For BMRB entry 25159: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.643 -0.303 RESID 71 (A): CA 54.633 54.633 51.544 3.090 RESID 71 (A): CB 18.769 18.769 17.825 0.944 RESID 72 (S): CB 71.097 71.097 63.804 7.293 RESID 73 (G): N 111.220 111.220 110.255 0.965 RESID 73 (G): C 174.830 174.830 172.848 1.982 RESID 73 (G): CA 45.362 45.362 44.522 0.840 RESID 73 (G): H 8.490 8.490 8.209 0.281 RESID 74 (G): N 108.920 108.920 107.267 1.653 RESID 74 (G): C 174.590 174.590 173.732 0.858 RESID 74 (G): CA 44.475 44.475 44.884 -0.409 RESID 74 (G): H 8.310 8.310 8.491 -0.181 RESID 75 (E): N 120.660 120.660 119.023 1.637 RESID 75 (E): HA 4.199 4.199 4.370 -0.171 RESID 75 (E): C 176.640 176.640 176.270 0.370 RESID 75 (E): CA 57.065 57.065 56.543 0.522 RESID 75 (E): CB 29.702 29.702 31.064 -1.362 RESID 75 (E): H 8.520 8.520 8.727 -0.207 RESID 76 (N): N 118.870 118.870 116.157 2.713 RESID 76 (N): HA 4.611 4.611 4.678 -0.067 RESID 76 (N): C 175.310 175.310 173.959 1.351 RESID 76 (N): CA 53.315 53.315 53.614 -0.299 RESID 76 (N): CB 38.441 38.441 39.492 -1.052 RESID 76 (N): H 8.510 8.510 7.950 0.560 RESID 77 (E): N 121.120 121.120 121.751 -0.631 RESID 77 (E): HA 4.217 4.217 4.253 -0.035 RESID 77 (E): C 176.880 176.880 176.877 0.003 RESID 77 (E): CA 56.920 56.920 57.596 -0.676 RESID 77 (E): CB 29.997 29.997 28.639 1.358 RESID 77 (E): H 8.310 8.310 8.533 -0.223 RESID 78 (R): N 121.400 121.400 125.524 -4.124 RESID 78 (R): HA 4.278 4.278 4.255 0.023 RESID 78 (R): C 176.390 176.390 176.891 -0.501 RESID 78 (R): CA 56.220 56.220 57.986 -1.766 RESID 78 (R): CB 30.293 30.293 30.939 -0.646 RESID 78 (R): H 8.290 8.290 8.377 -0.087 RESID 79 (E): N 122.330 122.330 114.663 7.667 RESID 79 (E): HA 4.234 4.234 4.399 -0.165 RESID 79 (E): C 177.750 177.750 174.753 2.997 RESID 79 (E): CA 56.590 56.590 57.077 -0.487 RESID 79 (E): CB 30.130 30.130 29.697 0.433 RESID 79 (E): H 8.500 8.500 8.149 0.351 RESID 80 (D): N 121.420 121.420 119.138 2.282 RESID 80 (D): HA 4.558 4.558 4.529 0.029 RESID 80 (D): C 176.220 176.220 175.007 1.213 RESID 80 (D): CA 54.250 54.250 54.535 -0.285 RESID 80 (D): CB 40.930 40.930 41.237 -0.307 RESID 80 (D): H 8.470 8.470 8.014 0.456 RESID 81 (L): N 122.090 122.090 121.687 0.403 RESID 81 (L): HA 4.279 4.279 4.317 -0.038 RESID 81 (L): CA 55.120 55.120 55.947 -0.827 RESID 81 (L): CB 42.407 42.407 42.095 0.312 RESID 81 (L): H 8.130 8.130 8.214 -0.084 RESID 82 (E): N 121.387 121.387 119.515 1.872 RESID 82 (E): HA 4.286 4.286 4.424 -0.138 RESID 82 (E): CA 58.769 58.769 56.582 2.187 RESID 82 (E): CB 29.997 29.997 30.553 -0.556 RESID 82 (E): H 8.395 8.395 8.546 -0.151 RESID 84 (E): N 122.202 122.202 122.798 -0.596 RESID 84 (E): HA 4.233 4.233 4.355 -0.122 RESID 84 (E): C 174.970 174.970 176.323 -1.353 RESID 84 (E): CA 55.769 55.769 56.015 -0.246 RESID 84 (E): H 8.441 8.441 8.577 -0.136 RESID 85 (W): N 125.675 125.675 122.139 3.536 RESID 85 (W): HA 4.199 4.199 4.550 -0.351 RESID 85 (W): C 174.920 174.920 176.171 -1.251 RESID 85 (W): CA 59.159 59.159 55.963 3.196 RESID 85 (W): CB 28.879 28.879 29.599 -0.720 RESID 85 (W): H 8.384 8.384 8.331 0.053 RESID 86 (K): N 127.860 127.860 127.465 0.395 RESID 86 (K): HA 4.177 4.177 4.372 -0.195 RESID 86 (K): CA 52.090 52.090 54.788 -2.698 RESID 86 (K): CB 33.543 33.543 31.501 2.042 RESID 86 (K): H 7.190 7.190 8.244 -1.054 RESID 87 (P): HA 3.192 3.192 4.290 -1.098 RESID 87 (P): CA 64.610 64.610 61.568 3.042 RESID 87 (P): CB 29.702 29.702 31.244 -1.542 RESID 88 (P): HA 3.826 3.826 4.374 -0.548 RESID 88 (P): C 174.710 174.710 175.559 -0.849 RESID 88 (P): CA 64.906 64.906 62.318 2.588 RESID 88 (P): CB 32.065 32.065 32.436 -0.371 RESID 89 (D): N 117.210 117.210 119.320 -2.110 RESID 89 (D): HA 4.417 4.417 4.747 -0.330 RESID 89 (D): C 175.760 175.760 177.128 -1.368 RESID 89 (D): CA 52.784 52.784 53.158 -0.374 RESID 89 (D): CB 41.628 41.628 43.201 -1.573 RESID 89 (D): H 7.890 7.890 8.318 -0.428 RESID 90 (E): N 117.530 117.530 122.215 -4.685 RESID 90 (E): HA 3.701 3.701 3.875 -0.174 RESID 90 (E): C 178.630 178.630 177.678 0.952 RESID 90 (E): CA 60.230 60.230 59.517 0.713 RESID 90 (E): CB 29.411 29.411 28.913 0.498 RESID 90 (E): H 8.560 8.560 8.845 -0.285 RESID 91 (E): N 119.410 119.410 120.178 -0.768 RESID 91 (E): HA 3.977 3.977 4.055 -0.078 RESID 91 (E): C 178.650 178.650 179.015 -0.365 RESID 91 (E): CA 59.159 59.159 59.169 -0.010 RESID 91 (E): CB 28.847 28.847 29.022 -0.175 RESID 91 (E): H 8.210 8.210 8.637 -0.427 RESID 92 (L): N 122.690 122.690 120.021 2.669 RESID 92 (L): HA 4.141 4.141 4.220 -0.079 RESID 92 (L): C 178.980 178.980 178.445 0.535 RESID 92 (L): CA 57.565 57.565 56.406 1.159 RESID 92 (L): CB 40.930 40.930 41.526 -0.596 RESID 92 (L): H 7.900 7.900 7.801 0.099 RESID 93 (I): N 118.640 118.640 121.048 -2.408 RESID 93 (I): HA 3.440 3.440 3.678 -0.238 RESID 93 (I): C 178.500 178.500 178.106 0.394 RESID 93 (I): CA 66.770 66.770 65.639 1.130 RESID 93 (I): CB 37.910 37.910 37.564 0.346 RESID 93 (I): H 8.390 8.390 7.546 0.844 RESID 94 (K): N 117.950 117.950 119.562 -1.612 RESID 94 (K): HA 3.841 3.841 4.049 -0.208 RESID 94 (K): C 178.660 178.660 179.002 -0.342 RESID 94 (K): CA 59.540 59.540 59.220 0.320 RESID 94 (K): CB 30.980 30.980 31.894 -0.914 RESID 94 (K): H 7.560 7.560 8.759 -1.199 RESID 95 (K): N 116.640 116.640 120.429 -3.789 RESID 95 (K): HA 4.094 4.094 4.074 0.020 RESID 95 (K): C 180.510 180.510 178.728 1.782 RESID 95 (K): CA 59.750 59.750 59.448 0.302 RESID 95 (K): CB 33.247 33.247 32.422 0.825 RESID 95 (K): H 7.660 7.660 7.369 0.291 RESID 96 (L): N 120.810 120.810 120.802 0.008 RESID 96 (L): HA 3.914 3.914 4.044 -0.130 RESID 96 (L): C 178.490 178.490 179.449 -0.959 RESID 96 (L): CA 58.590 58.590 58.015 0.575 RESID 96 (L): CB 43.293 43.293 42.270 1.023 RESID 96 (L): H 8.510 8.510 7.856 0.654 RESID 97 (V): N 119.720 119.720 118.657 1.063 RESID 97 (V): HA 3.250 3.250 3.615 -0.365 RESID 97 (V): C 177.990 177.990 176.830 1.160 RESID 97 (V): CA 68.189 68.189 66.090 2.099 RESID 97 (V): CB 31.179 31.179 31.752 -0.573 RESID 97 (V): H 8.840 8.840 7.933 0.907 RESID 98 (D): N 117.970 117.970 119.143 -1.173 RESID 98 (D): HA 4.345 4.345 4.445 -0.100 RESID 98 (D): C 179.880 179.880 178.942 0.938 RESID 98 (D): CA 57.034 57.034 57.439 -0.405 RESID 98 (D): CB 40.035 40.035 40.636 -0.602 RESID 98 (D): H 8.420 8.420 7.805 0.615 RESID 99 (Q): N 118.030 118.030 118.872 -0.842 RESID 99 (Q): HA 4.045 4.045 4.197 -0.152 RESID 99 (Q): C 177.980 177.980 178.929 -0.949 RESID 99 (Q): CA 57.600 57.600 58.340 -0.740 RESID 99 (Q): CB 29.406 29.406 28.688 0.718 RESID 99 (Q): H 7.920 7.920 7.921 -0.001 RESID 100 (I): N 119.140 119.140 121.213 -2.073 RESID 100 (I): HA 4.069 4.069 4.142 -0.073 RESID 100 (I): C 178.690 178.690 178.226 0.464 RESID 100 (I): CA 65.190 65.190 63.878 1.312 RESID 100 (I): CB 36.497 36.497 36.535 -0.038 RESID 100 (I): H 8.660 8.660 7.617 1.043 RESID 101 (E): N 119.410 119.410 119.592 -0.182 RESID 101 (E): HA 3.856 3.856 4.045 -0.189 RESID 101 (E): C 180.210 180.210 178.133 2.077 RESID 101 (E): CA 61.400 61.400 59.457 1.943 RESID 101 (E): CB 28.224 28.224 29.714 -1.490 RESID 101 (E): H 9.220 9.220 7.902 1.318 RESID 102 (F): N 118.190 118.190 117.343 0.847 RESID 102 (F): HA 4.247 4.247 4.409 -0.162 RESID 102 (F): C 179.540 179.540 177.904 1.636 RESID 102 (F): CA 62.346 62.346 59.907 2.439 RESID 102 (F): CB 37.379 37.379 40.047 -2.668 RESID 102 (F): H 7.720 7.720 7.580 0.140 RESID 103 (Y): N 120.220 120.220 124.079 -3.859 RESID 103 (Y): HA 4.248 4.248 4.508 -0.260 RESID 103 (Y): C 176.620 176.620 176.675 -0.055 RESID 103 (Y): CA 59.159 59.159 60.722 -1.563 RESID 103 (Y): CB 36.316 36.316 38.121 -1.805 RESID 103 (Y): H 7.860 7.860 8.890 -1.030 RESID 104 (F): N 112.310 112.310 116.786 -4.476 RESID 104 (F): HA 4.257 4.257 3.585 0.672 RESID 104 (F): C 173.850 173.850 174.826 -0.976 RESID 104 (F): CA 59.500 59.500 57.063 2.437 RESID 104 (F): CB 40.339 40.339 38.333 2.006 RESID 104 (F): H 7.530 7.530 7.489 0.041 RESID 105 (S): N 117.570 117.570 117.257 0.313 RESID 105 (S): HA 4.299 4.299 3.916 0.383 RESID 105 (S): C 174.770 174.770 174.841 -0.071 RESID 105 (S): CA 58.720 58.720 58.828 -0.107 RESID 105 (S): CB 64.680 64.680 63.771 0.909 RESID 105 (S): H 7.700 7.700 7.180 0.520 RESID 106 (D): N 123.930 123.930 125.670 -1.740 RESID 106 (D): HA 4.355 4.355 3.994 0.361 RESID 106 (D): C 178.370 178.370 177.948 0.422 RESID 106 (D): CA 58.530 58.530 57.916 0.614 RESID 106 (D): CB 39.504 39.504 40.561 -1.057 RESID 106 (D): H 9.350 9.350 8.631 0.719 RESID 107 (E): N 117.090 117.090 115.743 1.347 RESID 107 (E): HA 3.875 3.875 4.037 -0.162 RESID 107 (E): C 178.540 178.540 177.861 0.679 RESID 107 (E): CA 59.159 59.159 58.528 0.631 RESID 107 (E): CB 28.879 28.879 28.945 -0.066 RESID 107 (E): H 8.510 8.510 8.559 -0.049 RESID 108 (N): N 114.920 114.920 116.663 -1.743 RESID 108 (N): HA 4.395 4.395 4.551 -0.156 RESID 108 (N): C 177.350 177.350 177.669 -0.319 RESID 108 (N): CA 56.503 56.503 54.302 2.201 RESID 108 (N): CB 40.035 40.035 38.969 1.066 RESID 108 (N): H 7.370 7.370 7.818 -0.448 RESID 109 (L): N 119.790 119.790 122.379 -2.589 RESID 109 (L): HA 3.832 3.832 3.941 -0.109 RESID 109 (L): C 176.640 176.640 179.091 -2.451 RESID 109 (L): CA 58.380 58.380 58.653 -0.273 RESID 109 (L): CB 41.816 41.816 41.247 0.569 RESID 109 (L): H 8.810 8.810 8.415 0.395 RESID 110 (E): N 114.190 114.190 116.777 -2.587 RESID 110 (E): HA 2.753 2.753 4.543 -1.790 RESID 110 (E): C 177.170 177.170 177.530 -0.360 RESID 110 (E): CA 58.610 58.610 59.047 -0.437 RESID 110 (E): CB 28.879 28.879 29.255 -0.376 RESID 110 (E): H 7.260 7.260 7.980 -0.720 RESID 111 (K): N 114.020 114.020 117.205 -3.185 RESID 111 (K): HA 4.369 4.369 4.540 -0.171 RESID 111 (K): C 176.160 176.160 175.226 0.934 RESID 111 (K): CA 55.440 55.440 55.547 -0.107 RESID 111 (K): CB 33.838 33.838 32.894 0.944 RESID 111 (K): H 6.950 6.950 7.560 -0.610 RESID 112 (D): N 123.600 123.600 120.709 2.891 RESID 112 (D): HA 4.424 4.424 3.884 0.540 RESID 112 (D): C 173.950 173.950 174.797 -0.847 RESID 112 (D): CA 52.800 52.800 53.266 -0.466 RESID 112 (D): CB 40.035 40.035 41.174 -1.139 RESID 112 (D): H 7.850 7.850 8.257 -0.407 RESID 113 (A): N 126.190 126.190 120.929 5.261 RESID 113 (A): HA 4.013 4.013 4.080 -0.067 RESID 113 (A): C 180.040 180.040 178.079 1.961 RESID 113 (A): CA 54.909 54.909 54.106 0.803 RESID 113 (A): CB 18.769 18.769 18.317 0.452 RESID 113 (A): H 7.930 7.930 8.117 -0.187 RESID 114 (F): N 117.990 117.990 115.016 2.974 RESID 114 (F): HA 4.206 4.206 4.477 -0.271 RESID 114 (F): C 177.330 177.330 176.492 0.838 RESID 114 (F): CA 61.230 61.230 58.516 2.715 RESID 114 (F): CB 38.972 38.972 37.278 1.694 RESID 114 (F): H 8.270 8.270 7.081 1.189 RESID 115 (L): N 120.710 120.710 119.534 1.176 RESID 115 (L): HA 3.932 3.932 4.045 -0.113 RESID 115 (L): C 179.100 179.100 178.778 0.322 RESID 115 (L): CA 57.370 57.370 58.100 -0.730 RESID 115 (L): CB 41.816 41.816 42.522 -0.706 RESID 115 (L): H 7.910 7.910 7.084 0.826 RESID 116 (L): N 119.340 119.340 116.433 2.907 RESID 116 (L): HA 3.886 3.886 4.220 -0.334 RESID 116 (L): C 178.210 178.210 178.359 -0.149 RESID 116 (L): CA 58.120 58.120 58.321 -0.201 RESID 116 (L): CB 40.930 40.930 41.107 -0.177 RESID 116 (L): H 8.560 8.560 7.379 1.181 RESID 117 (K): N 116.530 116.530 117.782 -1.252 RESID 117 (K): HA 3.849 3.849 3.914 -0.065 RESID 117 (K): C 179.500 179.500 177.990 1.510 RESID 117 (K): CA 59.620 59.620 59.101 0.519 RESID 117 (K): CB 31.474 31.474 32.159 -0.685 RESID 117 (K): H 7.700 7.700 8.418 -0.718 RESID 118 (H): N 117.150 117.150 116.213 0.937 RESID 118 (H): HA 3.943 3.943 4.426 -0.483 RESID 118 (H): CA 61.283 61.283 58.757 2.526 RESID 118 (H): CB 30.473 30.473 30.373 0.100 RESID 118 (H): H 7.120 7.120 7.700 -0.580 RESID 119 (V): N 120.888 120.888 118.611 2.277 RESID 119 (V): HA 3.888 3.888 3.766 0.122 RESID 119 (V): CA 61.451 61.451 64.591 -3.140 RESID 119 (V): CB 32.065 32.065 32.461 -0.396 RESID 119 (V): H 8.005 8.005 7.620 0.385 RESID 124 (L): N 118.519 118.519 120.915 -2.396 RESID 124 (L): HA 3.095 3.095 4.245 -1.150 RESID 124 (L): CA 54.065 54.065 56.012 -1.947 RESID 124 (L): CB 42.407 42.407 42.166 0.241 RESID 124 (L): H 7.413 7.413 8.013 -0.600 RESID 125 (G): N 108.897 108.897 104.839 4.058 RESID 125 (G): CA 45.953 45.953 45.147 0.806 RESID 125 (G): H 8.100 8.100 7.995 0.105 RESID 126 (Y): HA 4.464 4.464 4.649 -0.185 RESID 126 (Y): C 176.920 176.920 173.775 3.145 RESID 126 (Y): CA 56.428 56.428 54.987 1.441 RESID 127 (V): N 120.600 120.600 124.056 -3.456 RESID 127 (V): HA 4.188 4.188 4.214 -0.026 RESID 127 (V): CA 60.810 60.810 60.331 0.479 RESID 127 (V): CB 35.611 35.611 33.162 2.449 RESID 127 (V): H 9.640 9.640 8.412 1.228 RESID 128 (S): N 119.600 119.600 123.281 -3.681 RESID 128 (S): HA 4.429 4.429 4.504 -0.075 RESID 128 (S): C 175.780 175.780 175.615 0.165 RESID 128 (S): CA 58.180 58.180 58.773 -0.593 RESID 128 (S): CB 63.260 63.260 63.426 -0.166 RESID 128 (S): H 8.630 8.630 8.910 -0.280 RESID 129 (V): N 129.140 129.140 128.869 0.271 RESID 129 (V): HA 3.586 3.586 3.619 -0.033 RESID 129 (V): CA 66.390 66.390 65.519 0.871 RESID 129 (V): CB 31.770 31.770 32.120 -0.350 RESID 129 (V): H 8.800 8.800 9.130 -0.330 RESID 130 (K): C 178.830 178.830 178.730 0.100 RESID 131 (L): N 122.480 122.480 120.656 1.824 RESID 131 (L): HA 3.959 3.959 4.072 -0.113 RESID 131 (L): C 180.140 180.140 178.621 1.519 RESID 131 (L): CA 58.060 58.060 57.623 0.437 RESID 131 (L): CB 41.520 41.520 41.693 -0.173 RESID 131 (L): H 7.470 7.470 7.645 -0.175 RESID 132 (L): N 118.680 118.680 119.679 -0.999 RESID 132 (L): HA 3.954 3.954 3.978 -0.024 RESID 132 (L): C 177.580 177.580 179.177 -1.597 RESID 132 (L): CA 58.096 58.096 57.949 0.147 RESID 132 (L): CB 41.628 41.628 41.073 0.555 RESID 132 (L): H 7.470 7.470 7.513 -0.043 RESID 133 (T): N 112.120 112.120 111.207 0.913 RESID 133 (T): HA 3.938 3.938 3.655 0.283 RESID 133 (T): C 172.470 172.470 174.366 -1.896 RESID 133 (T): CA 65.560 65.560 65.299 0.261 RESID 133 (T): CB 69.490 69.490 68.156 1.334 RESID 133 (T): H 7.520 7.520 7.610 -0.090 RESID 134 (S): N 113.230 113.230 114.303 -1.073 RESID 134 (S): HA 4.401 4.401 3.694 0.707 RESID 134 (S): C 174.450 174.450 173.243 1.207 RESID 134 (S): CA 58.730 58.730 56.292 2.438 RESID 134 (S): CB 64.471 64.471 62.895 1.576 RESID 134 (S): H 7.370 7.370 7.074 0.296 RESID 135 (F): N 124.420 124.420 123.813 0.607 RESID 135 (F): HA 4.604 4.604 4.472 0.132 RESID 135 (F): CA 56.280 56.280 54.775 1.505 RESID 135 (F): CB 37.910 37.910 39.696 -1.786 RESID 135 (F): H 7.550 7.550 7.354 0.196 RESID 136 (K): HA 3.720 3.720 3.802 -0.082 RESID 136 (K): C 178.200 178.200 177.249 0.951 RESID 136 (K): CA 57.315 57.315 59.541 -2.226 RESID 136 (K): CB 32.656 32.656 31.627 1.029 RESID 137 (K): N 113.900 113.900 115.423 -1.523 RESID 137 (K): HA 4.091 4.091 3.887 0.204 RESID 137 (K): C 178.280 178.280 177.718 0.562 RESID 137 (K): CA 58.790 58.790 57.420 1.370 RESID 137 (K): CB 31.770 31.770 31.491 0.279 RESID 137 (K): H 7.990 7.990 6.805 1.185 RESID 138 (V): N 118.460 118.460 119.214 -0.754 RESID 138 (V): HA 3.740 3.740 3.850 -0.110 RESID 138 (V): C 177.590 177.590 177.543 0.047 RESID 138 (V): CA 66.010 66.010 64.809 1.201 RESID 138 (V): CB 31.179 31.179 32.418 -1.239 RESID 138 (V): H 7.840 7.840 7.478 0.362 RESID 139 (K): N 119.470 119.470 119.541 -0.071 RESID 139 (K): HA 4.662 4.662 4.431 0.231 RESID 139 (K): C 177.520 177.520 177.094 0.426 RESID 139 (K): CA 58.270 58.270 59.057 -0.787 RESID 139 (K): CB 30.588 30.588 32.136 -1.548 RESID 139 (K): H 7.800 7.800 8.327 -0.527 RESID 140 (H): N 114.770 114.770 117.666 -2.896 RESID 140 (H): HA 4.396 4.396 4.403 -0.007 RESID 140 (H): C 176.060 176.060 176.104 -0.044 RESID 140 (H): CA 57.034 57.034 56.838 0.196 RESID 140 (H): CB 30.473 30.473 29.645 0.828 RESID 140 (H): H 7.220 7.220 7.950 -0.730 RESID 141 (L): N 119.310 119.310 119.150 0.160 RESID 141 (L): HA 4.237 4.237 4.222 0.015 RESID 141 (L): CA 55.790 55.790 56.797 -1.007 RESID 141 (L): CB 42.998 42.998 42.978 0.020 RESID 141 (L): H 7.990 7.990 8.008 -0.018 RESID 142 (T): N 113.150 113.150 108.135 5.015 RESID 142 (T): HA 4.414 4.414 4.553 -0.139 RESID 142 (T): C 169.770 169.770 173.513 -3.743 RESID 142 (T): CA 61.770 61.770 61.222 0.548 RESID 142 (T): CB 69.040 69.040 71.052 -2.012 RESID 142 (T): H 8.280 8.280 7.714 0.566 RESID 143 (R): N 120.030 120.030 120.090 -0.060 RESID 143 (R): HA 4.627 4.627 3.703 0.924 RESID 143 (R): C 176.220 176.220 176.074 0.146 RESID 143 (R): CA 54.480 54.480 57.528 -3.048 RESID 143 (R): CB 30.588 30.588 30.214 0.374 RESID 143 (R): H 8.210 8.210 8.238 -0.028 RESID 144 (D): N 123.740 123.740 120.720 3.020 RESID 144 (D): HA 4.870 4.870 4.623 0.247 RESID 144 (D): C 176.740 176.740 176.936 -0.196 RESID 144 (D): CA 52.680 52.680 53.634 -0.954 RESID 144 (D): CB 43.589 43.589 39.331 4.258 RESID 144 (D): H 8.510 8.510 8.048 0.462 RESID 145 (W): N 127.670 127.670 121.928 5.742 RESID 145 (W): HA 4.524 4.524 4.545 -0.021 RESID 145 (W): C 176.500 176.500 178.158 -1.658 RESID 145 (W): CA 56.133 56.133 58.656 -2.523 RESID 145 (W): CB 27.633 27.633 28.481 -0.848 RESID 145 (W): H 8.880 8.880 8.616 0.264 RESID 146 (R): N 121.190 121.190 118.225 2.965 RESID 146 (R): HA 4.724 4.724 4.266 0.458 RESID 146 (R): C 180.660 180.660 179.131 1.529 RESID 146 (R): CA 58.630 58.630 59.538 -0.908 RESID 146 (R): CB 27.929 27.929 29.617 -1.688 RESID 146 (R): H 7.640 7.640 8.239 -0.599 RESID 147 (T): N 120.360 120.360 114.797 5.563 RESID 147 (T): HA 4.694 4.694 4.228 0.466 RESID 147 (T): C 175.110 175.110 176.300 -1.190 RESID 147 (T): CA 67.658 67.658 66.010 1.648 RESID 147 (T): CB 70.314 70.314 67.933 2.381 RESID 147 (T): H 7.790 7.790 8.458 -0.668 RESID 148 (T): N 118.990 118.990 118.221 0.769 RESID 148 (T): HA 4.175 4.175 4.058 0.117 RESID 148 (T): C 175.730 175.730 176.175 -0.445 RESID 148 (T): CA 66.910 66.910 67.410 -0.500 RESID 148 (T): CB 68.474 68.474 68.678 -0.204 RESID 148 (T): H 7.520 7.520 7.926 -0.406 RESID 149 (A): N 120.840 120.840 124.885 -4.045 RESID 149 (A): HA 3.836 3.836 4.171 -0.335 RESID 149 (A): C 178.510 178.510 179.493 -0.983 RESID 149 (A): CA 55.971 55.971 55.119 0.852 RESID 149 (A): CB 18.474 18.474 18.436 0.038 RESID 149 (A): H 8.750 8.750 8.479 0.271 RESID 150 (H): N 115.430 115.430 119.117 -3.687 RESID 150 (H): HA 3.972 3.972 4.249 -0.277 RESID 150 (H): C 177.730 177.730 177.771 -0.041 RESID 150 (H): CA 60.221 60.221 60.377 -0.155 RESID 150 (H): CB 31.535 31.535 29.738 1.797 RESID 150 (H): H 7.800 7.800 8.067 -0.267 RESID 151 (A): N 117.280 117.280 121.721 -4.441 RESID 151 (A): HA 4.148 4.148 4.267 -0.119 RESID 151 (A): C 178.660 178.660 180.253 -1.593 RESID 151 (A): CA 54.990 54.990 55.160 -0.170 RESID 151 (A): CB 19.849 19.849 18.311 1.538 RESID 151 (A): H 8.160 8.160 8.658 -0.498 RESID 152 (L): N 112.510 112.510 119.999 -7.489 RESID 152 (L): HA 3.840 3.840 4.118 -0.278 RESID 152 (L): C 178.260 178.260 179.047 -0.787 RESID 152 (L): CA 56.750 56.750 56.839 -0.089 RESID 152 (L): CB 41.225 41.225 41.169 0.056 RESID 152 (L): H 7.830 7.830 7.845 -0.015 RESID 153 (K): N 120.530 120.530 120.333 0.197 RESID 153 (K): HA 3.715 3.715 4.116 -0.401 RESID 153 (K): C 177.240 177.240 178.950 -1.710 RESID 153 (K): CA 59.120 59.120 59.190 -0.070 RESID 153 (K): CB 31.179 31.179 32.058 -0.879 RESID 153 (K): H 7.500 7.500 7.802 -0.302 RESID 154 (Y): N 115.650 115.650 115.671 -0.021 RESID 154 (Y): HA 4.223 4.223 4.604 -0.381 RESID 154 (Y): C 176.010 176.010 175.267 0.743 RESID 154 (Y): CA 58.096 58.096 57.458 0.638 RESID 154 (Y): CB 36.848 36.848 38.347 -1.499 RESID 154 (Y): H 8.020 8.020 7.591 0.429 RESID 155 (S): N 113.770 113.770 116.726 -2.956 RESID 155 (S): HA 4.515 4.515 4.607 -0.092 RESID 155 (S): C 175.610 175.610 174.406 1.204 RESID 155 (S): CA 57.450 57.450 56.954 0.496 RESID 155 (S): CB 64.370 64.370 62.949 1.421 RESID 155 (S): H 7.110 7.110 8.299 -1.189 RESID 156 (V): N 121.740 121.740 128.619 -6.879 RESID 156 (V): HA 4.447 4.447 4.245 0.202 RESID 156 (V): C 177.090 177.090 176.162 0.928 RESID 156 (V): CA 57.340 57.340 60.744 -3.404 RESID 156 (V): CB 31.770 31.770 31.578 0.192 RESID 156 (V): H 9.150 9.150 8.715 0.435 RESID 157 (V): N 117.050 117.050 119.692 -2.642 RESID 157 (V): HA 4.173 4.173 3.877 0.296 RESID 157 (V): C 174.660 174.660 176.588 -1.928 RESID 157 (V): CA 62.346 62.346 64.834 -2.488 RESID 157 (V): CB 33.129 33.129 32.075 1.054 RESID 157 (V): H 7.500 7.500 7.850 -0.350 RESID 158 (L): N 120.750 120.750 117.953 2.797 RESID 158 (L): HA 4.979 4.979 4.578 0.401 RESID 158 (L): C 175.570 175.570 175.763 -0.193 RESID 158 (L): CA 52.550 52.550 53.498 -0.948 RESID 158 (L): CB 42.691 42.691 42.884 -0.193 RESID 158 (L): H 7.570 7.570 7.628 -0.058 RESID 159 (E): N 119.030 119.030 121.259 -2.229 RESID 159 (E): HA 4.644 4.644 4.429 0.215 RESID 159 (E): CA 53.846 53.846 55.089 -1.243 RESID 159 (E): CB 33.838 33.838 29.907 3.931 RESID 159 (E): H 8.990 8.990 8.256 0.734 RESID 160 (L): N 125.630 125.630 126.624 -0.994 RESID 160 (L): HA 5.129 5.129 4.546 0.583 RESID 160 (L): C 178.400 178.400 176.606 1.794 RESID 160 (L): CA 53.846 53.846 53.725 0.121 RESID 160 (L): CB 45.362 45.362 44.181 1.181 RESID 160 (L): H 8.510 8.510 8.088 0.422 RESID 161 (N): N 120.300 120.300 119.885 0.415 RESID 161 (N): HA 4.538 4.538 4.533 0.005 RESID 161 (N): C 176.730 176.730 176.555 0.175 RESID 161 (N): CA 51.722 51.722 53.438 -1.716 RESID 161 (N): CB 37.088 37.088 40.126 -3.038 RESID 161 (N): H 8.410 8.410 7.723 0.687 RESID 162 (E): N 117.630 117.630 120.775 -3.145 RESID 162 (E): HA 3.939 3.939 3.935 0.004 RESID 162 (E): C 176.930 176.930 176.728 0.202 RESID 162 (E): CA 60.290 60.290 60.023 0.267 RESID 162 (E): CB 29.111 29.111 29.514 -0.403 RESID 162 (E): H 8.790 8.790 8.808 -0.018 RESID 163 (D): N 114.240 114.240 115.669 -1.429 RESID 163 (D): HA 4.424 4.424 4.428 -0.004 RESID 163 (D): C 175.510 175.510 175.686 -0.176 RESID 163 (D): CA 52.253 52.253 53.257 -1.004 RESID 163 (D): CB 40.043 40.043 40.130 -0.087 RESID 163 (D): H 7.100 7.100 8.124 -1.024 RESID 164 (H): N 111.800 111.800 116.207 -4.407 RESID 164 (H): HA 4.072 4.072 4.293 -0.221 RESID 164 (H): C 172.300 172.300 174.373 -2.073 RESID 164 (H): CA 56.503 56.503 56.906 -0.403 RESID 164 (H): CB 27.286 27.286 27.590 -0.304 RESID 164 (H): H 7.590 7.590 8.295 -0.705 RESID 165 (R): N 112.090 112.090 114.232 -2.142 RESID 165 (R): HA 4.283 4.283 4.341 -0.058 RESID 165 (R): C 176.390 176.390 176.084 0.306 RESID 165 (R): CA 57.010 57.010 56.070 0.940 RESID 165 (R): CB 31.474 31.474 30.645 0.829 RESID 165 (R): H 8.140 8.140 8.072 0.068 RESID 166 (K): N 119.650 119.650 117.341 2.309 RESID 166 (K): HA 5.097 5.097 5.142 -0.045 RESID 166 (K): C 172.600 172.600 175.097 -2.497 RESID 166 (K): CA 54.460 54.460 54.763 -0.303 RESID 166 (K): CB 37.088 37.088 36.740 0.348 RESID 166 (K): H 8.260 8.260 7.419 0.841 RESID 167 (V): N 118.850 118.850 120.967 -2.117 RESID 167 (V): HA 5.393 5.393 4.563 0.830 RESID 167 (V): C 171.490 171.490 173.619 -2.129 RESID 167 (V): CA 58.470 58.470 61.605 -3.135 RESID 167 (V): CB 35.785 35.785 33.972 1.813 RESID 167 (V): H 9.300 9.300 8.955 0.345 RESID 168 (R): N 123.130 123.130 126.105 -2.975 RESID 168 (R): HA 4.922 4.922 5.155 -0.233 RESID 168 (R): C 174.150 174.150 174.417 -0.267 RESID 168 (R): CA 52.910 52.910 53.618 -0.709 RESID 168 (R): CB 34.134 34.134 32.959 1.175 RESID 168 (R): H 8.800 8.800 8.898 -0.098 RESID 169 (R): N 121.510 121.510 120.024 1.486 RESID 169 (R): HA 4.429 4.429 4.325 0.104 RESID 169 (R): C 177.450 177.450 175.718 1.732 RESID 169 (R): CA 55.750 55.750 55.461 0.289 RESID 169 (R): CB 31.770 31.770 31.237 0.533 RESID 169 (R): H 9.140 9.140 7.836 1.304 RESID 170 (T): N 115.680 115.680 110.717 4.963 RESID 170 (T): HA 3.886 3.886 4.414 -0.528 RESID 170 (T): CA 64.300 64.300 62.307 1.993 RESID 170 (T): CB 68.590 68.590 69.277 -0.687 RESID 170 (T): H 8.090 8.090 8.087 0.003 RESID 171 (T): N 115.790 115.790 115.710 0.080 RESID 171 (T): HA 4.412 4.412 4.639 -0.227 RESID 171 (T): CA 58.920 58.920 59.276 -0.356 RESID 171 (T): CB 68.720 68.720 69.439 -0.718 RESID 171 (T): H 7.640 7.640 7.572 0.068 RESID 172 (P): HA 4.217 4.217 5.061 -0.844 RESID 172 (P): CA 59.974 59.974 62.746 -2.772 RESID 172 (P): CB 32.065 32.065 32.807 -0.742 RESID 173 (V): N 126.160 126.160 118.669 7.491 RESID 173 (V): HA 4.241 4.241 4.440 -0.199 RESID 173 (V): CA 60.060 60.060 57.733 2.327 RESID 173 (V): CB 32.065 32.065 32.048 0.017 RESID 173 (V): H 8.650 8.650 7.882 0.768 RESID 174 (P): HA 4.122 4.122 4.249 -0.127 RESID 174 (P): CA 59.383 59.383 63.239 -3.856 RESID 174 (P): CB 31.770 31.770 31.855 -0.084 RESID 175 (L): N 117.660 117.660 117.022 0.638 RESID 175 (L): HA 3.964 3.964 4.364 -0.400 RESID 175 (L): C 177.820 177.820 176.177 1.643 RESID 175 (L): CA 54.930 54.930 54.885 0.045 RESID 175 (L): CB 41.520 41.520 42.504 -0.984 RESID 175 (L): H 7.690 7.690 7.861 -0.171 RESID 176 (F): N 126.420 126.420 113.066 13.354 RESID 176 (F): HA 4.830 4.830 5.009 -0.179 RESID 176 (F): CA 56.870 56.870 54.269 2.601 RESID 176 (F): CB 38.270 38.270 38.538 -0.268 RESID 176 (F): H 9.010 9.010 6.816 2.194 RESID 177 (P): HA 4.278 4.278 4.491 -0.213 RESID 177 (P): C 177.740 177.740 176.760 0.980 RESID 177 (P): CA 65.002 65.002 63.994 1.008 RESID 177 (P): CB 32.067 32.067 32.353 -0.286 RESID 178 (N): N 114.410 114.410 115.092 -0.682 RESID 178 (N): HA 4.582 4.582 4.698 -0.116 RESID 178 (N): C 175.590 175.590 176.593 -1.003 RESID 178 (N): CA 53.315 53.315 54.134 -0.819 RESID 178 (N): CB 37.384 37.384 38.687 -1.303 RESID 178 (N): H 8.650 8.650 8.204 0.446 RESID 179 (E): N 129.180 129.180 118.671 10.509 RESID 179 (E): HA 4.144 4.144 4.307 -0.163 RESID 179 (E): CA 57.565 57.565 57.207 0.358 RESID 179 (E): CB 30.883 30.883 30.116 0.767 RESID 179 (E): H 7.820 7.820 8.464 -0.644 RESID 180 (N): N 119.300 119.300 117.742 1.558 RESID 180 (N): HA 4.670 4.670 4.981 -0.311 RESID 180 (N): C 174.630 174.630 173.521 1.109 RESID 180 (N): CA 52.890 52.890 53.074 -0.184 RESID 180 (N): CB 38.861 38.861 40.156 -1.295 RESID 180 (N): H 8.330 8.330 7.994 0.336 RESID 181 (L): N 123.830 123.830 125.337 -1.507 RESID 181 (L): HA 4.547 4.547 4.921 -0.374 RESID 181 (L): CA 52.980 52.980 51.800 1.180 RESID 181 (L): CB 41.520 41.520 42.064 -0.544 RESID 181 (L): H 8.140 8.140 8.474 -0.334 RESID 182 (P): C 176.300 176.300 177.273 -0.973 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.293 ----- RESID 73 (G): 0.965 ----- 1.982 0.840 ----- 0.281 RESID 74 (G): 1.653 ----- 0.858 -0.409 ----- -0.181 RESID 75 (E): 1.637 -0.171 0.370 0.522 -1.362 -0.207 RESID 76 (N): 2.713 -0.067 1.351 -0.299 -1.052 0.560 RESID 77 (E): -0.631 -0.035 0.003 -0.676 1.358 -0.223 RESID 78 (R): -4.124 0.023 -0.501 -1.766 -0.646 -0.087 RESID 79 (E): 7.667 -0.165 2.997 -0.487 0.433 0.351 RESID 80 (D): 2.282 0.029 1.213 -0.285 -0.307 0.456 RESID 81 (L): 0.403 -0.038 ----- -0.827 0.312 -0.084 RESID 82 (E): 1.872 -0.138 ----- 2.187 -0.556 -0.151 RESID 84 (E): -0.596 -0.122 -1.353 -0.246 ----- -0.136 RESID 85 (W): 3.536 -0.351 -1.251 3.196 -0.720 0.053 RESID 86 (K): 0.395 -0.195 ----- -2.698 2.042 -1.054 RESID 87 (P): ----- -1.098 ----- 3.042 -1.542 ----- RESID 88 (P): ----- -0.548 -0.849 2.588 -0.371 ----- RESID 89 (D): -2.110 -0.330 -1.368 -0.374 -1.573 -0.428 RESID 90 (E): -4.685 -0.174 0.952 0.713 0.498 -0.285 RESID 91 (E): -0.768 -0.078 -0.365 -0.010 -0.175 -0.427 RESID 92 (L): 2.669 -0.079 0.535 1.159 -0.596 0.099 RESID 93 (I): -2.408 -0.238 0.394 1.130 0.346 0.844 RESID 94 (K): -1.612 -0.208 -0.342 0.320 -0.914 -1.199 RESID 95 (K): -3.789 0.020 1.782 0.302 0.825 0.291 RESID 96 (L): 0.008 -0.130 -0.959 0.575 1.023 0.654 RESID 97 (V): 1.063 -0.365 1.160 2.099 -0.573 0.907 RESID 98 (D): -1.173 -0.100 0.938 -0.405 -0.602 0.615 RESID 99 (Q): -0.842 -0.152 -0.949 -0.740 0.718 -0.001 RESID 100 (I): -2.073 -0.073 0.464 1.312 -0.038 1.043 RESID 101 (E): -0.182 -0.189 2.077 1.943 -1.490 1.318 RESID 102 (F): 0.847 -0.162 1.636 2.439 -2.668 0.140 RESID 103 (Y): -3.859 -0.260 -0.055 -1.563 -1.805 -1.030 RESID 104 (F): -4.476 0.672 -0.976 2.437 2.006 0.041 RESID 105 (S): 0.313 0.383 -0.071 -0.107 0.909 0.520 RESID 106 (D): -1.740 0.361 0.422 0.614 -1.057 0.719 RESID 107 (E): 1.347 -0.162 0.679 0.631 -0.066 -0.049 RESID 108 (N): -1.743 -0.156 -0.319 2.201 1.066 -0.448 RESID 109 (L): -2.589 -0.109 -2.451 -0.273 0.569 0.395 RESID 110 (E): -2.587 -1.790 -0.360 -0.437 -0.376 -0.720 RESID 111 (K): -3.185 -0.171 0.934 -0.107 0.944 -0.610 RESID 112 (D): 2.891 0.540 -0.847 -0.466 -1.139 -0.407 RESID 113 (A): 5.261 -0.067 1.961 0.803 0.452 -0.187 RESID 114 (F): 2.974 -0.271 0.838 2.715 1.694 1.189 RESID 115 (L): 1.176 -0.113 0.322 -0.730 -0.706 0.826 RESID 116 (L): 2.907 -0.334 -0.149 -0.201 -0.177 1.181 RESID 117 (K): -1.252 -0.065 1.510 0.519 -0.685 -0.718 RESID 118 (H): 0.937 -0.483 ----- 2.526 0.100 -0.580 RESID 119 (V): 2.277 0.122 ----- -3.140 -0.396 0.385 RESID 124 (L): -2.396 -1.150 ----- -1.947 0.241 -0.600 RESID 125 (G): 4.058 ----- ----- 0.806 ----- 0.105 RESID 126 (Y): ----- -0.185 3.145 1.441 ----- ----- RESID 127 (V): -3.456 -0.026 ----- 0.479 2.449 1.228 RESID 128 (S): -3.681 -0.075 0.165 -0.593 -0.166 -0.280 RESID 129 (V): 0.271 -0.033 ----- 0.871 -0.350 -0.330 RESID 130 (K): ----- ----- 0.100 ----- ----- ----- RESID 131 (L): 1.824 -0.113 1.519 0.437 -0.173 -0.175 RESID 132 (L): -0.999 -0.024 -1.597 0.147 0.555 -0.043 RESID 133 (T): 0.913 0.283 -1.896 0.261 1.334 -0.090 RESID 134 (S): -1.073 0.707 1.207 2.438 1.576 0.296 RESID 135 (F): 0.607 0.132 ----- 1.505 -1.786 0.196 RESID 136 (K): ----- -0.082 0.951 -2.226 1.029 ----- RESID 137 (K): -1.523 0.204 0.562 1.370 0.279 1.185 RESID 138 (V): -0.754 -0.110 0.047 1.201 -1.239 0.362 RESID 139 (K): -0.071 0.231 0.426 -0.787 -1.548 -0.527 RESID 140 (H): -2.896 -0.007 -0.044 0.196 0.828 -0.730 RESID 141 (L): 0.160 0.015 ----- -1.007 0.020 -0.018 RESID 142 (T): 5.015 -0.139 -3.743 0.548 -2.012 0.566 RESID 143 (R): -0.060 0.924 0.146 -3.048 0.374 -0.028 RESID 144 (D): 3.020 0.247 -0.196 -0.954 4.258 0.462 RESID 145 (W): 5.742 -0.021 -1.658 -2.523 -0.848 0.264 RESID 146 (R): 2.965 0.458 1.529 -0.908 -1.688 -0.599 RESID 147 (T): 5.563 0.466 -1.190 1.648 2.381 -0.668 RESID 148 (T): 0.769 0.117 -0.445 -0.500 -0.204 -0.406 RESID 149 (A): -4.045 -0.335 -0.983 0.852 0.038 0.271 RESID 150 (H): -3.687 -0.277 -0.041 -0.155 1.797 -0.267 RESID 151 (A): -4.441 -0.119 -1.593 -0.170 1.538 -0.498 RESID 152 (L): -7.489 -0.278 -0.787 -0.089 0.056 -0.015 RESID 153 (K): 0.197 -0.401 -1.710 -0.070 -0.879 -0.302 RESID 154 (Y): -0.021 -0.381 0.743 0.638 -1.499 0.429 RESID 155 (S): -2.956 -0.092 1.204 0.496 1.421 -1.189 RESID 156 (V): -6.879 0.202 0.928 -3.404 0.192 0.435 RESID 157 (V): -2.642 0.296 -1.928 -2.488 1.054 -0.350 RESID 158 (L): 2.797 0.401 -0.193 -0.948 -0.193 -0.058 RESID 159 (E): -2.229 0.215 ----- -1.243 3.931 0.734 RESID 160 (L): -0.994 0.583 1.794 0.121 1.181 0.422 RESID 161 (N): 0.415 0.005 0.175 -1.716 -3.038 0.687 RESID 162 (E): -3.145 0.004 0.202 0.267 -0.403 -0.018 RESID 163 (D): -1.429 -0.004 -0.176 -1.004 -0.087 -1.024 RESID 164 (H): -4.407 -0.221 -2.073 -0.403 -0.304 -0.705 RESID 165 (R): -2.142 -0.058 0.306 0.940 0.829 0.068 RESID 166 (K): 2.309 -0.045 -2.497 -0.303 0.348 0.841 RESID 167 (V): -2.117 0.830 -2.129 -3.135 1.813 0.345 RESID 168 (R): -2.975 -0.233 -0.267 -0.709 1.175 -0.098 RESID 169 (R): 1.486 0.104 1.732 0.289 0.533 1.304 RESID 170 (T): 4.963 -0.528 ----- 1.993 -0.687 0.003 RESID 171 (T): 0.080 -0.227 ----- -0.356 -0.718 0.068 RESID 172 (P): ----- -0.844 ----- -2.772 -0.742 ----- RESID 173 (V): 7.491 -0.199 ----- 2.327 0.017 0.768 RESID 174 (P): ----- -0.127 ----- -3.856 -0.084 ----- RESID 175 (L): 0.638 -0.400 1.643 0.045 -0.984 -0.171 RESID 176 (F): 13.354 -0.179 ----- 2.601 -0.268 2.194 RESID 177 (P): ----- -0.213 0.980 1.008 -0.286 ----- RESID 178 (N): -0.682 -0.116 -1.003 -0.819 -1.303 0.446 RESID 179 (E): 10.509 -0.163 ----- 0.358 0.767 -0.644 RESID 180 (N): 1.558 -0.311 1.109 -0.184 -1.295 0.336 RESID 181 (L): -1.507 -0.374 ----- 1.180 -0.544 -0.334 RESID 182 (P): ----- ----- -0.973 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.375 ppm Count: 96 Average Difference: -0.077 +/- 3.392 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 107 Average Difference: 0.089 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.290 ppm Count: 84 Average Difference: -0.068 +/- 1.296 ppm DATA CS_STAT_INFO CA RMS: 1.519 ppm Count: 104 Average Difference: -0.113 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 100 Average Difference: -0.106 +/- 1.428 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 96 Average Difference: -0.078 +/- 0.620 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.761 -0.421 RESID 71 (A): CA 54.633 54.633 51.428 3.205 RESID 71 (A): CB 18.769 18.769 20.771 -2.002 RESID 72 (S): CB 71.097 71.097 63.329 7.768 RESID 73 (G): N 111.220 111.220 113.008 -1.788 RESID 73 (G): C 174.830 174.830 173.485 1.345 RESID 73 (G): CA 45.362 45.362 45.023 0.339 RESID 73 (G): H 8.490 8.490 8.312 0.178 RESID 74 (G): N 108.920 108.920 107.685 1.235 RESID 74 (G): C 174.590 174.590 173.391 1.199 RESID 74 (G): CA 44.475 44.475 45.386 -0.911 RESID 74 (G): H 8.310 8.310 8.312 -0.002 RESID 75 (E): N 120.660 120.660 123.618 -2.958 RESID 75 (E): HA 4.199 4.199 4.414 -0.215 RESID 75 (E): C 176.640 176.640 176.300 0.340 RESID 75 (E): CA 57.065 57.065 56.925 0.140 RESID 75 (E): CB 29.702 29.702 31.430 -1.728 RESID 75 (E): H 8.520 8.520 8.734 -0.214 RESID 76 (N): N 118.870 118.870 118.176 0.694 RESID 76 (N): HA 4.611 4.611 4.769 -0.158 RESID 76 (N): C 175.310 175.310 174.269 1.041 RESID 76 (N): CA 53.315 53.315 53.199 0.116 RESID 76 (N): CB 38.441 38.441 39.387 -0.946 RESID 76 (N): H 8.510 8.510 8.484 0.026 RESID 77 (E): N 121.120 121.120 120.152 0.968 RESID 77 (E): HA 4.217 4.217 4.443 -0.226 RESID 77 (E): C 176.880 176.880 175.553 1.327 RESID 77 (E): CA 56.920 56.920 56.707 0.213 RESID 77 (E): CB 29.997 29.997 30.433 -0.436 RESID 77 (E): H 8.310 8.310 8.036 0.274 RESID 78 (R): N 121.400 121.400 120.163 1.237 RESID 78 (R): HA 4.278 4.278 4.602 -0.324 RESID 78 (R): C 176.390 176.390 175.377 1.013 RESID 78 (R): CA 56.220 56.220 56.566 -0.346 RESID 78 (R): CB 30.293 30.293 29.555 0.738 RESID 78 (R): H 8.290 8.290 8.419 -0.129 RESID 79 (E): N 122.330 122.330 118.402 3.928 RESID 79 (E): HA 4.234 4.234 4.349 -0.115 RESID 79 (E): C 177.750 177.750 176.201 1.549 RESID 79 (E): CA 56.590 56.590 56.803 -0.213 RESID 79 (E): CB 30.130 30.130 30.675 -0.545 RESID 79 (E): H 8.500 8.500 8.267 0.233 RESID 80 (D): N 121.420 121.420 118.998 2.422 RESID 80 (D): HA 4.558 4.558 4.659 -0.101 RESID 80 (D): C 176.220 176.220 175.012 1.208 RESID 80 (D): CA 54.250 54.250 54.396 -0.146 RESID 80 (D): CB 40.930 40.930 41.582 -0.652 RESID 80 (D): H 8.470 8.470 8.026 0.444 RESID 81 (L): N 122.090 122.090 122.075 0.015 RESID 81 (L): HA 4.279 4.279 4.274 0.005 RESID 81 (L): CA 55.120 55.120 55.827 -0.707 RESID 81 (L): CB 42.407 42.407 39.758 2.650 RESID 81 (L): H 8.130 8.130 8.284 -0.154 RESID 82 (E): N 121.387 121.387 123.832 -2.445 RESID 82 (E): HA 4.286 4.286 4.453 -0.167 RESID 82 (E): CA 58.769 58.769 56.381 2.388 RESID 82 (E): CB 29.997 29.997 31.645 -1.648 RESID 82 (E): H 8.395 8.395 8.426 -0.031 RESID 84 (E): N 122.202 122.202 123.809 -1.607 RESID 84 (E): HA 4.233 4.233 4.318 -0.085 RESID 84 (E): C 174.970 174.970 176.341 -1.371 RESID 84 (E): CA 55.769 55.769 56.195 -0.426 RESID 84 (E): H 8.441 8.441 8.709 -0.268 RESID 85 (W): N 125.675 125.675 122.706 2.969 RESID 85 (W): HA 4.199 4.199 4.586 -0.387 RESID 85 (W): C 174.920 174.920 176.124 -1.204 RESID 85 (W): CA 59.159 59.159 56.132 3.027 RESID 85 (W): CB 28.879 28.879 29.848 -0.969 RESID 85 (W): H 8.384 8.384 8.416 -0.032 RESID 86 (K): N 127.860 127.860 127.768 0.092 RESID 86 (K): HA 4.177 4.177 4.374 -0.197 RESID 86 (K): CA 52.090 52.090 54.528 -2.438 RESID 86 (K): CB 33.543 33.543 32.337 1.206 RESID 86 (K): H 7.190 7.190 8.323 -1.133 RESID 87 (P): HA 3.192 3.192 4.601 -1.409 RESID 87 (P): CA 64.610 64.610 61.785 2.825 RESID 87 (P): CB 29.702 29.702 31.487 -1.785 RESID 88 (P): HA 3.826 3.826 4.468 -0.642 RESID 88 (P): C 174.710 174.710 175.664 -0.954 RESID 88 (P): CA 64.906 64.906 62.115 2.791 RESID 88 (P): CB 32.065 32.065 32.600 -0.535 RESID 89 (D): N 117.210 117.210 119.017 -1.807 RESID 89 (D): HA 4.417 4.417 4.758 -0.341 RESID 89 (D): C 175.760 175.760 176.871 -1.111 RESID 89 (D): CA 52.784 52.784 53.389 -0.605 RESID 89 (D): CB 41.628 41.628 43.310 -1.682 RESID 89 (D): H 7.890 7.890 8.449 -0.559 RESID 90 (E): N 117.530 117.530 121.868 -4.338 RESID 90 (E): HA 3.701 3.701 3.809 -0.108 RESID 90 (E): C 178.630 178.630 177.783 0.847 RESID 90 (E): CA 60.230 60.230 59.431 0.799 RESID 90 (E): CB 29.411 29.411 29.012 0.399 RESID 90 (E): H 8.560 8.560 8.845 -0.285 RESID 91 (E): N 119.410 119.410 119.831 -0.421 RESID 91 (E): HA 3.977 3.977 4.028 -0.051 RESID 91 (E): C 178.650 178.650 178.967 -0.317 RESID 91 (E): CA 59.159 59.159 59.238 -0.079 RESID 91 (E): CB 28.847 28.847 28.959 -0.112 RESID 91 (E): H 8.210 8.210 8.621 -0.411 RESID 92 (L): N 122.690 122.690 119.981 2.709 RESID 92 (L): HA 4.141 4.141 4.239 -0.098 RESID 92 (L): C 178.980 178.980 178.497 0.483 RESID 92 (L): CA 57.565 57.565 56.179 1.386 RESID 92 (L): CB 40.930 40.930 41.443 -0.513 RESID 92 (L): H 7.900 7.900 7.792 0.108 RESID 93 (I): N 118.640 118.640 121.252 -2.612 RESID 93 (I): HA 3.440 3.440 3.655 -0.215 RESID 93 (I): C 178.500 178.500 178.063 0.437 RESID 93 (I): CA 66.770 66.770 65.683 1.087 RESID 93 (I): CB 37.910 37.910 37.551 0.359 RESID 93 (I): H 8.390 8.390 7.643 0.747 RESID 94 (K): N 117.950 117.950 119.918 -1.968 RESID 94 (K): HA 3.841 3.841 4.010 -0.169 RESID 94 (K): C 178.660 178.660 178.975 -0.315 RESID 94 (K): CA 59.540 59.540 60.081 -0.541 RESID 94 (K): CB 30.980 30.980 32.223 -1.243 RESID 94 (K): H 7.560 7.560 8.643 -1.083 RESID 95 (K): N 116.640 116.640 120.520 -3.880 RESID 95 (K): HA 4.094 4.094 4.006 0.088 RESID 95 (K): C 180.510 180.510 178.960 1.550 RESID 95 (K): CA 59.750 59.750 59.462 0.288 RESID 95 (K): CB 33.247 33.247 32.448 0.799 RESID 95 (K): H 7.660 7.660 7.473 0.187 RESID 96 (L): N 120.810 120.810 120.214 0.596 RESID 96 (L): HA 3.914 3.914 4.007 -0.093 RESID 96 (L): C 178.490 178.490 179.303 -0.813 RESID 96 (L): CA 58.590 58.590 57.984 0.606 RESID 96 (L): CB 43.293 43.293 42.130 1.163 RESID 96 (L): H 8.510 8.510 7.793 0.717 RESID 97 (V): N 119.720 119.720 119.034 0.686 RESID 97 (V): HA 3.250 3.250 3.522 -0.272 RESID 97 (V): C 177.990 177.990 177.134 0.856 RESID 97 (V): CA 68.189 68.189 66.206 1.983 RESID 97 (V): CB 31.179 31.179 31.800 -0.621 RESID 97 (V): H 8.840 8.840 7.920 0.920 RESID 98 (D): N 117.970 117.970 118.466 -0.496 RESID 98 (D): HA 4.345 4.345 4.366 -0.021 RESID 98 (D): C 179.880 179.880 178.575 1.305 RESID 98 (D): CA 57.034 57.034 57.084 -0.049 RESID 98 (D): CB 40.035 40.035 40.800 -0.765 RESID 98 (D): H 8.420 8.420 7.927 0.493 RESID 99 (Q): N 118.030 118.030 117.838 0.192 RESID 99 (Q): HA 4.045 4.045 4.203 -0.158 RESID 99 (Q): C 177.980 177.980 178.216 -0.236 RESID 99 (Q): CA 57.600 57.600 58.165 -0.565 RESID 99 (Q): CB 29.406 29.406 28.735 0.671 RESID 99 (Q): H 7.920 7.920 8.131 -0.211 RESID 100 (I): N 119.140 119.140 120.947 -1.807 RESID 100 (I): HA 4.069 4.069 2.223 1.846 RESID 100 (I): C 178.690 178.690 177.727 0.963 RESID 100 (I): CA 65.190 65.190 62.931 2.259 RESID 100 (I): CB 36.497 36.497 36.362 0.135 RESID 100 (I): H 8.660 8.660 7.279 1.381 RESID 101 (E): N 119.410 119.410 119.798 -0.388 RESID 101 (E): HA 3.856 3.856 4.030 -0.174 RESID 101 (E): C 180.210 180.210 177.825 2.385 RESID 101 (E): CA 61.400 61.400 59.548 1.852 RESID 101 (E): CB 28.224 28.224 29.491 -1.267 RESID 101 (E): H 9.220 9.220 7.810 1.410 RESID 102 (F): N 118.190 118.190 116.860 1.330 RESID 102 (F): HA 4.247 4.247 4.422 -0.175 RESID 102 (F): C 179.540 179.540 178.078 1.462 RESID 102 (F): CA 62.346 62.346 60.249 2.097 RESID 102 (F): CB 37.379 37.379 40.572 -3.193 RESID 102 (F): H 7.720 7.720 7.501 0.219 RESID 103 (Y): N 120.220 120.220 118.671 1.549 RESID 103 (Y): HA 4.248 4.248 4.801 -0.553 RESID 103 (Y): C 176.620 176.620 175.788 0.832 RESID 103 (Y): CA 59.159 59.159 55.986 3.173 RESID 103 (Y): CB 36.316 36.316 36.434 -0.118 RESID 103 (Y): H 7.860 7.860 8.394 -0.534 RESID 104 (F): N 112.310 112.310 118.402 -6.092 RESID 104 (F): HA 4.257 4.257 4.480 -0.223 RESID 104 (F): C 173.850 173.850 175.226 -1.376 RESID 104 (F): CA 59.500 59.500 58.293 1.207 RESID 104 (F): CB 40.339 40.339 39.908 0.431 RESID 104 (F): H 7.530 7.530 8.495 -0.965 RESID 105 (S): N 117.570 117.570 116.292 1.278 RESID 105 (S): HA 4.299 4.299 4.366 -0.067 RESID 105 (S): C 174.770 174.770 175.067 -0.297 RESID 105 (S): CA 58.720 58.720 58.420 0.300 RESID 105 (S): CB 64.680 64.680 64.502 0.178 RESID 105 (S): H 7.700 7.700 7.254 0.446 RESID 106 (D): N 123.930 123.930 124.035 -0.105 RESID 106 (D): HA 4.355 4.355 4.270 0.085 RESID 106 (D): C 178.370 178.370 177.661 0.709 RESID 106 (D): CA 58.530 58.530 57.696 0.834 RESID 106 (D): CB 39.504 39.504 40.496 -0.992 RESID 106 (D): H 9.350 9.350 8.784 0.566 RESID 107 (E): N 117.090 117.090 116.676 0.414 RESID 107 (E): HA 3.875 3.875 4.420 -0.545 RESID 107 (E): C 178.540 178.540 177.115 1.425 RESID 107 (E): CA 59.159 59.159 57.634 1.525 RESID 107 (E): CB 28.879 28.879 29.141 -0.262 RESID 107 (E): H 8.510 8.510 8.552 -0.042 RESID 108 (N): N 114.920 114.920 116.565 -1.645 RESID 108 (N): HA 4.395 4.395 4.630 -0.235 RESID 108 (N): C 177.350 177.350 177.139 0.211 RESID 108 (N): CA 56.503 56.503 54.414 2.089 RESID 108 (N): CB 40.035 40.035 39.762 0.273 RESID 108 (N): H 7.370 7.370 7.911 -0.541 RESID 109 (L): N 119.790 119.790 121.140 -1.350 RESID 109 (L): HA 3.832 3.832 3.968 -0.136 RESID 109 (L): C 176.640 176.640 177.862 -1.222 RESID 109 (L): CA 58.380 58.380 58.286 0.094 RESID 109 (L): CB 41.816 41.816 41.777 0.039 RESID 109 (L): H 8.810 8.810 8.147 0.663 RESID 110 (E): N 114.190 114.190 115.202 -1.012 RESID 110 (E): HA 2.753 2.753 4.495 -1.742 RESID 110 (E): C 177.170 177.170 177.174 -0.004 RESID 110 (E): CA 58.610 58.610 58.577 0.033 RESID 110 (E): CB 28.879 28.879 29.612 -0.733 RESID 110 (E): H 7.260 7.260 7.646 -0.386 RESID 111 (K): N 114.020 114.020 116.980 -2.960 RESID 111 (K): HA 4.369 4.369 4.371 -0.002 RESID 111 (K): C 176.160 176.160 176.121 0.039 RESID 111 (K): CA 55.440 55.440 56.633 -1.193 RESID 111 (K): CB 33.838 33.838 33.537 0.301 RESID 111 (K): H 6.950 6.950 7.187 -0.237 RESID 112 (D): N 123.600 123.600 121.486 2.114 RESID 112 (D): HA 4.424 4.424 4.423 0.001 RESID 112 (D): C 173.950 173.950 174.827 -0.877 RESID 112 (D): CA 52.800 52.800 51.582 1.218 RESID 112 (D): CB 40.035 40.035 39.990 0.045 RESID 112 (D): H 7.850 7.850 7.984 -0.134 RESID 113 (A): N 126.190 126.190 125.266 0.924 RESID 113 (A): HA 4.013 4.013 3.957 0.056 RESID 113 (A): C 180.040 180.040 178.327 1.713 RESID 113 (A): CA 54.909 54.909 54.476 0.433 RESID 113 (A): CB 18.769 18.769 19.010 -0.241 RESID 113 (A): H 7.930 7.930 7.555 0.375 RESID 114 (F): N 117.990 117.990 115.188 2.802 RESID 114 (F): HA 4.206 4.206 4.284 -0.078 RESID 114 (F): C 177.330 177.330 175.579 1.751 RESID 114 (F): CA 61.230 61.230 59.117 2.113 RESID 114 (F): CB 38.972 38.972 37.464 1.508 RESID 114 (F): H 8.270 8.270 7.610 0.660 RESID 115 (L): N 120.710 120.710 118.885 1.825 RESID 115 (L): HA 3.932 3.932 3.748 0.184 RESID 115 (L): C 179.100 179.100 177.516 1.584 RESID 115 (L): CA 57.370 57.370 56.480 0.890 RESID 115 (L): CB 41.816 41.816 42.182 -0.366 RESID 115 (L): H 7.910 7.910 6.942 0.968 RESID 116 (L): N 119.340 119.340 116.957 2.383 RESID 116 (L): HA 3.886 3.886 3.996 -0.110 RESID 116 (L): C 178.210 178.210 178.674 -0.464 RESID 116 (L): CA 58.120 58.120 57.556 0.564 RESID 116 (L): CB 40.930 40.930 42.158 -1.228 RESID 116 (L): H 8.560 8.560 6.977 1.583 RESID 117 (K): N 116.530 116.530 119.041 -2.511 RESID 117 (K): HA 3.849 3.849 3.938 -0.089 RESID 117 (K): C 179.500 179.500 178.861 0.639 RESID 117 (K): CA 59.620 59.620 59.127 0.493 RESID 117 (K): CB 31.474 31.474 31.723 -0.249 RESID 117 (K): H 7.700 7.700 8.281 -0.581 RESID 118 (H): N 117.150 117.150 117.401 -0.251 RESID 118 (H): HA 3.943 3.943 4.366 -0.423 RESID 118 (H): CA 61.283 61.283 58.660 2.623 RESID 118 (H): CB 30.473 30.473 29.622 0.851 RESID 118 (H): H 7.120 7.120 7.763 -0.643 RESID 119 (V): N 120.888 120.888 117.463 3.425 RESID 119 (V): HA 3.888 3.888 3.751 0.137 RESID 119 (V): CA 61.451 61.451 65.241 -3.790 RESID 119 (V): CB 32.065 32.065 32.173 -0.108 RESID 119 (V): H 8.005 8.005 8.204 -0.199 RESID 124 (L): N 118.519 118.519 117.171 1.348 RESID 124 (L): HA 3.095 3.095 4.630 -1.535 RESID 124 (L): CA 54.065 54.065 54.066 -0.001 RESID 124 (L): CB 42.407 42.407 41.127 1.280 RESID 124 (L): H 7.413 7.413 7.706 -0.293 RESID 125 (G): N 108.897 108.897 107.548 1.349 RESID 125 (G): CA 45.953 45.953 44.862 1.091 RESID 125 (G): H 8.100 8.100 7.804 0.296 RESID 126 (Y): HA 4.464 4.464 4.519 -0.055 RESID 126 (Y): C 176.920 176.920 175.799 1.121 RESID 126 (Y): CA 56.428 56.428 58.594 -2.167 RESID 127 (V): N 120.600 120.600 121.124 -0.524 RESID 127 (V): HA 4.188 4.188 4.283 -0.095 RESID 127 (V): CA 60.810 60.810 62.184 -1.373 RESID 127 (V): CB 35.611 35.611 33.025 2.586 RESID 127 (V): H 9.640 9.640 8.692 0.948 RESID 128 (S): N 119.600 119.600 123.434 -3.834 RESID 128 (S): HA 4.429 4.429 4.518 -0.089 RESID 128 (S): C 175.780 175.780 175.143 0.637 RESID 128 (S): CA 58.180 58.180 58.545 -0.365 RESID 128 (S): CB 63.260 63.260 62.937 0.323 RESID 128 (S): H 8.630 8.630 8.875 -0.245 RESID 129 (V): N 129.140 129.140 126.898 2.242 RESID 129 (V): HA 3.586 3.586 3.803 -0.217 RESID 129 (V): CA 66.390 66.390 65.573 0.817 RESID 129 (V): CB 31.770 31.770 32.243 -0.473 RESID 129 (V): H 8.800 8.800 9.007 -0.207 RESID 130 (K): C 178.830 178.830 177.636 1.194 RESID 131 (L): N 122.480 122.480 118.799 3.681 RESID 131 (L): HA 3.959 3.959 4.262 -0.303 RESID 131 (L): C 180.140 180.140 178.316 1.824 RESID 131 (L): CA 58.060 58.060 57.303 0.757 RESID 131 (L): CB 41.520 41.520 42.260 -0.740 RESID 131 (L): H 7.470 7.470 7.411 0.059 RESID 132 (L): N 118.680 118.680 119.243 -0.563 RESID 132 (L): HA 3.954 3.954 4.098 -0.144 RESID 132 (L): C 177.580 177.580 179.470 -1.890 RESID 132 (L): CA 58.096 58.096 56.887 1.209 RESID 132 (L): CB 41.628 41.628 39.857 1.771 RESID 132 (L): H 7.470 7.470 7.678 -0.208 RESID 133 (T): N 112.120 112.120 114.505 -2.385 RESID 133 (T): HA 3.938 3.938 3.849 0.089 RESID 133 (T): C 172.470 172.470 174.518 -2.048 RESID 133 (T): CA 65.560 65.560 65.766 -0.206 RESID 133 (T): CB 69.490 69.490 68.244 1.246 RESID 133 (T): H 7.520 7.520 7.842 -0.322 RESID 134 (S): N 113.230 113.230 114.526 -1.296 RESID 134 (S): HA 4.401 4.401 3.399 1.002 RESID 134 (S): C 174.450 174.450 173.186 1.264 RESID 134 (S): CA 58.730 58.730 56.971 1.759 RESID 134 (S): CB 64.471 64.471 62.850 1.621 RESID 134 (S): H 7.370 7.370 7.224 0.146 RESID 135 (F): N 124.420 124.420 124.933 -0.513 RESID 135 (F): HA 4.604 4.604 4.329 0.275 RESID 135 (F): CA 56.280 56.280 55.746 0.534 RESID 135 (F): CB 37.910 37.910 39.974 -2.064 RESID 135 (F): H 7.550 7.550 7.907 -0.357 RESID 136 (K): HA 3.720 3.720 3.750 -0.030 RESID 136 (K): C 178.200 178.200 177.107 1.093 RESID 136 (K): CA 57.315 57.315 59.591 -2.276 RESID 136 (K): CB 32.656 32.656 32.324 0.332 RESID 137 (K): N 113.900 113.900 114.630 -0.730 RESID 137 (K): HA 4.091 4.091 3.909 0.182 RESID 137 (K): C 178.280 178.280 177.105 1.175 RESID 137 (K): CA 58.790 58.790 57.795 0.995 RESID 137 (K): CB 31.770 31.770 32.089 -0.319 RESID 137 (K): H 7.990 7.990 6.456 1.534 RESID 138 (V): N 118.460 118.460 117.329 1.131 RESID 138 (V): HA 3.740 3.740 4.056 -0.316 RESID 138 (V): C 177.590 177.590 178.229 -0.639 RESID 138 (V): CA 66.010 66.010 64.743 1.268 RESID 138 (V): CB 31.179 31.179 32.586 -1.407 RESID 138 (V): H 7.840 7.840 7.859 -0.019 RESID 139 (K): N 119.470 119.470 119.124 0.346 RESID 139 (K): HA 4.662 4.662 4.527 0.135 RESID 139 (K): C 177.520 177.520 177.059 0.461 RESID 139 (K): CA 58.270 58.270 58.745 -0.475 RESID 139 (K): CB 30.588 30.588 31.916 -1.328 RESID 139 (K): H 7.800 7.800 8.472 -0.672 RESID 140 (H): N 114.770 114.770 117.855 -3.085 RESID 140 (H): HA 4.396 4.396 4.441 -0.045 RESID 140 (H): C 176.060 176.060 175.907 0.153 RESID 140 (H): CA 57.034 57.034 57.764 -0.730 RESID 140 (H): CB 30.473 30.473 29.580 0.893 RESID 140 (H): H 7.220 7.220 8.144 -0.924 RESID 141 (L): N 119.310 119.310 119.455 -0.145 RESID 141 (L): HA 4.237 4.237 4.271 -0.034 RESID 141 (L): CA 55.790 55.790 56.805 -1.015 RESID 141 (L): CB 42.998 42.998 42.847 0.151 RESID 141 (L): H 7.990 7.990 7.954 0.036 RESID 142 (T): N 113.150 113.150 108.857 4.293 RESID 142 (T): HA 4.414 4.414 4.504 -0.090 RESID 142 (T): C 169.770 169.770 173.108 -3.338 RESID 142 (T): CA 61.770 61.770 61.148 0.622 RESID 142 (T): CB 69.040 69.040 70.798 -1.758 RESID 142 (T): H 8.280 8.280 7.911 0.369 RESID 143 (R): N 120.030 120.030 120.664 -0.634 RESID 143 (R): HA 4.627 4.627 4.130 0.497 RESID 143 (R): C 176.220 176.220 175.462 0.758 RESID 143 (R): CA 54.480 54.480 56.032 -1.552 RESID 143 (R): CB 30.588 30.588 30.469 0.119 RESID 143 (R): H 8.210 8.210 8.293 -0.083 RESID 144 (D): N 123.740 123.740 120.944 2.796 RESID 144 (D): HA 4.870 4.870 4.855 0.015 RESID 144 (D): C 176.740 176.740 176.224 0.516 RESID 144 (D): CA 52.680 52.680 52.688 -0.008 RESID 144 (D): CB 43.589 43.589 40.612 2.977 RESID 144 (D): H 8.510 8.510 8.222 0.288 RESID 145 (W): N 127.670 127.670 122.023 5.647 RESID 145 (W): HA 4.524 4.524 4.455 0.069 RESID 145 (W): C 176.500 176.500 177.998 -1.498 RESID 145 (W): CA 56.133 56.133 59.880 -3.747 RESID 145 (W): CB 27.633 27.633 29.048 -1.415 RESID 145 (W): H 8.880 8.880 8.312 0.568 RESID 146 (R): N 121.190 121.190 116.792 4.398 RESID 146 (R): HA 4.724 4.724 4.188 0.536 RESID 146 (R): C 180.660 180.660 178.897 1.763 RESID 146 (R): CA 58.630 58.630 59.013 -0.383 RESID 146 (R): CB 27.929 27.929 29.331 -1.402 RESID 146 (R): H 7.640 7.640 8.184 -0.544 RESID 147 (T): N 120.360 120.360 116.746 3.614 RESID 147 (T): HA 4.694 4.694 4.540 0.154 RESID 147 (T): C 175.110 175.110 176.160 -1.050 RESID 147 (T): CA 67.658 67.658 66.647 1.011 RESID 147 (T): CB 70.314 70.314 68.030 2.284 RESID 147 (T): H 7.790 7.790 8.478 -0.688 RESID 148 (T): N 118.990 118.990 118.101 0.889 RESID 148 (T): HA 4.175 4.175 4.124 0.051 RESID 148 (T): C 175.730 175.730 175.964 -0.234 RESID 148 (T): CA 66.910 66.910 67.100 -0.190 RESID 148 (T): CB 68.474 68.474 68.793 -0.319 RESID 148 (T): H 7.520 7.520 8.165 -0.645 RESID 149 (A): N 120.840 120.840 124.531 -3.691 RESID 149 (A): HA 3.836 3.836 4.197 -0.361 RESID 149 (A): C 178.510 178.510 179.307 -0.797 RESID 149 (A): CA 55.971 55.971 55.139 0.833 RESID 149 (A): CB 18.474 18.474 18.343 0.131 RESID 149 (A): H 8.750 8.750 7.975 0.775 RESID 150 (H): N 115.430 115.430 119.557 -4.127 RESID 150 (H): HA 3.972 3.972 4.289 -0.317 RESID 150 (H): C 177.730 177.730 177.618 0.112 RESID 150 (H): CA 60.221 60.221 59.455 0.766 RESID 150 (H): CB 31.535 31.535 29.552 1.983 RESID 150 (H): H 7.800 7.800 8.124 -0.324 RESID 151 (A): N 117.280 117.280 121.635 -4.355 RESID 151 (A): HA 4.148 4.148 4.236 -0.088 RESID 151 (A): C 178.660 178.660 180.359 -1.699 RESID 151 (A): CA 54.990 54.990 55.253 -0.263 RESID 151 (A): CB 19.849 19.849 18.230 1.619 RESID 151 (A): H 8.160 8.160 7.905 0.255 RESID 152 (L): N 112.510 112.510 120.433 -7.923 RESID 152 (L): HA 3.840 3.840 4.094 -0.254 RESID 152 (L): C 178.260 178.260 179.361 -1.101 RESID 152 (L): CA 56.750 56.750 56.752 -0.002 RESID 152 (L): CB 41.225 41.225 41.253 -0.028 RESID 152 (L): H 7.830 7.830 7.646 0.184 RESID 153 (K): N 120.530 120.530 118.017 2.513 RESID 153 (K): HA 3.715 3.715 4.046 -0.331 RESID 153 (K): C 177.240 177.240 177.729 -0.489 RESID 153 (K): CA 59.120 59.120 58.991 0.129 RESID 153 (K): CB 31.179 31.179 32.133 -0.954 RESID 153 (K): H 7.500 7.500 7.921 -0.421 RESID 154 (Y): N 115.650 115.650 116.015 -0.365 RESID 154 (Y): HA 4.223 4.223 4.638 -0.415 RESID 154 (Y): C 176.010 176.010 175.115 0.895 RESID 154 (Y): CA 58.096 58.096 56.710 1.386 RESID 154 (Y): CB 36.848 36.848 38.008 -1.160 RESID 154 (Y): H 8.020 8.020 7.462 0.558 RESID 155 (S): N 113.770 113.770 117.523 -3.753 RESID 155 (S): HA 4.515 4.515 4.693 -0.178 RESID 155 (S): C 175.610 175.610 173.758 1.852 RESID 155 (S): CA 57.450 57.450 57.755 -0.305 RESID 155 (S): CB 64.370 64.370 63.440 0.930 RESID 155 (S): H 7.110 7.110 8.347 -1.237 RESID 156 (V): N 121.740 121.740 125.308 -3.568 RESID 156 (V): HA 4.447 4.447 4.046 0.401 RESID 156 (V): C 177.090 177.090 176.486 0.604 RESID 156 (V): CA 57.340 57.340 62.249 -4.909 RESID 156 (V): CB 31.770 31.770 31.981 -0.211 RESID 156 (V): H 9.150 9.150 8.580 0.570 RESID 157 (V): N 117.050 117.050 120.022 -2.972 RESID 157 (V): HA 4.173 4.173 3.843 0.330 RESID 157 (V): C 174.660 174.660 176.222 -1.562 RESID 157 (V): CA 62.346 62.346 64.296 -1.950 RESID 157 (V): CB 33.129 33.129 31.890 1.239 RESID 157 (V): H 7.500 7.500 8.002 -0.502 RESID 158 (L): N 120.750 120.750 116.295 4.455 RESID 158 (L): HA 4.979 4.979 4.469 0.510 RESID 158 (L): C 175.570 175.570 176.091 -0.521 RESID 158 (L): CA 52.550 52.550 53.120 -0.570 RESID 158 (L): CB 42.691 42.691 43.190 -0.499 RESID 158 (L): H 7.570 7.570 7.397 0.173 RESID 159 (E): N 119.030 119.030 121.715 -2.685 RESID 159 (E): HA 4.644 4.644 4.499 0.145 RESID 159 (E): CA 53.846 53.846 54.933 -1.087 RESID 159 (E): CB 33.838 33.838 29.878 3.960 RESID 159 (E): H 8.990 8.990 8.233 0.757 RESID 160 (L): N 125.630 125.630 126.790 -1.160 RESID 160 (L): HA 5.129 5.129 4.718 0.411 RESID 160 (L): C 178.400 178.400 176.959 1.441 RESID 160 (L): CA 53.846 53.846 53.936 -0.090 RESID 160 (L): CB 45.362 45.362 43.896 1.466 RESID 160 (L): H 8.510 8.510 8.236 0.274 RESID 161 (N): N 120.300 120.300 120.353 -0.053 RESID 161 (N): HA 4.538 4.538 4.702 -0.164 RESID 161 (N): C 176.730 176.730 176.506 0.224 RESID 161 (N): CA 51.722 51.722 52.743 -1.021 RESID 161 (N): CB 37.088 37.088 40.315 -3.227 RESID 161 (N): H 8.410 8.410 8.351 0.059 RESID 162 (E): N 117.630 117.630 121.286 -3.656 RESID 162 (E): HA 3.939 3.939 3.984 -0.045 RESID 162 (E): C 176.930 176.930 176.162 0.768 RESID 162 (E): CA 60.290 60.290 59.487 0.803 RESID 162 (E): CB 29.111 29.111 29.039 0.072 RESID 162 (E): H 8.790 8.790 8.617 0.173 RESID 163 (D): N 114.240 114.240 117.570 -3.330 RESID 163 (D): HA 4.424 4.424 4.447 -0.023 RESID 163 (D): C 175.510 175.510 175.554 -0.044 RESID 163 (D): CA 52.253 52.253 53.015 -0.762 RESID 163 (D): CB 40.043 40.043 39.906 0.137 RESID 163 (D): H 7.100 7.100 8.180 -1.080 RESID 164 (H): N 111.800 111.800 115.350 -3.550 RESID 164 (H): HA 4.072 4.072 4.313 -0.241 RESID 164 (H): C 172.300 172.300 174.381 -2.081 RESID 164 (H): CA 56.503 56.503 56.964 -0.461 RESID 164 (H): CB 27.286 27.286 27.329 -0.043 RESID 164 (H): H 7.590 7.590 8.332 -0.742 RESID 165 (R): N 112.090 112.090 113.952 -1.862 RESID 165 (R): HA 4.283 4.283 4.274 0.009 RESID 165 (R): C 176.390 176.390 176.050 0.340 RESID 165 (R): CA 57.010 57.010 57.651 -0.641 RESID 165 (R): CB 31.474 31.474 31.243 0.231 RESID 165 (R): H 8.140 8.140 8.077 0.063 RESID 166 (K): N 119.650 119.650 116.949 2.701 RESID 166 (K): HA 5.097 5.097 5.255 -0.158 RESID 166 (K): C 172.600 172.600 175.451 -2.851 RESID 166 (K): CA 54.460 54.460 54.885 -0.425 RESID 166 (K): CB 37.088 37.088 36.807 0.281 RESID 166 (K): H 8.260 8.260 7.546 0.714 RESID 167 (V): N 118.850 118.850 121.396 -2.546 RESID 167 (V): HA 5.393 5.393 4.716 0.677 RESID 167 (V): C 171.490 171.490 174.229 -2.739 RESID 167 (V): CA 58.470 58.470 61.487 -3.017 RESID 167 (V): CB 35.785 35.785 33.624 2.161 RESID 167 (V): H 9.300 9.300 9.073 0.227 RESID 168 (R): N 123.130 123.130 127.388 -4.258 RESID 168 (R): HA 4.922 4.922 4.825 0.097 RESID 168 (R): C 174.150 174.150 174.237 -0.087 RESID 168 (R): CA 52.910 52.910 54.029 -1.119 RESID 168 (R): CB 34.134 34.134 34.324 -0.190 RESID 168 (R): H 8.800 8.800 9.069 -0.269 RESID 169 (R): N 121.510 121.510 121.634 -0.124 RESID 169 (R): HA 4.429 4.429 4.151 0.278 RESID 169 (R): C 177.450 177.450 176.293 1.157 RESID 169 (R): CA 55.750 55.750 55.008 0.742 RESID 169 (R): CB 31.770 31.770 31.015 0.755 RESID 169 (R): H 9.140 9.140 8.702 0.438 RESID 170 (T): N 115.680 115.680 115.205 0.475 RESID 170 (T): HA 3.886 3.886 4.045 -0.159 RESID 170 (T): CA 64.300 64.300 64.362 -0.062 RESID 170 (T): CB 68.590 68.590 69.114 -0.524 RESID 170 (T): H 8.090 8.090 8.239 -0.149 RESID 171 (T): N 115.790 115.790 114.538 1.252 RESID 171 (T): HA 4.412 4.412 4.538 -0.126 RESID 171 (T): CA 58.920 58.920 59.512 -0.592 RESID 171 (T): CB 68.720 68.720 69.019 -0.299 RESID 171 (T): H 7.640 7.640 7.363 0.277 RESID 172 (P): HA 4.217 4.217 4.343 -0.126 RESID 172 (P): CA 59.974 59.974 62.617 -2.643 RESID 172 (P): CB 32.065 32.065 32.060 0.005 RESID 173 (V): N 126.160 126.160 119.508 6.652 RESID 173 (V): HA 4.241 4.241 4.548 -0.307 RESID 173 (V): CA 60.060 60.060 58.823 1.237 RESID 173 (V): CB 32.065 32.065 32.236 -0.171 RESID 173 (V): H 8.650 8.650 8.401 0.249 RESID 174 (P): HA 4.122 4.122 4.236 -0.114 RESID 174 (P): CA 59.383 59.383 63.397 -4.014 RESID 174 (P): CB 31.770 31.770 31.782 -0.012 RESID 175 (L): N 117.660 117.660 117.612 0.048 RESID 175 (L): HA 3.964 3.964 4.564 -0.600 RESID 175 (L): C 177.820 177.820 176.105 1.715 RESID 175 (L): CA 54.930 54.930 54.979 -0.049 RESID 175 (L): CB 41.520 41.520 42.794 -1.274 RESID 175 (L): H 7.690 7.690 7.798 -0.108 RESID 176 (F): N 126.420 126.420 112.974 13.446 RESID 176 (F): HA 4.830 4.830 5.047 -0.217 RESID 176 (F): CA 56.870 56.870 54.225 2.645 RESID 176 (F): CB 38.270 38.270 38.479 -0.209 RESID 176 (F): H 9.010 9.010 6.858 2.152 RESID 177 (P): HA 4.278 4.278 4.391 -0.113 RESID 177 (P): C 177.740 177.740 176.895 0.845 RESID 177 (P): CA 65.002 65.002 64.115 0.887 RESID 177 (P): CB 32.067 32.067 32.320 -0.253 RESID 178 (N): N 114.410 114.410 114.724 -0.314 RESID 178 (N): HA 4.582 4.582 4.727 -0.145 RESID 178 (N): C 175.590 175.590 176.811 -1.221 RESID 178 (N): CA 53.315 53.315 53.897 -0.582 RESID 178 (N): CB 37.384 37.384 38.748 -1.364 RESID 178 (N): H 8.650 8.650 8.254 0.396 RESID 179 (E): N 129.180 129.180 118.779 10.401 RESID 179 (E): HA 4.144 4.144 4.260 -0.116 RESID 179 (E): CA 57.565 57.565 57.769 -0.204 RESID 179 (E): CB 30.883 30.883 29.777 1.106 RESID 179 (E): H 7.820 7.820 8.606 -0.786 RESID 180 (N): N 119.300 119.300 119.415 -0.115 RESID 180 (N): HA 4.670 4.670 4.885 -0.215 RESID 180 (N): C 174.630 174.630 175.272 -0.642 RESID 180 (N): CA 52.890 52.890 52.910 -0.020 RESID 180 (N): CB 38.861 38.861 38.452 0.409 RESID 180 (N): H 8.330 8.330 8.006 0.324 RESID 181 (L): N 123.830 123.830 121.923 1.907 RESID 181 (L): HA 4.547 4.547 4.392 0.155 RESID 181 (L): CA 52.980 52.980 58.197 -5.217 RESID 181 (L): CB 41.520 41.520 41.249 0.271 RESID 181 (L): H 8.140 8.140 7.443 0.697 RESID 182 (P): C 176.300 176.300 176.719 -0.419 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.768 ----- RESID 73 (G): -1.788 ----- 1.345 0.339 ----- 0.178 RESID 74 (G): 1.235 ----- 1.199 -0.911 ----- -0.002 RESID 75 (E): -2.958 -0.215 0.340 0.140 -1.728 -0.214 RESID 76 (N): 0.694 -0.158 1.041 0.116 -0.946 0.026 RESID 77 (E): 0.968 -0.226 1.327 0.213 -0.436 0.274 RESID 78 (R): 1.237 -0.324 1.013 -0.346 0.738 -0.129 RESID 79 (E): 3.928 -0.115 1.549 -0.213 -0.545 0.233 RESID 80 (D): 2.422 -0.101 1.208 -0.146 -0.652 0.444 RESID 81 (L): 0.015 0.005 ----- -0.707 2.650 -0.154 RESID 82 (E): -2.445 -0.167 ----- 2.388 -1.648 -0.031 RESID 84 (E): -1.607 -0.085 -1.371 -0.426 ----- -0.268 RESID 85 (W): 2.969 -0.387 -1.204 3.027 -0.969 -0.032 RESID 86 (K): 0.092 -0.197 ----- -2.438 1.206 -1.133 RESID 87 (P): ----- -1.409 ----- 2.825 -1.785 ----- RESID 88 (P): ----- -0.642 -0.954 2.791 -0.535 ----- RESID 89 (D): -1.807 -0.341 -1.111 -0.605 -1.682 -0.559 RESID 90 (E): -4.338 -0.108 0.847 0.799 0.399 -0.285 RESID 91 (E): -0.421 -0.051 -0.317 -0.079 -0.112 -0.411 RESID 92 (L): 2.709 -0.098 0.483 1.386 -0.513 0.108 RESID 93 (I): -2.612 -0.215 0.437 1.087 0.359 0.747 RESID 94 (K): -1.968 -0.169 -0.315 -0.541 -1.243 -1.083 RESID 95 (K): -3.880 0.088 1.550 0.288 0.799 0.187 RESID 96 (L): 0.596 -0.093 -0.813 0.606 1.163 0.717 RESID 97 (V): 0.686 -0.272 0.856 1.983 -0.621 0.920 RESID 98 (D): -0.496 -0.021 1.305 -0.049 -0.765 0.493 RESID 99 (Q): 0.192 -0.158 -0.236 -0.565 0.671 -0.211 RESID 100 (I): -1.807 1.846 0.963 2.259 0.135 1.381 RESID 101 (E): -0.388 -0.174 2.385 1.852 -1.267 1.410 RESID 102 (F): 1.330 -0.175 1.462 2.097 -3.193 0.219 RESID 103 (Y): 1.549 -0.553 0.832 3.173 -0.118 -0.534 RESID 104 (F): -6.092 -0.223 -1.376 1.207 0.431 -0.965 RESID 105 (S): 1.278 -0.067 -0.297 0.300 0.178 0.446 RESID 106 (D): -0.105 0.085 0.709 0.834 -0.992 0.566 RESID 107 (E): 0.414 -0.545 1.425 1.525 -0.262 -0.042 RESID 108 (N): -1.645 -0.235 0.211 2.089 0.273 -0.541 RESID 109 (L): -1.350 -0.136 -1.222 0.094 0.039 0.663 RESID 110 (E): -1.012 -1.742 -0.004 0.033 -0.733 -0.386 RESID 111 (K): -2.960 -0.002 0.039 -1.193 0.301 -0.237 RESID 112 (D): 2.114 0.001 -0.877 1.218 0.045 -0.134 RESID 113 (A): 0.924 0.056 1.713 0.433 -0.241 0.375 RESID 114 (F): 2.802 -0.078 1.751 2.113 1.508 0.660 RESID 115 (L): 1.825 0.184 1.584 0.890 -0.366 0.968 RESID 116 (L): 2.383 -0.110 -0.464 0.564 -1.228 1.583 RESID 117 (K): -2.511 -0.089 0.639 0.493 -0.249 -0.581 RESID 118 (H): -0.251 -0.423 ----- 2.623 0.851 -0.643 RESID 119 (V): 3.425 0.137 ----- -3.790 -0.108 -0.199 RESID 124 (L): 1.348 -1.535 ----- -0.001 1.280 -0.293 RESID 125 (G): 1.349 ----- ----- 1.091 ----- 0.296 RESID 126 (Y): ----- -0.055 1.121 -2.167 ----- ----- RESID 127 (V): -0.524 -0.095 ----- -1.373 2.586 0.948 RESID 128 (S): -3.834 -0.089 0.637 -0.365 0.323 -0.245 RESID 129 (V): 2.242 -0.217 ----- 0.817 -0.473 -0.207 RESID 130 (K): ----- ----- 1.194 ----- ----- ----- RESID 131 (L): 3.681 -0.303 1.824 0.757 -0.740 0.059 RESID 132 (L): -0.563 -0.144 -1.890 1.209 1.771 -0.208 RESID 133 (T): -2.385 0.089 -2.048 -0.206 1.246 -0.322 RESID 134 (S): -1.296 1.002 1.264 1.759 1.621 0.146 RESID 135 (F): -0.513 0.275 ----- 0.534 -2.064 -0.357 RESID 136 (K): ----- -0.030 1.093 -2.276 0.332 ----- RESID 137 (K): -0.730 0.182 1.175 0.995 -0.319 1.534 RESID 138 (V): 1.131 -0.316 -0.639 1.268 -1.407 -0.019 RESID 139 (K): 0.346 0.135 0.461 -0.475 -1.328 -0.672 RESID 140 (H): -3.085 -0.045 0.153 -0.730 0.893 -0.924 RESID 141 (L): -0.145 -0.034 ----- -1.015 0.151 0.036 RESID 142 (T): 4.293 -0.090 -3.338 0.622 -1.758 0.369 RESID 143 (R): -0.634 0.497 0.758 -1.552 0.119 -0.083 RESID 144 (D): 2.796 0.015 0.516 -0.008 2.977 0.288 RESID 145 (W): 5.647 0.069 -1.498 -3.747 -1.415 0.568 RESID 146 (R): 4.398 0.536 1.763 -0.383 -1.402 -0.544 RESID 147 (T): 3.614 0.154 -1.050 1.011 2.284 -0.688 RESID 148 (T): 0.889 0.051 -0.234 -0.190 -0.319 -0.645 RESID 149 (A): -3.691 -0.361 -0.797 0.833 0.131 0.775 RESID 150 (H): -4.127 -0.317 0.112 0.766 1.983 -0.324 RESID 151 (A): -4.355 -0.088 -1.699 -0.263 1.619 0.255 RESID 152 (L): -7.923 -0.254 -1.101 -0.002 -0.028 0.184 RESID 153 (K): 2.513 -0.331 -0.489 0.129 -0.954 -0.421 RESID 154 (Y): -0.365 -0.415 0.895 1.386 -1.160 0.558 RESID 155 (S): -3.753 -0.178 1.852 -0.305 0.930 -1.237 RESID 156 (V): -3.568 0.401 0.604 -4.909 -0.211 0.570 RESID 157 (V): -2.972 0.330 -1.562 -1.950 1.239 -0.502 RESID 158 (L): 4.455 0.510 -0.521 -0.570 -0.499 0.173 RESID 159 (E): -2.685 0.145 ----- -1.087 3.960 0.757 RESID 160 (L): -1.160 0.411 1.441 -0.090 1.466 0.274 RESID 161 (N): -0.053 -0.164 0.224 -1.021 -3.227 0.059 RESID 162 (E): -3.656 -0.045 0.768 0.803 0.072 0.173 RESID 163 (D): -3.330 -0.023 -0.044 -0.762 0.137 -1.080 RESID 164 (H): -3.550 -0.241 -2.081 -0.461 -0.043 -0.742 RESID 165 (R): -1.862 0.009 0.340 -0.641 0.231 0.063 RESID 166 (K): 2.701 -0.158 -2.851 -0.425 0.281 0.714 RESID 167 (V): -2.546 0.677 -2.739 -3.017 2.161 0.227 RESID 168 (R): -4.258 0.097 -0.087 -1.119 -0.190 -0.269 RESID 169 (R): -0.124 0.278 1.157 0.742 0.755 0.438 RESID 170 (T): 0.475 -0.159 ----- -0.062 -0.524 -0.149 RESID 171 (T): 1.252 -0.126 ----- -0.592 -0.299 0.277 RESID 172 (P): ----- -0.126 ----- -2.643 0.005 ----- RESID 173 (V): 6.652 -0.307 ----- 1.237 -0.171 0.249 RESID 174 (P): ----- -0.114 ----- -4.014 -0.012 ----- RESID 175 (L): 0.048 -0.600 1.715 -0.049 -1.274 -0.108 RESID 176 (F): 13.446 -0.217 ----- 2.645 -0.209 2.152 RESID 177 (P): ----- -0.113 0.845 0.887 -0.253 ----- RESID 178 (N): -0.314 -0.145 -1.221 -0.582 -1.364 0.396 RESID 179 (E): 10.401 -0.116 ----- -0.204 1.106 -0.786 RESID 180 (N): -0.115 -0.215 -0.642 -0.020 0.409 0.324 RESID 181 (L): 1.907 0.155 ----- -5.217 0.271 0.697 RESID 182 (P): ----- ----- -0.419 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.154 ppm Count: 96 Average Difference: -0.008 +/- 3.171 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 107 Average Difference: 0.105 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 84 Average Difference: -0.150 +/- 1.235 ppm DATA CS_STAT_INFO CA RMS: 1.607 ppm Count: 104 Average Difference: -0.077 +/- 1.613 ppm DATA CS_STAT_INFO CB RMS: 1.448 ppm Count: 100 Average Difference: -0.053 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 96 Average Difference: -0.068 +/- 0.620 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.622 -0.282 RESID 71 (A): CA 54.633 54.633 52.066 2.567 RESID 71 (A): CB 18.769 18.769 19.579 -0.810 RESID 72 (S): CB 71.097 71.097 63.598 7.499 RESID 73 (G): N 111.220 111.220 109.877 1.343 RESID 73 (G): C 174.830 174.830 173.890 0.940 RESID 73 (G): CA 45.362 45.362 45.225 0.137 RESID 73 (G): H 8.490 8.490 8.400 0.090 RESID 74 (G): N 108.920 108.920 112.630 -3.710 RESID 74 (G): C 174.590 174.590 173.395 1.195 RESID 74 (G): CA 44.475 44.475 45.468 -0.993 RESID 74 (G): H 8.310 8.310 7.814 0.496 RESID 75 (E): N 120.660 120.660 122.144 -1.484 RESID 75 (E): HA 4.199 4.199 3.957 0.242 RESID 75 (E): C 176.640 176.640 174.545 2.095 RESID 75 (E): CA 57.065 57.065 56.823 0.242 RESID 75 (E): CB 29.702 29.702 30.213 -0.511 RESID 75 (E): H 8.520 8.520 8.482 0.038 RESID 76 (N): N 118.870 118.870 120.632 -1.762 RESID 76 (N): HA 4.611 4.611 4.931 -0.320 RESID 76 (N): C 175.310 175.310 173.660 1.650 RESID 76 (N): CA 53.315 53.315 53.106 0.209 RESID 76 (N): CB 38.441 38.441 40.225 -1.784 RESID 76 (N): H 8.510 8.510 8.473 0.037 RESID 77 (E): N 121.120 121.120 121.308 -0.188 RESID 77 (E): HA 4.217 4.217 4.668 -0.451 RESID 77 (E): C 176.880 176.880 175.479 1.401 RESID 77 (E): CA 56.920 56.920 55.724 1.196 RESID 77 (E): CB 29.997 29.997 32.259 -2.262 RESID 77 (E): H 8.310 8.310 8.409 -0.099 RESID 78 (R): N 121.400 121.400 119.615 1.785 RESID 78 (R): HA 4.278 4.278 4.023 0.255 RESID 78 (R): C 176.390 176.390 175.112 1.278 RESID 78 (R): CA 56.220 56.220 57.269 -1.049 RESID 78 (R): CB 30.293 30.293 28.808 1.485 RESID 78 (R): H 8.290 8.290 8.973 -0.683 RESID 79 (E): N 122.330 122.330 117.063 5.267 RESID 79 (E): HA 4.234 4.234 4.280 -0.046 RESID 79 (E): C 177.750 177.750 175.962 1.788 RESID 79 (E): CA 56.590 56.590 56.575 0.015 RESID 79 (E): CB 30.130 30.130 29.994 0.136 RESID 79 (E): H 8.500 8.500 8.340 0.160 RESID 80 (D): N 121.420 121.420 119.160 2.260 RESID 80 (D): HA 4.558 4.558 4.638 -0.080 RESID 80 (D): C 176.220 176.220 175.671 0.549 RESID 80 (D): CA 54.250 54.250 54.480 -0.230 RESID 80 (D): CB 40.930 40.930 41.355 -0.425 RESID 80 (D): H 8.470 8.470 8.095 0.375 RESID 81 (L): N 122.090 122.090 122.352 -0.262 RESID 81 (L): HA 4.279 4.279 4.342 -0.063 RESID 81 (L): CA 55.120 55.120 54.935 0.185 RESID 81 (L): CB 42.407 42.407 41.888 0.520 RESID 81 (L): H 8.130 8.130 8.257 -0.127 RESID 82 (E): N 121.387 121.387 123.600 -2.213 RESID 82 (E): HA 4.286 4.286 4.100 0.186 RESID 82 (E): CA 58.769 58.769 58.134 0.635 RESID 82 (E): CB 29.997 29.997 30.001 -0.004 RESID 82 (E): H 8.395 8.395 8.483 -0.088 RESID 84 (E): N 122.202 122.202 122.879 -0.677 RESID 84 (E): HA 4.233 4.233 4.556 -0.323 RESID 84 (E): C 174.970 174.970 175.879 -0.909 RESID 84 (E): CA 55.769 55.769 55.523 0.246 RESID 84 (E): H 8.441 8.441 8.446 -0.005 RESID 85 (W): N 125.675 125.675 128.219 -2.544 RESID 85 (W): HA 4.199 4.199 4.727 -0.528 RESID 85 (W): C 174.920 174.920 175.357 -0.437 RESID 85 (W): CA 59.159 59.159 56.620 2.538 RESID 85 (W): CB 28.879 28.879 30.399 -1.520 RESID 85 (W): H 8.384 8.384 8.464 -0.080 RESID 86 (K): N 127.860 127.860 127.780 0.080 RESID 86 (K): HA 4.177 4.177 4.213 -0.036 RESID 86 (K): CA 52.090 52.090 54.679 -2.589 RESID 86 (K): CB 33.543 33.543 32.504 1.039 RESID 86 (K): H 7.190 7.190 8.229 -1.039 RESID 87 (P): HA 3.192 3.192 4.044 -0.852 RESID 87 (P): CA 64.610 64.610 61.838 2.772 RESID 87 (P): CB 29.702 29.702 31.076 -1.374 RESID 88 (P): HA 3.826 3.826 4.594 -0.768 RESID 88 (P): C 174.710 174.710 175.301 -0.591 RESID 88 (P): CA 64.906 64.906 61.908 2.998 RESID 88 (P): CB 32.065 32.065 33.675 -1.610 RESID 89 (D): N 117.210 117.210 119.669 -2.459 RESID 89 (D): HA 4.417 4.417 4.870 -0.453 RESID 89 (D): C 175.760 175.760 177.248 -1.488 RESID 89 (D): CA 52.784 52.784 53.112 -0.328 RESID 89 (D): CB 41.628 41.628 43.945 -2.317 RESID 89 (D): H 7.890 7.890 8.481 -0.591 RESID 90 (E): N 117.530 117.530 122.216 -4.686 RESID 90 (E): HA 3.701 3.701 3.917 -0.216 RESID 90 (E): C 178.630 178.630 177.734 0.896 RESID 90 (E): CA 60.230 60.230 59.565 0.665 RESID 90 (E): CB 29.411 29.411 29.102 0.309 RESID 90 (E): H 8.560 8.560 8.895 -0.335 RESID 91 (E): N 119.410 119.410 120.560 -1.150 RESID 91 (E): HA 3.977 3.977 4.080 -0.103 RESID 91 (E): C 178.650 178.650 178.939 -0.289 RESID 91 (E): CA 59.159 59.159 59.101 0.058 RESID 91 (E): CB 28.847 28.847 29.076 -0.230 RESID 91 (E): H 8.210 8.210 8.611 -0.401 RESID 92 (L): N 122.690 122.690 120.054 2.636 RESID 92 (L): HA 4.141 4.141 4.246 -0.105 RESID 92 (L): C 178.980 178.980 178.410 0.570 RESID 92 (L): CA 57.565 57.565 56.929 0.636 RESID 92 (L): CB 40.930 40.930 41.639 -0.709 RESID 92 (L): H 7.900 7.900 7.672 0.228 RESID 93 (I): N 118.640 118.640 120.936 -2.296 RESID 93 (I): HA 3.440 3.440 3.727 -0.287 RESID 93 (I): C 178.500 178.500 178.242 0.258 RESID 93 (I): CA 66.770 66.770 65.453 1.317 RESID 93 (I): CB 37.910 37.910 37.593 0.317 RESID 93 (I): H 8.390 8.390 7.635 0.755 RESID 94 (K): N 117.950 117.950 119.463 -1.513 RESID 94 (K): HA 3.841 3.841 4.052 -0.211 RESID 94 (K): C 178.660 178.660 179.158 -0.498 RESID 94 (K): CA 59.540 59.540 59.203 0.337 RESID 94 (K): CB 30.980 30.980 32.157 -1.177 RESID 94 (K): H 7.560 7.560 8.464 -0.904 RESID 95 (K): N 116.640 116.640 119.827 -3.187 RESID 95 (K): HA 4.094 4.094 4.101 -0.007 RESID 95 (K): C 180.510 180.510 179.035 1.475 RESID 95 (K): CA 59.750 59.750 59.046 0.704 RESID 95 (K): CB 33.247 33.247 32.287 0.960 RESID 95 (K): H 7.660 7.660 7.346 0.314 RESID 96 (L): N 120.810 120.810 120.649 0.161 RESID 96 (L): HA 3.914 3.914 4.026 -0.112 RESID 96 (L): C 178.490 178.490 179.348 -0.858 RESID 96 (L): CA 58.590 58.590 58.268 0.322 RESID 96 (L): CB 43.293 43.293 42.262 1.031 RESID 96 (L): H 8.510 8.510 7.935 0.575 RESID 97 (V): N 119.720 119.720 119.095 0.625 RESID 97 (V): HA 3.250 3.250 3.605 -0.355 RESID 97 (V): C 177.990 177.990 176.896 1.094 RESID 97 (V): CA 68.189 68.189 66.182 2.007 RESID 97 (V): CB 31.179 31.179 31.880 -0.701 RESID 97 (V): H 8.840 8.840 8.048 0.792 RESID 98 (D): N 117.970 117.970 119.144 -1.174 RESID 98 (D): HA 4.345 4.345 4.450 -0.105 RESID 98 (D): C 179.880 179.880 178.634 1.246 RESID 98 (D): CA 57.034 57.034 57.474 -0.440 RESID 98 (D): CB 40.035 40.035 40.836 -0.800 RESID 98 (D): H 8.420 8.420 7.907 0.513 RESID 99 (Q): N 118.030 118.030 118.662 -0.632 RESID 99 (Q): HA 4.045 4.045 4.198 -0.153 RESID 99 (Q): C 177.980 177.980 178.636 -0.656 RESID 99 (Q): CA 57.600 57.600 59.004 -1.404 RESID 99 (Q): CB 29.406 29.406 28.560 0.846 RESID 99 (Q): H 7.920 7.920 8.121 -0.201 RESID 100 (I): N 119.140 119.140 120.397 -1.257 RESID 100 (I): HA 4.069 4.069 4.151 -0.082 RESID 100 (I): C 178.690 178.690 178.132 0.558 RESID 100 (I): CA 65.190 65.190 64.229 0.961 RESID 100 (I): CB 36.497 36.497 36.671 -0.174 RESID 100 (I): H 8.660 8.660 7.400 1.260 RESID 101 (E): N 119.410 119.410 119.843 -0.433 RESID 101 (E): HA 3.856 3.856 4.049 -0.193 RESID 101 (E): C 180.210 180.210 177.995 2.215 RESID 101 (E): CA 61.400 61.400 59.607 1.793 RESID 101 (E): CB 28.224 28.224 29.596 -1.371 RESID 101 (E): H 9.220 9.220 7.948 1.272 RESID 102 (F): N 118.190 118.190 117.068 1.122 RESID 102 (F): HA 4.247 4.247 4.341 -0.094 RESID 102 (F): C 179.540 179.540 177.820 1.720 RESID 102 (F): CA 62.346 62.346 60.218 2.128 RESID 102 (F): CB 37.379 37.379 39.994 -2.615 RESID 102 (F): H 7.720 7.720 7.528 0.192 RESID 103 (Y): N 120.220 120.220 123.779 -3.559 RESID 103 (Y): HA 4.248 4.248 4.404 -0.156 RESID 103 (Y): C 176.620 176.620 176.557 0.063 RESID 103 (Y): CA 59.159 59.159 60.712 -1.553 RESID 103 (Y): CB 36.316 36.316 38.053 -1.737 RESID 103 (Y): H 7.860 7.860 8.657 -0.797 RESID 104 (F): N 112.310 112.310 115.710 -3.400 RESID 104 (F): HA 4.257 4.257 3.570 0.687 RESID 104 (F): C 173.850 173.850 174.991 -1.141 RESID 104 (F): CA 59.500 59.500 56.922 2.578 RESID 104 (F): CB 40.339 40.339 38.643 1.696 RESID 104 (F): H 7.530 7.530 7.465 0.065 RESID 105 (S): N 117.570 117.570 116.335 1.235 RESID 105 (S): HA 4.299 4.299 3.990 0.309 RESID 105 (S): C 174.770 174.770 175.241 -0.471 RESID 105 (S): CA 58.720 58.720 58.019 0.701 RESID 105 (S): CB 64.680 64.680 64.020 0.660 RESID 105 (S): H 7.700 7.700 7.163 0.537 RESID 106 (D): N 123.930 123.930 127.463 -3.533 RESID 106 (D): HA 4.355 4.355 3.979 0.376 RESID 106 (D): C 178.370 178.370 177.874 0.496 RESID 106 (D): CA 58.530 58.530 57.179 1.351 RESID 106 (D): CB 39.504 39.504 39.937 -0.433 RESID 106 (D): H 9.350 9.350 8.489 0.861 RESID 107 (E): N 117.090 117.090 118.491 -1.401 RESID 107 (E): HA 3.875 3.875 4.213 -0.338 RESID 107 (E): C 178.540 178.540 177.230 1.310 RESID 107 (E): CA 59.159 59.159 58.152 1.007 RESID 107 (E): CB 28.879 28.879 28.847 0.032 RESID 107 (E): H 8.510 8.510 8.417 0.093 RESID 108 (N): N 114.920 114.920 116.746 -1.826 RESID 108 (N): HA 4.395 4.395 4.630 -0.235 RESID 108 (N): C 177.350 177.350 176.450 0.900 RESID 108 (N): CA 56.503 56.503 54.351 2.152 RESID 108 (N): CB 40.035 40.035 38.952 1.083 RESID 108 (N): H 7.370 7.370 7.767 -0.397 RESID 109 (L): N 119.790 119.790 119.289 0.501 RESID 109 (L): HA 3.832 3.832 4.039 -0.207 RESID 109 (L): C 176.640 176.640 179.148 -2.508 RESID 109 (L): CA 58.380 58.380 57.845 0.535 RESID 109 (L): CB 41.816 41.816 42.117 -0.301 RESID 109 (L): H 8.810 8.810 7.929 0.881 RESID 110 (E): N 114.190 114.190 118.269 -4.079 RESID 110 (E): HA 2.753 2.753 4.507 -1.754 RESID 110 (E): C 177.170 177.170 177.343 -0.173 RESID 110 (E): CA 58.610 58.610 59.130 -0.520 RESID 110 (E): CB 28.879 28.879 29.315 -0.436 RESID 110 (E): H 7.260 7.260 7.818 -0.558 RESID 111 (K): N 114.020 114.020 117.204 -3.184 RESID 111 (K): HA 4.369 4.369 4.527 -0.158 RESID 111 (K): C 176.160 176.160 175.030 1.130 RESID 111 (K): CA 55.440 55.440 55.900 -0.460 RESID 111 (K): CB 33.838 33.838 32.472 1.366 RESID 111 (K): H 6.950 6.950 7.215 -0.265 RESID 112 (D): N 123.600 123.600 120.873 2.727 RESID 112 (D): HA 4.424 4.424 3.927 0.497 RESID 112 (D): C 173.950 173.950 174.737 -0.787 RESID 112 (D): CA 52.800 52.800 53.339 -0.539 RESID 112 (D): CB 40.035 40.035 41.188 -1.153 RESID 112 (D): H 7.850 7.850 8.181 -0.331 RESID 113 (A): N 126.190 126.190 121.184 5.006 RESID 113 (A): HA 4.013 4.013 4.094 -0.081 RESID 113 (A): C 180.040 180.040 178.136 1.904 RESID 113 (A): CA 54.909 54.909 54.052 0.857 RESID 113 (A): CB 18.769 18.769 18.390 0.379 RESID 113 (A): H 7.930 7.930 8.138 -0.208 RESID 114 (F): N 117.990 117.990 114.855 3.135 RESID 114 (F): HA 4.206 4.206 4.310 -0.104 RESID 114 (F): C 177.330 177.330 176.025 1.305 RESID 114 (F): CA 61.230 61.230 58.735 2.495 RESID 114 (F): CB 38.972 38.972 37.574 1.398 RESID 114 (F): H 8.270 8.270 7.032 1.238 RESID 115 (L): N 120.710 120.710 118.906 1.804 RESID 115 (L): HA 3.932 3.932 4.040 -0.108 RESID 115 (L): C 179.100 179.100 178.075 1.025 RESID 115 (L): CA 57.370 57.370 57.713 -0.343 RESID 115 (L): CB 41.816 41.816 43.046 -1.230 RESID 115 (L): H 7.910 7.910 7.113 0.797 RESID 116 (L): N 119.340 119.340 114.879 4.461 RESID 116 (L): HA 3.886 3.886 4.306 -0.420 RESID 116 (L): C 178.210 178.210 178.837 -0.627 RESID 116 (L): CA 58.120 58.120 57.977 0.143 RESID 116 (L): CB 40.930 40.930 41.187 -0.257 RESID 116 (L): H 8.560 8.560 7.305 1.255 RESID 117 (K): N 116.530 116.530 118.718 -2.188 RESID 117 (K): HA 3.849 3.849 3.866 -0.017 RESID 117 (K): C 179.500 179.500 178.504 0.996 RESID 117 (K): CA 59.620 59.620 59.586 0.034 RESID 117 (K): CB 31.474 31.474 32.058 -0.584 RESID 117 (K): H 7.700 7.700 8.128 -0.428 RESID 118 (H): N 117.150 117.150 117.430 -0.280 RESID 118 (H): HA 3.943 3.943 4.254 -0.311 RESID 118 (H): CA 61.283 61.283 59.479 1.804 RESID 118 (H): CB 30.473 30.473 30.041 0.432 RESID 118 (H): H 7.120 7.120 7.967 -0.847 RESID 119 (V): N 120.888 120.888 115.449 5.439 RESID 119 (V): HA 3.888 3.888 3.769 0.119 RESID 119 (V): CA 61.451 61.451 63.726 -2.275 RESID 119 (V): CB 32.065 32.065 31.884 0.181 RESID 119 (V): H 8.005 8.005 7.588 0.417 RESID 124 (L): N 118.519 118.519 117.650 0.869 RESID 124 (L): HA 3.095 3.095 4.407 -1.312 RESID 124 (L): CA 54.065 54.065 55.644 -1.579 RESID 124 (L): CB 42.407 42.407 42.885 -0.477 RESID 124 (L): H 7.413 7.413 7.736 -0.323 RESID 125 (G): N 108.897 108.897 102.066 6.831 RESID 125 (G): CA 45.953 45.953 44.252 1.700 RESID 125 (G): H 8.100 8.100 7.563 0.537 RESID 126 (Y): HA 4.464 4.464 4.547 -0.083 RESID 126 (Y): C 176.920 176.920 174.902 2.018 RESID 126 (Y): CA 56.428 56.428 58.653 -2.225 RESID 127 (V): N 120.600 120.600 125.001 -4.401 RESID 127 (V): HA 4.188 4.188 4.213 -0.025 RESID 127 (V): CA 60.810 60.810 60.420 0.390 RESID 127 (V): CB 35.611 35.611 32.712 2.899 RESID 127 (V): H 9.640 9.640 8.380 1.260 RESID 128 (S): N 119.600 119.600 122.644 -3.044 RESID 128 (S): HA 4.429 4.429 4.429 0.000 RESID 128 (S): C 175.780 175.780 175.988 -0.208 RESID 128 (S): CA 58.180 58.180 57.851 0.329 RESID 128 (S): CB 63.260 63.260 63.659 -0.399 RESID 128 (S): H 8.630 8.630 8.867 -0.237 RESID 129 (V): N 129.140 129.140 129.185 -0.045 RESID 129 (V): HA 3.586 3.586 3.719 -0.133 RESID 129 (V): CA 66.390 66.390 64.773 1.617 RESID 129 (V): CB 31.770 31.770 31.677 0.093 RESID 129 (V): H 8.800 8.800 9.405 -0.605 RESID 130 (K): C 178.830 178.830 178.698 0.132 RESID 131 (L): N 122.480 122.480 119.967 2.513 RESID 131 (L): HA 3.959 3.959 4.030 -0.071 RESID 131 (L): C 180.140 180.140 177.926 2.214 RESID 131 (L): CA 58.060 58.060 57.460 0.600 RESID 131 (L): CB 41.520 41.520 41.652 -0.132 RESID 131 (L): H 7.470 7.470 7.552 -0.082 RESID 132 (L): N 118.680 118.680 118.584 0.096 RESID 132 (L): HA 3.954 3.954 4.019 -0.065 RESID 132 (L): C 177.580 177.580 179.385 -1.805 RESID 132 (L): CA 58.096 58.096 57.867 0.229 RESID 132 (L): CB 41.628 41.628 41.080 0.548 RESID 132 (L): H 7.470 7.470 7.516 -0.046 RESID 133 (T): N 112.120 112.120 111.841 0.279 RESID 133 (T): HA 3.938 3.938 3.737 0.201 RESID 133 (T): C 172.470 172.470 174.560 -2.090 RESID 133 (T): CA 65.560 65.560 65.169 0.391 RESID 133 (T): CB 69.490 69.490 68.081 1.409 RESID 133 (T): H 7.520 7.520 7.681 -0.161 RESID 134 (S): N 113.230 113.230 114.348 -1.118 RESID 134 (S): HA 4.401 4.401 3.700 0.701 RESID 134 (S): C 174.450 174.450 172.949 1.501 RESID 134 (S): CA 58.730 58.730 56.460 2.270 RESID 134 (S): CB 64.471 64.471 62.610 1.861 RESID 134 (S): H 7.370 7.370 6.998 0.372 RESID 135 (F): N 124.420 124.420 123.886 0.534 RESID 135 (F): HA 4.604 4.604 4.443 0.161 RESID 135 (F): CA 56.280 56.280 54.559 1.721 RESID 135 (F): CB 37.910 37.910 40.265 -2.355 RESID 135 (F): H 7.550 7.550 7.314 0.236 RESID 136 (K): HA 3.720 3.720 3.687 0.033 RESID 136 (K): C 178.200 178.200 177.576 0.624 RESID 136 (K): CA 57.315 57.315 59.633 -2.318 RESID 136 (K): CB 32.656 32.656 31.572 1.084 RESID 137 (K): N 113.900 113.900 116.703 -2.803 RESID 137 (K): HA 4.091 4.091 3.704 0.387 RESID 137 (K): C 178.280 178.280 177.548 0.732 RESID 137 (K): CA 58.790 58.790 58.036 0.754 RESID 137 (K): CB 31.770 31.770 31.354 0.416 RESID 137 (K): H 7.990 7.990 6.491 1.499 RESID 138 (V): N 118.460 118.460 118.686 -0.226 RESID 138 (V): HA 3.740 3.740 3.786 -0.046 RESID 138 (V): C 177.590 177.590 177.912 -0.322 RESID 138 (V): CA 66.010 66.010 65.189 0.821 RESID 138 (V): CB 31.179 31.179 32.149 -0.970 RESID 138 (V): H 7.840 7.840 7.328 0.512 RESID 139 (K): N 119.470 119.470 119.580 -0.110 RESID 139 (K): HA 4.662 4.662 4.395 0.267 RESID 139 (K): C 177.520 177.520 177.270 0.250 RESID 139 (K): CA 58.270 58.270 59.245 -0.975 RESID 139 (K): CB 30.588 30.588 32.157 -1.569 RESID 139 (K): H 7.800 7.800 8.347 -0.547 RESID 140 (H): N 114.770 114.770 116.210 -1.440 RESID 140 (H): HA 4.396 4.396 4.286 0.110 RESID 140 (H): C 176.060 176.060 176.927 -0.867 RESID 140 (H): CA 57.034 57.034 57.565 -0.530 RESID 140 (H): CB 30.473 30.473 29.994 0.479 RESID 140 (H): H 7.220 7.220 7.703 -0.483 RESID 141 (L): N 119.310 119.310 118.379 0.931 RESID 141 (L): HA 4.237 4.237 4.137 0.100 RESID 141 (L): CA 55.790 55.790 56.945 -1.155 RESID 141 (L): CB 42.998 42.998 42.797 0.201 RESID 141 (L): H 7.990 7.990 7.747 0.243 RESID 142 (T): N 113.150 113.150 106.886 6.264 RESID 142 (T): HA 4.414 4.414 4.482 -0.068 RESID 142 (T): C 169.770 169.770 173.063 -3.293 RESID 142 (T): CA 61.770 61.770 61.222 0.548 RESID 142 (T): CB 69.040 69.040 70.409 -1.369 RESID 142 (T): H 8.280 8.280 7.576 0.704 RESID 143 (R): N 120.030 120.030 119.625 0.405 RESID 143 (R): HA 4.627 4.627 3.565 1.062 RESID 143 (R): C 176.220 176.220 176.232 -0.012 RESID 143 (R): CA 54.480 54.480 57.145 -2.666 RESID 143 (R): CB 30.588 30.588 29.878 0.710 RESID 143 (R): H 8.210 8.210 8.268 -0.058 RESID 144 (D): N 123.740 123.740 121.612 2.128 RESID 144 (D): HA 4.870 4.870 4.510 0.360 RESID 144 (D): C 176.740 176.740 176.422 0.318 RESID 144 (D): CA 52.680 52.680 54.371 -1.691 RESID 144 (D): CB 43.589 43.589 38.756 4.833 RESID 144 (D): H 8.510 8.510 8.039 0.471 RESID 145 (W): N 127.670 127.670 122.157 5.513 RESID 145 (W): HA 4.524 4.524 4.615 -0.091 RESID 145 (W): C 176.500 176.500 177.906 -1.406 RESID 145 (W): CA 56.133 56.133 58.334 -2.201 RESID 145 (W): CB 27.633 27.633 28.830 -1.197 RESID 145 (W): H 8.880 8.880 8.589 0.291 RESID 146 (R): N 121.190 121.190 117.255 3.935 RESID 146 (R): HA 4.724 4.724 3.632 1.092 RESID 146 (R): C 180.660 180.660 177.038 3.622 RESID 146 (R): CA 58.630 58.630 58.821 -0.191 RESID 146 (R): CB 27.929 27.929 28.102 -0.173 RESID 146 (R): H 7.640 7.640 8.241 -0.601 RESID 147 (T): N 120.360 120.360 108.933 11.427 RESID 147 (T): HA 4.694 4.694 4.501 0.193 RESID 147 (T): C 175.110 175.110 176.363 -1.253 RESID 147 (T): CA 67.658 67.658 65.488 2.170 RESID 147 (T): CB 70.314 70.314 68.674 1.640 RESID 147 (T): H 7.790 7.790 7.851 -0.061 RESID 148 (T): N 118.990 118.990 119.002 -0.012 RESID 148 (T): HA 4.175 4.175 4.085 0.090 RESID 148 (T): C 175.730 175.730 176.305 -0.575 RESID 148 (T): CA 66.910 66.910 67.346 -0.436 RESID 148 (T): CB 68.474 68.474 68.557 -0.083 RESID 148 (T): H 7.520 7.520 7.630 -0.110 RESID 149 (A): N 120.840 120.840 124.502 -3.662 RESID 149 (A): HA 3.836 3.836 4.184 -0.348 RESID 149 (A): C 178.510 178.510 179.508 -0.998 RESID 149 (A): CA 55.971 55.971 54.920 1.051 RESID 149 (A): CB 18.474 18.474 18.412 0.062 RESID 149 (A): H 8.750 8.750 7.385 1.365 RESID 150 (H): N 115.430 115.430 118.482 -3.052 RESID 150 (H): HA 3.972 3.972 4.366 -0.394 RESID 150 (H): C 177.730 177.730 177.834 -0.104 RESID 150 (H): CA 60.221 60.221 59.039 1.182 RESID 150 (H): CB 31.535 31.535 30.046 1.489 RESID 150 (H): H 7.800 7.800 7.887 -0.087 RESID 151 (A): N 117.280 117.280 122.277 -4.997 RESID 151 (A): HA 4.148 4.148 4.377 -0.229 RESID 151 (A): C 178.660 178.660 180.370 -1.710 RESID 151 (A): CA 54.990 54.990 55.301 -0.311 RESID 151 (A): CB 19.849 19.849 18.376 1.473 RESID 151 (A): H 8.160 8.160 8.977 -0.817 RESID 152 (L): N 112.510 112.510 119.291 -6.781 RESID 152 (L): HA 3.840 3.840 4.137 -0.297 RESID 152 (L): C 178.260 178.260 178.909 -0.649 RESID 152 (L): CA 56.750 56.750 57.071 -0.321 RESID 152 (L): CB 41.225 41.225 41.300 -0.075 RESID 152 (L): H 7.830 7.830 7.776 0.054 RESID 153 (K): N 120.530 120.530 120.240 0.290 RESID 153 (K): HA 3.715 3.715 3.952 -0.237 RESID 153 (K): C 177.240 177.240 177.131 0.109 RESID 153 (K): CA 59.120 59.120 58.662 0.458 RESID 153 (K): CB 31.179 31.179 31.884 -0.705 RESID 153 (K): H 7.500 7.500 7.605 -0.105 RESID 154 (Y): N 115.650 115.650 115.171 0.479 RESID 154 (Y): HA 4.223 4.223 4.681 -0.458 RESID 154 (Y): C 176.010 176.010 174.903 1.107 RESID 154 (Y): CA 58.096 58.096 56.457 1.639 RESID 154 (Y): CB 36.848 36.848 38.407 -1.559 RESID 154 (Y): H 8.020 8.020 7.405 0.615 RESID 155 (S): N 113.770 113.770 116.893 -3.123 RESID 155 (S): HA 4.515 4.515 4.629 -0.114 RESID 155 (S): C 175.610 175.610 174.307 1.303 RESID 155 (S): CA 57.450 57.450 56.529 0.921 RESID 155 (S): CB 64.370 64.370 63.133 1.238 RESID 155 (S): H 7.110 7.110 8.209 -1.099 RESID 156 (V): N 121.740 121.740 128.654 -6.914 RESID 156 (V): HA 4.447 4.447 4.203 0.244 RESID 156 (V): C 177.090 177.090 176.221 0.869 RESID 156 (V): CA 57.340 57.340 60.783 -3.443 RESID 156 (V): CB 31.770 31.770 31.352 0.418 RESID 156 (V): H 9.150 9.150 8.891 0.259 RESID 157 (V): N 117.050 117.050 119.351 -2.301 RESID 157 (V): HA 4.173 4.173 3.903 0.270 RESID 157 (V): C 174.660 174.660 176.352 -1.692 RESID 157 (V): CA 62.346 62.346 64.395 -2.049 RESID 157 (V): CB 33.129 33.129 32.111 1.018 RESID 157 (V): H 7.500 7.500 7.472 0.028 RESID 158 (L): N 120.750 120.750 116.583 4.167 RESID 158 (L): HA 4.979 4.979 4.572 0.407 RESID 158 (L): C 175.570 175.570 175.870 -0.300 RESID 158 (L): CA 52.550 52.550 52.749 -0.199 RESID 158 (L): CB 42.691 42.691 43.558 -0.867 RESID 158 (L): H 7.570 7.570 7.527 0.043 RESID 159 (E): N 119.030 119.030 121.436 -2.406 RESID 159 (E): HA 4.644 4.644 4.443 0.201 RESID 159 (E): CA 53.846 53.846 54.961 -1.115 RESID 159 (E): CB 33.838 33.838 29.835 4.003 RESID 159 (E): H 8.990 8.990 8.234 0.756 RESID 160 (L): N 125.630 125.630 126.977 -1.347 RESID 160 (L): HA 5.129 5.129 4.652 0.477 RESID 160 (L): C 178.400 178.400 176.871 1.529 RESID 160 (L): CA 53.846 53.846 53.837 0.009 RESID 160 (L): CB 45.362 45.362 44.198 1.164 RESID 160 (L): H 8.510 8.510 8.185 0.325 RESID 161 (N): N 120.300 120.300 119.689 0.611 RESID 161 (N): HA 4.538 4.538 4.629 -0.091 RESID 161 (N): C 176.730 176.730 176.689 0.041 RESID 161 (N): CA 51.722 51.722 53.115 -1.393 RESID 161 (N): CB 37.088 37.088 40.159 -3.071 RESID 161 (N): H 8.410 8.410 7.859 0.551 RESID 162 (E): N 117.630 117.630 121.687 -4.057 RESID 162 (E): HA 3.939 3.939 3.944 -0.005 RESID 162 (E): C 176.930 176.930 176.649 0.281 RESID 162 (E): CA 60.290 60.290 60.236 0.054 RESID 162 (E): CB 29.111 29.111 29.650 -0.539 RESID 162 (E): H 8.790 8.790 8.966 -0.176 RESID 163 (D): N 114.240 114.240 115.431 -1.191 RESID 163 (D): HA 4.424 4.424 4.579 -0.155 RESID 163 (D): C 175.510 175.510 175.953 -0.443 RESID 163 (D): CA 52.253 52.253 53.942 -1.689 RESID 163 (D): CB 40.043 40.043 39.789 0.254 RESID 163 (D): H 7.100 7.100 8.293 -1.193 RESID 164 (H): N 111.800 111.800 116.001 -4.201 RESID 164 (H): HA 4.072 4.072 4.273 -0.201 RESID 164 (H): C 172.300 172.300 174.609 -2.309 RESID 164 (H): CA 56.503 56.503 56.556 -0.053 RESID 164 (H): CB 27.286 27.286 27.672 -0.386 RESID 164 (H): H 7.590 7.590 8.302 -0.712 RESID 165 (R): N 112.090 112.090 114.197 -2.107 RESID 165 (R): HA 4.283 4.283 4.343 -0.060 RESID 165 (R): C 176.390 176.390 176.212 0.178 RESID 165 (R): CA 57.010 57.010 55.892 1.119 RESID 165 (R): CB 31.474 31.474 30.608 0.866 RESID 165 (R): H 8.140 8.140 7.976 0.164 RESID 166 (K): N 119.650 119.650 117.167 2.483 RESID 166 (K): HA 5.097 5.097 5.285 -0.188 RESID 166 (K): C 172.600 172.600 175.115 -2.515 RESID 166 (K): CA 54.460 54.460 54.597 -0.137 RESID 166 (K): CB 37.088 37.088 36.687 0.401 RESID 166 (K): H 8.260 8.260 7.500 0.760 RESID 167 (V): N 118.850 118.850 120.805 -1.955 RESID 167 (V): HA 5.393 5.393 4.659 0.734 RESID 167 (V): C 171.490 171.490 173.998 -2.508 RESID 167 (V): CA 58.470 58.470 61.295 -2.825 RESID 167 (V): CB 35.785 35.785 33.335 2.450 RESID 167 (V): H 9.300 9.300 8.934 0.366 RESID 168 (R): N 123.130 123.130 127.653 -4.523 RESID 168 (R): HA 4.922 4.922 4.715 0.207 RESID 168 (R): C 174.150 174.150 174.302 -0.152 RESID 168 (R): CA 52.910 52.910 53.546 -0.636 RESID 168 (R): CB 34.134 34.134 33.745 0.389 RESID 168 (R): H 8.800 8.800 8.862 -0.062 RESID 169 (R): N 121.510 121.510 121.726 -0.216 RESID 169 (R): HA 4.429 4.429 4.208 0.221 RESID 169 (R): C 177.450 177.450 175.597 1.853 RESID 169 (R): CA 55.750 55.750 55.538 0.212 RESID 169 (R): CB 31.770 31.770 30.823 0.947 RESID 169 (R): H 9.140 9.140 8.457 0.683 RESID 170 (T): N 115.680 115.680 112.309 3.371 RESID 170 (T): HA 3.886 3.886 4.285 -0.399 RESID 170 (T): CA 64.300 64.300 63.207 1.093 RESID 170 (T): CB 68.590 68.590 68.903 -0.313 RESID 170 (T): H 8.090 8.090 8.045 0.045 RESID 171 (T): N 115.790 115.790 118.110 -2.320 RESID 171 (T): HA 4.412 4.412 4.674 -0.262 RESID 171 (T): CA 58.920 58.920 59.246 -0.326 RESID 171 (T): CB 68.720 68.720 69.210 -0.490 RESID 171 (T): H 7.640 7.640 7.973 -0.333 RESID 172 (P): HA 4.217 4.217 4.912 -0.695 RESID 172 (P): CA 59.974 59.974 62.912 -2.938 RESID 172 (P): CB 32.065 32.065 32.985 -0.920 RESID 173 (V): N 126.160 126.160 119.980 6.180 RESID 173 (V): HA 4.241 4.241 4.470 -0.229 RESID 173 (V): CA 60.060 60.060 57.987 2.073 RESID 173 (V): CB 32.065 32.065 31.567 0.498 RESID 173 (V): H 8.650 8.650 7.967 0.683 RESID 174 (P): HA 4.122 4.122 4.260 -0.138 RESID 174 (P): CA 59.383 59.383 63.107 -3.724 RESID 174 (P): CB 31.770 31.770 31.927 -0.157 RESID 175 (L): N 117.660 117.660 117.463 0.197 RESID 175 (L): HA 3.964 3.964 4.463 -0.499 RESID 175 (L): C 177.820 177.820 176.164 1.656 RESID 175 (L): CA 54.930 54.930 54.629 0.301 RESID 175 (L): CB 41.520 41.520 42.972 -1.452 RESID 175 (L): H 7.690 7.690 7.817 -0.127 RESID 176 (F): N 126.420 126.420 112.491 13.929 RESID 176 (F): HA 4.830 4.830 5.058 -0.228 RESID 176 (F): CA 56.870 56.870 54.358 2.512 RESID 176 (F): CB 38.270 38.270 39.248 -0.978 RESID 176 (F): H 9.010 9.010 6.875 2.135 RESID 177 (P): HA 4.278 4.278 4.403 -0.125 RESID 177 (P): C 177.740 177.740 177.649 0.091 RESID 177 (P): CA 65.002 65.002 64.344 0.658 RESID 177 (P): CB 32.067 32.067 32.602 -0.535 RESID 178 (N): N 114.410 114.410 114.222 0.188 RESID 178 (N): HA 4.582 4.582 4.724 -0.142 RESID 178 (N): C 175.590 175.590 176.867 -1.277 RESID 178 (N): CA 53.315 53.315 53.717 -0.402 RESID 178 (N): CB 37.384 37.384 38.523 -1.139 RESID 178 (N): H 8.650 8.650 8.190 0.460 RESID 179 (E): N 129.180 129.180 118.971 10.209 RESID 179 (E): HA 4.144 4.144 4.184 -0.040 RESID 179 (E): CA 57.565 57.565 57.724 -0.159 RESID 179 (E): CB 30.883 30.883 29.812 1.071 RESID 179 (E): H 7.820 7.820 8.500 -0.680 RESID 180 (N): N 119.300 119.300 116.594 2.706 RESID 180 (N): HA 4.670 4.670 4.852 -0.182 RESID 180 (N): C 174.630 174.630 173.821 0.809 RESID 180 (N): CA 52.890 52.890 52.985 -0.095 RESID 180 (N): CB 38.861 38.861 39.586 -0.725 RESID 180 (N): H 8.330 8.330 7.871 0.459 RESID 181 (L): N 123.830 123.830 126.044 -2.214 RESID 181 (L): HA 4.547 4.547 4.504 0.043 RESID 181 (L): CA 52.980 52.980 53.258 -0.278 RESID 181 (L): CB 41.520 41.520 42.792 -1.272 RESID 181 (L): H 8.140 8.140 8.348 -0.208 RESID 182 (P): C 176.300 176.300 176.431 -0.131 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.499 ----- RESID 73 (G): 1.343 ----- 0.940 0.137 ----- 0.090 RESID 74 (G): -3.710 ----- 1.195 -0.993 ----- 0.496 RESID 75 (E): -1.484 0.242 2.095 0.242 -0.511 0.038 RESID 76 (N): -1.762 -0.320 1.650 0.209 -1.784 0.037 RESID 77 (E): -0.188 -0.451 1.401 1.196 -2.262 -0.099 RESID 78 (R): 1.785 0.255 1.278 -1.049 1.485 -0.683 RESID 79 (E): 5.267 -0.046 1.788 0.015 0.136 0.160 RESID 80 (D): 2.260 -0.080 0.549 -0.230 -0.425 0.375 RESID 81 (L): -0.262 -0.063 ----- 0.185 0.520 -0.127 RESID 82 (E): -2.213 0.186 ----- 0.635 -0.004 -0.088 RESID 84 (E): -0.677 -0.323 -0.909 0.246 ----- -0.005 RESID 85 (W): -2.544 -0.528 -0.437 2.538 -1.520 -0.080 RESID 86 (K): 0.080 -0.036 ----- -2.589 1.039 -1.039 RESID 87 (P): ----- -0.852 ----- 2.772 -1.374 ----- RESID 88 (P): ----- -0.768 -0.591 2.998 -1.610 ----- RESID 89 (D): -2.459 -0.453 -1.488 -0.328 -2.317 -0.591 RESID 90 (E): -4.686 -0.216 0.896 0.665 0.309 -0.335 RESID 91 (E): -1.150 -0.103 -0.289 0.058 -0.230 -0.401 RESID 92 (L): 2.636 -0.105 0.570 0.636 -0.709 0.228 RESID 93 (I): -2.296 -0.287 0.258 1.317 0.317 0.755 RESID 94 (K): -1.513 -0.211 -0.498 0.337 -1.177 -0.904 RESID 95 (K): -3.187 -0.007 1.475 0.704 0.960 0.314 RESID 96 (L): 0.161 -0.112 -0.858 0.322 1.031 0.575 RESID 97 (V): 0.625 -0.355 1.094 2.007 -0.701 0.792 RESID 98 (D): -1.174 -0.105 1.246 -0.440 -0.800 0.513 RESID 99 (Q): -0.632 -0.153 -0.656 -1.404 0.846 -0.201 RESID 100 (I): -1.257 -0.082 0.558 0.961 -0.174 1.260 RESID 101 (E): -0.433 -0.193 2.215 1.793 -1.371 1.272 RESID 102 (F): 1.122 -0.094 1.720 2.128 -2.615 0.192 RESID 103 (Y): -3.559 -0.156 0.063 -1.553 -1.737 -0.797 RESID 104 (F): -3.400 0.687 -1.141 2.578 1.696 0.065 RESID 105 (S): 1.235 0.309 -0.471 0.701 0.660 0.537 RESID 106 (D): -3.533 0.376 0.496 1.351 -0.433 0.861 RESID 107 (E): -1.401 -0.338 1.310 1.007 0.032 0.093 RESID 108 (N): -1.826 -0.235 0.900 2.152 1.083 -0.397 RESID 109 (L): 0.501 -0.207 -2.508 0.535 -0.301 0.881 RESID 110 (E): -4.079 -1.754 -0.173 -0.520 -0.436 -0.558 RESID 111 (K): -3.184 -0.158 1.130 -0.460 1.366 -0.265 RESID 112 (D): 2.727 0.497 -0.787 -0.539 -1.153 -0.331 RESID 113 (A): 5.006 -0.081 1.904 0.857 0.379 -0.208 RESID 114 (F): 3.135 -0.104 1.305 2.495 1.398 1.238 RESID 115 (L): 1.804 -0.108 1.025 -0.343 -1.230 0.797 RESID 116 (L): 4.461 -0.420 -0.627 0.143 -0.257 1.255 RESID 117 (K): -2.188 -0.017 0.996 0.034 -0.584 -0.428 RESID 118 (H): -0.280 -0.311 ----- 1.804 0.432 -0.847 RESID 119 (V): 5.439 0.119 ----- -2.275 0.181 0.417 RESID 124 (L): 0.869 -1.312 ----- -1.579 -0.477 -0.323 RESID 125 (G): 6.831 ----- ----- 1.700 ----- 0.537 RESID 126 (Y): ----- -0.083 2.018 -2.225 ----- ----- RESID 127 (V): -4.401 -0.025 ----- 0.390 2.899 1.260 RESID 128 (S): -3.044 0.000 -0.208 0.329 -0.399 -0.237 RESID 129 (V): -0.045 -0.133 ----- 1.617 0.093 -0.605 RESID 130 (K): ----- ----- 0.132 ----- ----- ----- RESID 131 (L): 2.513 -0.071 2.214 0.600 -0.132 -0.082 RESID 132 (L): 0.096 -0.065 -1.805 0.229 0.548 -0.046 RESID 133 (T): 0.279 0.201 -2.090 0.391 1.409 -0.161 RESID 134 (S): -1.118 0.701 1.501 2.270 1.861 0.372 RESID 135 (F): 0.534 0.161 ----- 1.721 -2.355 0.236 RESID 136 (K): ----- 0.033 0.624 -2.318 1.084 ----- RESID 137 (K): -2.803 0.387 0.732 0.754 0.416 1.499 RESID 138 (V): -0.226 -0.046 -0.322 0.821 -0.970 0.512 RESID 139 (K): -0.110 0.267 0.250 -0.975 -1.569 -0.547 RESID 140 (H): -1.440 0.110 -0.867 -0.530 0.479 -0.483 RESID 141 (L): 0.931 0.100 ----- -1.155 0.201 0.243 RESID 142 (T): 6.264 -0.068 -3.293 0.548 -1.369 0.704 RESID 143 (R): 0.405 1.062 -0.012 -2.666 0.710 -0.058 RESID 144 (D): 2.128 0.360 0.318 -1.691 4.833 0.471 RESID 145 (W): 5.513 -0.091 -1.406 -2.201 -1.197 0.291 RESID 146 (R): 3.935 1.092 3.622 -0.191 -0.173 -0.601 RESID 147 (T): 11.427 0.193 -1.253 2.170 1.640 -0.061 RESID 148 (T): -0.012 0.090 -0.575 -0.436 -0.083 -0.110 RESID 149 (A): -3.662 -0.348 -0.998 1.051 0.062 1.365 RESID 150 (H): -3.052 -0.394 -0.104 1.182 1.489 -0.087 RESID 151 (A): -4.997 -0.229 -1.710 -0.311 1.473 -0.817 RESID 152 (L): -6.781 -0.297 -0.649 -0.321 -0.075 0.054 RESID 153 (K): 0.290 -0.237 0.109 0.458 -0.705 -0.105 RESID 154 (Y): 0.479 -0.458 1.107 1.639 -1.559 0.615 RESID 155 (S): -3.123 -0.114 1.303 0.921 1.238 -1.099 RESID 156 (V): -6.914 0.244 0.869 -3.443 0.418 0.259 RESID 157 (V): -2.301 0.270 -1.692 -2.049 1.018 0.028 RESID 158 (L): 4.167 0.407 -0.300 -0.199 -0.867 0.043 RESID 159 (E): -2.406 0.201 ----- -1.115 4.003 0.756 RESID 160 (L): -1.347 0.477 1.529 0.009 1.164 0.325 RESID 161 (N): 0.611 -0.091 0.041 -1.393 -3.071 0.551 RESID 162 (E): -4.057 -0.005 0.281 0.054 -0.539 -0.176 RESID 163 (D): -1.191 -0.155 -0.443 -1.689 0.254 -1.193 RESID 164 (H): -4.201 -0.201 -2.309 -0.053 -0.386 -0.712 RESID 165 (R): -2.107 -0.060 0.178 1.119 0.866 0.164 RESID 166 (K): 2.483 -0.188 -2.515 -0.137 0.401 0.760 RESID 167 (V): -1.955 0.734 -2.508 -2.825 2.450 0.366 RESID 168 (R): -4.523 0.207 -0.152 -0.636 0.389 -0.062 RESID 169 (R): -0.216 0.221 1.853 0.212 0.947 0.683 RESID 170 (T): 3.371 -0.399 ----- 1.093 -0.313 0.045 RESID 171 (T): -2.320 -0.262 ----- -0.326 -0.490 -0.333 RESID 172 (P): ----- -0.695 ----- -2.938 -0.920 ----- RESID 173 (V): 6.180 -0.229 ----- 2.073 0.498 0.683 RESID 174 (P): ----- -0.138 ----- -3.724 -0.157 ----- RESID 175 (L): 0.197 -0.499 1.656 0.301 -1.452 -0.127 RESID 176 (F): 13.929 -0.228 ----- 2.512 -0.978 2.135 RESID 177 (P): ----- -0.125 0.091 0.658 -0.535 ----- RESID 178 (N): 0.188 -0.142 -1.277 -0.402 -1.139 0.460 RESID 179 (E): 10.209 -0.040 ----- -0.159 1.071 -0.680 RESID 180 (N): 2.706 -0.182 0.809 -0.095 -0.725 0.459 RESID 181 (L): -2.214 0.043 ----- -0.278 -1.272 -0.208 RESID 182 (P): ----- ----- -0.131 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.582 ppm Count: 96 Average Difference: -0.005 +/- 3.601 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 107 Average Difference: 0.080 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.314 ppm Count: 84 Average Difference: -0.158 +/- 1.312 ppm DATA CS_STAT_INFO CA RMS: 1.445 ppm Count: 104 Average Difference: -0.138 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 1.490 ppm Count: 100 Average Difference: -0.048 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 96 Average Difference: -0.123 +/- 0.620 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.311 0.029 RESID 71 (A): CA 54.633 54.633 52.992 1.641 RESID 71 (A): CB 18.769 18.769 18.928 -0.159 RESID 72 (S): CB 71.097 71.097 64.211 6.886 RESID 73 (G): N 111.220 111.220 108.343 2.877 RESID 73 (G): C 174.830 174.830 173.944 0.886 RESID 73 (G): CA 45.362 45.362 44.653 0.709 RESID 73 (G): H 8.490 8.490 8.260 0.230 RESID 74 (G): N 108.920 108.920 107.448 1.472 RESID 74 (G): C 174.590 174.590 173.242 1.348 RESID 74 (G): CA 44.475 44.475 44.781 -0.306 RESID 74 (G): H 8.310 8.310 7.998 0.312 RESID 75 (E): N 120.660 120.660 120.548 0.112 RESID 75 (E): HA 4.199 4.199 4.546 -0.347 RESID 75 (E): C 176.640 176.640 175.370 1.270 RESID 75 (E): CA 57.065 57.065 56.480 0.585 RESID 75 (E): CB 29.702 29.702 30.184 -0.482 RESID 75 (E): H 8.520 8.520 8.475 0.045 RESID 76 (N): N 118.870 118.870 121.499 -2.629 RESID 76 (N): HA 4.611 4.611 4.873 -0.262 RESID 76 (N): C 175.310 175.310 173.984 1.326 RESID 76 (N): CA 53.315 53.315 52.824 0.491 RESID 76 (N): CB 38.441 38.441 40.676 -2.235 RESID 76 (N): H 8.510 8.510 8.500 0.010 RESID 77 (E): N 121.120 121.120 121.483 -0.363 RESID 77 (E): HA 4.217 4.217 4.336 -0.119 RESID 77 (E): C 176.880 176.880 176.314 0.566 RESID 77 (E): CA 56.920 56.920 56.471 0.449 RESID 77 (E): CB 29.997 29.997 30.351 -0.354 RESID 77 (E): H 8.310 8.310 8.504 -0.194 RESID 78 (R): N 121.400 121.400 125.781 -4.381 RESID 78 (R): HA 4.278 4.278 4.366 -0.088 RESID 78 (R): C 176.390 176.390 175.970 0.420 RESID 78 (R): CA 56.220 56.220 57.180 -0.960 RESID 78 (R): CB 30.293 30.293 30.683 -0.390 RESID 78 (R): H 8.290 8.290 8.684 -0.394 RESID 79 (E): N 122.330 122.330 115.095 7.235 RESID 79 (E): HA 4.234 4.234 4.400 -0.166 RESID 79 (E): C 177.750 177.750 174.861 2.889 RESID 79 (E): CA 56.590 56.590 56.792 -0.202 RESID 79 (E): CB 30.130 30.130 30.126 0.004 RESID 79 (E): H 8.500 8.500 8.160 0.340 RESID 80 (D): N 121.420 121.420 118.494 2.926 RESID 80 (D): HA 4.558 4.558 4.553 0.005 RESID 80 (D): C 176.220 176.220 175.137 1.083 RESID 80 (D): CA 54.250 54.250 54.384 -0.134 RESID 80 (D): CB 40.930 40.930 41.845 -0.915 RESID 80 (D): H 8.470 8.470 7.936 0.534 RESID 81 (L): N 122.090 122.090 123.325 -1.235 RESID 81 (L): HA 4.279 4.279 4.288 -0.009 RESID 81 (L): CA 55.120 55.120 56.082 -0.962 RESID 81 (L): CB 42.407 42.407 42.024 0.383 RESID 81 (L): H 8.130 8.130 8.030 0.100 RESID 82 (E): N 121.387 121.387 122.849 -1.462 RESID 82 (E): HA 4.286 4.286 4.383 -0.097 RESID 82 (E): CA 58.769 58.769 56.091 2.678 RESID 82 (E): CB 29.997 29.997 30.989 -0.992 RESID 82 (E): H 8.395 8.395 8.629 -0.234 RESID 84 (E): N 122.202 122.202 119.705 2.497 RESID 84 (E): HA 4.233 4.233 4.277 -0.044 RESID 84 (E): C 174.970 174.970 175.639 -0.669 RESID 84 (E): CA 55.769 55.769 56.554 -0.785 RESID 84 (E): H 8.441 8.441 8.361 0.080 RESID 85 (W): N 125.675 125.675 121.957 3.718 RESID 85 (W): HA 4.199 4.199 4.736 -0.537 RESID 85 (W): C 174.920 174.920 175.976 -1.056 RESID 85 (W): CA 59.159 59.159 56.702 2.457 RESID 85 (W): CB 28.879 28.879 30.038 -1.159 RESID 85 (W): H 8.384 8.384 8.438 -0.054 RESID 86 (K): N 127.860 127.860 127.501 0.359 RESID 86 (K): HA 4.177 4.177 4.185 -0.008 RESID 86 (K): CA 52.090 52.090 54.448 -2.358 RESID 86 (K): CB 33.543 33.543 32.173 1.370 RESID 86 (K): H 7.190 7.190 8.199 -1.009 RESID 87 (P): HA 3.192 3.192 4.006 -0.814 RESID 87 (P): CA 64.610 64.610 61.509 3.101 RESID 87 (P): CB 29.702 29.702 31.129 -1.427 RESID 88 (P): HA 3.826 3.826 4.700 -0.874 RESID 88 (P): C 174.710 174.710 175.567 -0.857 RESID 88 (P): CA 64.906 64.906 62.121 2.785 RESID 88 (P): CB 32.065 32.065 33.142 -1.077 RESID 89 (D): N 117.210 117.210 119.335 -2.125 RESID 89 (D): HA 4.417 4.417 4.793 -0.376 RESID 89 (D): C 175.760 175.760 176.901 -1.141 RESID 89 (D): CA 52.784 52.784 53.443 -0.659 RESID 89 (D): CB 41.628 41.628 43.288 -1.659 RESID 89 (D): H 7.890 7.890 8.539 -0.649 RESID 90 (E): N 117.530 117.530 121.888 -4.358 RESID 90 (E): HA 3.701 3.701 3.830 -0.129 RESID 90 (E): C 178.630 178.630 177.702 0.928 RESID 90 (E): CA 60.230 60.230 59.367 0.863 RESID 90 (E): CB 29.411 29.411 29.100 0.311 RESID 90 (E): H 8.560 8.560 8.859 -0.299 RESID 91 (E): N 119.410 119.410 120.008 -0.598 RESID 91 (E): HA 3.977 3.977 4.055 -0.078 RESID 91 (E): C 178.650 178.650 178.957 -0.307 RESID 91 (E): CA 59.159 59.159 59.217 -0.058 RESID 91 (E): CB 28.847 28.847 29.017 -0.170 RESID 91 (E): H 8.210 8.210 8.636 -0.426 RESID 92 (L): N 122.690 122.690 120.310 2.380 RESID 92 (L): HA 4.141 4.141 4.261 -0.120 RESID 92 (L): C 178.980 178.980 178.775 0.205 RESID 92 (L): CA 57.565 57.565 56.735 0.830 RESID 92 (L): CB 40.930 40.930 41.574 -0.644 RESID 92 (L): H 7.900 7.900 7.686 0.214 RESID 93 (I): N 118.640 118.640 121.256 -2.616 RESID 93 (I): HA 3.440 3.440 3.652 -0.212 RESID 93 (I): C 178.500 178.500 178.120 0.380 RESID 93 (I): CA 66.770 66.770 65.750 1.020 RESID 93 (I): CB 37.910 37.910 37.641 0.269 RESID 93 (I): H 8.390 8.390 7.630 0.760 RESID 94 (K): N 117.950 117.950 119.209 -1.259 RESID 94 (K): HA 3.841 3.841 4.095 -0.254 RESID 94 (K): C 178.660 178.660 179.230 -0.570 RESID 94 (K): CA 59.540 59.540 59.518 0.022 RESID 94 (K): CB 30.980 30.980 32.151 -1.171 RESID 94 (K): H 7.560 7.560 8.369 -0.809 RESID 95 (K): N 116.640 116.640 120.138 -3.498 RESID 95 (K): HA 4.094 4.094 4.069 0.025 RESID 95 (K): C 180.510 180.510 179.119 1.391 RESID 95 (K): CA 59.750 59.750 59.477 0.273 RESID 95 (K): CB 33.247 33.247 32.438 0.809 RESID 95 (K): H 7.660 7.660 7.332 0.328 RESID 96 (L): N 120.810 120.810 120.634 0.176 RESID 96 (L): HA 3.914 3.914 3.992 -0.078 RESID 96 (L): C 178.490 178.490 179.132 -0.642 RESID 96 (L): CA 58.590 58.590 58.367 0.223 RESID 96 (L): CB 43.293 43.293 42.191 1.102 RESID 96 (L): H 8.510 8.510 8.117 0.393 RESID 97 (V): N 119.720 119.720 119.433 0.287 RESID 97 (V): HA 3.250 3.250 3.667 -0.417 RESID 97 (V): C 177.990 177.990 177.072 0.918 RESID 97 (V): CA 68.189 68.189 66.236 1.953 RESID 97 (V): CB 31.179 31.179 31.432 -0.253 RESID 97 (V): H 8.840 8.840 8.115 0.725 RESID 98 (D): N 117.970 117.970 118.843 -0.873 RESID 98 (D): HA 4.345 4.345 4.420 -0.075 RESID 98 (D): C 179.880 179.880 178.860 1.020 RESID 98 (D): CA 57.034 57.034 57.290 -0.256 RESID 98 (D): CB 40.035 40.035 40.879 -0.844 RESID 98 (D): H 8.420 8.420 7.860 0.560 RESID 99 (Q): N 118.030 118.030 118.585 -0.555 RESID 99 (Q): HA 4.045 4.045 4.194 -0.149 RESID 99 (Q): C 177.980 177.980 178.533 -0.553 RESID 99 (Q): CA 57.600 57.600 59.301 -1.701 RESID 99 (Q): CB 29.406 29.406 28.888 0.518 RESID 99 (Q): H 7.920 7.920 8.347 -0.427 RESID 100 (I): N 119.140 119.140 119.596 -0.456 RESID 100 (I): HA 4.069 4.069 4.230 -0.161 RESID 100 (I): C 178.690 178.690 178.478 0.212 RESID 100 (I): CA 65.190 65.190 63.695 1.495 RESID 100 (I): CB 36.497 36.497 36.919 -0.422 RESID 100 (I): H 8.660 8.660 7.399 1.261 RESID 101 (E): N 119.410 119.410 119.826 -0.416 RESID 101 (E): HA 3.856 3.856 4.028 -0.172 RESID 101 (E): C 180.210 180.210 178.119 2.091 RESID 101 (E): CA 61.400 61.400 59.404 1.996 RESID 101 (E): CB 28.224 28.224 29.173 -0.949 RESID 101 (E): H 9.220 9.220 8.248 0.972 RESID 102 (F): N 118.190 118.190 119.526 -1.336 RESID 102 (F): HA 4.247 4.247 4.412 -0.165 RESID 102 (F): C 179.540 179.540 177.371 2.169 RESID 102 (F): CA 62.346 62.346 59.842 2.504 RESID 102 (F): CB 37.379 37.379 40.652 -3.273 RESID 102 (F): H 7.720 7.720 7.576 0.144 RESID 103 (Y): N 120.220 120.220 122.813 -2.593 RESID 103 (Y): HA 4.248 4.248 4.208 0.040 RESID 103 (Y): C 176.620 176.620 176.536 0.084 RESID 103 (Y): CA 59.159 59.159 60.843 -1.684 RESID 103 (Y): CB 36.316 36.316 38.169 -1.853 RESID 103 (Y): H 7.860 7.860 8.499 -0.639 RESID 104 (F): N 112.310 112.310 114.709 -2.399 RESID 104 (F): HA 4.257 4.257 3.498 0.759 RESID 104 (F): C 173.850 173.850 175.273 -1.423 RESID 104 (F): CA 59.500 59.500 58.722 0.778 RESID 104 (F): CB 40.339 40.339 38.793 1.546 RESID 104 (F): H 7.530 7.530 8.409 -0.879 RESID 105 (S): N 117.570 117.570 115.637 1.933 RESID 105 (S): HA 4.299 4.299 4.312 -0.013 RESID 105 (S): C 174.770 174.770 175.228 -0.458 RESID 105 (S): CA 58.720 58.720 58.088 0.632 RESID 105 (S): CB 64.680 64.680 64.080 0.600 RESID 105 (S): H 7.700 7.700 7.179 0.521 RESID 106 (D): N 123.930 123.930 125.858 -1.928 RESID 106 (D): HA 4.355 4.355 4.189 0.166 RESID 106 (D): C 178.370 178.370 177.882 0.488 RESID 106 (D): CA 58.530 58.530 57.546 0.984 RESID 106 (D): CB 39.504 39.504 40.016 -0.512 RESID 106 (D): H 9.350 9.350 8.774 0.576 RESID 107 (E): N 117.090 117.090 118.454 -1.364 RESID 107 (E): HA 3.875 3.875 4.289 -0.414 RESID 107 (E): C 178.540 178.540 177.193 1.347 RESID 107 (E): CA 59.159 59.159 57.948 1.211 RESID 107 (E): CB 28.879 28.879 28.893 -0.014 RESID 107 (E): H 8.510 8.510 8.786 -0.276 RESID 108 (N): N 114.920 114.920 116.366 -1.446 RESID 108 (N): HA 4.395 4.395 4.585 -0.190 RESID 108 (N): C 177.350 177.350 176.617 0.733 RESID 108 (N): CA 56.503 56.503 54.479 2.024 RESID 108 (N): CB 40.035 40.035 38.843 1.192 RESID 108 (N): H 7.370 7.370 7.932 -0.562 RESID 109 (L): N 119.790 119.790 120.241 -0.451 RESID 109 (L): HA 3.832 3.832 3.980 -0.148 RESID 109 (L): C 176.640 176.640 178.889 -2.249 RESID 109 (L): CA 58.380 58.380 57.997 0.383 RESID 109 (L): CB 41.816 41.816 41.885 -0.069 RESID 109 (L): H 8.810 8.810 7.931 0.879 RESID 110 (E): N 114.190 114.190 117.462 -3.272 RESID 110 (E): HA 2.753 2.753 4.489 -1.736 RESID 110 (E): C 177.170 177.170 177.401 -0.231 RESID 110 (E): CA 58.610 58.610 59.056 -0.445 RESID 110 (E): CB 28.879 28.879 29.368 -0.489 RESID 110 (E): H 7.260 7.260 7.755 -0.495 RESID 111 (K): N 114.020 114.020 116.962 -2.942 RESID 111 (K): HA 4.369 4.369 4.514 -0.145 RESID 111 (K): C 176.160 176.160 175.348 0.812 RESID 111 (K): CA 55.440 55.440 55.448 -0.008 RESID 111 (K): CB 33.838 33.838 32.801 1.037 RESID 111 (K): H 6.950 6.950 7.721 -0.771 RESID 112 (D): N 123.600 123.600 119.513 4.087 RESID 112 (D): HA 4.424 4.424 3.562 0.862 RESID 112 (D): C 173.950 173.950 175.519 -1.569 RESID 112 (D): CA 52.800 52.800 53.869 -1.069 RESID 112 (D): CB 40.035 40.035 42.168 -2.133 RESID 112 (D): H 7.850 7.850 8.042 -0.192 RESID 113 (A): N 126.190 126.190 121.699 4.491 RESID 113 (A): HA 4.013 4.013 3.985 0.028 RESID 113 (A): C 180.040 180.040 178.373 1.667 RESID 113 (A): CA 54.909 54.909 54.653 0.256 RESID 113 (A): CB 18.769 18.769 18.219 0.550 RESID 113 (A): H 7.930 7.930 7.785 0.145 RESID 114 (F): N 117.990 117.990 113.008 4.982 RESID 114 (F): HA 4.206 4.206 4.344 -0.138 RESID 114 (F): C 177.330 177.330 175.814 1.516 RESID 114 (F): CA 61.230 61.230 58.389 2.841 RESID 114 (F): CB 38.972 38.972 37.351 1.621 RESID 114 (F): H 8.270 8.270 7.300 0.970 RESID 115 (L): N 120.710 120.710 119.072 1.638 RESID 115 (L): HA 3.932 3.932 3.675 0.257 RESID 115 (L): C 179.100 179.100 177.409 1.691 RESID 115 (L): CA 57.370 57.370 56.183 1.187 RESID 115 (L): CB 41.816 41.816 42.541 -0.725 RESID 115 (L): H 7.910 7.910 7.341 0.569 RESID 116 (L): N 119.340 119.340 117.963 1.377 RESID 116 (L): HA 3.886 3.886 4.161 -0.275 RESID 116 (L): C 178.210 178.210 178.941 -0.731 RESID 116 (L): CA 58.120 58.120 57.202 0.918 RESID 116 (L): CB 40.930 40.930 42.539 -1.609 RESID 116 (L): H 8.560 8.560 7.344 1.216 RESID 117 (K): N 116.530 116.530 117.538 -1.008 RESID 117 (K): HA 3.849 3.849 4.006 -0.157 RESID 117 (K): C 179.500 179.500 179.273 0.227 RESID 117 (K): CA 59.620 59.620 59.037 0.583 RESID 117 (K): CB 31.474 31.474 32.157 -0.683 RESID 117 (K): H 7.700 7.700 7.867 -0.167 RESID 118 (H): N 117.150 117.150 118.336 -1.186 RESID 118 (H): HA 3.943 3.943 4.443 -0.500 RESID 118 (H): CA 61.283 61.283 58.648 2.635 RESID 118 (H): CB 30.473 30.473 30.325 0.148 RESID 118 (H): H 7.120 7.120 7.828 -0.708 RESID 119 (V): N 120.888 120.888 114.060 6.828 RESID 119 (V): HA 3.888 3.888 3.772 0.116 RESID 119 (V): CA 61.451 61.451 64.929 -3.478 RESID 119 (V): CB 32.065 32.065 31.857 0.208 RESID 119 (V): H 8.005 8.005 7.424 0.581 RESID 124 (L): N 118.519 118.519 120.837 -2.318 RESID 124 (L): HA 3.095 3.095 4.253 -1.158 RESID 124 (L): CA 54.065 54.065 56.309 -2.244 RESID 124 (L): CB 42.407 42.407 42.089 0.318 RESID 124 (L): H 7.413 7.413 8.451 -1.038 RESID 125 (G): N 108.897 108.897 103.528 5.369 RESID 125 (G): CA 45.953 45.953 44.654 1.298 RESID 125 (G): H 8.100 8.100 8.081 0.019 RESID 126 (Y): HA 4.464 4.464 4.763 -0.299 RESID 126 (Y): C 176.920 176.920 175.324 1.596 RESID 126 (Y): CA 56.428 56.428 57.657 -1.229 RESID 127 (V): N 120.600 120.600 122.833 -2.233 RESID 127 (V): HA 4.188 4.188 4.232 -0.044 RESID 127 (V): CA 60.810 60.810 61.684 -0.874 RESID 127 (V): CB 35.611 35.611 33.121 2.490 RESID 127 (V): H 9.640 9.640 8.419 1.221 RESID 128 (S): N 119.600 119.600 122.995 -3.395 RESID 128 (S): HA 4.429 4.429 4.714 -0.285 RESID 128 (S): C 175.780 175.780 176.287 -0.507 RESID 128 (S): CA 58.180 58.180 57.548 0.631 RESID 128 (S): CB 63.260 63.260 63.788 -0.528 RESID 128 (S): H 8.630 8.630 8.811 -0.181 RESID 129 (V): N 129.140 129.140 129.604 -0.464 RESID 129 (V): HA 3.586 3.586 3.540 0.046 RESID 129 (V): CA 66.390 66.390 66.314 0.076 RESID 129 (V): CB 31.770 31.770 31.581 0.189 RESID 129 (V): H 8.800 8.800 9.394 -0.594 RESID 130 (K): C 178.830 178.830 179.113 -0.283 RESID 131 (L): N 122.480 122.480 120.411 2.069 RESID 131 (L): HA 3.959 3.959 4.188 -0.229 RESID 131 (L): C 180.140 180.140 178.217 1.923 RESID 131 (L): CA 58.060 58.060 57.648 0.412 RESID 131 (L): CB 41.520 41.520 41.825 -0.305 RESID 131 (L): H 7.470 7.470 7.696 -0.226 RESID 132 (L): N 118.680 118.680 118.789 -0.109 RESID 132 (L): HA 3.954 3.954 3.957 -0.003 RESID 132 (L): C 177.580 177.580 179.534 -1.954 RESID 132 (L): CA 58.096 58.096 58.037 0.059 RESID 132 (L): CB 41.628 41.628 41.229 0.399 RESID 132 (L): H 7.470 7.470 7.580 -0.110 RESID 133 (T): N 112.120 112.120 111.364 0.756 RESID 133 (T): HA 3.938 3.938 3.977 -0.039 RESID 133 (T): C 172.470 172.470 174.891 -2.421 RESID 133 (T): CA 65.560 65.560 65.626 -0.066 RESID 133 (T): CB 69.490 69.490 68.681 0.809 RESID 133 (T): H 7.520 7.520 8.256 -0.736 RESID 134 (S): N 113.230 113.230 114.278 -1.048 RESID 134 (S): HA 4.401 4.401 3.689 0.712 RESID 134 (S): C 174.450 174.450 173.286 1.164 RESID 134 (S): CA 58.730 58.730 56.808 1.922 RESID 134 (S): CB 64.471 64.471 63.318 1.153 RESID 134 (S): H 7.370 7.370 7.369 0.001 RESID 135 (F): N 124.420 124.420 124.186 0.234 RESID 135 (F): HA 4.604 4.604 4.414 0.190 RESID 135 (F): CA 56.280 56.280 55.155 1.125 RESID 135 (F): CB 37.910 37.910 39.523 -1.613 RESID 135 (F): H 7.550 7.550 7.181 0.369 RESID 136 (K): HA 3.720 3.720 3.631 0.089 RESID 136 (K): C 178.200 178.200 177.352 0.848 RESID 136 (K): CA 57.315 57.315 59.315 -2.000 RESID 136 (K): CB 32.656 32.656 31.691 0.965 RESID 137 (K): N 113.900 113.900 114.779 -0.879 RESID 137 (K): HA 4.091 4.091 3.802 0.289 RESID 137 (K): C 178.280 178.280 177.631 0.649 RESID 137 (K): CA 58.790 58.790 57.699 1.091 RESID 137 (K): CB 31.770 31.770 31.754 0.016 RESID 137 (K): H 7.990 7.990 6.737 1.253 RESID 138 (V): N 118.460 118.460 117.472 0.988 RESID 138 (V): HA 3.740 3.740 3.861 -0.121 RESID 138 (V): C 177.590 177.590 178.226 -0.636 RESID 138 (V): CA 66.010 66.010 65.374 0.636 RESID 138 (V): CB 31.179 31.179 32.755 -1.575 RESID 138 (V): H 7.840 7.840 7.446 0.394 RESID 139 (K): N 119.470 119.470 119.921 -0.451 RESID 139 (K): HA 4.662 4.662 4.245 0.417 RESID 139 (K): C 177.520 177.520 178.918 -1.398 RESID 139 (K): CA 58.270 58.270 58.968 -0.698 RESID 139 (K): CB 30.588 30.588 31.351 -0.763 RESID 139 (K): H 7.800 7.800 8.356 -0.556 RESID 140 (H): N 114.770 114.770 119.644 -4.874 RESID 140 (H): HA 4.396 4.396 4.341 0.055 RESID 140 (H): C 176.060 176.060 175.937 0.123 RESID 140 (H): CA 57.034 57.034 57.664 -0.630 RESID 140 (H): CB 30.473 30.473 29.567 0.906 RESID 140 (H): H 7.220 7.220 7.819 -0.599 RESID 141 (L): N 119.310 119.310 118.001 1.309 RESID 141 (L): HA 4.237 4.237 4.219 0.018 RESID 141 (L): CA 55.790 55.790 56.558 -0.768 RESID 141 (L): CB 42.998 42.998 43.296 -0.298 RESID 141 (L): H 7.990 7.990 7.722 0.268 RESID 142 (T): N 113.150 113.150 108.325 4.825 RESID 142 (T): HA 4.414 4.414 4.571 -0.157 RESID 142 (T): C 169.770 169.770 173.220 -3.450 RESID 142 (T): CA 61.770 61.770 61.576 0.194 RESID 142 (T): CB 69.040 69.040 71.191 -2.151 RESID 142 (T): H 8.280 8.280 7.660 0.620 RESID 143 (R): N 120.030 120.030 119.586 0.444 RESID 143 (R): HA 4.627 4.627 3.395 1.232 RESID 143 (R): C 176.220 176.220 175.513 0.707 RESID 143 (R): CA 54.480 54.480 57.239 -2.759 RESID 143 (R): CB 30.588 30.588 29.641 0.947 RESID 143 (R): H 8.210 8.210 8.459 -0.249 RESID 144 (D): N 123.740 123.740 121.325 2.415 RESID 144 (D): HA 4.870 4.870 4.555 0.315 RESID 144 (D): C 176.740 176.740 176.397 0.343 RESID 144 (D): CA 52.680 52.680 53.449 -0.769 RESID 144 (D): CB 43.589 43.589 39.014 4.575 RESID 144 (D): H 8.510 8.510 8.100 0.410 RESID 145 (W): N 127.670 127.670 121.427 6.243 RESID 145 (W): HA 4.524 4.524 4.536 -0.012 RESID 145 (W): C 176.500 176.500 178.685 -2.185 RESID 145 (W): CA 56.133 56.133 58.051 -1.918 RESID 145 (W): CB 27.633 27.633 28.285 -0.652 RESID 145 (W): H 8.880 8.880 7.811 1.069 RESID 146 (R): N 121.190 121.190 118.221 2.969 RESID 146 (R): HA 4.724 4.724 3.675 1.049 RESID 146 (R): C 180.660 180.660 176.776 3.884 RESID 146 (R): CA 58.630 58.630 58.824 -0.194 RESID 146 (R): CB 27.929 27.929 27.745 0.184 RESID 146 (R): H 7.640 7.640 8.087 -0.447 RESID 147 (T): N 120.360 120.360 109.193 11.167 RESID 147 (T): HA 4.694 4.694 4.390 0.304 RESID 147 (T): C 175.110 175.110 176.010 -0.900 RESID 147 (T): CA 67.658 67.658 65.111 2.547 RESID 147 (T): CB 70.314 70.314 68.519 1.795 RESID 147 (T): H 7.790 7.790 7.806 -0.016 RESID 148 (T): N 118.990 118.990 118.941 0.049 RESID 148 (T): HA 4.175 4.175 4.048 0.127 RESID 148 (T): C 175.730 175.730 176.112 -0.382 RESID 148 (T): CA 66.910 66.910 67.148 -0.238 RESID 148 (T): CB 68.474 68.474 68.631 -0.157 RESID 148 (T): H 7.520 7.520 8.208 -0.688 RESID 149 (A): N 120.840 120.840 124.047 -3.207 RESID 149 (A): HA 3.836 3.836 4.209 -0.373 RESID 149 (A): C 178.510 178.510 179.512 -1.002 RESID 149 (A): CA 55.971 55.971 54.826 1.145 RESID 149 (A): CB 18.474 18.474 18.563 -0.089 RESID 149 (A): H 8.750 8.750 7.305 1.445 RESID 150 (H): N 115.430 115.430 118.409 -2.979 RESID 150 (H): HA 3.972 3.972 4.430 -0.458 RESID 150 (H): C 177.730 177.730 177.764 -0.034 RESID 150 (H): CA 60.221 60.221 59.672 0.548 RESID 150 (H): CB 31.535 31.535 30.176 1.359 RESID 150 (H): H 7.800 7.800 7.896 -0.096 RESID 151 (A): N 117.280 117.280 122.620 -5.340 RESID 151 (A): HA 4.148 4.148 4.359 -0.211 RESID 151 (A): C 178.660 178.660 179.835 -1.175 RESID 151 (A): CA 54.990 54.990 55.364 -0.374 RESID 151 (A): CB 19.849 19.849 18.441 1.408 RESID 151 (A): H 8.160 8.160 9.019 -0.859 RESID 152 (L): N 112.510 112.510 118.677 -6.167 RESID 152 (L): HA 3.840 3.840 4.112 -0.272 RESID 152 (L): C 178.260 178.260 178.978 -0.718 RESID 152 (L): CA 56.750 56.750 57.138 -0.388 RESID 152 (L): CB 41.225 41.225 41.222 0.003 RESID 152 (L): H 7.830 7.830 7.726 0.104 RESID 153 (K): N 120.530 120.530 119.808 0.722 RESID 153 (K): HA 3.715 3.715 3.613 0.102 RESID 153 (K): C 177.240 177.240 176.984 0.256 RESID 153 (K): CA 59.120 59.120 58.684 0.436 RESID 153 (K): CB 31.179 31.179 31.920 -0.741 RESID 153 (K): H 7.500 7.500 7.548 -0.048 RESID 154 (Y): N 115.650 115.650 115.546 0.104 RESID 154 (Y): HA 4.223 4.223 4.666 -0.443 RESID 154 (Y): C 176.010 176.010 174.929 1.081 RESID 154 (Y): CA 58.096 58.096 56.946 1.150 RESID 154 (Y): CB 36.848 36.848 38.702 -1.854 RESID 154 (Y): H 8.020 8.020 7.353 0.667 RESID 155 (S): N 113.770 113.770 117.022 -3.252 RESID 155 (S): HA 4.515 4.515 4.692 -0.177 RESID 155 (S): C 175.610 175.610 174.063 1.547 RESID 155 (S): CA 57.450 57.450 57.889 -0.439 RESID 155 (S): CB 64.370 64.370 64.226 0.144 RESID 155 (S): H 7.110 7.110 8.385 -1.275 RESID 156 (V): N 121.740 121.740 126.626 -4.886 RESID 156 (V): HA 4.447 4.447 3.990 0.457 RESID 156 (V): C 177.090 177.090 176.271 0.819 RESID 156 (V): CA 57.340 57.340 63.120 -5.780 RESID 156 (V): CB 31.770 31.770 32.110 -0.340 RESID 156 (V): H 9.150 9.150 8.837 0.313 RESID 157 (V): N 117.050 117.050 119.884 -2.834 RESID 157 (V): HA 4.173 4.173 3.875 0.298 RESID 157 (V): C 174.660 174.660 175.879 -1.219 RESID 157 (V): CA 62.346 62.346 64.484 -2.138 RESID 157 (V): CB 33.129 33.129 31.889 1.240 RESID 157 (V): H 7.500 7.500 7.939 -0.439 RESID 158 (L): N 120.750 120.750 116.543 4.207 RESID 158 (L): HA 4.979 4.979 4.525 0.454 RESID 158 (L): C 175.570 175.570 175.590 -0.020 RESID 158 (L): CA 52.550 52.550 52.445 0.105 RESID 158 (L): CB 42.691 42.691 43.632 -0.940 RESID 158 (L): H 7.570 7.570 7.224 0.346 RESID 159 (E): N 119.030 119.030 122.321 -3.291 RESID 159 (E): HA 4.644 4.644 4.527 0.117 RESID 159 (E): CA 53.846 53.846 54.792 -0.946 RESID 159 (E): CB 33.838 33.838 30.046 3.792 RESID 159 (E): H 8.990 8.990 8.426 0.564 RESID 160 (L): N 125.630 125.630 126.956 -1.326 RESID 160 (L): HA 5.129 5.129 4.589 0.540 RESID 160 (L): C 178.400 178.400 176.898 1.502 RESID 160 (L): CA 53.846 53.846 54.339 -0.493 RESID 160 (L): CB 45.362 45.362 43.377 1.986 RESID 160 (L): H 8.510 8.510 8.269 0.241 RESID 161 (N): N 120.300 120.300 119.849 0.451 RESID 161 (N): HA 4.538 4.538 4.680 -0.142 RESID 161 (N): C 176.730 176.730 176.659 0.071 RESID 161 (N): CA 51.722 51.722 53.267 -1.545 RESID 161 (N): CB 37.088 37.088 41.065 -3.977 RESID 161 (N): H 8.410 8.410 7.699 0.711 RESID 162 (E): N 117.630 117.630 120.261 -2.631 RESID 162 (E): HA 3.939 3.939 4.014 -0.075 RESID 162 (E): C 176.930 176.930 177.083 -0.153 RESID 162 (E): CA 60.290 60.290 59.155 1.135 RESID 162 (E): CB 29.111 29.111 29.171 -0.060 RESID 162 (E): H 8.790 8.790 8.954 -0.164 RESID 163 (D): N 114.240 114.240 117.911 -3.671 RESID 163 (D): HA 4.424 4.424 4.569 -0.145 RESID 163 (D): C 175.510 175.510 175.500 0.010 RESID 163 (D): CA 52.253 52.253 53.226 -0.973 RESID 163 (D): CB 40.043 40.043 40.459 -0.416 RESID 163 (D): H 7.100 7.100 7.771 -0.671 RESID 164 (H): N 111.800 111.800 114.842 -3.042 RESID 164 (H): HA 4.072 4.072 4.200 -0.128 RESID 164 (H): C 172.300 172.300 174.630 -2.330 RESID 164 (H): CA 56.503 56.503 56.782 -0.279 RESID 164 (H): CB 27.286 27.286 27.208 0.078 RESID 164 (H): H 7.590 7.590 8.309 -0.719 RESID 165 (R): N 112.090 112.090 113.073 -0.983 RESID 165 (R): HA 4.283 4.283 4.334 -0.051 RESID 165 (R): C 176.390 176.390 176.191 0.199 RESID 165 (R): CA 57.010 57.010 57.388 -0.378 RESID 165 (R): CB 31.474 31.474 31.153 0.321 RESID 165 (R): H 8.140 8.140 7.859 0.281 RESID 166 (K): N 119.650 119.650 117.654 1.996 RESID 166 (K): HA 5.097 5.097 5.338 -0.241 RESID 166 (K): C 172.600 172.600 175.109 -2.509 RESID 166 (K): CA 54.460 54.460 54.303 0.157 RESID 166 (K): CB 37.088 37.088 37.182 -0.094 RESID 166 (K): H 8.260 8.260 7.595 0.665 RESID 167 (V): N 118.850 118.850 120.495 -1.645 RESID 167 (V): HA 5.393 5.393 4.538 0.855 RESID 167 (V): C 171.490 171.490 173.744 -2.254 RESID 167 (V): CA 58.470 58.470 61.742 -3.272 RESID 167 (V): CB 35.785 35.785 33.037 2.748 RESID 167 (V): H 9.300 9.300 9.003 0.297 RESID 168 (R): N 123.130 123.130 125.755 -2.625 RESID 168 (R): HA 4.922 4.922 4.950 -0.028 RESID 168 (R): C 174.150 174.150 174.265 -0.115 RESID 168 (R): CA 52.910 52.910 53.443 -0.533 RESID 168 (R): CB 34.134 34.134 34.654 -0.520 RESID 168 (R): H 8.800 8.800 9.020 -0.220 RESID 169 (R): N 121.510 121.510 119.713 1.797 RESID 169 (R): HA 4.429 4.429 4.326 0.103 RESID 169 (R): C 177.450 177.450 176.347 1.103 RESID 169 (R): CA 55.750 55.750 53.898 1.851 RESID 169 (R): CB 31.770 31.770 30.830 0.940 RESID 169 (R): H 9.140 9.140 8.618 0.522 RESID 170 (T): N 115.680 115.680 115.990 -0.310 RESID 170 (T): HA 3.886 3.886 4.000 -0.114 RESID 170 (T): CA 64.300 64.300 64.634 -0.334 RESID 170 (T): CB 68.590 68.590 69.276 -0.686 RESID 170 (T): H 8.090 8.090 8.365 -0.275 RESID 171 (T): N 115.790 115.790 114.191 1.599 RESID 171 (T): HA 4.412 4.412 4.474 -0.062 RESID 171 (T): CA 58.920 58.920 59.356 -0.436 RESID 171 (T): CB 68.720 68.720 68.573 0.147 RESID 171 (T): H 7.640 7.640 7.348 0.292 RESID 172 (P): HA 4.217 4.217 4.282 -0.065 RESID 172 (P): CA 59.974 59.974 62.794 -2.820 RESID 172 (P): CB 32.065 32.065 32.293 -0.228 RESID 173 (V): N 126.160 126.160 118.766 7.394 RESID 173 (V): HA 4.241 4.241 4.460 -0.219 RESID 173 (V): CA 60.060 60.060 58.192 1.868 RESID 173 (V): CB 32.065 32.065 31.299 0.766 RESID 173 (V): H 8.650 8.650 8.231 0.419 RESID 174 (P): HA 4.122 4.122 4.271 -0.149 RESID 174 (P): CA 59.383 59.383 63.127 -3.744 RESID 174 (P): CB 31.770 31.770 31.951 -0.181 RESID 175 (L): N 117.660 117.660 116.916 0.744 RESID 175 (L): HA 3.964 3.964 4.442 -0.478 RESID 175 (L): C 177.820 177.820 176.059 1.761 RESID 175 (L): CA 54.930 54.930 54.943 -0.013 RESID 175 (L): CB 41.520 41.520 42.492 -0.972 RESID 175 (L): H 7.690 7.690 7.777 -0.087 RESID 176 (F): N 126.420 126.420 113.620 12.800 RESID 176 (F): HA 4.830 4.830 5.020 -0.190 RESID 176 (F): CA 56.870 56.870 54.189 2.681 RESID 176 (F): CB 38.270 38.270 38.410 -0.140 RESID 176 (F): H 9.010 9.010 6.865 2.145 RESID 177 (P): HA 4.278 4.278 4.360 -0.082 RESID 177 (P): C 177.740 177.740 176.867 0.873 RESID 177 (P): CA 65.002 65.002 64.028 0.974 RESID 177 (P): CB 32.067 32.067 32.552 -0.485 RESID 178 (N): N 114.410 114.410 115.885 -1.475 RESID 178 (N): HA 4.582 4.582 4.698 -0.116 RESID 178 (N): C 175.590 175.590 176.364 -0.774 RESID 178 (N): CA 53.315 53.315 53.622 -0.307 RESID 178 (N): CB 37.384 37.384 38.893 -1.509 RESID 178 (N): H 8.650 8.650 8.299 0.351 RESID 179 (E): N 129.180 129.180 119.214 9.966 RESID 179 (E): HA 4.144 4.144 4.200 -0.056 RESID 179 (E): CA 57.565 57.565 57.812 -0.247 RESID 179 (E): CB 30.883 30.883 29.706 1.177 RESID 179 (E): H 7.820 7.820 8.484 -0.664 RESID 180 (N): N 119.300 119.300 119.893 -0.593 RESID 180 (N): HA 4.670 4.670 4.843 -0.173 RESID 180 (N): C 174.630 174.630 175.068 -0.438 RESID 180 (N): CA 52.890 52.890 52.539 0.351 RESID 180 (N): CB 38.861 38.861 37.707 1.154 RESID 180 (N): H 8.330 8.330 8.194 0.136 RESID 181 (L): N 123.830 123.830 119.013 4.817 RESID 181 (L): HA 4.547 4.547 4.630 -0.083 RESID 181 (L): CA 52.980 52.980 53.145 -0.165 RESID 181 (L): CB 41.520 41.520 41.079 0.441 RESID 181 (L): H 8.140 8.140 7.410 0.730 RESID 182 (P): C 176.300 176.300 176.926 -0.626 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 6.886 ----- RESID 73 (G): 2.877 ----- 0.886 0.709 ----- 0.230 RESID 74 (G): 1.472 ----- 1.348 -0.306 ----- 0.312 RESID 75 (E): 0.112 -0.347 1.270 0.585 -0.482 0.045 RESID 76 (N): -2.629 -0.262 1.326 0.491 -2.235 0.010 RESID 77 (E): -0.363 -0.119 0.566 0.449 -0.354 -0.194 RESID 78 (R): -4.381 -0.088 0.420 -0.960 -0.390 -0.394 RESID 79 (E): 7.235 -0.166 2.889 -0.202 0.004 0.340 RESID 80 (D): 2.926 0.005 1.083 -0.134 -0.915 0.534 RESID 81 (L): -1.235 -0.009 ----- -0.962 0.383 0.100 RESID 82 (E): -1.462 -0.097 ----- 2.678 -0.992 -0.234 RESID 84 (E): 2.497 -0.044 -0.669 -0.785 ----- 0.080 RESID 85 (W): 3.718 -0.537 -1.056 2.457 -1.159 -0.054 RESID 86 (K): 0.359 -0.008 ----- -2.358 1.370 -1.009 RESID 87 (P): ----- -0.814 ----- 3.101 -1.427 ----- RESID 88 (P): ----- -0.874 -0.857 2.785 -1.077 ----- RESID 89 (D): -2.125 -0.376 -1.141 -0.659 -1.659 -0.649 RESID 90 (E): -4.358 -0.129 0.928 0.863 0.311 -0.299 RESID 91 (E): -0.598 -0.078 -0.307 -0.058 -0.170 -0.426 RESID 92 (L): 2.380 -0.120 0.205 0.830 -0.644 0.214 RESID 93 (I): -2.616 -0.212 0.380 1.020 0.269 0.760 RESID 94 (K): -1.259 -0.254 -0.570 0.022 -1.171 -0.809 RESID 95 (K): -3.498 0.025 1.391 0.273 0.809 0.328 RESID 96 (L): 0.176 -0.078 -0.642 0.223 1.102 0.393 RESID 97 (V): 0.287 -0.417 0.918 1.953 -0.253 0.725 RESID 98 (D): -0.873 -0.075 1.020 -0.256 -0.844 0.560 RESID 99 (Q): -0.555 -0.149 -0.553 -1.701 0.518 -0.427 RESID 100 (I): -0.456 -0.161 0.212 1.495 -0.422 1.261 RESID 101 (E): -0.416 -0.172 2.091 1.996 -0.949 0.972 RESID 102 (F): -1.336 -0.165 2.169 2.504 -3.273 0.144 RESID 103 (Y): -2.593 0.040 0.084 -1.684 -1.853 -0.639 RESID 104 (F): -2.399 0.759 -1.423 0.778 1.546 -0.879 RESID 105 (S): 1.933 -0.013 -0.458 0.632 0.600 0.521 RESID 106 (D): -1.928 0.166 0.488 0.984 -0.512 0.576 RESID 107 (E): -1.364 -0.414 1.347 1.211 -0.014 -0.276 RESID 108 (N): -1.446 -0.190 0.733 2.024 1.192 -0.562 RESID 109 (L): -0.451 -0.148 -2.249 0.383 -0.069 0.879 RESID 110 (E): -3.272 -1.736 -0.231 -0.445 -0.489 -0.495 RESID 111 (K): -2.942 -0.145 0.812 -0.008 1.037 -0.771 RESID 112 (D): 4.087 0.862 -1.569 -1.069 -2.133 -0.192 RESID 113 (A): 4.491 0.028 1.667 0.256 0.550 0.145 RESID 114 (F): 4.982 -0.138 1.516 2.841 1.621 0.970 RESID 115 (L): 1.638 0.257 1.691 1.187 -0.725 0.569 RESID 116 (L): 1.377 -0.275 -0.731 0.918 -1.609 1.216 RESID 117 (K): -1.008 -0.157 0.227 0.583 -0.683 -0.167 RESID 118 (H): -1.186 -0.500 ----- 2.635 0.148 -0.708 RESID 119 (V): 6.828 0.116 ----- -3.478 0.208 0.581 RESID 124 (L): -2.318 -1.158 ----- -2.244 0.318 -1.038 RESID 125 (G): 5.369 ----- ----- 1.298 ----- 0.019 RESID 126 (Y): ----- -0.299 1.596 -1.229 ----- ----- RESID 127 (V): -2.233 -0.044 ----- -0.874 2.490 1.221 RESID 128 (S): -3.395 -0.285 -0.507 0.631 -0.528 -0.181 RESID 129 (V): -0.464 0.046 ----- 0.076 0.189 -0.594 RESID 130 (K): ----- ----- -0.283 ----- ----- ----- RESID 131 (L): 2.069 -0.229 1.923 0.412 -0.305 -0.226 RESID 132 (L): -0.109 -0.003 -1.954 0.059 0.399 -0.110 RESID 133 (T): 0.756 -0.039 -2.421 -0.066 0.809 -0.736 RESID 134 (S): -1.048 0.712 1.164 1.922 1.153 0.001 RESID 135 (F): 0.234 0.190 ----- 1.125 -1.613 0.369 RESID 136 (K): ----- 0.089 0.848 -2.000 0.965 ----- RESID 137 (K): -0.879 0.289 0.649 1.091 0.016 1.253 RESID 138 (V): 0.988 -0.121 -0.636 0.636 -1.575 0.394 RESID 139 (K): -0.451 0.417 -1.398 -0.698 -0.763 -0.556 RESID 140 (H): -4.874 0.055 0.123 -0.630 0.906 -0.599 RESID 141 (L): 1.309 0.018 ----- -0.768 -0.298 0.268 RESID 142 (T): 4.825 -0.157 -3.450 0.194 -2.151 0.620 RESID 143 (R): 0.444 1.232 0.707 -2.759 0.947 -0.249 RESID 144 (D): 2.415 0.315 0.343 -0.769 4.575 0.410 RESID 145 (W): 6.243 -0.012 -2.185 -1.918 -0.652 1.069 RESID 146 (R): 2.969 1.049 3.884 -0.194 0.184 -0.447 RESID 147 (T): 11.167 0.304 -0.900 2.547 1.795 -0.016 RESID 148 (T): 0.049 0.127 -0.382 -0.238 -0.157 -0.688 RESID 149 (A): -3.207 -0.373 -1.002 1.145 -0.089 1.445 RESID 150 (H): -2.979 -0.458 -0.034 0.548 1.359 -0.096 RESID 151 (A): -5.340 -0.211 -1.175 -0.374 1.408 -0.859 RESID 152 (L): -6.167 -0.272 -0.718 -0.388 0.003 0.104 RESID 153 (K): 0.722 0.102 0.256 0.436 -0.741 -0.048 RESID 154 (Y): 0.104 -0.443 1.081 1.150 -1.854 0.667 RESID 155 (S): -3.252 -0.177 1.547 -0.439 0.144 -1.275 RESID 156 (V): -4.886 0.457 0.819 -5.780 -0.340 0.313 RESID 157 (V): -2.834 0.298 -1.219 -2.138 1.240 -0.439 RESID 158 (L): 4.207 0.454 -0.020 0.105 -0.940 0.346 RESID 159 (E): -3.291 0.117 ----- -0.946 3.792 0.564 RESID 160 (L): -1.326 0.540 1.502 -0.493 1.986 0.241 RESID 161 (N): 0.451 -0.142 0.071 -1.545 -3.977 0.711 RESID 162 (E): -2.631 -0.075 -0.153 1.135 -0.060 -0.164 RESID 163 (D): -3.671 -0.145 0.010 -0.973 -0.416 -0.671 RESID 164 (H): -3.042 -0.128 -2.330 -0.279 0.078 -0.719 RESID 165 (R): -0.983 -0.051 0.199 -0.378 0.321 0.281 RESID 166 (K): 1.996 -0.241 -2.509 0.157 -0.094 0.665 RESID 167 (V): -1.645 0.855 -2.254 -3.272 2.748 0.297 RESID 168 (R): -2.625 -0.028 -0.115 -0.533 -0.520 -0.220 RESID 169 (R): 1.797 0.103 1.103 1.851 0.940 0.522 RESID 170 (T): -0.310 -0.114 ----- -0.334 -0.686 -0.275 RESID 171 (T): 1.599 -0.062 ----- -0.436 0.147 0.292 RESID 172 (P): ----- -0.065 ----- -2.820 -0.228 ----- RESID 173 (V): 7.394 -0.219 ----- 1.868 0.766 0.419 RESID 174 (P): ----- -0.149 ----- -3.744 -0.181 ----- RESID 175 (L): 0.744 -0.478 1.761 -0.013 -0.972 -0.087 RESID 176 (F): 12.800 -0.190 ----- 2.681 -0.140 2.145 RESID 177 (P): ----- -0.082 0.873 0.974 -0.485 ----- RESID 178 (N): -1.475 -0.116 -0.774 -0.307 -1.509 0.351 RESID 179 (E): 9.966 -0.056 ----- -0.247 1.177 -0.664 RESID 180 (N): -0.593 -0.173 -0.438 0.351 1.154 0.136 RESID 181 (L): 4.817 -0.083 ----- -0.165 0.441 0.730 RESID 182 (P): ----- ----- -0.626 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.496 ppm Count: 96 Average Difference: -0.230 +/- 3.507 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 107 Average Difference: 0.074 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.313 ppm Count: 84 Average Difference: -0.097 +/- 1.317 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 104 Average Difference: -0.075 +/- 1.534 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 100 Average Difference: -0.031 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 96 Average Difference: -0.085 +/- 0.626 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.609 -0.269 RESID 71 (A): CA 54.633 54.633 51.824 2.809 RESID 71 (A): CB 18.769 18.769 19.773 -1.004 RESID 72 (S): CB 71.097 71.097 62.614 8.482 RESID 73 (G): N 111.220 111.220 111.122 0.098 RESID 73 (G): C 174.830 174.830 174.420 0.410 RESID 73 (G): CA 45.362 45.362 44.550 0.812 RESID 73 (G): H 8.490 8.490 8.326 0.164 RESID 74 (G): N 108.920 108.920 107.835 1.085 RESID 74 (G): C 174.590 174.590 174.051 0.539 RESID 74 (G): CA 44.475 44.475 44.871 -0.396 RESID 74 (G): H 8.310 8.310 7.957 0.353 RESID 75 (E): N 120.660 120.660 122.640 -1.980 RESID 75 (E): HA 4.199 4.199 3.917 0.282 RESID 75 (E): C 176.640 176.640 175.161 1.479 RESID 75 (E): CA 57.065 57.065 56.870 0.195 RESID 75 (E): CB 29.702 29.702 29.796 -0.094 RESID 75 (E): H 8.520 8.520 8.698 -0.178 RESID 76 (N): N 118.870 118.870 121.199 -2.329 RESID 76 (N): HA 4.611 4.611 4.691 -0.080 RESID 76 (N): C 175.310 175.310 175.320 -0.010 RESID 76 (N): CA 53.315 53.315 53.507 -0.192 RESID 76 (N): CB 38.441 38.441 39.562 -1.121 RESID 76 (N): H 8.510 8.510 8.500 0.010 RESID 77 (E): N 121.120 121.120 118.373 2.747 RESID 77 (E): HA 4.217 4.217 4.127 0.090 RESID 77 (E): C 176.880 176.880 175.139 1.741 RESID 77 (E): CA 56.920 56.920 57.413 -0.493 RESID 77 (E): CB 29.997 29.997 28.620 1.377 RESID 77 (E): H 8.310 8.310 8.442 -0.132 RESID 78 (R): N 121.400 121.400 115.249 6.151 RESID 78 (R): HA 4.278 4.278 4.396 -0.118 RESID 78 (R): C 176.390 176.390 174.957 1.433 RESID 78 (R): CA 56.220 56.220 56.433 -0.213 RESID 78 (R): CB 30.293 30.293 30.268 0.025 RESID 78 (R): H 8.290 8.290 7.932 0.358 RESID 79 (E): N 122.330 122.330 119.646 2.684 RESID 79 (E): HA 4.234 4.234 4.366 -0.132 RESID 79 (E): C 177.750 177.750 175.701 2.049 RESID 79 (E): CA 56.590 56.590 56.774 -0.184 RESID 79 (E): CB 30.130 30.130 30.508 -0.378 RESID 79 (E): H 8.500 8.500 8.383 0.117 RESID 80 (D): N 121.420 121.420 118.351 3.069 RESID 80 (D): HA 4.558 4.558 4.678 -0.120 RESID 80 (D): C 176.220 176.220 175.593 0.627 RESID 80 (D): CA 54.250 54.250 54.517 -0.267 RESID 80 (D): CB 40.930 40.930 41.837 -0.907 RESID 80 (D): H 8.470 8.470 7.941 0.529 RESID 81 (L): N 122.090 122.090 122.104 -0.014 RESID 81 (L): HA 4.279 4.279 4.226 0.053 RESID 81 (L): CA 55.120 55.120 56.273 -1.153 RESID 81 (L): CB 42.407 42.407 41.997 0.410 RESID 81 (L): H 8.130 8.130 7.909 0.221 RESID 82 (E): N 121.387 121.387 121.802 -0.415 RESID 82 (E): HA 4.286 4.286 4.474 -0.188 RESID 82 (E): CA 58.769 58.769 56.243 2.526 RESID 82 (E): CB 29.997 29.997 30.277 -0.280 RESID 82 (E): H 8.395 8.395 8.397 -0.002 RESID 84 (E): N 122.202 122.202 122.547 -0.345 RESID 84 (E): HA 4.233 4.233 4.503 -0.270 RESID 84 (E): C 174.970 174.970 175.623 -0.653 RESID 84 (E): CA 55.769 55.769 55.331 0.438 RESID 84 (E): H 8.441 8.441 8.520 -0.079 RESID 85 (W): N 125.675 125.675 122.752 2.923 RESID 85 (W): HA 4.199 4.199 4.515 -0.316 RESID 85 (W): C 174.920 174.920 176.219 -1.299 RESID 85 (W): CA 59.159 59.159 56.808 2.351 RESID 85 (W): CB 28.879 28.879 29.913 -1.034 RESID 85 (W): H 8.384 8.384 8.459 -0.075 RESID 86 (K): N 127.860 127.860 130.004 -2.144 RESID 86 (K): HA 4.177 4.177 4.341 -0.164 RESID 86 (K): CA 52.090 52.090 54.528 -2.438 RESID 86 (K): CB 33.543 33.543 32.586 0.957 RESID 86 (K): H 7.190 7.190 8.220 -1.030 RESID 87 (P): HA 3.192 3.192 4.297 -1.105 RESID 87 (P): CA 64.610 64.610 61.863 2.747 RESID 87 (P): CB 29.702 29.702 31.468 -1.766 RESID 88 (P): HA 3.826 3.826 4.287 -0.461 RESID 88 (P): C 174.710 174.710 175.828 -1.118 RESID 88 (P): CA 64.906 64.906 62.551 2.354 RESID 88 (P): CB 32.065 32.065 32.399 -0.334 RESID 89 (D): N 117.210 117.210 118.885 -1.675 RESID 89 (D): HA 4.417 4.417 4.759 -0.342 RESID 89 (D): C 175.760 175.760 177.154 -1.394 RESID 89 (D): CA 52.784 52.784 52.965 -0.181 RESID 89 (D): CB 41.628 41.628 43.329 -1.701 RESID 89 (D): H 7.890 7.890 8.282 -0.392 RESID 90 (E): N 117.530 117.530 122.329 -4.799 RESID 90 (E): HA 3.701 3.701 3.821 -0.120 RESID 90 (E): C 178.630 178.630 177.674 0.956 RESID 90 (E): CA 60.230 60.230 59.612 0.618 RESID 90 (E): CB 29.411 29.411 28.878 0.533 RESID 90 (E): H 8.560 8.560 8.825 -0.265 RESID 91 (E): N 119.410 119.410 120.248 -0.838 RESID 91 (E): HA 3.977 3.977 4.042 -0.065 RESID 91 (E): C 178.650 178.650 179.001 -0.351 RESID 91 (E): CA 59.159 59.159 59.070 0.089 RESID 91 (E): CB 28.847 28.847 29.098 -0.251 RESID 91 (E): H 8.210 8.210 8.598 -0.388 RESID 92 (L): N 122.690 122.690 119.960 2.730 RESID 92 (L): HA 4.141 4.141 4.235 -0.094 RESID 92 (L): C 178.980 178.980 178.680 0.300 RESID 92 (L): CA 57.565 57.565 56.952 0.613 RESID 92 (L): CB 40.930 40.930 41.681 -0.751 RESID 92 (L): H 7.900 7.900 7.782 0.118 RESID 93 (I): N 118.640 118.640 121.046 -2.406 RESID 93 (I): HA 3.440 3.440 3.623 -0.183 RESID 93 (I): C 178.500 178.500 177.982 0.518 RESID 93 (I): CA 66.770 66.770 65.646 1.124 RESID 93 (I): CB 37.910 37.910 37.485 0.425 RESID 93 (I): H 8.390 8.390 7.608 0.782 RESID 94 (K): N 117.950 117.950 119.848 -1.898 RESID 94 (K): HA 3.841 3.841 3.967 -0.126 RESID 94 (K): C 178.660 178.660 179.171 -0.511 RESID 94 (K): CA 59.540 59.540 60.040 -0.500 RESID 94 (K): CB 30.980 30.980 32.196 -1.216 RESID 94 (K): H 7.560 7.560 8.655 -1.095 RESID 95 (K): N 116.640 116.640 119.966 -3.326 RESID 95 (K): HA 4.094 4.094 4.040 0.054 RESID 95 (K): C 180.510 180.510 178.973 1.537 RESID 95 (K): CA 59.750 59.750 58.957 0.793 RESID 95 (K): CB 33.247 33.247 32.261 0.986 RESID 95 (K): H 7.660 7.660 7.434 0.226 RESID 96 (L): N 120.810 120.810 120.683 0.127 RESID 96 (L): HA 3.914 3.914 4.045 -0.131 RESID 96 (L): C 178.490 178.490 179.486 -0.996 RESID 96 (L): CA 58.590 58.590 57.966 0.624 RESID 96 (L): CB 43.293 43.293 42.230 1.063 RESID 96 (L): H 8.510 8.510 7.832 0.678 RESID 97 (V): N 119.720 119.720 119.237 0.483 RESID 97 (V): HA 3.250 3.250 3.497 -0.247 RESID 97 (V): C 177.990 177.990 176.924 1.066 RESID 97 (V): CA 68.189 68.189 66.321 1.868 RESID 97 (V): CB 31.179 31.179 31.779 -0.600 RESID 97 (V): H 8.840 8.840 8.247 0.593 RESID 98 (D): N 117.970 117.970 118.361 -0.391 RESID 98 (D): HA 4.345 4.345 4.378 -0.033 RESID 98 (D): C 179.880 179.880 178.689 1.191 RESID 98 (D): CA 57.034 57.034 57.404 -0.370 RESID 98 (D): CB 40.035 40.035 40.457 -0.422 RESID 98 (D): H 8.420 8.420 8.040 0.380 RESID 99 (Q): N 118.030 118.030 118.120 -0.090 RESID 99 (Q): HA 4.045 4.045 4.198 -0.153 RESID 99 (Q): C 177.980 177.980 178.068 -0.088 RESID 99 (Q): CA 57.600 57.600 58.327 -0.727 RESID 99 (Q): CB 29.406 29.406 28.888 0.518 RESID 99 (Q): H 7.920 7.920 7.961 -0.041 RESID 100 (I): N 119.140 119.140 120.830 -1.690 RESID 100 (I): HA 4.069 4.069 1.954 2.115 RESID 100 (I): C 178.690 178.690 177.655 1.035 RESID 100 (I): CA 65.190 65.190 62.727 2.463 RESID 100 (I): CB 36.497 36.497 36.322 0.175 RESID 100 (I): H 8.660 8.660 7.443 1.217 RESID 101 (E): N 119.410 119.410 119.464 -0.054 RESID 101 (E): HA 3.856 3.856 4.069 -0.213 RESID 101 (E): C 180.210 180.210 177.823 2.387 RESID 101 (E): CA 61.400 61.400 59.471 1.929 RESID 101 (E): CB 28.224 28.224 29.671 -1.447 RESID 101 (E): H 9.220 9.220 7.749 1.471 RESID 102 (F): N 118.190 118.190 116.763 1.427 RESID 102 (F): HA 4.247 4.247 4.394 -0.147 RESID 102 (F): C 179.540 179.540 177.924 1.616 RESID 102 (F): CA 62.346 62.346 60.456 1.890 RESID 102 (F): CB 37.379 37.379 40.559 -3.180 RESID 102 (F): H 7.720 7.720 7.433 0.287 RESID 103 (Y): N 120.220 120.220 119.366 0.854 RESID 103 (Y): HA 4.248 4.248 4.340 -0.092 RESID 103 (Y): C 176.620 176.620 175.812 0.808 RESID 103 (Y): CA 59.159 59.159 56.563 2.596 RESID 103 (Y): CB 36.316 36.316 36.830 -0.514 RESID 103 (Y): H 7.860 7.860 8.594 -0.734 RESID 104 (F): N 112.310 112.310 119.423 -7.113 RESID 104 (F): HA 4.257 4.257 4.592 -0.335 RESID 104 (F): C 173.850 173.850 174.754 -0.904 RESID 104 (F): CA 59.500 59.500 57.352 2.147 RESID 104 (F): CB 40.339 40.339 39.885 0.454 RESID 104 (F): H 7.530 7.530 8.399 -0.869 RESID 105 (S): N 117.570 117.570 116.974 0.596 RESID 105 (S): HA 4.299 4.299 4.132 0.167 RESID 105 (S): C 174.770 174.770 174.788 -0.018 RESID 105 (S): CA 58.720 58.720 59.204 -0.484 RESID 105 (S): CB 64.680 64.680 64.480 0.200 RESID 105 (S): H 7.700 7.700 7.214 0.486 RESID 106 (D): N 123.930 123.930 123.389 0.541 RESID 106 (D): HA 4.355 4.355 4.088 0.267 RESID 106 (D): C 178.370 178.370 177.753 0.617 RESID 106 (D): CA 58.530 58.530 57.447 1.083 RESID 106 (D): CB 39.504 39.504 40.168 -0.664 RESID 106 (D): H 9.350 9.350 8.662 0.688 RESID 107 (E): N 117.090 117.090 117.489 -0.399 RESID 107 (E): HA 3.875 3.875 4.262 -0.387 RESID 107 (E): C 178.540 178.540 177.774 0.766 RESID 107 (E): CA 59.159 59.159 58.140 1.019 RESID 107 (E): CB 28.879 28.879 29.041 -0.162 RESID 107 (E): H 8.510 8.510 8.590 -0.080 RESID 108 (N): N 114.920 114.920 116.883 -1.963 RESID 108 (N): HA 4.395 4.395 4.627 -0.232 RESID 108 (N): C 177.350 177.350 176.897 0.453 RESID 108 (N): CA 56.503 56.503 55.008 1.495 RESID 108 (N): CB 40.035 40.035 39.224 0.811 RESID 108 (N): H 7.370 7.370 7.934 -0.564 RESID 109 (L): N 119.790 119.790 121.221 -1.431 RESID 109 (L): HA 3.832 3.832 4.082 -0.250 RESID 109 (L): C 176.640 176.640 179.184 -2.544 RESID 109 (L): CA 58.380 58.380 58.256 0.124 RESID 109 (L): CB 41.816 41.816 41.562 0.254 RESID 109 (L): H 8.810 8.810 8.171 0.639 RESID 110 (E): N 114.190 114.190 117.559 -3.369 RESID 110 (E): HA 2.753 2.753 4.491 -1.738 RESID 110 (E): C 177.170 177.170 177.569 -0.399 RESID 110 (E): CA 58.610 58.610 58.922 -0.312 RESID 110 (E): CB 28.879 28.879 29.492 -0.613 RESID 110 (E): H 7.260 7.260 7.701 -0.441 RESID 111 (K): N 114.020 114.020 115.669 -1.649 RESID 111 (K): HA 4.369 4.369 4.554 -0.185 RESID 111 (K): C 176.160 176.160 175.550 0.610 RESID 111 (K): CA 55.440 55.440 56.176 -0.736 RESID 111 (K): CB 33.838 33.838 33.319 0.519 RESID 111 (K): H 6.950 6.950 7.833 -0.883 RESID 112 (D): N 123.600 123.600 120.710 2.890 RESID 112 (D): HA 4.424 4.424 4.474 -0.050 RESID 112 (D): C 173.950 173.950 174.882 -0.932 RESID 112 (D): CA 52.800 52.800 52.185 0.615 RESID 112 (D): CB 40.035 40.035 40.508 -0.473 RESID 112 (D): H 7.850 7.850 7.814 0.036 RESID 113 (A): N 126.190 126.190 125.579 0.611 RESID 113 (A): HA 4.013 4.013 4.010 0.003 RESID 113 (A): C 180.040 180.040 178.391 1.649 RESID 113 (A): CA 54.909 54.909 54.582 0.327 RESID 113 (A): CB 18.769 18.769 19.034 -0.265 RESID 113 (A): H 7.930 7.930 7.955 -0.025 RESID 114 (F): N 117.990 117.990 114.979 3.011 RESID 114 (F): HA 4.206 4.206 4.269 -0.063 RESID 114 (F): C 177.330 177.330 175.964 1.366 RESID 114 (F): CA 61.230 61.230 59.534 1.696 RESID 114 (F): CB 38.972 38.972 37.733 1.239 RESID 114 (F): H 8.270 8.270 7.811 0.459 RESID 115 (L): N 120.710 120.710 119.321 1.389 RESID 115 (L): HA 3.932 3.932 3.901 0.031 RESID 115 (L): C 179.100 179.100 177.406 1.694 RESID 115 (L): CA 57.370 57.370 56.222 1.148 RESID 115 (L): CB 41.816 41.816 42.006 -0.190 RESID 115 (L): H 7.910 7.910 7.063 0.847 RESID 116 (L): N 119.340 119.340 118.923 0.417 RESID 116 (L): HA 3.886 3.886 4.254 -0.368 RESID 116 (L): C 178.210 178.210 179.289 -1.079 RESID 116 (L): CA 58.120 58.120 56.472 1.648 RESID 116 (L): CB 40.930 40.930 41.550 -0.620 RESID 116 (L): H 8.560 8.560 7.239 1.321 RESID 117 (K): N 116.530 116.530 120.201 -3.671 RESID 117 (K): HA 3.849 3.849 3.915 -0.066 RESID 117 (K): C 179.500 179.500 179.113 0.387 RESID 117 (K): CA 59.620 59.620 59.317 0.303 RESID 117 (K): CB 31.474 31.474 31.884 -0.410 RESID 117 (K): H 7.700 7.700 7.820 -0.120 RESID 118 (H): N 117.150 117.150 119.053 -1.903 RESID 118 (H): HA 3.943 3.943 4.289 -0.346 RESID 118 (H): CA 61.283 61.283 58.699 2.584 RESID 118 (H): CB 30.473 30.473 29.977 0.496 RESID 118 (H): H 7.120 7.120 7.743 -0.623 RESID 119 (V): N 120.888 120.888 114.146 6.742 RESID 119 (V): HA 3.888 3.888 3.560 0.328 RESID 119 (V): CA 61.451 61.451 65.612 -4.161 RESID 119 (V): CB 32.065 32.065 31.650 0.415 RESID 119 (V): H 8.005 8.005 8.421 -0.416 RESID 124 (L): N 118.519 118.519 120.399 -1.880 RESID 124 (L): HA 3.095 3.095 4.691 -1.596 RESID 124 (L): CA 54.065 54.065 55.902 -1.837 RESID 124 (L): CB 42.407 42.407 42.828 -0.421 RESID 124 (L): H 7.413 7.413 8.055 -0.642 RESID 125 (G): N 108.897 108.897 106.294 2.603 RESID 125 (G): CA 45.953 45.953 45.205 0.748 RESID 125 (G): H 8.100 8.100 7.896 0.204 RESID 126 (Y): HA 4.464 4.464 4.761 -0.297 RESID 126 (Y): C 176.920 176.920 174.068 2.852 RESID 126 (Y): CA 56.428 56.428 54.375 2.053 RESID 127 (V): N 120.600 120.600 119.379 1.221 RESID 127 (V): HA 4.188 4.188 4.380 -0.192 RESID 127 (V): CA 60.810 60.810 61.059 -0.249 RESID 127 (V): CB 35.611 35.611 32.456 3.155 RESID 127 (V): H 9.640 9.640 8.562 1.078 RESID 128 (S): N 119.600 119.600 121.594 -1.994 RESID 128 (S): HA 4.429 4.429 4.527 -0.098 RESID 128 (S): C 175.780 175.780 175.555 0.225 RESID 128 (S): CA 58.180 58.180 57.634 0.546 RESID 128 (S): CB 63.260 63.260 63.770 -0.510 RESID 128 (S): H 8.630 8.630 8.908 -0.278 RESID 129 (V): N 129.140 129.140 129.090 0.050 RESID 129 (V): HA 3.586 3.586 3.840 -0.254 RESID 129 (V): CA 66.390 66.390 63.784 2.606 RESID 129 (V): CB 31.770 31.770 31.864 -0.094 RESID 129 (V): H 8.800 8.800 8.990 -0.190 RESID 130 (K): C 178.830 178.830 179.073 -0.243 RESID 131 (L): N 122.480 122.480 121.079 1.401 RESID 131 (L): HA 3.959 3.959 4.236 -0.277 RESID 131 (L): C 180.140 180.140 178.506 1.634 RESID 131 (L): CA 58.060 58.060 57.464 0.596 RESID 131 (L): CB 41.520 41.520 41.932 -0.412 RESID 131 (L): H 7.470 7.470 7.417 0.053 RESID 132 (L): N 118.680 118.680 119.297 -0.617 RESID 132 (L): HA 3.954 3.954 4.077 -0.123 RESID 132 (L): C 177.580 177.580 178.998 -1.418 RESID 132 (L): CA 58.096 58.096 57.383 0.714 RESID 132 (L): CB 41.628 41.628 40.738 0.890 RESID 132 (L): H 7.470 7.470 7.716 -0.246 RESID 133 (T): N 112.120 112.120 111.611 0.509 RESID 133 (T): HA 3.938 3.938 3.777 0.161 RESID 133 (T): C 172.470 172.470 174.780 -2.310 RESID 133 (T): CA 65.560 65.560 65.352 0.208 RESID 133 (T): CB 69.490 69.490 68.139 1.351 RESID 133 (T): H 7.520 7.520 7.613 -0.093 RESID 134 (S): N 113.230 113.230 115.445 -2.215 RESID 134 (S): HA 4.401 4.401 3.664 0.737 RESID 134 (S): C 174.450 174.450 174.185 0.265 RESID 134 (S): CA 58.730 58.730 57.868 0.862 RESID 134 (S): CB 64.471 64.471 62.816 1.655 RESID 134 (S): H 7.370 7.370 7.035 0.335 RESID 135 (F): N 124.420 124.420 124.924 -0.504 RESID 135 (F): HA 4.604 4.604 4.349 0.255 RESID 135 (F): CA 56.280 56.280 56.531 -0.251 RESID 135 (F): CB 37.910 37.910 39.518 -1.608 RESID 135 (F): H 7.550 7.550 7.080 0.470 RESID 136 (K): HA 3.720 3.720 3.706 0.014 RESID 136 (K): C 178.200 178.200 177.467 0.733 RESID 136 (K): CA 57.315 57.315 59.990 -2.675 RESID 136 (K): CB 32.656 32.656 32.258 0.398 RESID 137 (K): N 113.900 113.900 115.197 -1.297 RESID 137 (K): HA 4.091 4.091 3.989 0.102 RESID 137 (K): C 178.280 178.280 177.740 0.540 RESID 137 (K): CA 58.790 58.790 58.137 0.653 RESID 137 (K): CB 31.770 31.770 31.474 0.296 RESID 137 (K): H 7.990 7.990 6.723 1.267 RESID 138 (V): N 118.460 118.460 119.402 -0.942 RESID 138 (V): HA 3.740 3.740 3.966 -0.226 RESID 138 (V): C 177.590 177.590 177.500 0.090 RESID 138 (V): CA 66.010 66.010 65.484 0.526 RESID 138 (V): CB 31.179 31.179 32.656 -1.477 RESID 138 (V): H 7.840 7.840 7.847 -0.007 RESID 139 (K): N 119.470 119.470 119.153 0.317 RESID 139 (K): HA 4.662 4.662 4.515 0.147 RESID 139 (K): C 177.520 177.520 177.228 0.292 RESID 139 (K): CA 58.270 58.270 58.846 -0.576 RESID 139 (K): CB 30.588 30.588 31.763 -1.175 RESID 139 (K): H 7.800 7.800 8.432 -0.632 RESID 140 (H): N 114.770 114.770 118.061 -3.291 RESID 140 (H): HA 4.396 4.396 4.474 -0.078 RESID 140 (H): C 176.060 176.060 175.513 0.547 RESID 140 (H): CA 57.034 57.034 56.698 0.336 RESID 140 (H): CB 30.473 30.473 29.394 1.079 RESID 140 (H): H 7.220 7.220 8.084 -0.864 RESID 141 (L): N 119.310 119.310 119.482 -0.172 RESID 141 (L): HA 4.237 4.237 4.407 -0.170 RESID 141 (L): CA 55.790 55.790 56.454 -0.664 RESID 141 (L): CB 42.998 42.998 43.095 -0.097 RESID 141 (L): H 7.990 7.990 8.332 -0.342 RESID 142 (T): N 113.150 113.150 110.974 2.176 RESID 142 (T): HA 4.414 4.414 4.535 -0.121 RESID 142 (T): C 169.770 169.770 173.438 -3.668 RESID 142 (T): CA 61.770 61.770 60.159 1.611 RESID 142 (T): CB 69.040 69.040 70.447 -1.407 RESID 142 (T): H 8.280 8.280 7.983 0.297 RESID 143 (R): N 120.030 120.030 120.498 -0.468 RESID 143 (R): HA 4.627 4.627 4.199 0.428 RESID 143 (R): C 176.220 176.220 175.228 0.992 RESID 143 (R): CA 54.480 54.480 55.698 -1.218 RESID 143 (R): CB 30.588 30.588 30.510 0.078 RESID 143 (R): H 8.210 8.210 8.452 -0.242 RESID 144 (D): N 123.740 123.740 121.648 2.092 RESID 144 (D): HA 4.870 4.870 4.937 -0.067 RESID 144 (D): C 176.740 176.740 176.063 0.677 RESID 144 (D): CA 52.680 52.680 52.885 -0.204 RESID 144 (D): CB 43.589 43.589 40.324 3.265 RESID 144 (D): H 8.510 8.510 7.857 0.653 RESID 145 (W): N 127.670 127.670 121.736 5.934 RESID 145 (W): HA 4.524 4.524 4.518 0.006 RESID 145 (W): C 176.500 176.500 177.731 -1.231 RESID 145 (W): CA 56.133 56.133 59.941 -3.808 RESID 145 (W): CB 27.633 27.633 28.919 -1.286 RESID 145 (W): H 8.880 8.880 8.378 0.502 RESID 146 (R): N 121.190 121.190 118.771 2.419 RESID 146 (R): HA 4.724 4.724 4.255 0.469 RESID 146 (R): C 180.660 180.660 179.120 1.540 RESID 146 (R): CA 58.630 58.630 59.956 -1.326 RESID 146 (R): CB 27.929 27.929 29.141 -1.212 RESID 146 (R): H 7.640 7.640 8.245 -0.605 RESID 147 (T): N 120.360 120.360 113.952 6.408 RESID 147 (T): HA 4.694 4.694 4.303 0.391 RESID 147 (T): C 175.110 175.110 176.205 -1.095 RESID 147 (T): CA 67.658 67.658 65.984 1.674 RESID 147 (T): CB 70.314 70.314 67.798 2.516 RESID 147 (T): H 7.790 7.790 8.745 -0.955 RESID 148 (T): N 118.990 118.990 118.007 0.983 RESID 148 (T): HA 4.175 4.175 4.117 0.058 RESID 148 (T): C 175.730 175.730 176.285 -0.555 RESID 148 (T): CA 66.910 66.910 67.296 -0.386 RESID 148 (T): CB 68.474 68.474 68.752 -0.278 RESID 148 (T): H 7.520 7.520 8.309 -0.789 RESID 149 (A): N 120.840 120.840 124.337 -3.497 RESID 149 (A): HA 3.836 3.836 4.179 -0.343 RESID 149 (A): C 178.510 178.510 179.020 -0.510 RESID 149 (A): CA 55.971 55.971 55.120 0.851 RESID 149 (A): CB 18.474 18.474 18.467 0.007 RESID 149 (A): H 8.750 8.750 8.465 0.285 RESID 150 (H): N 115.430 115.430 118.973 -3.543 RESID 150 (H): HA 3.972 3.972 4.232 -0.260 RESID 150 (H): C 177.730 177.730 177.699 0.031 RESID 150 (H): CA 60.221 60.221 59.885 0.336 RESID 150 (H): CB 31.535 31.535 30.417 1.118 RESID 150 (H): H 7.800 7.800 8.037 -0.237 RESID 151 (A): N 117.280 117.280 121.809 -4.529 RESID 151 (A): HA 4.148 4.148 4.304 -0.156 RESID 151 (A): C 178.660 178.660 180.285 -1.625 RESID 151 (A): CA 54.990 54.990 55.290 -0.300 RESID 151 (A): CB 19.849 19.849 18.336 1.513 RESID 151 (A): H 8.160 8.160 8.525 -0.365 RESID 152 (L): N 112.510 112.510 119.952 -7.442 RESID 152 (L): HA 3.840 3.840 4.054 -0.214 RESID 152 (L): C 178.260 178.260 179.182 -0.922 RESID 152 (L): CA 56.750 56.750 57.073 -0.323 RESID 152 (L): CB 41.225 41.225 41.186 0.039 RESID 152 (L): H 7.830 7.830 7.662 0.168 RESID 153 (K): N 120.530 120.530 119.017 1.513 RESID 153 (K): HA 3.715 3.715 4.009 -0.294 RESID 153 (K): C 177.240 177.240 178.985 -1.745 RESID 153 (K): CA 59.120 59.120 59.199 -0.079 RESID 153 (K): CB 31.179 31.179 32.006 -0.827 RESID 153 (K): H 7.500 7.500 7.884 -0.384 RESID 154 (Y): N 115.650 115.650 116.391 -0.741 RESID 154 (Y): HA 4.223 4.223 4.542 -0.319 RESID 154 (Y): C 176.010 176.010 175.363 0.647 RESID 154 (Y): CA 58.096 58.096 57.759 0.337 RESID 154 (Y): CB 36.848 36.848 38.026 -1.178 RESID 154 (Y): H 8.020 8.020 7.665 0.355 RESID 155 (S): N 113.770 113.770 116.853 -3.083 RESID 155 (S): HA 4.515 4.515 4.532 -0.017 RESID 155 (S): C 175.610 175.610 174.063 1.547 RESID 155 (S): CA 57.450 57.450 57.367 0.083 RESID 155 (S): CB 64.370 64.370 62.925 1.445 RESID 155 (S): H 7.110 7.110 8.179 -1.069 RESID 156 (V): N 121.740 121.740 127.628 -5.888 RESID 156 (V): HA 4.447 4.447 4.178 0.269 RESID 156 (V): C 177.090 177.090 176.389 0.701 RESID 156 (V): CA 57.340 57.340 61.478 -4.138 RESID 156 (V): CB 31.770 31.770 32.121 -0.351 RESID 156 (V): H 9.150 9.150 8.633 0.517 RESID 157 (V): N 117.050 117.050 120.057 -3.007 RESID 157 (V): HA 4.173 4.173 3.931 0.242 RESID 157 (V): C 174.660 174.660 176.169 -1.509 RESID 157 (V): CA 62.346 62.346 64.419 -2.073 RESID 157 (V): CB 33.129 33.129 31.980 1.149 RESID 157 (V): H 7.500 7.500 7.609 -0.109 RESID 158 (L): N 120.750 120.750 117.110 3.640 RESID 158 (L): HA 4.979 4.979 4.461 0.518 RESID 158 (L): C 175.570 175.570 175.824 -0.254 RESID 158 (L): CA 52.550 52.550 52.875 -0.325 RESID 158 (L): CB 42.691 42.691 43.171 -0.480 RESID 158 (L): H 7.570 7.570 7.402 0.168 RESID 159 (E): N 119.030 119.030 121.797 -2.767 RESID 159 (E): HA 4.644 4.644 4.434 0.210 RESID 159 (E): CA 53.846 53.846 54.873 -1.027 RESID 159 (E): CB 33.838 33.838 29.914 3.924 RESID 159 (E): H 8.990 8.990 8.145 0.845 RESID 160 (L): N 125.630 125.630 125.319 0.311 RESID 160 (L): HA 5.129 5.129 4.541 0.588 RESID 160 (L): C 178.400 178.400 176.423 1.977 RESID 160 (L): CA 53.846 53.846 53.807 0.039 RESID 160 (L): CB 45.362 45.362 43.561 1.801 RESID 160 (L): H 8.510 8.510 8.006 0.504 RESID 161 (N): N 120.300 120.300 118.052 2.248 RESID 161 (N): HA 4.538 4.538 4.467 0.071 RESID 161 (N): C 176.730 176.730 176.577 0.153 RESID 161 (N): CA 51.722 51.722 52.812 -1.090 RESID 161 (N): CB 37.088 37.088 40.240 -3.152 RESID 161 (N): H 8.410 8.410 8.325 0.085 RESID 162 (E): N 117.630 117.630 120.055 -2.425 RESID 162 (E): HA 3.939 3.939 3.952 -0.013 RESID 162 (E): C 176.930 176.930 176.660 0.270 RESID 162 (E): CA 60.290 60.290 59.443 0.847 RESID 162 (E): CB 29.111 29.111 29.148 -0.037 RESID 162 (E): H 8.790 8.790 8.794 -0.004 RESID 163 (D): N 114.240 114.240 117.916 -3.676 RESID 163 (D): HA 4.424 4.424 4.576 -0.152 RESID 163 (D): C 175.510 175.510 175.697 -0.187 RESID 163 (D): CA 52.253 52.253 53.864 -1.611 RESID 163 (D): CB 40.043 40.043 39.266 0.777 RESID 163 (D): H 7.100 7.100 8.364 -1.264 RESID 164 (H): N 111.800 111.800 115.846 -4.046 RESID 164 (H): HA 4.072 4.072 4.213 -0.141 RESID 164 (H): C 172.300 172.300 174.497 -2.197 RESID 164 (H): CA 56.503 56.503 56.860 -0.357 RESID 164 (H): CB 27.286 27.286 27.570 -0.284 RESID 164 (H): H 7.590 7.590 8.391 -0.801 RESID 165 (R): N 112.090 112.090 113.705 -1.615 RESID 165 (R): HA 4.283 4.283 4.370 -0.087 RESID 165 (R): C 176.390 176.390 176.121 0.269 RESID 165 (R): CA 57.010 57.010 55.843 1.167 RESID 165 (R): CB 31.474 31.474 30.663 0.811 RESID 165 (R): H 8.140 8.140 7.914 0.226 RESID 166 (K): N 119.650 119.650 117.761 1.889 RESID 166 (K): HA 5.097 5.097 5.169 -0.072 RESID 166 (K): C 172.600 172.600 175.497 -2.897 RESID 166 (K): CA 54.460 54.460 53.698 0.762 RESID 166 (K): CB 37.088 37.088 35.857 1.231 RESID 166 (K): H 8.260 8.260 7.341 0.919 RESID 167 (V): N 118.850 118.850 120.911 -2.061 RESID 167 (V): HA 5.393 5.393 4.503 0.890 RESID 167 (V): C 171.490 171.490 173.573 -2.083 RESID 167 (V): CA 58.470 58.470 61.453 -2.983 RESID 167 (V): CB 35.785 35.785 33.129 2.656 RESID 167 (V): H 9.300 9.300 8.920 0.380 RESID 168 (R): N 123.130 123.130 125.896 -2.766 RESID 168 (R): HA 4.922 4.922 4.728 0.194 RESID 168 (R): C 174.150 174.150 174.008 0.142 RESID 168 (R): CA 52.910 52.910 53.077 -0.167 RESID 168 (R): CB 34.134 34.134 32.901 1.234 RESID 168 (R): H 8.800 8.800 8.929 -0.129 RESID 169 (R): N 121.510 121.510 119.112 2.398 RESID 169 (R): HA 4.429 4.429 4.389 0.040 RESID 169 (R): C 177.450 177.450 175.788 1.662 RESID 169 (R): CA 55.750 55.750 55.066 0.684 RESID 169 (R): CB 31.770 31.770 30.282 1.488 RESID 169 (R): H 9.140 9.140 8.456 0.684 RESID 170 (T): N 115.680 115.680 111.458 4.222 RESID 170 (T): HA 3.886 3.886 4.422 -0.536 RESID 170 (T): CA 64.300 64.300 63.016 1.284 RESID 170 (T): CB 68.590 68.590 69.089 -0.499 RESID 170 (T): H 8.090 8.090 8.296 -0.206 RESID 171 (T): N 115.790 115.790 117.152 -1.362 RESID 171 (T): HA 4.412 4.412 4.788 -0.376 RESID 171 (T): CA 58.920 58.920 58.901 0.019 RESID 171 (T): CB 68.720 68.720 69.558 -0.838 RESID 171 (T): H 7.640 7.640 7.710 -0.070 RESID 172 (P): HA 4.217 4.217 4.741 -0.524 RESID 172 (P): CA 59.974 59.974 62.519 -2.545 RESID 172 (P): CB 32.065 32.065 32.674 -0.609 RESID 173 (V): N 126.160 126.160 117.068 9.092 RESID 173 (V): HA 4.241 4.241 4.388 -0.147 RESID 173 (V): CA 60.060 60.060 57.466 2.594 RESID 173 (V): CB 32.065 32.065 31.181 0.884 RESID 173 (V): H 8.650 8.650 7.634 1.016 RESID 174 (P): HA 4.122 4.122 4.282 -0.160 RESID 174 (P): CA 59.383 59.383 63.233 -3.850 RESID 174 (P): CB 31.770 31.770 31.755 0.015 RESID 175 (L): N 117.660 117.660 119.537 -1.877 RESID 175 (L): HA 3.964 3.964 4.634 -0.670 RESID 175 (L): C 177.820 177.820 176.045 1.775 RESID 175 (L): CA 54.930 54.930 54.701 0.229 RESID 175 (L): CB 41.520 41.520 42.378 -0.858 RESID 175 (L): H 7.690 7.690 7.898 -0.208 RESID 176 (F): N 126.420 126.420 114.540 11.880 RESID 176 (F): HA 4.830 4.830 5.004 -0.174 RESID 176 (F): CA 56.870 56.870 54.579 2.291 RESID 176 (F): CB 38.270 38.270 38.419 -0.149 RESID 176 (F): H 9.010 9.010 6.903 2.107 RESID 177 (P): HA 4.278 4.278 4.394 -0.116 RESID 177 (P): C 177.740 177.740 177.441 0.299 RESID 177 (P): CA 65.002 65.002 63.944 1.058 RESID 177 (P): CB 32.067 32.067 32.472 -0.405 RESID 178 (N): N 114.410 114.410 116.179 -1.769 RESID 178 (N): HA 4.582 4.582 4.756 -0.174 RESID 178 (N): C 175.590 175.590 176.544 -0.954 RESID 178 (N): CA 53.315 53.315 53.309 0.006 RESID 178 (N): CB 37.384 37.384 38.922 -1.538 RESID 178 (N): H 8.650 8.650 8.221 0.429 RESID 179 (E): N 129.180 129.180 119.792 9.388 RESID 179 (E): HA 4.144 4.144 4.149 -0.005 RESID 179 (E): CA 57.565 57.565 56.934 0.631 RESID 179 (E): CB 30.883 30.883 29.766 1.117 RESID 179 (E): H 7.820 7.820 8.290 -0.470 RESID 180 (N): N 119.300 119.300 116.008 3.292 RESID 180 (N): HA 4.670 4.670 4.459 0.211 RESID 180 (N): C 174.630 174.630 173.629 1.001 RESID 180 (N): CA 52.890 52.890 54.309 -1.419 RESID 180 (N): CB 38.861 38.861 38.497 0.364 RESID 180 (N): H 8.330 8.330 8.131 0.199 RESID 181 (L): N 123.830 123.830 126.045 -2.215 RESID 181 (L): HA 4.547 4.547 4.815 -0.268 RESID 181 (L): CA 52.980 52.980 53.483 -0.503 RESID 181 (L): CB 41.520 41.520 44.988 -3.468 RESID 181 (L): H 8.140 8.140 7.976 0.164 RESID 182 (P): C 176.300 176.300 176.909 -0.609 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 8.482 ----- RESID 73 (G): 0.098 ----- 0.410 0.812 ----- 0.164 RESID 74 (G): 1.085 ----- 0.539 -0.396 ----- 0.353 RESID 75 (E): -1.980 0.282 1.479 0.195 -0.094 -0.178 RESID 76 (N): -2.329 -0.080 -0.010 -0.192 -1.121 0.010 RESID 77 (E): 2.747 0.090 1.741 -0.493 1.377 -0.132 RESID 78 (R): 6.151 -0.118 1.433 -0.213 0.025 0.358 RESID 79 (E): 2.684 -0.132 2.049 -0.184 -0.378 0.117 RESID 80 (D): 3.069 -0.120 0.627 -0.267 -0.907 0.529 RESID 81 (L): -0.014 0.053 ----- -1.153 0.410 0.221 RESID 82 (E): -0.415 -0.188 ----- 2.526 -0.280 -0.002 RESID 84 (E): -0.345 -0.270 -0.653 0.438 ----- -0.079 RESID 85 (W): 2.923 -0.316 -1.299 2.351 -1.034 -0.075 RESID 86 (K): -2.144 -0.164 ----- -2.438 0.957 -1.030 RESID 87 (P): ----- -1.105 ----- 2.747 -1.766 ----- RESID 88 (P): ----- -0.461 -1.118 2.354 -0.334 ----- RESID 89 (D): -1.675 -0.342 -1.394 -0.181 -1.701 -0.392 RESID 90 (E): -4.799 -0.120 0.956 0.618 0.533 -0.265 RESID 91 (E): -0.838 -0.065 -0.351 0.089 -0.251 -0.388 RESID 92 (L): 2.730 -0.094 0.300 0.613 -0.751 0.118 RESID 93 (I): -2.406 -0.183 0.518 1.124 0.425 0.782 RESID 94 (K): -1.898 -0.126 -0.511 -0.500 -1.216 -1.095 RESID 95 (K): -3.326 0.054 1.537 0.793 0.986 0.226 RESID 96 (L): 0.127 -0.131 -0.996 0.624 1.063 0.678 RESID 97 (V): 0.483 -0.247 1.066 1.868 -0.600 0.593 RESID 98 (D): -0.391 -0.033 1.191 -0.370 -0.422 0.380 RESID 99 (Q): -0.090 -0.153 -0.088 -0.727 0.518 -0.041 RESID 100 (I): -1.690 2.115 1.035 2.463 0.175 1.217 RESID 101 (E): -0.054 -0.213 2.387 1.929 -1.447 1.471 RESID 102 (F): 1.427 -0.147 1.616 1.890 -3.180 0.287 RESID 103 (Y): 0.854 -0.092 0.808 2.596 -0.514 -0.734 RESID 104 (F): -7.113 -0.335 -0.904 2.147 0.454 -0.869 RESID 105 (S): 0.596 0.167 -0.018 -0.484 0.200 0.486 RESID 106 (D): 0.541 0.267 0.617 1.083 -0.664 0.688 RESID 107 (E): -0.399 -0.387 0.766 1.019 -0.162 -0.080 RESID 108 (N): -1.963 -0.232 0.453 1.495 0.811 -0.564 RESID 109 (L): -1.431 -0.250 -2.544 0.124 0.254 0.639 RESID 110 (E): -3.369 -1.738 -0.399 -0.312 -0.613 -0.441 RESID 111 (K): -1.649 -0.185 0.610 -0.736 0.519 -0.883 RESID 112 (D): 2.890 -0.050 -0.932 0.615 -0.473 0.036 RESID 113 (A): 0.611 0.003 1.649 0.327 -0.265 -0.025 RESID 114 (F): 3.011 -0.063 1.366 1.696 1.239 0.459 RESID 115 (L): 1.389 0.031 1.694 1.148 -0.190 0.847 RESID 116 (L): 0.417 -0.368 -1.079 1.648 -0.620 1.321 RESID 117 (K): -3.671 -0.066 0.387 0.303 -0.410 -0.120 RESID 118 (H): -1.903 -0.346 ----- 2.584 0.496 -0.623 RESID 119 (V): 6.742 0.328 ----- -4.161 0.415 -0.416 RESID 124 (L): -1.880 -1.596 ----- -1.837 -0.421 -0.642 RESID 125 (G): 2.603 ----- ----- 0.748 ----- 0.204 RESID 126 (Y): ----- -0.297 2.852 2.053 ----- ----- RESID 127 (V): 1.221 -0.192 ----- -0.249 3.155 1.078 RESID 128 (S): -1.994 -0.098 0.225 0.546 -0.510 -0.278 RESID 129 (V): 0.050 -0.254 ----- 2.606 -0.094 -0.190 RESID 130 (K): ----- ----- -0.243 ----- ----- ----- RESID 131 (L): 1.401 -0.277 1.634 0.596 -0.412 0.053 RESID 132 (L): -0.617 -0.123 -1.418 0.714 0.890 -0.246 RESID 133 (T): 0.509 0.161 -2.310 0.208 1.351 -0.093 RESID 134 (S): -2.215 0.737 0.265 0.862 1.655 0.335 RESID 135 (F): -0.504 0.255 ----- -0.251 -1.608 0.470 RESID 136 (K): ----- 0.014 0.733 -2.675 0.398 ----- RESID 137 (K): -1.297 0.102 0.540 0.653 0.296 1.267 RESID 138 (V): -0.942 -0.226 0.090 0.526 -1.477 -0.007 RESID 139 (K): 0.317 0.147 0.292 -0.576 -1.175 -0.632 RESID 140 (H): -3.291 -0.078 0.547 0.336 1.079 -0.864 RESID 141 (L): -0.172 -0.170 ----- -0.664 -0.097 -0.342 RESID 142 (T): 2.176 -0.121 -3.668 1.611 -1.407 0.297 RESID 143 (R): -0.468 0.428 0.992 -1.218 0.078 -0.242 RESID 144 (D): 2.092 -0.067 0.677 -0.204 3.265 0.653 RESID 145 (W): 5.934 0.006 -1.231 -3.808 -1.286 0.502 RESID 146 (R): 2.419 0.469 1.540 -1.326 -1.212 -0.605 RESID 147 (T): 6.408 0.391 -1.095 1.674 2.516 -0.955 RESID 148 (T): 0.983 0.058 -0.555 -0.386 -0.278 -0.789 RESID 149 (A): -3.497 -0.343 -0.510 0.851 0.007 0.285 RESID 150 (H): -3.543 -0.260 0.031 0.336 1.118 -0.237 RESID 151 (A): -4.529 -0.156 -1.625 -0.300 1.513 -0.365 RESID 152 (L): -7.442 -0.214 -0.922 -0.323 0.039 0.168 RESID 153 (K): 1.513 -0.294 -1.745 -0.079 -0.827 -0.384 RESID 154 (Y): -0.741 -0.319 0.647 0.337 -1.178 0.355 RESID 155 (S): -3.083 -0.017 1.547 0.083 1.445 -1.069 RESID 156 (V): -5.888 0.269 0.701 -4.138 -0.351 0.517 RESID 157 (V): -3.007 0.242 -1.509 -2.073 1.149 -0.109 RESID 158 (L): 3.640 0.518 -0.254 -0.325 -0.480 0.168 RESID 159 (E): -2.767 0.210 ----- -1.027 3.924 0.845 RESID 160 (L): 0.311 0.588 1.977 0.039 1.801 0.504 RESID 161 (N): 2.248 0.071 0.153 -1.090 -3.152 0.085 RESID 162 (E): -2.425 -0.013 0.270 0.847 -0.037 -0.004 RESID 163 (D): -3.676 -0.152 -0.187 -1.611 0.777 -1.264 RESID 164 (H): -4.046 -0.141 -2.197 -0.357 -0.284 -0.801 RESID 165 (R): -1.615 -0.087 0.269 1.167 0.811 0.226 RESID 166 (K): 1.889 -0.072 -2.897 0.762 1.231 0.919 RESID 167 (V): -2.061 0.890 -2.083 -2.983 2.656 0.380 RESID 168 (R): -2.766 0.194 0.142 -0.167 1.234 -0.129 RESID 169 (R): 2.398 0.040 1.662 0.684 1.488 0.684 RESID 170 (T): 4.222 -0.536 ----- 1.284 -0.499 -0.206 RESID 171 (T): -1.362 -0.376 ----- 0.019 -0.838 -0.070 RESID 172 (P): ----- -0.524 ----- -2.545 -0.609 ----- RESID 173 (V): 9.092 -0.147 ----- 2.594 0.884 1.016 RESID 174 (P): ----- -0.160 ----- -3.850 0.015 ----- RESID 175 (L): -1.877 -0.670 1.775 0.229 -0.858 -0.208 RESID 176 (F): 11.880 -0.174 ----- 2.291 -0.149 2.107 RESID 177 (P): ----- -0.116 0.299 1.058 -0.405 ----- RESID 178 (N): -1.769 -0.174 -0.954 0.006 -1.538 0.429 RESID 179 (E): 9.388 -0.005 ----- 0.631 1.117 -0.470 RESID 180 (N): 3.292 0.211 1.001 -1.419 0.364 0.199 RESID 181 (L): -2.215 -0.268 ----- -0.503 -3.468 0.164 RESID 182 (P): ----- ----- -0.609 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 96 Average Difference: 0.011 +/- 3.287 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 107 Average Difference: 0.082 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.273 ppm Count: 84 Average Difference: -0.117 +/- 1.275 ppm DATA CS_STAT_INFO CA RMS: 1.513 ppm Count: 104 Average Difference: -0.198 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 1.498 ppm Count: 100 Average Difference: -0.105 +/- 1.502 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 96 Average Difference: -0.065 +/- 0.614 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.563 -0.223 RESID 71 (A): CA 54.633 54.633 51.704 2.929 RESID 71 (A): CB 18.769 18.769 20.390 -1.621 RESID 72 (S): CB 71.097 71.097 63.807 7.290 RESID 73 (G): N 111.220 111.220 110.162 1.058 RESID 73 (G): C 174.830 174.830 174.019 0.811 RESID 73 (G): CA 45.362 45.362 44.846 0.516 RESID 73 (G): H 8.490 8.490 8.491 -0.001 RESID 74 (G): N 108.920 108.920 111.330 -2.410 RESID 74 (G): C 174.590 174.590 173.655 0.935 RESID 74 (G): CA 44.475 44.475 44.909 -0.434 RESID 74 (G): H 8.310 8.310 8.192 0.118 RESID 75 (E): N 120.660 120.660 121.031 -0.371 RESID 75 (E): HA 4.199 4.199 4.475 -0.276 RESID 75 (E): C 176.640 176.640 175.786 0.854 RESID 75 (E): CA 57.065 57.065 56.118 0.947 RESID 75 (E): CB 29.702 29.702 30.435 -0.733 RESID 75 (E): H 8.520 8.520 8.514 0.006 RESID 76 (N): N 118.870 118.870 118.440 0.430 RESID 76 (N): HA 4.611 4.611 4.706 -0.095 RESID 76 (N): C 175.310 175.310 173.693 1.617 RESID 76 (N): CA 53.315 53.315 53.362 -0.048 RESID 76 (N): CB 38.441 38.441 40.394 -1.953 RESID 76 (N): H 8.510 8.510 8.505 0.005 RESID 77 (E): N 121.120 121.120 121.692 -0.572 RESID 77 (E): HA 4.217 4.217 4.653 -0.436 RESID 77 (E): C 176.880 176.880 175.916 0.964 RESID 77 (E): CA 56.920 56.920 55.884 1.036 RESID 77 (E): CB 29.997 29.997 29.280 0.717 RESID 77 (E): H 8.310 8.310 8.835 -0.525 RESID 78 (R): N 121.400 121.400 121.753 -0.353 RESID 78 (R): HA 4.278 4.278 4.419 -0.141 RESID 78 (R): C 176.390 176.390 174.798 1.592 RESID 78 (R): CA 56.220 56.220 57.371 -1.151 RESID 78 (R): CB 30.293 30.293 30.682 -0.389 RESID 78 (R): H 8.290 8.290 8.240 0.050 RESID 79 (E): N 122.330 122.330 118.452 3.878 RESID 79 (E): HA 4.234 4.234 4.296 -0.062 RESID 79 (E): C 177.750 177.750 175.987 1.763 RESID 79 (E): CA 56.590 56.590 57.190 -0.599 RESID 79 (E): CB 30.130 30.130 30.162 -0.032 RESID 79 (E): H 8.500 8.500 8.153 0.347 RESID 80 (D): N 121.420 121.420 119.025 2.395 RESID 80 (D): HA 4.558 4.558 4.742 -0.184 RESID 80 (D): C 176.220 176.220 175.477 0.743 RESID 80 (D): CA 54.250 54.250 54.512 -0.262 RESID 80 (D): CB 40.930 40.930 42.470 -1.540 RESID 80 (D): H 8.470 8.470 8.406 0.064 RESID 81 (L): N 122.090 122.090 122.448 -0.358 RESID 81 (L): HA 4.279 4.279 4.212 0.067 RESID 81 (L): CA 55.120 55.120 55.623 -0.503 RESID 81 (L): CB 42.407 42.407 40.951 1.456 RESID 81 (L): H 8.130 8.130 8.377 -0.247 RESID 82 (E): N 121.387 121.387 123.145 -1.758 RESID 82 (E): HA 4.286 4.286 4.409 -0.123 RESID 82 (E): CA 58.769 58.769 56.178 2.591 RESID 82 (E): CB 29.997 29.997 30.529 -0.532 RESID 82 (E): H 8.395 8.395 8.776 -0.381 RESID 84 (E): N 122.202 122.202 121.343 0.859 RESID 84 (E): HA 4.233 4.233 4.527 -0.294 RESID 84 (E): C 174.970 174.970 175.571 -0.601 RESID 84 (E): CA 55.769 55.769 55.849 -0.080 RESID 84 (E): H 8.441 8.441 8.572 -0.131 RESID 85 (W): N 125.675 125.675 126.034 -0.359 RESID 85 (W): HA 4.199 4.199 4.774 -0.575 RESID 85 (W): C 174.920 174.920 175.990 -1.070 RESID 85 (W): CA 59.159 59.159 55.115 4.044 RESID 85 (W): CB 28.879 28.879 30.541 -1.662 RESID 85 (W): H 8.384 8.384 8.546 -0.162 RESID 86 (K): N 127.860 127.860 129.079 -1.219 RESID 86 (K): HA 4.177 4.177 4.440 -0.263 RESID 86 (K): CA 52.090 52.090 54.559 -2.469 RESID 86 (K): CB 33.543 33.543 32.672 0.871 RESID 86 (K): H 7.190 7.190 8.491 -1.301 RESID 87 (P): HA 3.192 3.192 4.389 -1.197 RESID 87 (P): CA 64.610 64.610 61.701 2.909 RESID 87 (P): CB 29.702 29.702 31.084 -1.382 RESID 88 (P): HA 3.826 3.826 4.366 -0.540 RESID 88 (P): C 174.710 174.710 175.454 -0.744 RESID 88 (P): CA 64.906 64.906 62.239 2.667 RESID 88 (P): CB 32.065 32.065 32.659 -0.594 RESID 89 (D): N 117.210 117.210 118.505 -1.295 RESID 89 (D): HA 4.417 4.417 4.711 -0.294 RESID 89 (D): C 175.760 175.760 176.938 -1.178 RESID 89 (D): CA 52.784 52.784 52.504 0.280 RESID 89 (D): CB 41.628 41.628 43.153 -1.525 RESID 89 (D): H 7.890 7.890 8.324 -0.434 RESID 90 (E): N 117.530 117.530 122.421 -4.891 RESID 90 (E): HA 3.701 3.701 3.835 -0.134 RESID 90 (E): C 178.630 178.630 177.748 0.882 RESID 90 (E): CA 60.230 60.230 59.471 0.759 RESID 90 (E): CB 29.411 29.411 29.044 0.367 RESID 90 (E): H 8.560 8.560 8.751 -0.191 RESID 91 (E): N 119.410 119.410 119.921 -0.511 RESID 91 (E): HA 3.977 3.977 4.032 -0.055 RESID 91 (E): C 178.650 178.650 179.004 -0.354 RESID 91 (E): CA 59.159 59.159 59.227 -0.068 RESID 91 (E): CB 28.847 28.847 29.019 -0.172 RESID 91 (E): H 8.210 8.210 8.767 -0.557 RESID 92 (L): N 122.690 122.690 119.849 2.841 RESID 92 (L): HA 4.141 4.141 4.252 -0.111 RESID 92 (L): C 178.980 178.980 178.463 0.517 RESID 92 (L): CA 57.565 57.565 56.159 1.406 RESID 92 (L): CB 40.930 40.930 41.510 -0.580 RESID 92 (L): H 7.900 7.900 7.783 0.117 RESID 93 (I): N 118.640 118.640 121.221 -2.581 RESID 93 (I): HA 3.440 3.440 3.648 -0.208 RESID 93 (I): C 178.500 178.500 178.089 0.411 RESID 93 (I): CA 66.770 66.770 65.553 1.217 RESID 93 (I): CB 37.910 37.910 37.552 0.358 RESID 93 (I): H 8.390 8.390 7.654 0.736 RESID 94 (K): N 117.950 117.950 119.921 -1.971 RESID 94 (K): HA 3.841 3.841 4.021 -0.180 RESID 94 (K): C 178.660 178.660 178.985 -0.325 RESID 94 (K): CA 59.540 59.540 59.904 -0.363 RESID 94 (K): CB 30.980 30.980 32.366 -1.386 RESID 94 (K): H 7.560 7.560 8.661 -1.101 RESID 95 (K): N 116.640 116.640 120.292 -3.652 RESID 95 (K): HA 4.094 4.094 4.044 0.050 RESID 95 (K): C 180.510 180.510 178.989 1.521 RESID 95 (K): CA 59.750 59.750 59.566 0.184 RESID 95 (K): CB 33.247 33.247 32.415 0.832 RESID 95 (K): H 7.660 7.660 7.473 0.187 RESID 96 (L): N 120.810 120.810 120.539 0.271 RESID 96 (L): HA 3.914 3.914 4.052 -0.138 RESID 96 (L): C 178.490 178.490 179.520 -1.030 RESID 96 (L): CA 58.590 58.590 58.026 0.564 RESID 96 (L): CB 43.293 43.293 42.186 1.107 RESID 96 (L): H 8.510 8.510 7.899 0.611 RESID 97 (V): N 119.720 119.720 118.955 0.765 RESID 97 (V): HA 3.250 3.250 3.722 -0.472 RESID 97 (V): C 177.990 177.990 177.265 0.725 RESID 97 (V): CA 68.189 68.189 65.940 2.249 RESID 97 (V): CB 31.179 31.179 31.317 -0.138 RESID 97 (V): H 8.840 8.840 7.920 0.920 RESID 98 (D): N 117.970 117.970 119.205 -1.235 RESID 98 (D): HA 4.345 4.345 4.440 -0.095 RESID 98 (D): C 179.880 179.880 178.721 1.159 RESID 98 (D): CA 57.034 57.034 57.199 -0.165 RESID 98 (D): CB 40.035 40.035 40.896 -0.861 RESID 98 (D): H 8.420 8.420 8.040 0.380 RESID 99 (Q): N 118.030 118.030 118.638 -0.608 RESID 99 (Q): HA 4.045 4.045 4.181 -0.136 RESID 99 (Q): C 177.980 177.980 178.861 -0.881 RESID 99 (Q): CA 57.600 57.600 58.639 -1.039 RESID 99 (Q): CB 29.406 29.406 28.732 0.674 RESID 99 (Q): H 7.920 7.920 7.952 -0.032 RESID 100 (I): N 119.140 119.140 121.012 -1.872 RESID 100 (I): HA 4.069 4.069 4.085 -0.016 RESID 100 (I): C 178.690 178.690 178.366 0.324 RESID 100 (I): CA 65.190 65.190 63.562 1.628 RESID 100 (I): CB 36.497 36.497 36.639 -0.142 RESID 100 (I): H 8.660 8.660 7.623 1.037 RESID 101 (E): N 119.410 119.410 118.980 0.430 RESID 101 (E): HA 3.856 3.856 4.017 -0.161 RESID 101 (E): C 180.210 180.210 178.193 2.017 RESID 101 (E): CA 61.400 61.400 59.309 2.091 RESID 101 (E): CB 28.224 28.224 29.365 -1.141 RESID 101 (E): H 9.220 9.220 8.085 1.135 RESID 102 (F): N 118.190 118.190 118.044 0.146 RESID 102 (F): HA 4.247 4.247 4.381 -0.134 RESID 102 (F): C 179.540 179.540 177.449 2.091 RESID 102 (F): CA 62.346 62.346 59.729 2.617 RESID 102 (F): CB 37.379 37.379 40.180 -2.801 RESID 102 (F): H 7.720 7.720 7.570 0.150 RESID 103 (Y): N 120.220 120.220 123.398 -3.178 RESID 103 (Y): HA 4.248 4.248 4.235 0.013 RESID 103 (Y): C 176.620 176.620 176.423 0.197 RESID 103 (Y): CA 59.159 59.159 60.862 -1.704 RESID 103 (Y): CB 36.316 36.316 37.891 -1.575 RESID 103 (Y): H 7.860 7.860 8.780 -0.919 RESID 104 (F): N 112.310 112.310 115.085 -2.775 RESID 104 (F): HA 4.257 4.257 3.507 0.750 RESID 104 (F): C 173.850 173.850 175.263 -1.413 RESID 104 (F): CA 59.500 59.500 58.248 1.252 RESID 104 (F): CB 40.339 40.339 38.264 2.075 RESID 104 (F): H 7.530 7.530 7.713 -0.183 RESID 105 (S): N 117.570 117.570 115.459 2.111 RESID 105 (S): HA 4.299 4.299 4.247 0.052 RESID 105 (S): C 174.770 174.770 175.412 -0.642 RESID 105 (S): CA 58.720 58.720 57.789 0.930 RESID 105 (S): CB 64.680 64.680 64.126 0.554 RESID 105 (S): H 7.700 7.700 7.261 0.439 RESID 106 (D): N 123.930 123.930 126.544 -2.614 RESID 106 (D): HA 4.355 4.355 4.161 0.194 RESID 106 (D): C 178.370 178.370 177.926 0.444 RESID 106 (D): CA 58.530 58.530 57.391 1.139 RESID 106 (D): CB 39.504 39.504 40.260 -0.756 RESID 106 (D): H 9.350 9.350 8.793 0.557 RESID 107 (E): N 117.090 117.090 118.295 -1.205 RESID 107 (E): HA 3.875 3.875 4.058 -0.183 RESID 107 (E): C 178.540 178.540 177.382 1.158 RESID 107 (E): CA 59.159 59.159 58.054 1.105 RESID 107 (E): CB 28.879 28.879 28.918 -0.038 RESID 107 (E): H 8.510 8.510 8.762 -0.252 RESID 108 (N): N 114.920 114.920 115.873 -0.953 RESID 108 (N): HA 4.395 4.395 4.587 -0.192 RESID 108 (N): C 177.350 177.350 176.624 0.726 RESID 108 (N): CA 56.503 56.503 54.326 2.177 RESID 108 (N): CB 40.035 40.035 38.824 1.211 RESID 108 (N): H 7.370 7.370 7.905 -0.535 RESID 109 (L): N 119.790 119.790 120.724 -0.934 RESID 109 (L): HA 3.832 3.832 4.040 -0.208 RESID 109 (L): C 176.640 176.640 178.689 -2.049 RESID 109 (L): CA 58.380 58.380 58.074 0.306 RESID 109 (L): CB 41.816 41.816 41.816 -0.000 RESID 109 (L): H 8.810 8.810 8.026 0.784 RESID 110 (E): N 114.190 114.190 117.968 -3.778 RESID 110 (E): HA 2.753 2.753 4.158 -1.405 RESID 110 (E): C 177.170 177.170 177.379 -0.209 RESID 110 (E): CA 58.610 58.610 59.263 -0.653 RESID 110 (E): CB 28.879 28.879 29.750 -0.871 RESID 110 (E): H 7.260 7.260 7.706 -0.446 RESID 111 (K): N 114.020 114.020 115.478 -1.458 RESID 111 (K): HA 4.369 4.369 4.516 -0.147 RESID 111 (K): C 176.160 176.160 175.075 1.085 RESID 111 (K): CA 55.440 55.440 55.255 0.185 RESID 111 (K): CB 33.838 33.838 32.951 0.887 RESID 111 (K): H 6.950 6.950 7.588 -0.638 RESID 112 (D): N 123.600 123.600 120.791 2.809 RESID 112 (D): HA 4.424 4.424 3.977 0.447 RESID 112 (D): C 173.950 173.950 175.203 -1.253 RESID 112 (D): CA 52.800 52.800 53.281 -0.480 RESID 112 (D): CB 40.035 40.035 41.590 -1.555 RESID 112 (D): H 7.850 7.850 8.064 -0.214 RESID 113 (A): N 126.190 126.190 121.426 4.764 RESID 113 (A): HA 4.013 4.013 4.042 -0.029 RESID 113 (A): C 180.040 180.040 178.014 2.026 RESID 113 (A): CA 54.909 54.909 54.053 0.856 RESID 113 (A): CB 18.769 18.769 18.511 0.258 RESID 113 (A): H 7.930 7.930 8.080 -0.150 RESID 114 (F): N 117.990 117.990 114.781 3.209 RESID 114 (F): HA 4.206 4.206 4.155 0.051 RESID 114 (F): C 177.330 177.330 176.528 0.802 RESID 114 (F): CA 61.230 61.230 58.840 2.390 RESID 114 (F): CB 38.972 38.972 37.673 1.299 RESID 114 (F): H 8.270 8.270 6.925 1.345 RESID 115 (L): N 120.710 120.710 119.848 0.862 RESID 115 (L): HA 3.932 3.932 4.144 -0.212 RESID 115 (L): C 179.100 179.100 178.677 0.423 RESID 115 (L): CA 57.370 57.370 57.241 0.129 RESID 115 (L): CB 41.816 41.816 41.721 0.095 RESID 115 (L): H 7.910 7.910 7.267 0.643 RESID 116 (L): N 119.340 119.340 119.006 0.334 RESID 116 (L): HA 3.886 3.886 4.141 -0.255 RESID 116 (L): C 178.210 178.210 178.104 0.106 RESID 116 (L): CA 58.120 58.120 57.612 0.508 RESID 116 (L): CB 40.930 40.930 42.450 -1.520 RESID 116 (L): H 8.560 8.560 7.342 1.218 RESID 117 (K): N 116.530 116.530 116.577 -0.047 RESID 117 (K): HA 3.849 3.849 3.925 -0.076 RESID 117 (K): C 179.500 179.500 178.156 1.344 RESID 117 (K): CA 59.620 59.620 59.421 0.199 RESID 117 (K): CB 31.474 31.474 31.904 -0.430 RESID 117 (K): H 7.700 7.700 8.259 -0.559 RESID 118 (H): N 117.150 117.150 117.404 -0.254 RESID 118 (H): HA 3.943 3.943 4.308 -0.364 RESID 118 (H): CA 61.283 61.283 58.353 2.930 RESID 118 (H): CB 30.473 30.473 30.325 0.148 RESID 118 (H): H 7.120 7.120 7.782 -0.662 RESID 119 (V): N 120.888 120.888 116.512 4.376 RESID 119 (V): HA 3.888 3.888 3.913 -0.025 RESID 119 (V): CA 61.451 61.451 63.821 -2.370 RESID 119 (V): CB 32.065 32.065 32.123 -0.058 RESID 119 (V): H 8.005 8.005 7.496 0.509 RESID 124 (L): N 118.519 118.519 117.291 1.228 RESID 124 (L): HA 3.095 3.095 4.562 -1.467 RESID 124 (L): CA 54.065 54.065 55.187 -1.122 RESID 124 (L): CB 42.407 42.407 42.670 -0.263 RESID 124 (L): H 7.413 7.413 7.776 -0.363 RESID 125 (G): N 108.897 108.897 107.103 1.794 RESID 125 (G): CA 45.953 45.953 44.315 1.638 RESID 125 (G): H 8.100 8.100 7.509 0.591 RESID 126 (Y): HA 4.464 4.464 4.680 -0.216 RESID 126 (Y): C 176.920 176.920 175.184 1.736 RESID 126 (Y): CA 56.428 56.428 56.324 0.104 RESID 127 (V): N 120.600 120.600 122.447 -1.847 RESID 127 (V): HA 4.188 4.188 4.099 0.089 RESID 127 (V): CA 60.810 60.810 61.279 -0.469 RESID 127 (V): CB 35.611 35.611 32.176 3.435 RESID 127 (V): H 9.640 9.640 7.904 1.736 RESID 128 (S): N 119.600 119.600 122.908 -3.308 RESID 128 (S): HA 4.429 4.429 4.490 -0.061 RESID 128 (S): C 175.780 175.780 175.887 -0.107 RESID 128 (S): CA 58.180 58.180 57.961 0.219 RESID 128 (S): CB 63.260 63.260 63.291 -0.031 RESID 128 (S): H 8.630 8.630 8.815 -0.185 RESID 129 (V): N 129.140 129.140 127.927 1.213 RESID 129 (V): HA 3.586 3.586 3.595 -0.009 RESID 129 (V): CA 66.390 66.390 65.786 0.604 RESID 129 (V): CB 31.770 31.770 31.787 -0.017 RESID 129 (V): H 8.800 8.800 9.212 -0.412 RESID 130 (K): C 178.830 178.830 178.894 -0.064 RESID 131 (L): N 122.480 122.480 118.028 4.452 RESID 131 (L): HA 3.959 3.959 4.502 -0.543 RESID 131 (L): C 180.140 180.140 177.902 2.238 RESID 131 (L): CA 58.060 58.060 57.114 0.946 RESID 131 (L): CB 41.520 41.520 41.897 -0.377 RESID 131 (L): H 7.470 7.470 7.612 -0.142 RESID 132 (L): N 118.680 118.680 119.382 -0.702 RESID 132 (L): HA 3.954 3.954 3.941 0.013 RESID 132 (L): C 177.580 177.580 179.572 -1.992 RESID 132 (L): CA 58.096 58.096 57.974 0.122 RESID 132 (L): CB 41.628 41.628 40.891 0.737 RESID 132 (L): H 7.470 7.470 7.481 -0.011 RESID 133 (T): N 112.120 112.120 110.992 1.128 RESID 133 (T): HA 3.938 3.938 3.702 0.236 RESID 133 (T): C 172.470 172.470 174.145 -1.675 RESID 133 (T): CA 65.560 65.560 64.424 1.135 RESID 133 (T): CB 69.490 69.490 68.250 1.240 RESID 133 (T): H 7.520 7.520 7.516 0.004 RESID 134 (S): N 113.230 113.230 114.982 -1.752 RESID 134 (S): HA 4.401 4.401 3.767 0.634 RESID 134 (S): C 174.450 174.450 173.498 0.952 RESID 134 (S): CA 58.730 58.730 57.334 1.396 RESID 134 (S): CB 64.471 64.471 62.662 1.809 RESID 134 (S): H 7.370 7.370 6.953 0.417 RESID 135 (F): N 124.420 124.420 124.673 -0.253 RESID 135 (F): HA 4.604 4.604 4.376 0.228 RESID 135 (F): CA 56.280 56.280 55.163 1.117 RESID 135 (F): CB 37.910 37.910 40.178 -2.268 RESID 135 (F): H 7.550 7.550 7.184 0.366 RESID 136 (K): HA 3.720 3.720 3.760 -0.040 RESID 136 (K): C 178.200 178.200 177.726 0.474 RESID 136 (K): CA 57.315 57.315 59.651 -2.336 RESID 136 (K): CB 32.656 32.656 31.569 1.087 RESID 137 (K): N 113.900 113.900 115.998 -2.098 RESID 137 (K): HA 4.091 4.091 3.921 0.170 RESID 137 (K): C 178.280 178.280 177.158 1.122 RESID 137 (K): CA 58.790 58.790 58.020 0.770 RESID 137 (K): CB 31.770 31.770 31.275 0.495 RESID 137 (K): H 7.990 7.990 6.878 1.112 RESID 138 (V): N 118.460 118.460 117.647 0.813 RESID 138 (V): HA 3.740 3.740 3.971 -0.231 RESID 138 (V): C 177.590 177.590 177.804 -0.214 RESID 138 (V): CA 66.010 66.010 64.708 1.302 RESID 138 (V): CB 31.179 31.179 32.417 -1.238 RESID 138 (V): H 7.840 7.840 7.539 0.301 RESID 139 (K): N 119.470 119.470 118.389 1.081 RESID 139 (K): HA 4.662 4.662 4.438 0.224 RESID 139 (K): C 177.520 177.520 177.226 0.294 RESID 139 (K): CA 58.270 58.270 59.225 -0.955 RESID 139 (K): CB 30.588 30.588 32.152 -1.564 RESID 139 (K): H 7.800 7.800 8.316 -0.516 RESID 140 (H): N 114.770 114.770 117.657 -2.887 RESID 140 (H): HA 4.396 4.396 4.437 -0.041 RESID 140 (H): C 176.060 176.060 176.115 -0.055 RESID 140 (H): CA 57.034 57.034 57.178 -0.144 RESID 140 (H): CB 30.473 30.473 29.584 0.889 RESID 140 (H): H 7.220 7.220 7.925 -0.705 RESID 141 (L): N 119.310 119.310 119.157 0.153 RESID 141 (L): HA 4.237 4.237 4.280 -0.043 RESID 141 (L): CA 55.790 55.790 56.725 -0.935 RESID 141 (L): CB 42.998 42.998 42.864 0.134 RESID 141 (L): H 7.990 7.990 7.926 0.064 RESID 142 (T): N 113.150 113.150 109.193 3.957 RESID 142 (T): HA 4.414 4.414 4.594 -0.180 RESID 142 (T): C 169.770 169.770 173.151 -3.381 RESID 142 (T): CA 61.770 61.770 61.062 0.708 RESID 142 (T): CB 69.040 69.040 71.010 -1.970 RESID 142 (T): H 8.280 8.280 7.938 0.342 RESID 143 (R): N 120.030 120.030 120.288 -0.258 RESID 143 (R): HA 4.627 4.627 4.178 0.449 RESID 143 (R): C 176.220 176.220 175.517 0.703 RESID 143 (R): CA 54.480 54.480 56.129 -1.649 RESID 143 (R): CB 30.588 30.588 30.380 0.208 RESID 143 (R): H 8.210 8.210 8.422 -0.212 RESID 144 (D): N 123.740 123.740 120.464 3.276 RESID 144 (D): HA 4.870 4.870 4.917 -0.047 RESID 144 (D): C 176.740 176.740 176.485 0.255 RESID 144 (D): CA 52.680 52.680 52.980 -0.300 RESID 144 (D): CB 43.589 43.589 40.196 3.393 RESID 144 (D): H 8.510 8.510 8.324 0.186 RESID 145 (W): N 127.670 127.670 121.344 6.326 RESID 145 (W): HA 4.524 4.524 4.396 0.128 RESID 145 (W): C 176.500 176.500 177.885 -1.385 RESID 145 (W): CA 56.133 56.133 59.806 -3.672 RESID 145 (W): CB 27.633 27.633 28.740 -1.107 RESID 145 (W): H 8.880 8.880 8.055 0.825 RESID 146 (R): N 121.190 121.190 116.999 4.191 RESID 146 (R): HA 4.724 4.724 4.221 0.503 RESID 146 (R): C 180.660 180.660 178.830 1.830 RESID 146 (R): CA 58.630 58.630 58.966 -0.336 RESID 146 (R): CB 27.929 27.929 28.926 -0.997 RESID 146 (R): H 7.640 7.640 8.331 -0.691 RESID 147 (T): N 120.360 120.360 117.547 2.813 RESID 147 (T): HA 4.694 4.694 4.636 0.058 RESID 147 (T): C 175.110 175.110 176.323 -1.213 RESID 147 (T): CA 67.658 67.658 66.755 0.903 RESID 147 (T): CB 70.314 70.314 67.955 2.359 RESID 147 (T): H 7.790 7.790 7.952 -0.162 RESID 148 (T): N 118.990 118.990 118.487 0.503 RESID 148 (T): HA 4.175 4.175 4.120 0.055 RESID 148 (T): C 175.730 175.730 175.831 -0.101 RESID 148 (T): CA 66.910 66.910 67.144 -0.234 RESID 148 (T): CB 68.474 68.474 68.715 -0.241 RESID 148 (T): H 7.520 7.520 8.255 -0.735 RESID 149 (A): N 120.840 120.840 124.840 -4.000 RESID 149 (A): HA 3.836 3.836 4.134 -0.298 RESID 149 (A): C 178.510 178.510 178.830 -0.320 RESID 149 (A): CA 55.971 55.971 55.240 0.731 RESID 149 (A): CB 18.474 18.474 18.387 0.087 RESID 149 (A): H 8.750 8.750 8.077 0.673 RESID 150 (H): N 115.430 115.430 119.051 -3.621 RESID 150 (H): HA 3.972 3.972 4.207 -0.235 RESID 150 (H): C 177.730 177.730 177.538 0.192 RESID 150 (H): CA 60.221 60.221 59.173 1.048 RESID 150 (H): CB 31.535 31.535 30.201 1.334 RESID 150 (H): H 7.800 7.800 8.050 -0.250 RESID 151 (A): N 117.280 117.280 122.011 -4.731 RESID 151 (A): HA 4.148 4.148 4.251 -0.103 RESID 151 (A): C 178.660 178.660 180.230 -1.570 RESID 151 (A): CA 54.990 54.990 55.389 -0.399 RESID 151 (A): CB 19.849 19.849 18.312 1.537 RESID 151 (A): H 8.160 8.160 7.877 0.283 RESID 152 (L): N 112.510 112.510 119.961 -7.451 RESID 152 (L): HA 3.840 3.840 4.069 -0.229 RESID 152 (L): C 178.260 178.260 179.173 -0.913 RESID 152 (L): CA 56.750 56.750 57.223 -0.473 RESID 152 (L): CB 41.225 41.225 40.928 0.297 RESID 152 (L): H 7.830 7.830 7.781 0.049 RESID 153 (K): N 120.530 120.530 119.763 0.767 RESID 153 (K): HA 3.715 3.715 4.138 -0.423 RESID 153 (K): C 177.240 177.240 178.207 -0.967 RESID 153 (K): CA 59.120 59.120 59.101 0.019 RESID 153 (K): CB 31.179 31.179 32.260 -1.081 RESID 153 (K): H 7.500 7.500 7.973 -0.473 RESID 154 (Y): N 115.650 115.650 115.543 0.107 RESID 154 (Y): HA 4.223 4.223 4.673 -0.450 RESID 154 (Y): C 176.010 176.010 175.140 0.870 RESID 154 (Y): CA 58.096 58.096 56.736 1.361 RESID 154 (Y): CB 36.848 36.848 37.941 -1.093 RESID 154 (Y): H 8.020 8.020 7.604 0.416 RESID 155 (S): N 113.770 113.770 117.210 -3.440 RESID 155 (S): HA 4.515 4.515 4.712 -0.197 RESID 155 (S): C 175.610 175.610 173.758 1.852 RESID 155 (S): CA 57.450 57.450 57.399 0.051 RESID 155 (S): CB 64.370 64.370 63.457 0.913 RESID 155 (S): H 7.110 7.110 8.400 -1.290 RESID 156 (V): N 121.740 121.740 127.798 -6.058 RESID 156 (V): HA 4.447 4.447 4.288 0.159 RESID 156 (V): C 177.090 177.090 176.455 0.635 RESID 156 (V): CA 57.340 57.340 61.529 -4.189 RESID 156 (V): CB 31.770 31.770 31.696 0.074 RESID 156 (V): H 9.150 9.150 8.851 0.299 RESID 157 (V): N 117.050 117.050 120.294 -3.244 RESID 157 (V): HA 4.173 4.173 3.945 0.228 RESID 157 (V): C 174.660 174.660 176.223 -1.563 RESID 157 (V): CA 62.346 62.346 64.377 -2.031 RESID 157 (V): CB 33.129 33.129 32.067 1.062 RESID 157 (V): H 7.500 7.500 7.831 -0.331 RESID 158 (L): N 120.750 120.750 118.151 2.599 RESID 158 (L): HA 4.979 4.979 4.798 0.181 RESID 158 (L): C 175.570 175.570 175.990 -0.420 RESID 158 (L): CA 52.550 52.550 52.874 -0.325 RESID 158 (L): CB 42.691 42.691 43.173 -0.482 RESID 158 (L): H 7.570 7.570 7.436 0.134 RESID 159 (E): N 119.030 119.030 122.134 -3.104 RESID 159 (E): HA 4.644 4.644 4.520 0.124 RESID 159 (E): CA 53.846 53.846 54.812 -0.966 RESID 159 (E): CB 33.838 33.838 29.916 3.922 RESID 159 (E): H 8.990 8.990 8.310 0.680 RESID 160 (L): N 125.630 125.630 125.960 -0.330 RESID 160 (L): HA 5.129 5.129 4.554 0.575 RESID 160 (L): C 178.400 178.400 176.682 1.718 RESID 160 (L): CA 53.846 53.846 54.593 -0.747 RESID 160 (L): CB 45.362 45.362 43.537 1.825 RESID 160 (L): H 8.510 8.510 7.945 0.565 RESID 161 (N): N 120.300 120.300 118.412 1.888 RESID 161 (N): HA 4.538 4.538 4.567 -0.029 RESID 161 (N): C 176.730 176.730 176.597 0.133 RESID 161 (N): CA 51.722 51.722 52.947 -1.225 RESID 161 (N): CB 37.088 37.088 39.660 -2.572 RESID 161 (N): H 8.410 8.410 8.146 0.264 RESID 162 (E): N 117.630 117.630 121.299 -3.669 RESID 162 (E): HA 3.939 3.939 3.965 -0.026 RESID 162 (E): C 176.930 176.930 176.332 0.598 RESID 162 (E): CA 60.290 60.290 59.696 0.594 RESID 162 (E): CB 29.111 29.111 29.420 -0.309 RESID 162 (E): H 8.790 8.790 8.716 0.074 RESID 163 (D): N 114.240 114.240 116.782 -2.542 RESID 163 (D): HA 4.424 4.424 4.505 -0.081 RESID 163 (D): C 175.510 175.510 175.033 0.477 RESID 163 (D): CA 52.253 52.253 53.852 -1.599 RESID 163 (D): CB 40.043 40.043 39.645 0.397 RESID 163 (D): H 7.100 7.100 8.068 -0.968 RESID 164 (H): N 111.800 111.800 115.768 -3.968 RESID 164 (H): HA 4.072 4.072 4.259 -0.187 RESID 164 (H): C 172.300 172.300 174.374 -2.074 RESID 164 (H): CA 56.503 56.503 56.869 -0.366 RESID 164 (H): CB 27.286 27.286 27.381 -0.095 RESID 164 (H): H 7.590 7.590 8.314 -0.724 RESID 165 (R): N 112.090 112.090 114.165 -2.075 RESID 165 (R): HA 4.283 4.283 4.206 0.077 RESID 165 (R): C 176.390 176.390 176.154 0.236 RESID 165 (R): CA 57.010 57.010 57.754 -0.744 RESID 165 (R): CB 31.474 31.474 31.090 0.384 RESID 165 (R): H 8.140 8.140 8.038 0.102 RESID 166 (K): N 119.650 119.650 116.856 2.794 RESID 166 (K): HA 5.097 5.097 5.204 -0.107 RESID 166 (K): C 172.600 172.600 175.130 -2.530 RESID 166 (K): CA 54.460 54.460 54.497 -0.037 RESID 166 (K): CB 37.088 37.088 36.607 0.481 RESID 166 (K): H 8.260 8.260 7.506 0.754 RESID 167 (V): N 118.850 118.850 120.963 -2.113 RESID 167 (V): HA 5.393 5.393 4.571 0.822 RESID 167 (V): C 171.490 171.490 173.961 -2.471 RESID 167 (V): CA 58.470 58.470 61.253 -2.783 RESID 167 (V): CB 35.785 35.785 33.290 2.495 RESID 167 (V): H 9.300 9.300 8.779 0.521 RESID 168 (R): N 123.130 123.130 126.162 -3.032 RESID 168 (R): HA 4.922 4.922 5.126 -0.204 RESID 168 (R): C 174.150 174.150 174.658 -0.508 RESID 168 (R): CA 52.910 52.910 54.012 -1.102 RESID 168 (R): CB 34.134 34.134 33.529 0.605 RESID 168 (R): H 8.800 8.800 9.127 -0.327 RESID 169 (R): N 121.510 121.510 121.733 -0.223 RESID 169 (R): HA 4.429 4.429 4.540 -0.111 RESID 169 (R): C 177.450 177.450 175.544 1.906 RESID 169 (R): CA 55.750 55.750 55.550 0.200 RESID 169 (R): CB 31.770 31.770 31.903 -0.133 RESID 169 (R): H 9.140 9.140 9.077 0.063 RESID 170 (T): N 115.680 115.680 113.485 2.195 RESID 170 (T): HA 3.886 3.886 4.378 -0.492 RESID 170 (T): CA 64.300 64.300 62.673 1.627 RESID 170 (T): CB 68.590 68.590 69.557 -0.967 RESID 170 (T): H 8.090 8.090 8.315 -0.225 RESID 171 (T): N 115.790 115.790 117.077 -1.287 RESID 171 (T): HA 4.412 4.412 4.591 -0.179 RESID 171 (T): CA 58.920 58.920 59.572 -0.652 RESID 171 (T): CB 68.720 68.720 69.085 -0.366 RESID 171 (T): H 7.640 7.640 7.466 0.174 RESID 172 (P): HA 4.217 4.217 4.243 -0.026 RESID 172 (P): CA 59.974 59.974 62.227 -2.253 RESID 172 (P): CB 32.065 32.065 32.624 -0.559 RESID 173 (V): N 126.160 126.160 119.913 6.247 RESID 173 (V): HA 4.241 4.241 4.563 -0.322 RESID 173 (V): CA 60.060 60.060 57.873 2.188 RESID 173 (V): CB 32.065 32.065 34.019 -1.954 RESID 173 (V): H 8.650 8.650 8.194 0.456 RESID 174 (P): HA 4.122 4.122 4.294 -0.172 RESID 174 (P): CA 59.383 59.383 63.398 -4.014 RESID 174 (P): CB 31.770 31.770 31.787 -0.017 RESID 175 (L): N 117.660 117.660 116.593 1.067 RESID 175 (L): HA 3.964 3.964 4.526 -0.562 RESID 175 (L): C 177.820 177.820 176.065 1.755 RESID 175 (L): CA 54.930 54.930 54.961 -0.031 RESID 175 (L): CB 41.520 41.520 42.525 -1.005 RESID 175 (L): H 7.690 7.690 7.933 -0.243 RESID 176 (F): N 126.420 126.420 113.883 12.537 RESID 176 (F): HA 4.830 4.830 5.070 -0.240 RESID 176 (F): CA 56.870 56.870 53.567 3.303 RESID 176 (F): CB 38.270 38.270 38.217 0.054 RESID 176 (F): H 9.010 9.010 7.093 1.917 RESID 177 (P): HA 4.278 4.278 4.362 -0.084 RESID 177 (P): C 177.740 177.740 177.258 0.482 RESID 177 (P): CA 65.002 65.002 64.482 0.520 RESID 177 (P): CB 32.067 32.067 32.485 -0.418 RESID 178 (N): N 114.410 114.410 114.604 -0.194 RESID 178 (N): HA 4.582 4.582 4.729 -0.147 RESID 178 (N): C 175.590 175.590 176.794 -1.204 RESID 178 (N): CA 53.315 53.315 53.816 -0.501 RESID 178 (N): CB 37.384 37.384 38.779 -1.395 RESID 178 (N): H 8.650 8.650 8.291 0.359 RESID 179 (E): N 129.180 129.180 118.757 10.423 RESID 179 (E): HA 4.144 4.144 4.252 -0.108 RESID 179 (E): CA 57.565 57.565 57.474 0.091 RESID 179 (E): CB 30.883 30.883 29.776 1.107 RESID 179 (E): H 7.820 7.820 8.610 -0.790 RESID 180 (N): N 119.300 119.300 119.226 0.074 RESID 180 (N): HA 4.670 4.670 4.929 -0.259 RESID 180 (N): C 174.630 174.630 174.982 -0.352 RESID 180 (N): CA 52.890 52.890 52.429 0.461 RESID 180 (N): CB 38.861 38.861 38.682 0.179 RESID 180 (N): H 8.330 8.330 7.838 0.492 RESID 181 (L): N 123.830 123.830 124.459 -0.629 RESID 181 (L): HA 4.547 4.547 4.299 0.248 RESID 181 (L): CA 52.980 52.980 54.273 -1.292 RESID 181 (L): CB 41.520 41.520 42.656 -1.136 RESID 181 (L): H 8.140 8.140 7.444 0.696 RESID 182 (P): C 176.300 176.300 176.049 0.251 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.290 ----- RESID 73 (G): 1.058 ----- 0.811 0.516 ----- -0.001 RESID 74 (G): -2.410 ----- 0.935 -0.434 ----- 0.118 RESID 75 (E): -0.371 -0.276 0.854 0.947 -0.733 0.006 RESID 76 (N): 0.430 -0.095 1.617 -0.048 -1.953 0.005 RESID 77 (E): -0.572 -0.436 0.964 1.036 0.717 -0.525 RESID 78 (R): -0.353 -0.141 1.592 -1.151 -0.389 0.050 RESID 79 (E): 3.878 -0.062 1.763 -0.599 -0.032 0.347 RESID 80 (D): 2.395 -0.184 0.743 -0.262 -1.540 0.064 RESID 81 (L): -0.358 0.067 ----- -0.503 1.456 -0.247 RESID 82 (E): -1.758 -0.123 ----- 2.591 -0.532 -0.381 RESID 84 (E): 0.859 -0.294 -0.601 -0.080 ----- -0.131 RESID 85 (W): -0.359 -0.575 -1.070 4.044 -1.662 -0.162 RESID 86 (K): -1.219 -0.263 ----- -2.469 0.871 -1.301 RESID 87 (P): ----- -1.197 ----- 2.909 -1.382 ----- RESID 88 (P): ----- -0.540 -0.744 2.667 -0.594 ----- RESID 89 (D): -1.295 -0.294 -1.178 0.280 -1.525 -0.434 RESID 90 (E): -4.891 -0.134 0.882 0.759 0.367 -0.191 RESID 91 (E): -0.511 -0.055 -0.354 -0.068 -0.172 -0.557 RESID 92 (L): 2.841 -0.111 0.517 1.406 -0.580 0.117 RESID 93 (I): -2.581 -0.208 0.411 1.217 0.358 0.736 RESID 94 (K): -1.971 -0.180 -0.325 -0.363 -1.386 -1.101 RESID 95 (K): -3.652 0.050 1.521 0.184 0.832 0.187 RESID 96 (L): 0.271 -0.138 -1.030 0.564 1.107 0.611 RESID 97 (V): 0.765 -0.472 0.725 2.249 -0.138 0.920 RESID 98 (D): -1.235 -0.095 1.159 -0.165 -0.861 0.380 RESID 99 (Q): -0.608 -0.136 -0.881 -1.039 0.674 -0.032 RESID 100 (I): -1.872 -0.016 0.324 1.628 -0.142 1.037 RESID 101 (E): 0.430 -0.161 2.017 2.091 -1.141 1.135 RESID 102 (F): 0.146 -0.134 2.091 2.617 -2.801 0.150 RESID 103 (Y): -3.178 0.013 0.197 -1.704 -1.575 -0.919 RESID 104 (F): -2.775 0.750 -1.413 1.252 2.075 -0.183 RESID 105 (S): 2.111 0.052 -0.642 0.930 0.554 0.439 RESID 106 (D): -2.614 0.194 0.444 1.139 -0.756 0.557 RESID 107 (E): -1.205 -0.183 1.158 1.105 -0.038 -0.252 RESID 108 (N): -0.953 -0.192 0.726 2.177 1.211 -0.535 RESID 109 (L): -0.934 -0.208 -2.049 0.306 -0.000 0.784 RESID 110 (E): -3.778 -1.405 -0.209 -0.653 -0.871 -0.446 RESID 111 (K): -1.458 -0.147 1.085 0.185 0.887 -0.638 RESID 112 (D): 2.809 0.447 -1.253 -0.480 -1.555 -0.214 RESID 113 (A): 4.764 -0.029 2.026 0.856 0.258 -0.150 RESID 114 (F): 3.209 0.051 0.802 2.390 1.299 1.345 RESID 115 (L): 0.862 -0.212 0.423 0.129 0.095 0.643 RESID 116 (L): 0.334 -0.255 0.106 0.508 -1.520 1.218 RESID 117 (K): -0.047 -0.076 1.344 0.199 -0.430 -0.559 RESID 118 (H): -0.254 -0.364 ----- 2.930 0.148 -0.662 RESID 119 (V): 4.376 -0.025 ----- -2.370 -0.058 0.509 RESID 124 (L): 1.228 -1.467 ----- -1.122 -0.263 -0.363 RESID 125 (G): 1.794 ----- ----- 1.638 ----- 0.591 RESID 126 (Y): ----- -0.216 1.736 0.104 ----- ----- RESID 127 (V): -1.847 0.089 ----- -0.469 3.435 1.736 RESID 128 (S): -3.308 -0.061 -0.107 0.219 -0.031 -0.185 RESID 129 (V): 1.213 -0.009 ----- 0.604 -0.017 -0.412 RESID 130 (K): ----- ----- -0.064 ----- ----- ----- RESID 131 (L): 4.452 -0.543 2.238 0.946 -0.377 -0.142 RESID 132 (L): -0.702 0.013 -1.992 0.122 0.737 -0.011 RESID 133 (T): 1.128 0.236 -1.675 1.135 1.240 0.004 RESID 134 (S): -1.752 0.634 0.952 1.396 1.809 0.417 RESID 135 (F): -0.253 0.228 ----- 1.117 -2.268 0.366 RESID 136 (K): ----- -0.040 0.474 -2.336 1.087 ----- RESID 137 (K): -2.098 0.170 1.122 0.770 0.495 1.112 RESID 138 (V): 0.813 -0.231 -0.214 1.302 -1.238 0.301 RESID 139 (K): 1.081 0.224 0.294 -0.955 -1.564 -0.516 RESID 140 (H): -2.887 -0.041 -0.055 -0.144 0.889 -0.705 RESID 141 (L): 0.153 -0.043 ----- -0.935 0.134 0.064 RESID 142 (T): 3.957 -0.180 -3.381 0.708 -1.970 0.342 RESID 143 (R): -0.258 0.449 0.703 -1.649 0.208 -0.212 RESID 144 (D): 3.276 -0.047 0.255 -0.300 3.393 0.186 RESID 145 (W): 6.326 0.128 -1.385 -3.672 -1.107 0.825 RESID 146 (R): 4.191 0.503 1.830 -0.336 -0.997 -0.691 RESID 147 (T): 2.813 0.058 -1.213 0.903 2.359 -0.162 RESID 148 (T): 0.503 0.055 -0.101 -0.234 -0.241 -0.735 RESID 149 (A): -4.000 -0.298 -0.320 0.731 0.087 0.673 RESID 150 (H): -3.621 -0.235 0.192 1.048 1.334 -0.250 RESID 151 (A): -4.731 -0.103 -1.570 -0.399 1.537 0.283 RESID 152 (L): -7.451 -0.229 -0.913 -0.473 0.297 0.049 RESID 153 (K): 0.767 -0.423 -0.967 0.019 -1.081 -0.473 RESID 154 (Y): 0.107 -0.450 0.870 1.361 -1.093 0.416 RESID 155 (S): -3.440 -0.197 1.852 0.051 0.913 -1.290 RESID 156 (V): -6.058 0.159 0.635 -4.189 0.074 0.299 RESID 157 (V): -3.244 0.228 -1.563 -2.031 1.062 -0.331 RESID 158 (L): 2.599 0.181 -0.420 -0.325 -0.482 0.134 RESID 159 (E): -3.104 0.124 ----- -0.966 3.922 0.680 RESID 160 (L): -0.330 0.575 1.718 -0.747 1.825 0.565 RESID 161 (N): 1.888 -0.029 0.133 -1.225 -2.572 0.264 RESID 162 (E): -3.669 -0.026 0.598 0.594 -0.309 0.074 RESID 163 (D): -2.542 -0.081 0.477 -1.599 0.397 -0.968 RESID 164 (H): -3.968 -0.187 -2.074 -0.366 -0.095 -0.724 RESID 165 (R): -2.075 0.077 0.236 -0.744 0.384 0.102 RESID 166 (K): 2.794 -0.107 -2.530 -0.037 0.481 0.754 RESID 167 (V): -2.113 0.822 -2.471 -2.783 2.495 0.521 RESID 168 (R): -3.032 -0.204 -0.508 -1.102 0.605 -0.327 RESID 169 (R): -0.223 -0.111 1.906 0.200 -0.133 0.063 RESID 170 (T): 2.195 -0.492 ----- 1.627 -0.967 -0.225 RESID 171 (T): -1.287 -0.179 ----- -0.652 -0.366 0.174 RESID 172 (P): ----- -0.026 ----- -2.253 -0.559 ----- RESID 173 (V): 6.247 -0.322 ----- 2.188 -1.954 0.456 RESID 174 (P): ----- -0.172 ----- -4.014 -0.017 ----- RESID 175 (L): 1.067 -0.562 1.755 -0.031 -1.005 -0.243 RESID 176 (F): 12.537 -0.240 ----- 3.303 0.054 1.917 RESID 177 (P): ----- -0.084 0.482 0.520 -0.418 ----- RESID 178 (N): -0.194 -0.147 -1.204 -0.501 -1.395 0.359 RESID 179 (E): 10.423 -0.108 ----- 0.091 1.107 -0.790 RESID 180 (N): 0.074 -0.259 -0.352 0.461 0.179 0.492 RESID 181 (L): -0.629 0.248 ----- -1.292 -1.136 0.696 RESID 182 (P): ----- ----- 0.251 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 96 Average Difference: 0.071 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 107 Average Difference: 0.103 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.228 ppm Count: 84 Average Difference: -0.132 +/- 1.228 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 104 Average Difference: -0.169 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 1.450 ppm Count: 100 Average Difference: -0.031 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 96 Average Difference: -0.072 +/- 0.610 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 3.759 0.581 RESID 71 (A): CA 54.633 54.633 52.005 2.628 RESID 71 (A): CB 18.769 18.769 18.474 0.295 RESID 72 (S): CB 71.097 71.097 63.142 7.955 RESID 73 (G): N 111.220 111.220 114.962 -3.742 RESID 73 (G): C 174.830 174.830 173.674 1.156 RESID 73 (G): CA 45.362 45.362 45.746 -0.384 RESID 73 (G): H 8.490 8.490 8.478 0.012 RESID 74 (G): N 108.920 108.920 108.726 0.194 RESID 74 (G): C 174.590 174.590 173.631 0.959 RESID 74 (G): CA 44.475 44.475 44.858 -0.383 RESID 74 (G): H 8.310 8.310 8.375 -0.065 RESID 75 (E): N 120.660 120.660 119.525 1.135 RESID 75 (E): HA 4.199 4.199 4.518 -0.319 RESID 75 (E): C 176.640 176.640 176.181 0.459 RESID 75 (E): CA 57.065 57.065 55.811 1.254 RESID 75 (E): CB 29.702 29.702 29.662 0.040 RESID 75 (E): H 8.520 8.520 8.492 0.028 RESID 76 (N): N 118.870 118.870 119.339 -0.469 RESID 76 (N): HA 4.611 4.611 4.819 -0.208 RESID 76 (N): C 175.310 175.310 173.691 1.619 RESID 76 (N): CA 53.315 53.315 52.931 0.384 RESID 76 (N): CB 38.441 38.441 38.619 -0.178 RESID 76 (N): H 8.510 8.510 8.461 0.049 RESID 77 (E): N 121.120 121.120 118.167 2.953 RESID 77 (E): HA 4.217 4.217 4.407 -0.190 RESID 77 (E): C 176.880 176.880 175.306 1.574 RESID 77 (E): CA 56.920 56.920 56.383 0.537 RESID 77 (E): CB 29.997 29.997 31.367 -1.370 RESID 77 (E): H 8.310 8.310 7.864 0.446 RESID 78 (R): N 121.400 121.400 124.164 -2.764 RESID 78 (R): HA 4.278 4.278 4.487 -0.209 RESID 78 (R): C 176.390 176.390 176.628 -0.238 RESID 78 (R): CA 56.220 56.220 56.903 -0.683 RESID 78 (R): CB 30.293 30.293 31.485 -1.192 RESID 78 (R): H 8.290 8.290 8.429 -0.139 RESID 79 (E): N 122.330 122.330 116.826 5.504 RESID 79 (E): HA 4.234 4.234 4.457 -0.223 RESID 79 (E): C 177.750 177.750 174.716 3.034 RESID 79 (E): CA 56.590 56.590 56.517 0.073 RESID 79 (E): CB 30.130 30.130 30.988 -0.858 RESID 79 (E): H 8.500 8.500 8.172 0.328 RESID 80 (D): N 121.420 121.420 118.967 2.453 RESID 80 (D): HA 4.558 4.558 4.603 -0.045 RESID 80 (D): C 176.220 176.220 175.932 0.288 RESID 80 (D): CA 54.250 54.250 54.154 0.096 RESID 80 (D): CB 40.930 40.930 41.479 -0.549 RESID 80 (D): H 8.470 8.470 8.198 0.272 RESID 81 (L): N 122.090 122.090 122.327 -0.237 RESID 81 (L): HA 4.279 4.279 4.304 -0.025 RESID 81 (L): CA 55.120 55.120 56.234 -1.115 RESID 81 (L): CB 42.407 42.407 42.515 -0.108 RESID 81 (L): H 8.130 8.130 7.912 0.218 RESID 82 (E): N 121.387 121.387 116.321 5.066 RESID 82 (E): HA 4.286 4.286 4.381 -0.096 RESID 82 (E): CA 58.769 58.769 56.850 1.919 RESID 82 (E): CB 29.997 29.997 30.933 -0.936 RESID 82 (E): H 8.395 8.395 8.320 0.075 RESID 84 (E): N 122.202 122.202 120.212 1.990 RESID 84 (E): HA 4.233 4.233 4.388 -0.155 RESID 84 (E): C 174.970 174.970 176.301 -1.331 RESID 84 (E): CA 55.769 55.769 56.164 -0.396 RESID 84 (E): H 8.441 8.441 8.314 0.127 RESID 85 (W): N 125.675 125.675 122.026 3.649 RESID 85 (W): HA 4.199 4.199 4.554 -0.355 RESID 85 (W): C 174.920 174.920 176.115 -1.195 RESID 85 (W): CA 59.159 59.159 55.829 3.330 RESID 85 (W): CB 28.879 28.879 29.394 -0.515 RESID 85 (W): H 8.384 8.384 8.298 0.086 RESID 86 (K): N 127.860 127.860 130.048 -2.188 RESID 86 (K): HA 4.177 4.177 4.341 -0.164 RESID 86 (K): CA 52.090 52.090 54.244 -2.154 RESID 86 (K): CB 33.543 33.543 32.705 0.838 RESID 86 (K): H 7.190 7.190 8.414 -1.224 RESID 87 (P): HA 3.192 3.192 4.616 -1.424 RESID 87 (P): CA 64.610 64.610 61.456 3.154 RESID 87 (P): CB 29.702 29.702 31.670 -1.968 RESID 88 (P): HA 3.826 3.826 4.337 -0.511 RESID 88 (P): C 174.710 174.710 175.801 -1.091 RESID 88 (P): CA 64.906 64.906 62.461 2.445 RESID 88 (P): CB 32.065 32.065 32.434 -0.369 RESID 89 (D): N 117.210 117.210 117.711 -0.501 RESID 89 (D): HA 4.417 4.417 4.820 -0.403 RESID 89 (D): C 175.760 175.760 177.584 -1.824 RESID 89 (D): CA 52.784 52.784 52.947 -0.163 RESID 89 (D): CB 41.628 41.628 42.838 -1.210 RESID 89 (D): H 7.890 7.890 8.332 -0.442 RESID 90 (E): N 117.530 117.530 121.488 -3.958 RESID 90 (E): HA 3.701 3.701 3.834 -0.133 RESID 90 (E): C 178.630 178.630 177.805 0.825 RESID 90 (E): CA 60.230 60.230 59.700 0.530 RESID 90 (E): CB 29.411 29.411 28.938 0.473 RESID 90 (E): H 8.560 8.560 8.840 -0.280 RESID 91 (E): N 119.410 119.410 119.937 -0.527 RESID 91 (E): HA 3.977 3.977 4.054 -0.077 RESID 91 (E): C 178.650 178.650 178.965 -0.315 RESID 91 (E): CA 59.159 59.159 59.120 0.039 RESID 91 (E): CB 28.847 28.847 28.887 -0.040 RESID 91 (E): H 8.210 8.210 8.638 -0.428 RESID 92 (L): N 122.690 122.690 120.037 2.653 RESID 92 (L): HA 4.141 4.141 4.280 -0.139 RESID 92 (L): C 178.980 178.980 178.844 0.136 RESID 92 (L): CA 57.565 57.565 56.723 0.842 RESID 92 (L): CB 40.930 40.930 41.618 -0.688 RESID 92 (L): H 7.900 7.900 7.790 0.110 RESID 93 (I): N 118.640 118.640 120.738 -2.098 RESID 93 (I): HA 3.440 3.440 3.663 -0.223 RESID 93 (I): C 178.500 178.500 177.991 0.509 RESID 93 (I): CA 66.770 66.770 65.413 1.357 RESID 93 (I): CB 37.910 37.910 37.562 0.348 RESID 93 (I): H 8.390 8.390 7.666 0.724 RESID 94 (K): N 117.950 117.950 119.736 -1.786 RESID 94 (K): HA 3.841 3.841 4.066 -0.225 RESID 94 (K): C 178.660 178.660 179.122 -0.462 RESID 94 (K): CA 59.540 59.540 59.593 -0.053 RESID 94 (K): CB 30.980 30.980 32.238 -1.258 RESID 94 (K): H 7.560 7.560 8.559 -0.999 RESID 95 (K): N 116.640 116.640 119.775 -3.135 RESID 95 (K): HA 4.094 4.094 4.080 0.014 RESID 95 (K): C 180.510 180.510 179.076 1.434 RESID 95 (K): CA 59.750 59.750 58.831 0.919 RESID 95 (K): CB 33.247 33.247 32.161 1.086 RESID 95 (K): H 7.660 7.660 7.462 0.198 RESID 96 (L): N 120.810 120.810 120.666 0.144 RESID 96 (L): HA 3.914 3.914 4.022 -0.108 RESID 96 (L): C 178.490 178.490 179.081 -0.591 RESID 96 (L): CA 58.590 58.590 58.376 0.214 RESID 96 (L): CB 43.293 43.293 42.150 1.143 RESID 96 (L): H 8.510 8.510 7.820 0.690 RESID 97 (V): N 119.720 119.720 118.834 0.886 RESID 97 (V): HA 3.250 3.250 3.678 -0.428 RESID 97 (V): C 177.990 177.990 177.511 0.479 RESID 97 (V): CA 68.189 68.189 65.371 2.818 RESID 97 (V): CB 31.179 31.179 31.350 -0.171 RESID 97 (V): H 8.840 8.840 7.926 0.914 RESID 98 (D): N 117.970 117.970 119.259 -1.289 RESID 98 (D): HA 4.345 4.345 4.438 -0.093 RESID 98 (D): C 179.880 179.880 178.472 1.408 RESID 98 (D): CA 57.034 57.034 57.329 -0.295 RESID 98 (D): CB 40.035 40.035 40.975 -0.940 RESID 98 (D): H 8.420 8.420 7.924 0.496 RESID 99 (Q): N 118.030 118.030 118.769 -0.739 RESID 99 (Q): HA 4.045 4.045 4.199 -0.154 RESID 99 (Q): C 177.980 177.980 178.871 -0.891 RESID 99 (Q): CA 57.600 57.600 58.511 -0.911 RESID 99 (Q): CB 29.406 29.406 28.666 0.740 RESID 99 (Q): H 7.920 7.920 8.032 -0.112 RESID 100 (I): N 119.140 119.140 121.022 -1.882 RESID 100 (I): HA 4.069 4.069 4.158 -0.089 RESID 100 (I): C 178.690 178.690 178.395 0.295 RESID 100 (I): CA 65.190 65.190 63.929 1.261 RESID 100 (I): CB 36.497 36.497 36.564 -0.067 RESID 100 (I): H 8.660 8.660 7.630 1.030 RESID 101 (E): N 119.410 119.410 119.624 -0.214 RESID 101 (E): HA 3.856 3.856 4.043 -0.187 RESID 101 (E): C 180.210 180.210 178.636 1.574 RESID 101 (E): CA 61.400 61.400 59.662 1.738 RESID 101 (E): CB 28.224 28.224 29.669 -1.445 RESID 101 (E): H 9.220 9.220 7.898 1.322 RESID 102 (F): N 118.190 118.190 117.712 0.478 RESID 102 (F): HA 4.247 4.247 4.367 -0.120 RESID 102 (F): C 179.540 179.540 177.835 1.705 RESID 102 (F): CA 62.346 62.346 60.222 2.124 RESID 102 (F): CB 37.379 37.379 39.780 -2.401 RESID 102 (F): H 7.720 7.720 7.634 0.086 RESID 103 (Y): N 120.220 120.220 123.509 -3.289 RESID 103 (Y): HA 4.248 4.248 4.364 -0.116 RESID 103 (Y): C 176.620 176.620 176.493 0.127 RESID 103 (Y): CA 59.159 59.159 60.666 -1.507 RESID 103 (Y): CB 36.316 36.316 37.986 -1.670 RESID 103 (Y): H 7.860 7.860 8.775 -0.915 RESID 104 (F): N 112.310 112.310 115.722 -3.412 RESID 104 (F): HA 4.257 4.257 3.559 0.698 RESID 104 (F): C 173.850 173.850 174.847 -0.997 RESID 104 (F): CA 59.500 59.500 57.850 1.650 RESID 104 (F): CB 40.339 40.339 38.687 1.652 RESID 104 (F): H 7.530 7.530 7.515 0.015 RESID 105 (S): N 117.570 117.570 116.065 1.505 RESID 105 (S): HA 4.299 4.299 4.065 0.234 RESID 105 (S): C 174.770 174.770 174.514 0.256 RESID 105 (S): CA 58.720 58.720 57.680 1.040 RESID 105 (S): CB 64.680 64.680 64.191 0.489 RESID 105 (S): H 7.700 7.700 7.080 0.620 RESID 106 (D): N 123.930 123.930 125.185 -1.255 RESID 106 (D): HA 4.355 4.355 3.960 0.395 RESID 106 (D): C 178.370 178.370 177.782 0.588 RESID 106 (D): CA 58.530 58.530 57.319 1.212 RESID 106 (D): CB 39.504 39.504 40.207 -0.703 RESID 106 (D): H 9.350 9.350 8.553 0.797 RESID 107 (E): N 117.090 117.090 117.608 -0.518 RESID 107 (E): HA 3.875 3.875 4.297 -0.422 RESID 107 (E): C 178.540 178.540 177.228 1.312 RESID 107 (E): CA 59.159 59.159 57.727 1.432 RESID 107 (E): CB 28.879 28.879 28.978 -0.099 RESID 107 (E): H 8.510 8.510 8.636 -0.126 RESID 108 (N): N 114.920 114.920 116.615 -1.695 RESID 108 (N): HA 4.395 4.395 4.591 -0.196 RESID 108 (N): C 177.350 177.350 176.915 0.435 RESID 108 (N): CA 56.503 56.503 54.239 2.264 RESID 108 (N): CB 40.035 40.035 38.552 1.483 RESID 108 (N): H 7.370 7.370 7.905 -0.535 RESID 109 (L): N 119.790 119.790 121.553 -1.763 RESID 109 (L): HA 3.832 3.832 4.030 -0.198 RESID 109 (L): C 176.640 176.640 179.264 -2.624 RESID 109 (L): CA 58.380 58.380 58.648 -0.268 RESID 109 (L): CB 41.816 41.816 41.295 0.521 RESID 109 (L): H 8.810 8.810 8.157 0.653 RESID 110 (E): N 114.190 114.190 117.109 -2.919 RESID 110 (E): HA 2.753 2.753 4.385 -1.632 RESID 110 (E): C 177.170 177.170 177.085 0.085 RESID 110 (E): CA 58.610 58.610 58.928 -0.318 RESID 110 (E): CB 28.879 28.879 29.226 -0.347 RESID 110 (E): H 7.260 7.260 7.875 -0.615 RESID 111 (K): N 114.020 114.020 116.640 -2.620 RESID 111 (K): HA 4.369 4.369 4.423 -0.054 RESID 111 (K): C 176.160 176.160 176.329 -0.169 RESID 111 (K): CA 55.440 55.440 56.493 -1.053 RESID 111 (K): CB 33.838 33.838 33.354 0.484 RESID 111 (K): H 6.950 6.950 7.235 -0.285 RESID 112 (D): N 123.600 123.600 121.758 1.842 RESID 112 (D): HA 4.424 4.424 5.045 -0.621 RESID 112 (D): C 173.950 173.950 175.723 -1.773 RESID 112 (D): CA 52.800 52.800 53.454 -0.654 RESID 112 (D): CB 40.035 40.035 41.723 -1.688 RESID 112 (D): H 7.850 7.850 8.068 -0.218 RESID 113 (A): N 126.190 126.190 122.090 4.100 RESID 113 (A): HA 4.013 4.013 4.312 -0.299 RESID 113 (A): C 180.040 180.040 178.470 1.570 RESID 113 (A): CA 54.909 54.909 54.298 0.611 RESID 113 (A): CB 18.769 18.769 18.712 0.057 RESID 113 (A): H 7.930 7.930 8.037 -0.107 RESID 114 (F): N 117.990 117.990 116.719 1.271 RESID 114 (F): HA 4.206 4.206 4.417 -0.210 RESID 114 (F): C 177.330 177.330 176.054 1.276 RESID 114 (F): CA 61.230 61.230 58.925 2.305 RESID 114 (F): CB 38.972 38.972 38.197 0.775 RESID 114 (F): H 8.270 8.270 8.130 0.140 RESID 115 (L): N 120.710 120.710 119.043 1.667 RESID 115 (L): HA 3.932 3.932 3.381 0.551 RESID 115 (L): C 179.100 179.100 178.270 0.830 RESID 115 (L): CA 57.370 57.370 56.441 0.929 RESID 115 (L): CB 41.816 41.816 41.721 0.095 RESID 115 (L): H 7.910 7.910 7.567 0.343 RESID 116 (L): N 119.340 119.340 119.718 -0.378 RESID 116 (L): HA 3.886 3.886 4.170 -0.284 RESID 116 (L): C 178.210 178.210 178.184 0.026 RESID 116 (L): CA 58.120 58.120 58.323 -0.203 RESID 116 (L): CB 40.930 40.930 42.308 -1.378 RESID 116 (L): H 8.560 8.560 7.604 0.956 RESID 117 (K): N 116.530 116.530 116.613 -0.083 RESID 117 (K): HA 3.849 3.849 3.955 -0.106 RESID 117 (K): C 179.500 179.500 177.827 1.673 RESID 117 (K): CA 59.620 59.620 59.383 0.237 RESID 117 (K): CB 31.474 31.474 32.370 -0.896 RESID 117 (K): H 7.700 7.700 8.514 -0.814 RESID 118 (H): N 117.150 117.150 115.717 1.433 RESID 118 (H): HA 3.943 3.943 4.359 -0.416 RESID 118 (H): CA 61.283 61.283 58.750 2.533 RESID 118 (H): CB 30.473 30.473 30.734 -0.261 RESID 118 (H): H 7.120 7.120 7.679 -0.559 RESID 119 (V): N 120.888 120.888 115.040 5.848 RESID 119 (V): HA 3.888 3.888 4.004 -0.116 RESID 119 (V): CA 61.451 61.451 64.045 -2.594 RESID 119 (V): CB 32.065 32.065 31.320 0.745 RESID 119 (V): H 8.005 8.005 7.408 0.597 RESID 124 (L): N 118.519 118.519 119.801 -1.282 RESID 124 (L): HA 3.095 3.095 4.304 -1.209 RESID 124 (L): CA 54.065 54.065 56.922 -2.857 RESID 124 (L): CB 42.407 42.407 42.705 -0.298 RESID 124 (L): H 7.413 7.413 8.293 -0.880 RESID 125 (G): N 108.897 108.897 105.186 3.711 RESID 125 (G): CA 45.953 45.953 45.720 0.233 RESID 125 (G): H 8.100 8.100 7.823 0.277 RESID 126 (Y): HA 4.464 4.464 4.324 0.140 RESID 126 (Y): C 176.920 176.920 175.894 1.026 RESID 126 (Y): CA 56.428 56.428 59.761 -3.333 RESID 127 (V): N 120.600 120.600 123.766 -3.166 RESID 127 (V): HA 4.188 4.188 4.213 -0.025 RESID 127 (V): CA 60.810 60.810 61.256 -0.446 RESID 127 (V): CB 35.611 35.611 32.525 3.086 RESID 127 (V): H 9.640 9.640 8.580 1.060 RESID 128 (S): N 119.600 119.600 123.148 -3.548 RESID 128 (S): HA 4.429 4.429 4.442 -0.013 RESID 128 (S): C 175.780 175.780 175.701 0.079 RESID 128 (S): CA 58.180 58.180 57.863 0.317 RESID 128 (S): CB 63.260 63.260 63.327 -0.067 RESID 128 (S): H 8.630 8.630 8.628 0.002 RESID 129 (V): N 129.140 129.140 126.165 2.975 RESID 129 (V): HA 3.586 3.586 3.616 -0.030 RESID 129 (V): CA 66.390 66.390 65.570 0.820 RESID 129 (V): CB 31.770 31.770 31.989 -0.219 RESID 129 (V): H 8.800 8.800 9.035 -0.235 RESID 130 (K): C 178.830 178.830 178.753 0.077 RESID 131 (L): N 122.480 122.480 120.757 1.723 RESID 131 (L): HA 3.959 3.959 4.213 -0.254 RESID 131 (L): C 180.140 180.140 178.236 1.904 RESID 131 (L): CA 58.060 58.060 57.183 0.877 RESID 131 (L): CB 41.520 41.520 41.751 -0.231 RESID 131 (L): H 7.470 7.470 7.556 -0.086 RESID 132 (L): N 118.680 118.680 117.986 0.694 RESID 132 (L): HA 3.954 3.954 3.870 0.084 RESID 132 (L): C 177.580 177.580 178.108 -0.528 RESID 132 (L): CA 58.096 58.096 57.871 0.225 RESID 132 (L): CB 41.628 41.628 41.259 0.369 RESID 132 (L): H 7.470 7.470 7.437 0.033 RESID 133 (T): N 112.120 112.120 109.212 2.908 RESID 133 (T): HA 3.938 3.938 3.843 0.095 RESID 133 (T): C 172.470 172.470 175.079 -2.609 RESID 133 (T): CA 65.560 65.560 64.522 1.038 RESID 133 (T): CB 69.490 69.490 68.757 0.733 RESID 133 (T): H 7.520 7.520 7.406 0.114 RESID 134 (S): N 113.230 113.230 115.359 -2.129 RESID 134 (S): HA 4.401 4.401 3.537 0.864 RESID 134 (S): C 174.450 174.450 174.269 0.181 RESID 134 (S): CA 58.730 58.730 58.307 0.423 RESID 134 (S): CB 64.471 64.471 62.803 1.668 RESID 134 (S): H 7.370 7.370 6.915 0.455 RESID 135 (F): N 124.420 124.420 124.743 -0.323 RESID 135 (F): HA 4.604 4.604 4.521 0.083 RESID 135 (F): CA 56.280 56.280 55.953 0.327 RESID 135 (F): CB 37.910 37.910 39.539 -1.629 RESID 135 (F): H 7.550 7.550 7.468 0.083 RESID 136 (K): HA 3.720 3.720 3.843 -0.123 RESID 136 (K): C 178.200 178.200 177.604 0.596 RESID 136 (K): CA 57.315 57.315 59.839 -2.524 RESID 136 (K): CB 32.656 32.656 32.180 0.476 RESID 137 (K): N 113.900 113.900 115.047 -1.147 RESID 137 (K): HA 4.091 4.091 3.937 0.154 RESID 137 (K): C 178.280 178.280 177.707 0.573 RESID 137 (K): CA 58.790 58.790 57.623 1.167 RESID 137 (K): CB 31.770 31.770 30.818 0.952 RESID 137 (K): H 7.990 7.990 6.879 1.111 RESID 138 (V): N 118.460 118.460 119.363 -0.903 RESID 138 (V): HA 3.740 3.740 3.889 -0.149 RESID 138 (V): C 177.590 177.590 177.575 0.015 RESID 138 (V): CA 66.010 66.010 65.016 0.994 RESID 138 (V): CB 31.179 31.179 32.574 -1.395 RESID 138 (V): H 7.840 7.840 7.682 0.158 RESID 139 (K): N 119.470 119.470 120.567 -1.097 RESID 139 (K): HA 4.662 4.662 4.461 0.201 RESID 139 (K): C 177.520 177.520 177.410 0.110 RESID 139 (K): CA 58.270 58.270 59.078 -0.807 RESID 139 (K): CB 30.588 30.588 31.678 -1.090 RESID 139 (K): H 7.800 7.800 8.318 -0.518 RESID 140 (H): N 114.770 114.770 117.481 -2.711 RESID 140 (H): HA 4.396 4.396 4.406 -0.010 RESID 140 (H): C 176.060 176.060 175.692 0.368 RESID 140 (H): CA 57.034 57.034 56.903 0.131 RESID 140 (H): CB 30.473 30.473 29.666 0.807 RESID 140 (H): H 7.220 7.220 8.074 -0.854 RESID 141 (L): N 119.310 119.310 119.535 -0.225 RESID 141 (L): HA 4.237 4.237 4.407 -0.170 RESID 141 (L): CA 55.790 55.790 56.396 -0.606 RESID 141 (L): CB 42.998 42.998 43.136 -0.138 RESID 141 (L): H 7.990 7.990 8.362 -0.372 RESID 142 (T): N 113.150 113.150 111.236 1.914 RESID 142 (T): HA 4.414 4.414 4.538 -0.124 RESID 142 (T): C 169.770 169.770 173.614 -3.844 RESID 142 (T): CA 61.770 61.770 60.221 1.549 RESID 142 (T): CB 69.040 69.040 70.489 -1.449 RESID 142 (T): H 8.280 8.280 7.977 0.303 RESID 143 (R): N 120.030 120.030 120.066 -0.036 RESID 143 (R): HA 4.627 4.627 4.260 0.367 RESID 143 (R): C 176.220 176.220 174.844 1.376 RESID 143 (R): CA 54.480 54.480 55.145 -0.665 RESID 143 (R): CB 30.588 30.588 30.342 0.246 RESID 143 (R): H 8.210 8.210 8.556 -0.346 RESID 144 (D): N 123.740 123.740 119.738 4.002 RESID 144 (D): HA 4.870 4.870 4.902 -0.032 RESID 144 (D): C 176.740 176.740 176.439 0.301 RESID 144 (D): CA 52.680 52.680 53.062 -0.382 RESID 144 (D): CB 43.589 43.589 41.073 2.516 RESID 144 (D): H 8.510 8.510 8.195 0.315 RESID 145 (W): N 127.670 127.670 122.691 4.979 RESID 145 (W): HA 4.524 4.524 4.461 0.063 RESID 145 (W): C 176.500 176.500 177.672 -1.172 RESID 145 (W): CA 56.133 56.133 60.090 -3.957 RESID 145 (W): CB 27.633 27.633 29.143 -1.510 RESID 145 (W): H 8.880 8.880 8.542 0.338 RESID 146 (R): N 121.190 121.190 117.852 3.338 RESID 146 (R): HA 4.724 4.724 4.231 0.492 RESID 146 (R): C 180.660 180.660 178.425 2.235 RESID 146 (R): CA 58.630 58.630 59.165 -0.535 RESID 146 (R): CB 27.929 27.929 28.880 -0.951 RESID 146 (R): H 7.640 7.640 8.321 -0.681 RESID 147 (T): N 120.360 120.360 116.803 3.557 RESID 147 (T): HA 4.694 4.694 4.320 0.374 RESID 147 (T): C 175.110 175.110 176.239 -1.129 RESID 147 (T): CA 67.658 67.658 66.921 0.736 RESID 147 (T): CB 70.314 70.314 68.175 2.139 RESID 147 (T): H 7.790 7.790 8.524 -0.734 RESID 148 (T): N 118.990 118.990 117.725 1.265 RESID 148 (T): HA 4.175 4.175 4.212 -0.037 RESID 148 (T): C 175.730 175.730 175.591 0.139 RESID 148 (T): CA 66.910 66.910 66.855 0.055 RESID 148 (T): CB 68.474 68.474 69.009 -0.535 RESID 148 (T): H 7.520 7.520 8.428 -0.908 RESID 149 (A): N 120.840 120.840 124.487 -3.647 RESID 149 (A): HA 3.836 3.836 4.140 -0.304 RESID 149 (A): C 178.510 178.510 178.938 -0.428 RESID 149 (A): CA 55.971 55.971 55.283 0.688 RESID 149 (A): CB 18.474 18.474 18.377 0.098 RESID 149 (A): H 8.750 8.750 8.224 0.526 RESID 150 (H): N 115.430 115.430 118.984 -3.554 RESID 150 (H): HA 3.972 3.972 4.253 -0.281 RESID 150 (H): C 177.730 177.730 177.484 0.246 RESID 150 (H): CA 60.221 60.221 59.216 1.005 RESID 150 (H): CB 31.535 31.535 30.217 1.318 RESID 150 (H): H 7.800 7.800 8.078 -0.278 RESID 151 (A): N 117.280 117.280 121.944 -4.664 RESID 151 (A): HA 4.148 4.148 4.260 -0.112 RESID 151 (A): C 178.660 178.660 180.290 -1.630 RESID 151 (A): CA 54.990 54.990 55.390 -0.400 RESID 151 (A): CB 19.849 19.849 18.245 1.604 RESID 151 (A): H 8.160 8.160 7.804 0.356 RESID 152 (L): N 112.510 112.510 120.395 -7.885 RESID 152 (L): HA 3.840 3.840 4.081 -0.241 RESID 152 (L): C 178.260 178.260 179.323 -1.063 RESID 152 (L): CA 56.750 56.750 56.781 -0.031 RESID 152 (L): CB 41.225 41.225 41.183 0.042 RESID 152 (L): H 7.830 7.830 7.750 0.080 RESID 153 (K): N 120.530 120.530 118.360 2.170 RESID 153 (K): HA 3.715 3.715 4.076 -0.361 RESID 153 (K): C 177.240 177.240 178.315 -1.075 RESID 153 (K): CA 59.120 59.120 59.097 0.022 RESID 153 (K): CB 31.179 31.179 32.152 -0.973 RESID 153 (K): H 7.500 7.500 7.906 -0.406 RESID 154 (Y): N 115.650 115.650 115.806 -0.156 RESID 154 (Y): HA 4.223 4.223 4.609 -0.386 RESID 154 (Y): C 176.010 176.010 175.177 0.833 RESID 154 (Y): CA 58.096 58.096 56.975 1.121 RESID 154 (Y): CB 36.848 36.848 38.072 -1.224 RESID 154 (Y): H 8.020 8.020 7.553 0.467 RESID 155 (S): N 113.770 113.770 117.960 -4.190 RESID 155 (S): HA 4.515 4.515 4.616 -0.101 RESID 155 (S): C 175.610 175.610 174.114 1.496 RESID 155 (S): CA 57.450 57.450 58.157 -0.707 RESID 155 (S): CB 64.370 64.370 63.324 1.046 RESID 155 (S): H 7.110 7.110 8.427 -1.317 RESID 156 (V): N 121.740 121.740 126.335 -4.595 RESID 156 (V): HA 4.447 4.447 4.110 0.337 RESID 156 (V): C 177.090 177.090 176.376 0.714 RESID 156 (V): CA 57.340 57.340 62.743 -5.403 RESID 156 (V): CB 31.770 31.770 32.284 -0.514 RESID 156 (V): H 9.150 9.150 8.623 0.527 RESID 157 (V): N 117.050 117.050 119.890 -2.840 RESID 157 (V): HA 4.173 4.173 3.869 0.304 RESID 157 (V): C 174.660 174.660 176.384 -1.724 RESID 157 (V): CA 62.346 62.346 63.818 -1.472 RESID 157 (V): CB 33.129 33.129 31.712 1.417 RESID 157 (V): H 7.500 7.500 8.091 -0.591 RESID 158 (L): N 120.750 120.750 116.512 4.238 RESID 158 (L): HA 4.979 4.979 4.381 0.598 RESID 158 (L): C 175.570 175.570 176.047 -0.477 RESID 158 (L): CA 52.550 52.550 52.843 -0.293 RESID 158 (L): CB 42.691 42.691 43.437 -0.746 RESID 158 (L): H 7.570 7.570 7.404 0.166 RESID 159 (E): N 119.030 119.030 121.483 -2.453 RESID 159 (E): HA 4.644 4.644 4.455 0.189 RESID 159 (E): CA 53.846 53.846 54.988 -1.142 RESID 159 (E): CB 33.838 33.838 29.827 4.011 RESID 159 (E): H 8.990 8.990 8.148 0.842 RESID 160 (L): N 125.630 125.630 125.487 0.143 RESID 160 (L): HA 5.129 5.129 4.683 0.446 RESID 160 (L): C 178.400 178.400 176.539 1.861 RESID 160 (L): CA 53.846 53.846 53.951 -0.105 RESID 160 (L): CB 45.362 45.362 44.223 1.139 RESID 160 (L): H 8.510 8.510 8.062 0.448 RESID 161 (N): N 120.300 120.300 118.822 1.478 RESID 161 (N): HA 4.538 4.538 4.820 -0.282 RESID 161 (N): C 176.730 176.730 176.640 0.090 RESID 161 (N): CA 51.722 51.722 53.355 -1.633 RESID 161 (N): CB 37.088 37.088 40.530 -3.442 RESID 161 (N): H 8.410 8.410 8.403 0.007 RESID 162 (E): N 117.630 117.630 121.511 -3.881 RESID 162 (E): HA 3.939 3.939 4.057 -0.118 RESID 162 (E): C 176.930 176.930 176.702 0.228 RESID 162 (E): CA 60.290 60.290 59.007 1.283 RESID 162 (E): CB 29.111 29.111 29.316 -0.205 RESID 162 (E): H 8.790 8.790 8.839 -0.049 RESID 163 (D): N 114.240 114.240 118.487 -4.247 RESID 163 (D): HA 4.424 4.424 4.587 -0.163 RESID 163 (D): C 175.510 175.510 174.982 0.528 RESID 163 (D): CA 52.253 52.253 53.798 -1.545 RESID 163 (D): CB 40.043 40.043 40.166 -0.123 RESID 163 (D): H 7.100 7.100 7.858 -0.758 RESID 164 (H): N 111.800 111.800 115.352 -3.552 RESID 164 (H): HA 4.072 4.072 4.303 -0.231 RESID 164 (H): C 172.300 172.300 174.396 -2.096 RESID 164 (H): CA 56.503 56.503 57.044 -0.541 RESID 164 (H): CB 27.286 27.286 27.519 -0.233 RESID 164 (H): H 7.590 7.590 8.331 -0.741 RESID 165 (R): N 112.090 112.090 114.807 -2.717 RESID 165 (R): HA 4.283 4.283 4.268 0.016 RESID 165 (R): C 176.390 176.390 175.977 0.413 RESID 165 (R): CA 57.010 57.010 57.726 -0.716 RESID 165 (R): CB 31.474 31.474 31.392 0.082 RESID 165 (R): H 8.140 8.140 8.299 -0.159 RESID 166 (K): N 119.650 119.650 116.927 2.723 RESID 166 (K): HA 5.097 5.097 5.261 -0.164 RESID 166 (K): C 172.600 172.600 175.313 -2.713 RESID 166 (K): CA 54.460 54.460 53.834 0.626 RESID 166 (K): CB 37.088 37.088 36.436 0.652 RESID 166 (K): H 8.260 8.260 7.509 0.751 RESID 167 (V): N 118.850 118.850 121.330 -2.480 RESID 167 (V): HA 5.393 5.393 4.531 0.862 RESID 167 (V): C 171.490 171.490 173.432 -1.942 RESID 167 (V): CA 58.470 58.470 61.296 -2.826 RESID 167 (V): CB 35.785 35.785 33.366 2.419 RESID 167 (V): H 9.300 9.300 8.952 0.348 RESID 168 (R): N 123.130 123.130 126.546 -3.416 RESID 168 (R): HA 4.922 4.922 4.464 0.458 RESID 168 (R): C 174.150 174.150 173.838 0.312 RESID 168 (R): CA 52.910 52.910 53.298 -0.388 RESID 168 (R): CB 34.134 34.134 33.819 0.315 RESID 168 (R): H 8.800 8.800 8.711 0.089 RESID 169 (R): N 121.510 121.510 120.551 0.959 RESID 169 (R): HA 4.429 4.429 4.257 0.172 RESID 169 (R): C 177.450 177.450 175.810 1.640 RESID 169 (R): CA 55.750 55.750 54.727 1.023 RESID 169 (R): CB 31.770 31.770 30.554 1.216 RESID 169 (R): H 9.140 9.140 8.503 0.637 RESID 170 (T): N 115.680 115.680 110.713 4.967 RESID 170 (T): HA 3.886 3.886 4.352 -0.466 RESID 170 (T): CA 64.300 64.300 62.519 1.781 RESID 170 (T): CB 68.590 68.590 69.366 -0.776 RESID 170 (T): H 8.090 8.090 8.064 0.026 RESID 171 (T): N 115.790 115.790 115.180 0.610 RESID 171 (T): HA 4.412 4.412 4.727 -0.315 RESID 171 (T): CA 58.920 58.920 59.330 -0.409 RESID 171 (T): CB 68.720 68.720 69.117 -0.397 RESID 171 (T): H 7.640 7.640 7.777 -0.137 RESID 172 (P): HA 4.217 4.217 4.667 -0.450 RESID 172 (P): CA 59.974 59.974 63.180 -3.206 RESID 172 (P): CB 32.065 32.065 32.400 -0.335 RESID 173 (V): N 126.160 126.160 119.402 6.758 RESID 173 (V): HA 4.241 4.241 4.486 -0.245 RESID 173 (V): CA 60.060 60.060 57.960 2.100 RESID 173 (V): CB 32.065 32.065 31.982 0.083 RESID 173 (V): H 8.650 8.650 7.815 0.835 RESID 174 (P): HA 4.122 4.122 4.225 -0.103 RESID 174 (P): CA 59.383 59.383 63.117 -3.734 RESID 174 (P): CB 31.770 31.770 31.927 -0.157 RESID 175 (L): N 117.660 117.660 116.304 1.356 RESID 175 (L): HA 3.964 3.964 4.588 -0.624 RESID 175 (L): C 177.820 177.820 176.083 1.737 RESID 175 (L): CA 54.930 54.930 54.708 0.222 RESID 175 (L): CB 41.520 41.520 42.997 -1.477 RESID 175 (L): H 7.690 7.690 7.786 -0.096 RESID 176 (F): N 126.420 126.420 111.966 14.454 RESID 176 (F): HA 4.830 4.830 5.086 -0.256 RESID 176 (F): CA 56.870 56.870 54.161 2.709 RESID 176 (F): CB 38.270 38.270 39.314 -1.044 RESID 176 (F): H 9.010 9.010 6.968 2.042 RESID 177 (P): HA 4.278 4.278 4.367 -0.089 RESID 177 (P): C 177.740 177.740 177.351 0.389 RESID 177 (P): CA 65.002 65.002 64.211 0.791 RESID 177 (P): CB 32.067 32.067 32.708 -0.641 RESID 178 (N): N 114.410 114.410 114.883 -0.473 RESID 178 (N): HA 4.582 4.582 4.732 -0.150 RESID 178 (N): C 175.590 175.590 177.663 -2.073 RESID 178 (N): CA 53.315 53.315 54.443 -1.127 RESID 178 (N): CB 37.384 37.384 38.887 -1.503 RESID 178 (N): H 8.650 8.650 8.372 0.278 RESID 179 (E): N 129.180 129.180 119.965 9.215 RESID 179 (E): HA 4.144 4.144 4.212 -0.068 RESID 179 (E): CA 57.565 57.565 58.158 -0.593 RESID 179 (E): CB 30.883 30.883 29.948 0.935 RESID 179 (E): H 7.820 7.820 8.444 -0.624 RESID 180 (N): N 119.300 119.300 115.859 3.441 RESID 180 (N): HA 4.670 4.670 4.796 -0.126 RESID 180 (N): C 174.630 174.630 174.119 0.511 RESID 180 (N): CA 52.890 52.890 53.141 -0.251 RESID 180 (N): CB 38.861 38.861 38.748 0.113 RESID 180 (N): H 8.330 8.330 7.975 0.355 RESID 181 (L): N 123.830 123.830 123.235 0.595 RESID 181 (L): HA 4.547 4.547 4.573 -0.026 RESID 181 (L): CA 52.980 52.980 57.089 -4.109 RESID 181 (L): CB 41.520 41.520 41.251 0.269 RESID 181 (L): H 8.140 8.140 8.398 -0.258 RESID 182 (P): C 176.300 176.300 176.244 0.056 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.955 ----- RESID 73 (G): -3.742 ----- 1.156 -0.384 ----- 0.012 RESID 74 (G): 0.194 ----- 0.959 -0.383 ----- -0.065 RESID 75 (E): 1.135 -0.319 0.459 1.254 0.040 0.028 RESID 76 (N): -0.469 -0.208 1.619 0.384 -0.178 0.049 RESID 77 (E): 2.953 -0.190 1.574 0.537 -1.370 0.446 RESID 78 (R): -2.764 -0.209 -0.238 -0.683 -1.192 -0.139 RESID 79 (E): 5.504 -0.223 3.034 0.073 -0.858 0.328 RESID 80 (D): 2.453 -0.045 0.288 0.096 -0.549 0.272 RESID 81 (L): -0.237 -0.025 ----- -1.115 -0.108 0.218 RESID 82 (E): 5.066 -0.096 ----- 1.919 -0.936 0.075 RESID 84 (E): 1.990 -0.155 -1.331 -0.396 ----- 0.127 RESID 85 (W): 3.649 -0.355 -1.195 3.330 -0.515 0.086 RESID 86 (K): -2.188 -0.164 ----- -2.154 0.838 -1.224 RESID 87 (P): ----- -1.424 ----- 3.154 -1.968 ----- RESID 88 (P): ----- -0.511 -1.091 2.445 -0.369 ----- RESID 89 (D): -0.501 -0.403 -1.824 -0.163 -1.210 -0.442 RESID 90 (E): -3.958 -0.133 0.825 0.530 0.473 -0.280 RESID 91 (E): -0.527 -0.077 -0.315 0.039 -0.040 -0.428 RESID 92 (L): 2.653 -0.139 0.136 0.842 -0.688 0.110 RESID 93 (I): -2.098 -0.223 0.509 1.357 0.348 0.724 RESID 94 (K): -1.786 -0.225 -0.462 -0.053 -1.258 -0.999 RESID 95 (K): -3.135 0.014 1.434 0.919 1.086 0.198 RESID 96 (L): 0.144 -0.108 -0.591 0.214 1.143 0.690 RESID 97 (V): 0.886 -0.428 0.479 2.818 -0.171 0.914 RESID 98 (D): -1.289 -0.093 1.408 -0.295 -0.940 0.496 RESID 99 (Q): -0.739 -0.154 -0.891 -0.911 0.740 -0.112 RESID 100 (I): -1.882 -0.089 0.295 1.261 -0.067 1.030 RESID 101 (E): -0.214 -0.187 1.574 1.738 -1.445 1.322 RESID 102 (F): 0.478 -0.120 1.705 2.124 -2.401 0.086 RESID 103 (Y): -3.289 -0.116 0.127 -1.507 -1.670 -0.915 RESID 104 (F): -3.412 0.698 -0.997 1.650 1.652 0.015 RESID 105 (S): 1.505 0.234 0.256 1.040 0.489 0.620 RESID 106 (D): -1.255 0.395 0.588 1.212 -0.703 0.797 RESID 107 (E): -0.518 -0.422 1.312 1.432 -0.099 -0.126 RESID 108 (N): -1.695 -0.196 0.435 2.264 1.483 -0.535 RESID 109 (L): -1.763 -0.198 -2.624 -0.268 0.521 0.653 RESID 110 (E): -2.919 -1.632 0.085 -0.318 -0.347 -0.615 RESID 111 (K): -2.620 -0.054 -0.169 -1.053 0.484 -0.285 RESID 112 (D): 1.842 -0.621 -1.773 -0.654 -1.688 -0.218 RESID 113 (A): 4.100 -0.299 1.570 0.611 0.057 -0.107 RESID 114 (F): 1.271 -0.210 1.276 2.305 0.775 0.140 RESID 115 (L): 1.667 0.551 0.830 0.929 0.095 0.343 RESID 116 (L): -0.378 -0.284 0.026 -0.203 -1.378 0.956 RESID 117 (K): -0.083 -0.106 1.673 0.237 -0.896 -0.814 RESID 118 (H): 1.433 -0.416 ----- 2.533 -0.261 -0.559 RESID 119 (V): 5.848 -0.116 ----- -2.594 0.745 0.597 RESID 124 (L): -1.282 -1.209 ----- -2.857 -0.298 -0.880 RESID 125 (G): 3.711 ----- ----- 0.233 ----- 0.277 RESID 126 (Y): ----- 0.140 1.026 -3.333 ----- ----- RESID 127 (V): -3.166 -0.025 ----- -0.446 3.086 1.060 RESID 128 (S): -3.548 -0.013 0.079 0.317 -0.067 0.002 RESID 129 (V): 2.975 -0.030 ----- 0.820 -0.219 -0.235 RESID 130 (K): ----- ----- 0.077 ----- ----- ----- RESID 131 (L): 1.723 -0.254 1.904 0.877 -0.231 -0.086 RESID 132 (L): 0.694 0.084 -0.528 0.225 0.369 0.033 RESID 133 (T): 2.908 0.095 -2.609 1.038 0.733 0.114 RESID 134 (S): -2.129 0.864 0.181 0.423 1.668 0.455 RESID 135 (F): -0.323 0.083 ----- 0.327 -1.629 0.083 RESID 136 (K): ----- -0.123 0.596 -2.524 0.476 ----- RESID 137 (K): -1.147 0.154 0.573 1.167 0.952 1.111 RESID 138 (V): -0.903 -0.149 0.015 0.994 -1.395 0.158 RESID 139 (K): -1.097 0.201 0.110 -0.807 -1.090 -0.518 RESID 140 (H): -2.711 -0.010 0.368 0.131 0.807 -0.854 RESID 141 (L): -0.225 -0.170 ----- -0.606 -0.138 -0.372 RESID 142 (T): 1.914 -0.124 -3.844 1.549 -1.449 0.303 RESID 143 (R): -0.036 0.367 1.376 -0.665 0.246 -0.346 RESID 144 (D): 4.002 -0.032 0.301 -0.382 2.516 0.315 RESID 145 (W): 4.979 0.063 -1.172 -3.957 -1.510 0.338 RESID 146 (R): 3.338 0.492 2.235 -0.535 -0.951 -0.681 RESID 147 (T): 3.557 0.374 -1.129 0.736 2.139 -0.734 RESID 148 (T): 1.265 -0.037 0.139 0.055 -0.535 -0.908 RESID 149 (A): -3.647 -0.304 -0.428 0.688 0.098 0.526 RESID 150 (H): -3.554 -0.281 0.246 1.005 1.318 -0.278 RESID 151 (A): -4.664 -0.112 -1.630 -0.400 1.604 0.356 RESID 152 (L): -7.885 -0.241 -1.063 -0.031 0.042 0.080 RESID 153 (K): 2.170 -0.361 -1.075 0.022 -0.973 -0.406 RESID 154 (Y): -0.156 -0.386 0.833 1.121 -1.224 0.467 RESID 155 (S): -4.190 -0.101 1.496 -0.707 1.046 -1.317 RESID 156 (V): -4.595 0.337 0.714 -5.403 -0.514 0.527 RESID 157 (V): -2.840 0.304 -1.724 -1.472 1.417 -0.591 RESID 158 (L): 4.238 0.598 -0.477 -0.293 -0.746 0.166 RESID 159 (E): -2.453 0.189 ----- -1.142 4.011 0.842 RESID 160 (L): 0.143 0.446 1.861 -0.105 1.139 0.448 RESID 161 (N): 1.478 -0.282 0.090 -1.633 -3.442 0.007 RESID 162 (E): -3.881 -0.118 0.228 1.283 -0.205 -0.049 RESID 163 (D): -4.247 -0.163 0.528 -1.545 -0.123 -0.758 RESID 164 (H): -3.552 -0.231 -2.096 -0.541 -0.233 -0.741 RESID 165 (R): -2.717 0.016 0.413 -0.716 0.082 -0.159 RESID 166 (K): 2.723 -0.164 -2.713 0.626 0.652 0.751 RESID 167 (V): -2.480 0.862 -1.942 -2.826 2.419 0.348 RESID 168 (R): -3.416 0.458 0.312 -0.388 0.315 0.089 RESID 169 (R): 0.959 0.172 1.640 1.023 1.216 0.637 RESID 170 (T): 4.967 -0.466 ----- 1.781 -0.776 0.026 RESID 171 (T): 0.610 -0.315 ----- -0.409 -0.397 -0.137 RESID 172 (P): ----- -0.450 ----- -3.206 -0.335 ----- RESID 173 (V): 6.758 -0.245 ----- 2.100 0.083 0.835 RESID 174 (P): ----- -0.103 ----- -3.734 -0.157 ----- RESID 175 (L): 1.356 -0.624 1.737 0.222 -1.477 -0.096 RESID 176 (F): 14.454 -0.256 ----- 2.709 -1.044 2.042 RESID 177 (P): ----- -0.089 0.389 0.791 -0.641 ----- RESID 178 (N): -0.473 -0.150 -2.073 -1.127 -1.503 0.278 RESID 179 (E): 9.215 -0.068 ----- -0.593 0.935 -0.624 RESID 180 (N): 3.441 -0.126 0.511 -0.251 0.113 0.355 RESID 181 (L): 0.595 -0.026 ----- -4.109 0.269 -0.258 RESID 182 (P): ----- ----- 0.056 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.326 ppm Count: 96 Average Difference: -0.148 +/- 3.340 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 107 Average Difference: 0.100 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 84 Average Difference: -0.091 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.605 ppm Count: 104 Average Difference: -0.041 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 100 Average Difference: -0.024 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 96 Average Difference: -0.057 +/- 0.585 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.608 -0.268 RESID 71 (A): CA 54.633 54.633 51.549 3.084 RESID 71 (A): CB 18.769 18.769 20.773 -2.004 RESID 72 (S): CB 71.097 71.097 63.857 7.240 RESID 73 (G): N 111.220 111.220 110.403 0.817 RESID 73 (G): C 174.830 174.830 173.312 1.518 RESID 73 (G): CA 45.362 45.362 45.154 0.208 RESID 73 (G): H 8.490 8.490 8.401 0.089 RESID 74 (G): N 108.920 108.920 107.395 1.525 RESID 74 (G): C 174.590 174.590 174.453 0.137 RESID 74 (G): CA 44.475 44.475 44.721 -0.246 RESID 74 (G): H 8.310 8.310 8.090 0.220 RESID 75 (E): N 120.660 120.660 119.752 0.908 RESID 75 (E): HA 4.199 4.199 4.376 -0.177 RESID 75 (E): C 176.640 176.640 175.884 0.756 RESID 75 (E): CA 57.065 57.065 56.693 0.372 RESID 75 (E): CB 29.702 29.702 30.541 -0.839 RESID 75 (E): H 8.520 8.520 8.219 0.301 RESID 76 (N): N 118.870 118.870 120.051 -1.181 RESID 76 (N): HA 4.611 4.611 4.743 -0.132 RESID 76 (N): C 175.310 175.310 173.789 1.521 RESID 76 (N): CA 53.315 53.315 53.384 -0.069 RESID 76 (N): CB 38.441 38.441 39.509 -1.068 RESID 76 (N): H 8.510 8.510 8.447 0.063 RESID 77 (E): N 121.120 121.120 122.719 -1.599 RESID 77 (E): HA 4.217 4.217 4.428 -0.211 RESID 77 (E): C 176.880 176.880 175.816 1.064 RESID 77 (E): CA 56.920 56.920 56.976 -0.056 RESID 77 (E): CB 29.997 29.997 30.414 -0.417 RESID 77 (E): H 8.310 8.310 8.592 -0.282 RESID 78 (R): N 121.400 121.400 123.721 -2.321 RESID 78 (R): HA 4.278 4.278 4.411 -0.133 RESID 78 (R): C 176.390 176.390 175.755 0.635 RESID 78 (R): CA 56.220 56.220 56.633 -0.413 RESID 78 (R): CB 30.293 30.293 31.361 -1.068 RESID 78 (R): H 8.290 8.290 8.505 -0.215 RESID 79 (E): N 122.330 122.330 117.495 4.835 RESID 79 (E): HA 4.234 4.234 4.351 -0.117 RESID 79 (E): C 177.750 177.750 175.071 2.679 RESID 79 (E): CA 56.590 56.590 57.035 -0.445 RESID 79 (E): CB 30.130 30.130 29.575 0.555 RESID 79 (E): H 8.500 8.500 8.352 0.148 RESID 80 (D): N 121.420 121.420 118.306 3.114 RESID 80 (D): HA 4.558 4.558 4.649 -0.091 RESID 80 (D): C 176.220 176.220 175.228 0.992 RESID 80 (D): CA 54.250 54.250 54.511 -0.261 RESID 80 (D): CB 40.930 40.930 41.671 -0.741 RESID 80 (D): H 8.470 8.470 8.411 0.059 RESID 81 (L): N 122.090 122.090 123.658 -1.568 RESID 81 (L): HA 4.279 4.279 4.219 0.060 RESID 81 (L): CA 55.120 55.120 55.235 -0.115 RESID 81 (L): CB 42.407 42.407 39.555 2.852 RESID 81 (L): H 8.130 8.130 8.244 -0.114 RESID 82 (E): N 121.387 121.387 121.589 -0.202 RESID 82 (E): HA 4.286 4.286 4.018 0.268 RESID 82 (E): CA 58.769 58.769 57.410 1.359 RESID 82 (E): CB 29.997 29.997 30.284 -0.287 RESID 82 (E): H 8.395 8.395 8.270 0.125 RESID 84 (E): N 122.202 122.202 122.695 -0.493 RESID 84 (E): HA 4.233 4.233 4.499 -0.266 RESID 84 (E): C 174.970 174.970 175.632 -0.662 RESID 84 (E): CA 55.769 55.769 55.735 0.034 RESID 84 (E): H 8.441 8.441 8.331 0.110 RESID 85 (W): N 125.675 125.675 126.630 -0.955 RESID 85 (W): HA 4.199 4.199 4.503 -0.304 RESID 85 (W): C 174.920 174.920 176.021 -1.101 RESID 85 (W): CA 59.159 59.159 57.279 1.880 RESID 85 (W): CB 28.879 28.879 30.088 -1.209 RESID 85 (W): H 8.384 8.384 8.559 -0.175 RESID 86 (K): N 127.860 127.860 129.396 -1.536 RESID 86 (K): HA 4.177 4.177 4.080 0.097 RESID 86 (K): CA 52.090 52.090 54.313 -2.223 RESID 86 (K): CB 33.543 33.543 32.390 1.153 RESID 86 (K): H 7.190 7.190 8.020 -0.830 RESID 87 (P): HA 3.192 3.192 3.612 -0.420 RESID 87 (P): CA 64.610 64.610 60.911 3.699 RESID 87 (P): CB 29.702 29.702 31.284 -1.582 RESID 88 (P): HA 3.826 3.826 4.415 -0.589 RESID 88 (P): C 174.710 174.710 176.256 -1.546 RESID 88 (P): CA 64.906 64.906 62.759 2.147 RESID 88 (P): CB 32.065 32.065 32.501 -0.436 RESID 89 (D): N 117.210 117.210 115.905 1.305 RESID 89 (D): HA 4.417 4.417 4.621 -0.204 RESID 89 (D): C 175.760 175.760 177.341 -1.581 RESID 89 (D): CA 52.784 52.784 52.078 0.706 RESID 89 (D): CB 41.628 41.628 41.346 0.282 RESID 89 (D): H 7.890 7.890 8.297 -0.407 RESID 90 (E): N 117.530 117.530 119.776 -2.246 RESID 90 (E): HA 3.701 3.701 3.844 -0.143 RESID 90 (E): C 178.630 178.630 178.083 0.547 RESID 90 (E): CA 60.230 60.230 59.308 0.922 RESID 90 (E): CB 29.411 29.411 29.028 0.383 RESID 90 (E): H 8.560 8.560 8.721 -0.161 RESID 91 (E): N 119.410 119.410 120.185 -0.775 RESID 91 (E): HA 3.977 3.977 4.041 -0.064 RESID 91 (E): C 178.650 178.650 178.974 -0.324 RESID 91 (E): CA 59.159 59.159 59.147 0.012 RESID 91 (E): CB 28.847 28.847 29.064 -0.217 RESID 91 (E): H 8.210 8.210 8.515 -0.305 RESID 92 (L): N 122.690 122.690 119.677 3.013 RESID 92 (L): HA 4.141 4.141 4.254 -0.113 RESID 92 (L): C 178.980 178.980 178.774 0.206 RESID 92 (L): CA 57.565 57.565 56.894 0.671 RESID 92 (L): CB 40.930 40.930 41.699 -0.769 RESID 92 (L): H 7.900 7.900 7.682 0.218 RESID 93 (I): N 118.640 118.640 121.600 -2.960 RESID 93 (I): HA 3.440 3.440 3.676 -0.236 RESID 93 (I): C 178.500 178.500 178.032 0.468 RESID 93 (I): CA 66.770 66.770 65.753 1.017 RESID 93 (I): CB 37.910 37.910 37.636 0.274 RESID 93 (I): H 8.390 8.390 7.566 0.824 RESID 94 (K): N 117.950 117.950 120.284 -2.334 RESID 94 (K): HA 3.841 3.841 3.983 -0.142 RESID 94 (K): C 178.660 178.660 179.031 -0.371 RESID 94 (K): CA 59.540 59.540 60.186 -0.646 RESID 94 (K): CB 30.980 30.980 32.295 -1.315 RESID 94 (K): H 7.560 7.560 8.639 -1.079 RESID 95 (K): N 116.640 116.640 119.986 -3.346 RESID 95 (K): HA 4.094 4.094 4.013 0.081 RESID 95 (K): C 180.510 180.510 178.876 1.634 RESID 95 (K): CA 59.750 59.750 59.638 0.112 RESID 95 (K): CB 33.247 33.247 32.463 0.784 RESID 95 (K): H 7.660 7.660 7.428 0.232 RESID 96 (L): N 120.810 120.810 120.162 0.648 RESID 96 (L): HA 3.914 3.914 4.027 -0.113 RESID 96 (L): C 178.490 178.490 179.280 -0.790 RESID 96 (L): CA 58.590 58.590 58.381 0.209 RESID 96 (L): CB 43.293 43.293 42.167 1.126 RESID 96 (L): H 8.510 8.510 7.793 0.717 RESID 97 (V): N 119.720 119.720 119.791 -0.071 RESID 97 (V): HA 3.250 3.250 3.645 -0.395 RESID 97 (V): C 177.990 177.990 176.779 1.211 RESID 97 (V): CA 68.189 68.189 66.466 1.723 RESID 97 (V): CB 31.179 31.179 32.001 -0.822 RESID 97 (V): H 8.840 8.840 8.393 0.447 RESID 98 (D): N 117.970 117.970 118.032 -0.062 RESID 98 (D): HA 4.345 4.345 4.381 -0.036 RESID 98 (D): C 179.880 179.880 178.729 1.151 RESID 98 (D): CA 57.034 57.034 57.233 -0.199 RESID 98 (D): CB 40.035 40.035 40.909 -0.874 RESID 98 (D): H 8.420 8.420 8.163 0.257 RESID 99 (Q): N 118.030 118.030 118.495 -0.465 RESID 99 (Q): HA 4.045 4.045 4.228 -0.183 RESID 99 (Q): C 177.980 177.980 178.612 -0.632 RESID 99 (Q): CA 57.600 57.600 58.463 -0.863 RESID 99 (Q): CB 29.406 29.406 28.587 0.819 RESID 99 (Q): H 7.920 7.920 8.147 -0.227 RESID 100 (I): N 119.140 119.140 120.901 -1.761 RESID 100 (I): HA 4.069 4.069 4.194 -0.125 RESID 100 (I): C 178.690 178.690 178.191 0.499 RESID 100 (I): CA 65.190 65.190 63.880 1.310 RESID 100 (I): CB 36.497 36.497 36.751 -0.254 RESID 100 (I): H 8.660 8.660 7.674 0.986 RESID 101 (E): N 119.410 119.410 119.345 0.065 RESID 101 (E): HA 3.856 3.856 4.016 -0.160 RESID 101 (E): C 180.210 180.210 177.549 2.661 RESID 101 (E): CA 61.400 61.400 59.755 1.645 RESID 101 (E): CB 28.224 28.224 29.593 -1.369 RESID 101 (E): H 9.220 9.220 8.063 1.157 RESID 102 (F): N 118.190 118.190 116.901 1.289 RESID 102 (F): HA 4.247 4.247 4.377 -0.130 RESID 102 (F): C 179.540 179.540 177.677 1.863 RESID 102 (F): CA 62.346 62.346 59.959 2.387 RESID 102 (F): CB 37.379 37.379 39.942 -2.563 RESID 102 (F): H 7.720 7.720 7.603 0.117 RESID 103 (Y): N 120.220 120.220 123.298 -3.078 RESID 103 (Y): HA 4.248 4.248 4.203 0.045 RESID 103 (Y): C 176.620 176.620 176.453 0.167 RESID 103 (Y): CA 59.159 59.159 60.695 -1.536 RESID 103 (Y): CB 36.316 36.316 38.001 -1.685 RESID 103 (Y): H 7.860 7.860 8.666 -0.806 RESID 104 (F): N 112.310 112.310 115.122 -2.812 RESID 104 (F): HA 4.257 4.257 3.534 0.723 RESID 104 (F): C 173.850 173.850 175.267 -1.417 RESID 104 (F): CA 59.500 59.500 58.423 1.077 RESID 104 (F): CB 40.339 40.339 38.697 1.642 RESID 104 (F): H 7.530 7.530 8.075 -0.545 RESID 105 (S): N 117.570 117.570 115.776 1.794 RESID 105 (S): HA 4.299 4.299 4.217 0.082 RESID 105 (S): C 174.770 174.770 175.470 -0.700 RESID 105 (S): CA 58.720 58.720 58.022 0.698 RESID 105 (S): CB 64.680 64.680 64.420 0.260 RESID 105 (S): H 7.700 7.700 7.181 0.519 RESID 106 (D): N 123.930 123.930 127.429 -3.499 RESID 106 (D): HA 4.355 4.355 4.180 0.175 RESID 106 (D): C 178.370 178.370 177.977 0.393 RESID 106 (D): CA 58.530 58.530 57.724 0.806 RESID 106 (D): CB 39.504 39.504 40.777 -1.273 RESID 106 (D): H 9.350 9.350 8.790 0.560 RESID 107 (E): N 117.090 117.090 116.123 0.967 RESID 107 (E): HA 3.875 3.875 4.188 -0.313 RESID 107 (E): C 178.540 178.540 178.565 -0.025 RESID 107 (E): CA 59.159 59.159 58.281 0.878 RESID 107 (E): CB 28.879 28.879 29.224 -0.345 RESID 107 (E): H 8.510 8.510 8.466 0.044 RESID 108 (N): N 114.920 114.920 117.426 -2.506 RESID 108 (N): HA 4.395 4.395 4.549 -0.154 RESID 108 (N): C 177.350 177.350 177.294 0.056 RESID 108 (N): CA 56.503 56.503 54.533 1.970 RESID 108 (N): CB 40.035 40.035 38.724 1.311 RESID 108 (N): H 7.370 7.370 8.027 -0.657 RESID 109 (L): N 119.790 119.790 121.077 -1.287 RESID 109 (L): HA 3.832 3.832 3.909 -0.077 RESID 109 (L): C 176.640 176.640 179.502 -2.862 RESID 109 (L): CA 58.380 58.380 58.691 -0.311 RESID 109 (L): CB 41.816 41.816 41.432 0.384 RESID 109 (L): H 8.810 8.810 8.172 0.638 RESID 110 (E): N 114.190 114.190 115.483 -1.293 RESID 110 (E): HA 2.753 2.753 4.535 -1.782 RESID 110 (E): C 177.170 177.170 177.223 -0.053 RESID 110 (E): CA 58.610 58.610 58.886 -0.276 RESID 110 (E): CB 28.879 28.879 29.398 -0.519 RESID 110 (E): H 7.260 7.260 7.923 -0.663 RESID 111 (K): N 114.020 114.020 116.167 -2.147 RESID 111 (K): HA 4.369 4.369 4.418 -0.049 RESID 111 (K): C 176.160 176.160 175.859 0.301 RESID 111 (K): CA 55.440 55.440 56.137 -0.697 RESID 111 (K): CB 33.838 33.838 33.456 0.382 RESID 111 (K): H 6.950 6.950 7.284 -0.334 RESID 112 (D): N 123.600 123.600 121.244 2.356 RESID 112 (D): HA 4.424 4.424 3.765 0.659 RESID 112 (D): C 173.950 173.950 175.526 -1.576 RESID 112 (D): CA 52.800 52.800 53.019 -0.219 RESID 112 (D): CB 40.035 40.035 41.653 -1.617 RESID 112 (D): H 7.850 7.850 7.782 0.068 RESID 113 (A): N 126.190 126.190 121.649 4.541 RESID 113 (A): HA 4.013 4.013 4.077 -0.064 RESID 113 (A): C 180.040 180.040 178.936 1.104 RESID 113 (A): CA 54.909 54.909 54.547 0.362 RESID 113 (A): CB 18.769 18.769 18.498 0.270 RESID 113 (A): H 7.930 7.930 8.011 -0.081 RESID 114 (F): N 117.990 117.990 114.858 3.132 RESID 114 (F): HA 4.206 4.206 4.297 -0.091 RESID 114 (F): C 177.330 177.330 176.447 0.883 RESID 114 (F): CA 61.230 61.230 58.974 2.256 RESID 114 (F): CB 38.972 38.972 37.644 1.328 RESID 114 (F): H 8.270 8.270 7.084 1.186 RESID 115 (L): N 120.710 120.710 118.615 2.095 RESID 115 (L): HA 3.932 3.932 3.652 0.280 RESID 115 (L): C 179.100 179.100 177.383 1.717 RESID 115 (L): CA 57.370 57.370 55.986 1.384 RESID 115 (L): CB 41.816 41.816 42.127 -0.311 RESID 115 (L): H 7.910 7.910 7.010 0.900 RESID 116 (L): N 119.340 119.340 118.010 1.330 RESID 116 (L): HA 3.886 3.886 4.185 -0.299 RESID 116 (L): C 178.210 178.210 179.323 -1.113 RESID 116 (L): CA 58.120 58.120 57.123 0.997 RESID 116 (L): CB 40.930 40.930 42.142 -1.212 RESID 116 (L): H 8.560 8.560 7.286 1.274 RESID 117 (K): N 116.530 116.530 119.319 -2.789 RESID 117 (K): HA 3.849 3.849 4.055 -0.206 RESID 117 (K): C 179.500 179.500 179.115 0.385 RESID 117 (K): CA 59.620 59.620 58.363 1.257 RESID 117 (K): CB 31.474 31.474 31.531 -0.057 RESID 117 (K): H 7.700 7.700 8.118 -0.418 RESID 118 (H): N 117.150 117.150 118.394 -1.244 RESID 118 (H): HA 3.943 3.943 4.289 -0.346 RESID 118 (H): CA 61.283 61.283 59.147 2.136 RESID 118 (H): CB 30.473 30.473 29.511 0.962 RESID 118 (H): H 7.120 7.120 7.910 -0.790 RESID 119 (V): N 120.888 120.888 113.717 7.171 RESID 119 (V): HA 3.888 3.888 3.959 -0.071 RESID 119 (V): CA 61.451 61.451 63.761 -2.310 RESID 119 (V): CB 32.065 32.065 32.132 -0.067 RESID 119 (V): H 8.005 8.005 7.706 0.299 RESID 124 (L): N 118.519 118.519 121.297 -2.778 RESID 124 (L): HA 3.095 3.095 4.477 -1.382 RESID 124 (L): CA 54.065 54.065 54.238 -0.173 RESID 124 (L): CB 42.407 42.407 41.580 0.827 RESID 124 (L): H 7.413 7.413 7.858 -0.445 RESID 125 (G): N 108.897 108.897 107.074 1.823 RESID 125 (G): CA 45.953 45.953 44.928 1.025 RESID 125 (G): H 8.100 8.100 7.411 0.689 RESID 126 (Y): HA 4.464 4.464 4.646 -0.182 RESID 126 (Y): C 176.920 176.920 176.098 0.822 RESID 126 (Y): CA 56.428 56.428 58.114 -1.686 RESID 127 (V): N 120.600 120.600 121.853 -1.253 RESID 127 (V): HA 4.188 4.188 4.276 -0.088 RESID 127 (V): CA 60.810 60.810 62.020 -1.210 RESID 127 (V): CB 35.611 35.611 32.588 3.023 RESID 127 (V): H 9.640 9.640 8.706 0.934 RESID 128 (S): N 119.600 119.600 122.932 -3.332 RESID 128 (S): HA 4.429 4.429 4.470 -0.041 RESID 128 (S): C 175.780 175.780 175.980 -0.200 RESID 128 (S): CA 58.180 58.180 58.348 -0.168 RESID 128 (S): CB 63.260 63.260 63.600 -0.340 RESID 128 (S): H 8.630 8.630 8.866 -0.236 RESID 129 (V): N 129.140 129.140 128.830 0.310 RESID 129 (V): HA 3.586 3.586 3.681 -0.095 RESID 129 (V): CA 66.390 66.390 65.730 0.660 RESID 129 (V): CB 31.770 31.770 31.827 -0.057 RESID 129 (V): H 8.800 8.800 9.432 -0.632 RESID 130 (K): C 178.830 178.830 179.096 -0.266 RESID 131 (L): N 122.480 122.480 120.050 2.430 RESID 131 (L): HA 3.959 3.959 4.209 -0.250 RESID 131 (L): C 180.140 180.140 178.335 1.805 RESID 131 (L): CA 58.060 58.060 57.425 0.636 RESID 131 (L): CB 41.520 41.520 41.825 -0.305 RESID 131 (L): H 7.470 7.470 7.655 -0.185 RESID 132 (L): N 118.680 118.680 118.942 -0.262 RESID 132 (L): HA 3.954 3.954 3.965 -0.011 RESID 132 (L): C 177.580 177.580 179.465 -1.885 RESID 132 (L): CA 58.096 58.096 58.017 0.079 RESID 132 (L): CB 41.628 41.628 41.035 0.593 RESID 132 (L): H 7.470 7.470 7.518 -0.048 RESID 133 (T): N 112.120 112.120 111.236 0.884 RESID 133 (T): HA 3.938 3.938 4.016 -0.078 RESID 133 (T): C 172.470 172.470 174.731 -2.261 RESID 133 (T): CA 65.560 65.560 65.571 -0.011 RESID 133 (T): CB 69.490 69.490 68.804 0.686 RESID 133 (T): H 7.520 7.520 7.863 -0.343 RESID 134 (S): N 113.230 113.230 114.551 -1.321 RESID 134 (S): HA 4.401 4.401 3.887 0.514 RESID 134 (S): C 174.450 174.450 173.367 1.083 RESID 134 (S): CA 58.730 58.730 56.871 1.859 RESID 134 (S): CB 64.471 64.471 63.044 1.427 RESID 134 (S): H 7.370 7.370 7.339 0.031 RESID 135 (F): N 124.420 124.420 124.482 -0.062 RESID 135 (F): HA 4.604 4.604 4.372 0.232 RESID 135 (F): CA 56.280 56.280 55.121 1.159 RESID 135 (F): CB 37.910 37.910 39.797 -1.887 RESID 135 (F): H 7.550 7.550 7.328 0.222 RESID 136 (K): HA 3.720 3.720 3.543 0.177 RESID 136 (K): C 178.200 178.200 178.132 0.068 RESID 136 (K): CA 57.315 57.315 60.084 -2.769 RESID 136 (K): CB 32.656 32.656 31.902 0.754 RESID 137 (K): N 113.900 113.900 116.887 -2.987 RESID 137 (K): HA 4.091 4.091 3.833 0.258 RESID 137 (K): C 178.280 178.280 177.312 0.968 RESID 137 (K): CA 58.790 58.790 57.616 1.174 RESID 137 (K): CB 31.770 31.770 31.397 0.373 RESID 137 (K): H 7.990 7.990 6.770 1.220 RESID 138 (V): N 118.460 118.460 119.185 -0.725 RESID 138 (V): HA 3.740 3.740 3.776 -0.036 RESID 138 (V): C 177.590 177.590 177.827 -0.237 RESID 138 (V): CA 66.010 66.010 64.645 1.365 RESID 138 (V): CB 31.179 31.179 32.282 -1.103 RESID 138 (V): H 7.840 7.840 7.221 0.619 RESID 139 (K): N 119.470 119.470 119.413 0.057 RESID 139 (K): HA 4.662 4.662 4.316 0.346 RESID 139 (K): C 177.520 177.520 178.837 -1.317 RESID 139 (K): CA 58.270 58.270 58.990 -0.720 RESID 139 (K): CB 30.588 30.588 31.867 -1.279 RESID 139 (K): H 7.800 7.800 8.302 -0.502 RESID 140 (H): N 114.770 114.770 117.785 -3.015 RESID 140 (H): HA 4.396 4.396 4.300 0.096 RESID 140 (H): C 176.060 176.060 176.371 -0.311 RESID 140 (H): CA 57.034 57.034 57.568 -0.534 RESID 140 (H): CB 30.473 30.473 29.716 0.757 RESID 140 (H): H 7.220 7.220 7.692 -0.472 RESID 141 (L): N 119.310 119.310 118.010 1.300 RESID 141 (L): HA 4.237 4.237 4.223 0.014 RESID 141 (L): CA 55.790 55.790 56.688 -0.898 RESID 141 (L): CB 42.998 42.998 42.831 0.167 RESID 141 (L): H 7.990 7.990 7.900 0.090 RESID 142 (T): N 113.150 113.150 108.218 4.932 RESID 142 (T): HA 4.414 4.414 4.531 -0.117 RESID 142 (T): C 169.770 169.770 173.064 -3.294 RESID 142 (T): CA 61.770 61.770 61.692 0.078 RESID 142 (T): CB 69.040 69.040 70.274 -1.234 RESID 142 (T): H 8.280 8.280 7.633 0.647 RESID 143 (R): N 120.030 120.030 120.385 -0.355 RESID 143 (R): HA 4.627 4.627 3.725 0.902 RESID 143 (R): C 176.220 176.220 174.894 1.326 RESID 143 (R): CA 54.480 54.480 56.113 -1.633 RESID 143 (R): CB 30.588 30.588 30.004 0.584 RESID 143 (R): H 8.210 8.210 8.471 -0.261 RESID 144 (D): N 123.740 123.740 119.586 4.154 RESID 144 (D): HA 4.870 4.870 4.649 0.221 RESID 144 (D): C 176.740 176.740 176.519 0.221 RESID 144 (D): CA 52.680 52.680 52.651 0.029 RESID 144 (D): CB 43.589 43.589 39.973 3.616 RESID 144 (D): H 8.510 8.510 8.006 0.504 RESID 145 (W): N 127.670 127.670 119.856 7.814 RESID 145 (W): HA 4.524 4.524 4.625 -0.101 RESID 145 (W): C 176.500 176.500 178.590 -2.090 RESID 145 (W): CA 56.133 56.133 58.195 -2.062 RESID 145 (W): CB 27.633 27.633 28.599 -0.966 RESID 145 (W): H 8.880 8.880 7.077 1.803 RESID 146 (R): N 121.190 121.190 118.427 2.763 RESID 146 (R): HA 4.724 4.724 3.679 1.045 RESID 146 (R): C 180.660 180.660 176.782 3.878 RESID 146 (R): CA 58.630 58.630 58.928 -0.298 RESID 146 (R): CB 27.929 27.929 27.968 -0.038 RESID 146 (R): H 7.640 7.640 8.219 -0.579 RESID 147 (T): N 120.360 120.360 109.656 10.704 RESID 147 (T): HA 4.694 4.694 4.696 -0.002 RESID 147 (T): C 175.110 175.110 176.264 -1.154 RESID 147 (T): CA 67.658 67.658 66.166 1.492 RESID 147 (T): CB 70.314 70.314 68.368 1.946 RESID 147 (T): H 7.790 7.790 8.042 -0.252 RESID 148 (T): N 118.990 118.990 118.517 0.473 RESID 148 (T): HA 4.175 4.175 4.124 0.051 RESID 148 (T): C 175.730 175.730 176.046 -0.316 RESID 148 (T): CA 66.910 66.910 66.497 0.413 RESID 148 (T): CB 68.474 68.474 68.095 0.379 RESID 148 (T): H 7.520 7.520 8.142 -0.622 RESID 149 (A): N 120.840 120.840 124.845 -4.005 RESID 149 (A): HA 3.836 3.836 4.222 -0.386 RESID 149 (A): C 178.510 178.510 179.076 -0.566 RESID 149 (A): CA 55.971 55.971 54.888 1.083 RESID 149 (A): CB 18.474 18.474 18.595 -0.121 RESID 149 (A): H 8.750 8.750 7.408 1.342 RESID 150 (H): N 115.430 115.430 118.265 -2.835 RESID 150 (H): HA 3.972 3.972 4.299 -0.327 RESID 150 (H): C 177.730 177.730 177.786 -0.056 RESID 150 (H): CA 60.221 60.221 59.497 0.724 RESID 150 (H): CB 31.535 31.535 30.843 0.692 RESID 150 (H): H 7.800 7.800 7.882 -0.082 RESID 151 (A): N 117.280 117.280 122.131 -4.851 RESID 151 (A): HA 4.148 4.148 4.361 -0.213 RESID 151 (A): C 178.660 178.660 179.969 -1.309 RESID 151 (A): CA 54.990 54.990 55.511 -0.521 RESID 151 (A): CB 19.849 19.849 18.500 1.349 RESID 151 (A): H 8.160 8.160 9.103 -0.943 RESID 152 (L): N 112.510 112.510 119.379 -6.869 RESID 152 (L): HA 3.840 3.840 4.162 -0.322 RESID 152 (L): C 178.260 178.260 179.338 -1.078 RESID 152 (L): CA 56.750 56.750 56.807 -0.057 RESID 152 (L): CB 41.225 41.225 41.220 0.005 RESID 152 (L): H 7.830 7.830 7.737 0.093 RESID 153 (K): N 120.530 120.530 118.641 1.889 RESID 153 (K): HA 3.715 3.715 4.019 -0.304 RESID 153 (K): C 177.240 177.240 177.384 -0.144 RESID 153 (K): CA 59.120 59.120 58.830 0.290 RESID 153 (K): CB 31.179 31.179 32.117 -0.938 RESID 153 (K): H 7.500 7.500 7.591 -0.091 RESID 154 (Y): N 115.650 115.650 115.459 0.191 RESID 154 (Y): HA 4.223 4.223 4.689 -0.466 RESID 154 (Y): C 176.010 176.010 174.964 1.046 RESID 154 (Y): CA 58.096 58.096 56.556 1.540 RESID 154 (Y): CB 36.848 36.848 38.444 -1.596 RESID 154 (Y): H 8.020 8.020 7.401 0.619 RESID 155 (S): N 113.770 113.770 117.776 -4.006 RESID 155 (S): HA 4.515 4.515 4.646 -0.131 RESID 155 (S): C 175.610 175.610 173.963 1.647 RESID 155 (S): CA 57.450 57.450 57.894 -0.444 RESID 155 (S): CB 64.370 64.370 63.855 0.516 RESID 155 (S): H 7.110 7.110 8.406 -1.296 RESID 156 (V): N 121.740 121.740 126.663 -4.923 RESID 156 (V): HA 4.447 4.447 4.140 0.307 RESID 156 (V): C 177.090 177.090 176.310 0.780 RESID 156 (V): CA 57.340 57.340 62.655 -5.315 RESID 156 (V): CB 31.770 31.770 32.148 -0.378 RESID 156 (V): H 9.150 9.150 8.735 0.415 RESID 157 (V): N 117.050 117.050 119.798 -2.748 RESID 157 (V): HA 4.173 4.173 3.867 0.306 RESID 157 (V): C 174.660 174.660 175.911 -1.251 RESID 157 (V): CA 62.346 62.346 64.352 -2.006 RESID 157 (V): CB 33.129 33.129 31.818 1.311 RESID 157 (V): H 7.500 7.500 7.998 -0.498 RESID 158 (L): N 120.750 120.750 115.961 4.789 RESID 158 (L): HA 4.979 4.979 4.488 0.491 RESID 158 (L): C 175.570 175.570 175.861 -0.291 RESID 158 (L): CA 52.550 52.550 53.122 -0.572 RESID 158 (L): CB 42.691 42.691 43.415 -0.724 RESID 158 (L): H 7.570 7.570 7.439 0.131 RESID 159 (E): N 119.030 119.030 122.106 -3.076 RESID 159 (E): HA 4.644 4.644 4.478 0.166 RESID 159 (E): CA 53.846 53.846 54.748 -0.902 RESID 159 (E): CB 33.838 33.838 29.858 3.980 RESID 159 (E): H 8.990 8.990 8.179 0.811 RESID 160 (L): N 125.630 125.630 125.889 -0.259 RESID 160 (L): HA 5.129 5.129 4.614 0.515 RESID 160 (L): C 178.400 178.400 176.751 1.649 RESID 160 (L): CA 53.846 53.846 54.464 -0.618 RESID 160 (L): CB 45.362 45.362 43.697 1.665 RESID 160 (L): H 8.510 8.510 7.951 0.559 RESID 161 (N): N 120.300 120.300 118.618 1.682 RESID 161 (N): HA 4.538 4.538 4.755 -0.217 RESID 161 (N): C 176.730 176.730 176.651 0.079 RESID 161 (N): CA 51.722 51.722 53.039 -1.317 RESID 161 (N): CB 37.088 37.088 39.813 -2.725 RESID 161 (N): H 8.410 8.410 8.266 0.144 RESID 162 (E): N 117.630 117.630 120.608 -2.978 RESID 162 (E): HA 3.939 3.939 3.955 -0.016 RESID 162 (E): C 176.930 176.930 176.798 0.132 RESID 162 (E): CA 60.290 60.290 60.288 0.002 RESID 162 (E): CB 29.111 29.111 29.612 -0.501 RESID 162 (E): H 8.790 8.790 8.809 -0.019 RESID 163 (D): N 114.240 114.240 114.752 -0.512 RESID 163 (D): HA 4.424 4.424 4.438 -0.014 RESID 163 (D): C 175.510 175.510 175.701 -0.191 RESID 163 (D): CA 52.253 52.253 53.239 -0.986 RESID 163 (D): CB 40.043 40.043 39.781 0.262 RESID 163 (D): H 7.100 7.100 8.141 -1.041 RESID 164 (H): N 111.800 111.800 115.547 -3.747 RESID 164 (H): HA 4.072 4.072 4.241 -0.169 RESID 164 (H): C 172.300 172.300 174.609 -2.309 RESID 164 (H): CA 56.503 56.503 56.828 -0.325 RESID 164 (H): CB 27.286 27.286 27.329 -0.043 RESID 164 (H): H 7.590 7.590 8.353 -0.763 RESID 165 (R): N 112.090 112.090 114.422 -2.332 RESID 165 (R): HA 4.283 4.283 4.225 0.058 RESID 165 (R): C 176.390 176.390 176.255 0.135 RESID 165 (R): CA 57.010 57.010 57.920 -0.910 RESID 165 (R): CB 31.474 31.474 31.076 0.398 RESID 165 (R): H 8.140 8.140 8.086 0.054 RESID 166 (K): N 119.650 119.650 116.800 2.850 RESID 166 (K): HA 5.097 5.097 5.352 -0.255 RESID 166 (K): C 172.600 172.600 175.234 -2.634 RESID 166 (K): CA 54.460 54.460 54.471 -0.011 RESID 166 (K): CB 37.088 37.088 36.738 0.350 RESID 166 (K): H 8.260 8.260 7.573 0.687 RESID 167 (V): N 118.850 118.850 120.556 -1.706 RESID 167 (V): HA 5.393 5.393 4.537 0.856 RESID 167 (V): C 171.490 171.490 174.177 -2.687 RESID 167 (V): CA 58.470 58.470 61.525 -3.055 RESID 167 (V): CB 35.785 35.785 33.073 2.712 RESID 167 (V): H 9.300 9.300 8.852 0.448 RESID 168 (R): N 123.130 123.130 126.625 -3.495 RESID 168 (R): HA 4.922 4.922 4.715 0.207 RESID 168 (R): C 174.150 174.150 174.332 -0.182 RESID 168 (R): CA 52.910 52.910 53.703 -0.793 RESID 168 (R): CB 34.134 34.134 33.508 0.626 RESID 168 (R): H 8.800 8.800 8.829 -0.029 RESID 169 (R): N 121.510 121.510 122.295 -0.785 RESID 169 (R): HA 4.429 4.429 4.001 0.428 RESID 169 (R): C 177.450 177.450 176.354 1.096 RESID 169 (R): CA 55.750 55.750 54.424 1.326 RESID 169 (R): CB 31.770 31.770 30.059 1.710 RESID 169 (R): H 9.140 9.140 8.247 0.893 RESID 170 (T): N 115.680 115.680 115.756 -0.076 RESID 170 (T): HA 3.886 3.886 4.086 -0.200 RESID 170 (T): CA 64.300 64.300 63.897 0.403 RESID 170 (T): CB 68.590 68.590 69.089 -0.499 RESID 170 (T): H 8.090 8.090 8.520 -0.430 RESID 171 (T): N 115.790 115.790 116.731 -0.941 RESID 171 (T): HA 4.412 4.412 4.552 -0.140 RESID 171 (T): CA 58.920 58.920 59.424 -0.504 RESID 171 (T): CB 68.720 68.720 69.224 -0.504 RESID 171 (T): H 7.640 7.640 7.269 0.371 RESID 172 (P): HA 4.217 4.217 4.496 -0.279 RESID 172 (P): CA 59.974 59.974 62.518 -2.544 RESID 172 (P): CB 32.065 32.065 32.442 -0.377 RESID 173 (V): N 126.160 126.160 121.174 4.986 RESID 173 (V): HA 4.241 4.241 4.466 -0.225 RESID 173 (V): CA 60.060 60.060 57.935 2.125 RESID 173 (V): CB 32.065 32.065 33.894 -1.829 RESID 173 (V): H 8.650 8.650 8.155 0.495 RESID 174 (P): HA 4.122 4.122 4.308 -0.186 RESID 174 (P): CA 59.383 59.383 63.208 -3.825 RESID 174 (P): CB 31.770 31.770 31.807 -0.037 RESID 175 (L): N 117.660 117.660 119.189 -1.529 RESID 175 (L): HA 3.964 3.964 4.581 -0.617 RESID 175 (L): C 177.820 177.820 176.409 1.411 RESID 175 (L): CA 54.930 54.930 54.867 0.063 RESID 175 (L): CB 41.520 41.520 42.339 -0.819 RESID 175 (L): H 7.690 7.690 8.176 -0.486 RESID 176 (F): N 126.420 126.420 113.502 12.918 RESID 176 (F): HA 4.830 4.830 5.081 -0.251 RESID 176 (F): CA 56.870 56.870 54.996 1.874 RESID 176 (F): CB 38.270 38.270 39.036 -0.766 RESID 176 (F): H 9.010 9.010 6.828 2.182 RESID 177 (P): HA 4.278 4.278 4.347 -0.069 RESID 177 (P): C 177.740 177.740 177.090 0.650 RESID 177 (P): CA 65.002 65.002 65.065 -0.063 RESID 177 (P): CB 32.067 32.067 31.872 0.195 RESID 178 (N): N 114.410 114.410 114.121 0.289 RESID 178 (N): HA 4.582 4.582 4.658 -0.076 RESID 178 (N): C 175.590 175.590 175.758 -0.168 RESID 178 (N): CA 53.315 53.315 54.092 -0.777 RESID 178 (N): CB 37.384 37.384 38.477 -1.093 RESID 178 (N): H 8.650 8.650 8.434 0.216 RESID 179 (E): N 129.180 129.180 118.921 10.259 RESID 179 (E): HA 4.144 4.144 4.302 -0.158 RESID 179 (E): CA 57.565 57.565 56.485 1.080 RESID 179 (E): CB 30.883 30.883 30.068 0.815 RESID 179 (E): H 7.820 7.820 8.357 -0.537 RESID 180 (N): N 119.300 119.300 120.106 -0.806 RESID 180 (N): HA 4.670 4.670 4.815 -0.145 RESID 180 (N): C 174.630 174.630 174.994 -0.364 RESID 180 (N): CA 52.890 52.890 54.309 -1.419 RESID 180 (N): CB 38.861 38.861 38.332 0.529 RESID 180 (N): H 8.330 8.330 7.983 0.347 RESID 181 (L): N 123.830 123.830 127.886 -4.056 RESID 181 (L): HA 4.547 4.547 4.633 -0.086 RESID 181 (L): CA 52.980 52.980 51.804 1.176 RESID 181 (L): CB 41.520 41.520 42.944 -1.424 RESID 181 (L): H 8.140 8.140 8.194 -0.054 RESID 182 (P): C 176.300 176.300 176.456 -0.156 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.240 ----- RESID 73 (G): 0.817 ----- 1.518 0.208 ----- 0.089 RESID 74 (G): 1.525 ----- 0.137 -0.246 ----- 0.220 RESID 75 (E): 0.908 -0.177 0.756 0.372 -0.839 0.301 RESID 76 (N): -1.181 -0.132 1.521 -0.069 -1.068 0.063 RESID 77 (E): -1.599 -0.211 1.064 -0.056 -0.417 -0.282 RESID 78 (R): -2.321 -0.133 0.635 -0.413 -1.068 -0.215 RESID 79 (E): 4.835 -0.117 2.679 -0.445 0.555 0.148 RESID 80 (D): 3.114 -0.091 0.992 -0.261 -0.741 0.059 RESID 81 (L): -1.568 0.060 ----- -0.115 2.852 -0.114 RESID 82 (E): -0.202 0.268 ----- 1.359 -0.287 0.125 RESID 84 (E): -0.493 -0.266 -0.662 0.034 ----- 0.110 RESID 85 (W): -0.955 -0.304 -1.101 1.880 -1.209 -0.175 RESID 86 (K): -1.536 0.097 ----- -2.223 1.153 -0.830 RESID 87 (P): ----- -0.420 ----- 3.699 -1.582 ----- RESID 88 (P): ----- -0.589 -1.546 2.147 -0.436 ----- RESID 89 (D): 1.305 -0.204 -1.581 0.706 0.282 -0.407 RESID 90 (E): -2.246 -0.143 0.547 0.922 0.383 -0.161 RESID 91 (E): -0.775 -0.064 -0.324 0.012 -0.217 -0.305 RESID 92 (L): 3.013 -0.113 0.206 0.671 -0.769 0.218 RESID 93 (I): -2.960 -0.236 0.468 1.017 0.274 0.824 RESID 94 (K): -2.334 -0.142 -0.371 -0.646 -1.315 -1.079 RESID 95 (K): -3.346 0.081 1.634 0.112 0.784 0.232 RESID 96 (L): 0.648 -0.113 -0.790 0.209 1.126 0.717 RESID 97 (V): -0.071 -0.395 1.211 1.723 -0.822 0.447 RESID 98 (D): -0.062 -0.036 1.151 -0.199 -0.874 0.257 RESID 99 (Q): -0.465 -0.183 -0.632 -0.863 0.819 -0.227 RESID 100 (I): -1.761 -0.125 0.499 1.310 -0.254 0.986 RESID 101 (E): 0.065 -0.160 2.661 1.645 -1.369 1.157 RESID 102 (F): 1.289 -0.130 1.863 2.387 -2.563 0.117 RESID 103 (Y): -3.078 0.045 0.167 -1.536 -1.685 -0.806 RESID 104 (F): -2.812 0.723 -1.417 1.077 1.642 -0.545 RESID 105 (S): 1.794 0.082 -0.700 0.698 0.260 0.519 RESID 106 (D): -3.499 0.175 0.393 0.806 -1.273 0.560 RESID 107 (E): 0.967 -0.313 -0.025 0.878 -0.345 0.044 RESID 108 (N): -2.506 -0.154 0.056 1.970 1.311 -0.657 RESID 109 (L): -1.287 -0.077 -2.862 -0.311 0.384 0.638 RESID 110 (E): -1.293 -1.782 -0.053 -0.276 -0.519 -0.663 RESID 111 (K): -2.147 -0.049 0.301 -0.697 0.382 -0.334 RESID 112 (D): 2.356 0.659 -1.576 -0.219 -1.617 0.068 RESID 113 (A): 4.541 -0.064 1.104 0.362 0.270 -0.081 RESID 114 (F): 3.132 -0.091 0.883 2.256 1.328 1.186 RESID 115 (L): 2.095 0.280 1.717 1.384 -0.311 0.900 RESID 116 (L): 1.330 -0.299 -1.113 0.997 -1.212 1.274 RESID 117 (K): -2.789 -0.206 0.385 1.257 -0.057 -0.418 RESID 118 (H): -1.244 -0.346 ----- 2.136 0.962 -0.790 RESID 119 (V): 7.171 -0.071 ----- -2.310 -0.067 0.299 RESID 124 (L): -2.778 -1.382 ----- -0.173 0.827 -0.445 RESID 125 (G): 1.823 ----- ----- 1.025 ----- 0.689 RESID 126 (Y): ----- -0.182 0.822 -1.686 ----- ----- RESID 127 (V): -1.253 -0.088 ----- -1.210 3.023 0.934 RESID 128 (S): -3.332 -0.041 -0.200 -0.168 -0.340 -0.236 RESID 129 (V): 0.310 -0.095 ----- 0.660 -0.057 -0.632 RESID 130 (K): ----- ----- -0.266 ----- ----- ----- RESID 131 (L): 2.430 -0.250 1.805 0.636 -0.305 -0.185 RESID 132 (L): -0.262 -0.011 -1.885 0.079 0.593 -0.048 RESID 133 (T): 0.884 -0.078 -2.261 -0.011 0.686 -0.343 RESID 134 (S): -1.321 0.514 1.083 1.859 1.427 0.031 RESID 135 (F): -0.062 0.232 ----- 1.159 -1.887 0.222 RESID 136 (K): ----- 0.177 0.068 -2.769 0.754 ----- RESID 137 (K): -2.987 0.258 0.968 1.174 0.373 1.220 RESID 138 (V): -0.725 -0.036 -0.237 1.365 -1.103 0.619 RESID 139 (K): 0.057 0.346 -1.317 -0.720 -1.279 -0.502 RESID 140 (H): -3.015 0.096 -0.311 -0.534 0.757 -0.472 RESID 141 (L): 1.300 0.014 ----- -0.898 0.167 0.090 RESID 142 (T): 4.932 -0.117 -3.294 0.078 -1.234 0.647 RESID 143 (R): -0.355 0.902 1.326 -1.633 0.584 -0.261 RESID 144 (D): 4.154 0.221 0.221 0.029 3.616 0.504 RESID 145 (W): 7.814 -0.101 -2.090 -2.062 -0.966 1.803 RESID 146 (R): 2.763 1.045 3.878 -0.298 -0.038 -0.579 RESID 147 (T): 10.704 -0.002 -1.154 1.492 1.946 -0.252 RESID 148 (T): 0.473 0.051 -0.316 0.413 0.379 -0.622 RESID 149 (A): -4.005 -0.386 -0.566 1.083 -0.121 1.342 RESID 150 (H): -2.835 -0.327 -0.056 0.724 0.692 -0.082 RESID 151 (A): -4.851 -0.213 -1.309 -0.521 1.349 -0.943 RESID 152 (L): -6.869 -0.322 -1.078 -0.057 0.005 0.093 RESID 153 (K): 1.889 -0.304 -0.144 0.290 -0.938 -0.091 RESID 154 (Y): 0.191 -0.466 1.046 1.540 -1.596 0.619 RESID 155 (S): -4.006 -0.131 1.647 -0.444 0.516 -1.296 RESID 156 (V): -4.923 0.307 0.780 -5.315 -0.378 0.415 RESID 157 (V): -2.748 0.306 -1.251 -2.006 1.311 -0.498 RESID 158 (L): 4.789 0.491 -0.291 -0.572 -0.724 0.131 RESID 159 (E): -3.076 0.166 ----- -0.902 3.980 0.811 RESID 160 (L): -0.259 0.515 1.649 -0.618 1.665 0.559 RESID 161 (N): 1.682 -0.217 0.079 -1.317 -2.725 0.144 RESID 162 (E): -2.978 -0.016 0.132 0.002 -0.501 -0.019 RESID 163 (D): -0.512 -0.014 -0.191 -0.986 0.262 -1.041 RESID 164 (H): -3.747 -0.169 -2.309 -0.325 -0.043 -0.763 RESID 165 (R): -2.332 0.058 0.135 -0.910 0.398 0.054 RESID 166 (K): 2.850 -0.255 -2.634 -0.011 0.350 0.687 RESID 167 (V): -1.706 0.856 -2.687 -3.055 2.712 0.448 RESID 168 (R): -3.495 0.207 -0.182 -0.793 0.626 -0.029 RESID 169 (R): -0.785 0.428 1.096 1.326 1.710 0.893 RESID 170 (T): -0.076 -0.200 ----- 0.403 -0.499 -0.430 RESID 171 (T): -0.941 -0.140 ----- -0.504 -0.504 0.371 RESID 172 (P): ----- -0.279 ----- -2.544 -0.377 ----- RESID 173 (V): 4.986 -0.225 ----- 2.125 -1.829 0.495 RESID 174 (P): ----- -0.186 ----- -3.825 -0.037 ----- RESID 175 (L): -1.529 -0.617 1.411 0.063 -0.819 -0.486 RESID 176 (F): 12.918 -0.251 ----- 1.874 -0.766 2.182 RESID 177 (P): ----- -0.069 0.650 -0.063 0.195 ----- RESID 178 (N): 0.289 -0.076 -0.168 -0.777 -1.093 0.216 RESID 179 (E): 10.259 -0.158 ----- 1.080 0.815 -0.537 RESID 180 (N): -0.806 -0.145 -0.364 -1.419 0.529 0.347 RESID 181 (L): -4.056 -0.086 ----- 1.176 -1.424 -0.054 RESID 182 (P): ----- ----- -0.156 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.353 ppm Count: 96 Average Difference: -0.013 +/- 3.371 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 107 Average Difference: 0.066 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.314 ppm Count: 84 Average Difference: -0.022 +/- 1.321 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 104 Average Difference: -0.086 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 100 Average Difference: -0.077 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 96 Average Difference: -0.096 +/- 0.632 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.809 -0.469 RESID 71 (A): CA 54.633 54.633 52.638 1.995 RESID 71 (A): CB 18.769 18.769 19.755 -0.986 RESID 72 (S): CB 71.097 71.097 64.336 6.761 RESID 73 (G): N 111.220 111.220 108.399 2.821 RESID 73 (G): C 174.830 174.830 173.957 0.873 RESID 73 (G): CA 45.362 45.362 44.622 0.740 RESID 73 (G): H 8.490 8.490 8.885 -0.395 RESID 74 (G): N 108.920 108.920 107.322 1.598 RESID 74 (G): C 174.590 174.590 174.346 0.244 RESID 74 (G): CA 44.475 44.475 44.861 -0.386 RESID 74 (G): H 8.310 8.310 8.283 0.027 RESID 75 (E): N 120.660 120.660 119.278 1.382 RESID 75 (E): HA 4.199 4.199 4.543 -0.344 RESID 75 (E): C 176.640 176.640 175.761 0.879 RESID 75 (E): CA 57.065 57.065 55.738 1.327 RESID 75 (E): CB 29.702 29.702 31.502 -1.800 RESID 75 (E): H 8.520 8.520 8.278 0.242 RESID 76 (N): N 118.870 118.870 119.700 -0.830 RESID 76 (N): HA 4.611 4.611 4.801 -0.190 RESID 76 (N): C 175.310 175.310 174.330 0.980 RESID 76 (N): CA 53.315 53.315 53.586 -0.271 RESID 76 (N): CB 38.441 38.441 39.901 -1.460 RESID 76 (N): H 8.510 8.510 8.692 -0.182 RESID 77 (E): N 121.120 121.120 119.619 1.501 RESID 77 (E): HA 4.217 4.217 4.604 -0.387 RESID 77 (E): C 176.880 176.880 175.362 1.518 RESID 77 (E): CA 56.920 56.920 56.728 0.192 RESID 77 (E): CB 29.997 29.997 30.155 -0.158 RESID 77 (E): H 8.310 8.310 8.356 -0.046 RESID 78 (R): N 121.400 121.400 119.917 1.483 RESID 78 (R): HA 4.278 4.278 4.378 -0.100 RESID 78 (R): C 176.390 176.390 175.076 1.314 RESID 78 (R): CA 56.220 56.220 56.455 -0.235 RESID 78 (R): CB 30.293 30.293 30.895 -0.602 RESID 78 (R): H 8.290 8.290 8.311 -0.021 RESID 79 (E): N 122.330 122.330 118.216 4.114 RESID 79 (E): HA 4.234 4.234 4.415 -0.181 RESID 79 (E): C 177.750 177.750 175.693 2.057 RESID 79 (E): CA 56.590 56.590 57.369 -0.779 RESID 79 (E): CB 30.130 30.130 30.524 -0.394 RESID 79 (E): H 8.500 8.500 8.300 0.200 RESID 80 (D): N 121.420 121.420 118.183 3.237 RESID 80 (D): HA 4.558 4.558 4.726 -0.168 RESID 80 (D): C 176.220 176.220 175.046 1.174 RESID 80 (D): CA 54.250 54.250 54.159 0.091 RESID 80 (D): CB 40.930 40.930 42.737 -1.807 RESID 80 (D): H 8.470 8.470 8.339 0.131 RESID 81 (L): N 122.090 122.090 120.961 1.129 RESID 81 (L): HA 4.279 4.279 4.271 0.008 RESID 81 (L): CA 55.120 55.120 55.796 -0.676 RESID 81 (L): CB 42.407 42.407 42.074 0.333 RESID 81 (L): H 8.130 8.130 8.141 -0.011 RESID 82 (E): N 121.387 121.387 119.472 1.915 RESID 82 (E): HA 4.286 4.286 4.019 0.267 RESID 82 (E): CA 58.769 58.769 57.475 1.294 RESID 82 (E): CB 29.997 29.997 29.133 0.864 RESID 82 (E): H 8.395 8.395 8.646 -0.251 RESID 84 (E): N 122.202 122.202 119.970 2.232 RESID 84 (E): HA 4.233 4.233 4.412 -0.179 RESID 84 (E): C 174.970 174.970 176.110 -1.140 RESID 84 (E): CA 55.769 55.769 55.973 -0.204 RESID 84 (E): H 8.441 8.441 8.006 0.435 RESID 85 (W): N 125.675 125.675 123.174 2.501 RESID 85 (W): HA 4.199 4.199 4.482 -0.283 RESID 85 (W): C 174.920 174.920 175.729 -0.809 RESID 85 (W): CA 59.159 59.159 57.142 2.017 RESID 85 (W): CB 28.879 28.879 30.036 -1.157 RESID 85 (W): H 8.384 8.384 8.459 -0.075 RESID 86 (K): N 127.860 127.860 127.691 0.169 RESID 86 (K): HA 4.177 4.177 4.213 -0.036 RESID 86 (K): CA 52.090 52.090 53.882 -1.792 RESID 86 (K): CB 33.543 33.543 32.105 1.438 RESID 86 (K): H 7.190 7.190 7.995 -0.804 RESID 87 (P): HA 3.192 3.192 4.047 -0.855 RESID 87 (P): CA 64.610 64.610 61.507 3.103 RESID 87 (P): CB 29.702 29.702 31.059 -1.357 RESID 88 (P): HA 3.826 3.826 4.479 -0.653 RESID 88 (P): C 174.710 174.710 175.242 -0.532 RESID 88 (P): CA 64.906 64.906 61.860 3.046 RESID 88 (P): CB 32.065 32.065 33.345 -1.280 RESID 89 (D): N 117.210 117.210 119.245 -2.035 RESID 89 (D): HA 4.417 4.417 4.799 -0.382 RESID 89 (D): C 175.760 175.760 177.156 -1.396 RESID 89 (D): CA 52.784 52.784 52.978 -0.194 RESID 89 (D): CB 41.628 41.628 43.377 -1.749 RESID 89 (D): H 7.890 7.890 8.355 -0.466 RESID 90 (E): N 117.530 117.530 121.632 -4.102 RESID 90 (E): HA 3.701 3.701 3.832 -0.131 RESID 90 (E): C 178.630 178.630 177.763 0.867 RESID 90 (E): CA 60.230 60.230 59.382 0.848 RESID 90 (E): CB 29.411 29.411 29.021 0.390 RESID 90 (E): H 8.560 8.560 8.832 -0.272 RESID 91 (E): N 119.410 119.410 120.174 -0.764 RESID 91 (E): HA 3.977 3.977 4.032 -0.055 RESID 91 (E): C 178.650 178.650 178.954 -0.304 RESID 91 (E): CA 59.159 59.159 59.068 0.091 RESID 91 (E): CB 28.847 28.847 29.038 -0.191 RESID 91 (E): H 8.210 8.210 8.587 -0.377 RESID 92 (L): N 122.690 122.690 120.000 2.690 RESID 92 (L): HA 4.141 4.141 4.230 -0.089 RESID 92 (L): C 178.980 178.980 178.750 0.230 RESID 92 (L): CA 57.565 57.565 56.873 0.692 RESID 92 (L): CB 40.930 40.930 41.621 -0.691 RESID 92 (L): H 7.900 7.900 7.668 0.232 RESID 93 (I): N 118.640 118.640 121.263 -2.623 RESID 93 (I): HA 3.440 3.440 3.662 -0.222 RESID 93 (I): C 178.500 178.500 178.149 0.351 RESID 93 (I): CA 66.770 66.770 65.481 1.288 RESID 93 (I): CB 37.910 37.910 37.660 0.250 RESID 93 (I): H 8.390 8.390 7.540 0.850 RESID 94 (K): N 117.950 117.950 119.585 -1.635 RESID 94 (K): HA 3.841 3.841 3.978 -0.137 RESID 94 (K): C 178.660 178.660 179.276 -0.616 RESID 94 (K): CA 59.540 59.540 59.508 0.032 RESID 94 (K): CB 30.980 30.980 32.090 -1.111 RESID 94 (K): H 7.560 7.560 8.529 -0.969 RESID 95 (K): N 116.640 116.640 119.367 -2.727 RESID 95 (K): HA 4.094 4.094 4.112 -0.018 RESID 95 (K): C 180.510 180.510 179.213 1.297 RESID 95 (K): CA 59.750 59.750 58.778 0.972 RESID 95 (K): CB 33.247 33.247 32.069 1.178 RESID 95 (K): H 7.660 7.660 7.392 0.268 RESID 96 (L): N 120.810 120.810 120.202 0.608 RESID 96 (L): HA 3.914 3.914 4.055 -0.141 RESID 96 (L): C 178.490 178.490 179.364 -0.874 RESID 96 (L): CA 58.590 58.590 58.567 0.023 RESID 96 (L): CB 43.293 43.293 42.079 1.214 RESID 96 (L): H 8.510 8.510 7.572 0.938 RESID 97 (V): N 119.720 119.720 119.474 0.246 RESID 97 (V): HA 3.250 3.250 3.610 -0.360 RESID 97 (V): C 177.990 177.990 177.051 0.939 RESID 97 (V): CA 68.189 68.189 66.439 1.750 RESID 97 (V): CB 31.179 31.179 31.878 -0.699 RESID 97 (V): H 8.840 8.840 8.024 0.816 RESID 98 (D): N 117.970 117.970 118.302 -0.332 RESID 98 (D): HA 4.345 4.345 4.432 -0.087 RESID 98 (D): C 179.880 179.880 178.690 1.190 RESID 98 (D): CA 57.034 57.034 57.051 -0.017 RESID 98 (D): CB 40.035 40.035 40.694 -0.659 RESID 98 (D): H 8.420 8.420 8.160 0.260 RESID 99 (Q): N 118.030 118.030 118.520 -0.490 RESID 99 (Q): HA 4.045 4.045 4.245 -0.200 RESID 99 (Q): C 177.980 177.980 178.870 -0.890 RESID 99 (Q): CA 57.600 57.600 58.456 -0.857 RESID 99 (Q): CB 29.406 29.406 28.595 0.811 RESID 99 (Q): H 7.920 7.920 8.185 -0.265 RESID 100 (I): N 119.140 119.140 120.831 -1.691 RESID 100 (I): HA 4.069 4.069 4.097 -0.028 RESID 100 (I): C 178.690 178.690 178.161 0.529 RESID 100 (I): CA 65.190 65.190 63.808 1.382 RESID 100 (I): CB 36.497 36.497 36.553 -0.056 RESID 100 (I): H 8.660 8.660 7.590 1.070 RESID 101 (E): N 119.410 119.410 119.663 -0.253 RESID 101 (E): HA 3.856 3.856 4.016 -0.160 RESID 101 (E): C 180.210 180.210 178.465 1.745 RESID 101 (E): CA 61.400 61.400 59.538 1.862 RESID 101 (E): CB 28.224 28.224 29.773 -1.549 RESID 101 (E): H 9.220 9.220 7.754 1.466 RESID 102 (F): N 118.190 118.190 117.364 0.826 RESID 102 (F): HA 4.247 4.247 4.402 -0.155 RESID 102 (F): C 179.540 179.540 177.663 1.877 RESID 102 (F): CA 62.346 62.346 60.196 2.150 RESID 102 (F): CB 37.379 37.379 39.963 -2.584 RESID 102 (F): H 7.720 7.720 7.684 0.036 RESID 103 (Y): N 120.220 120.220 123.625 -3.405 RESID 103 (Y): HA 4.248 4.248 4.192 0.056 RESID 103 (Y): C 176.620 176.620 176.448 0.172 RESID 103 (Y): CA 59.159 59.159 60.745 -1.586 RESID 103 (Y): CB 36.316 36.316 38.156 -1.840 RESID 103 (Y): H 7.860 7.860 8.831 -0.971 RESID 104 (F): N 112.310 112.310 113.323 -1.013 RESID 104 (F): HA 4.257 4.257 3.560 0.697 RESID 104 (F): C 173.850 173.850 175.093 -1.243 RESID 104 (F): CA 59.500 59.500 55.586 3.914 RESID 104 (F): CB 40.339 40.339 37.722 2.617 RESID 104 (F): H 7.530 7.530 7.611 -0.081 RESID 105 (S): N 117.570 117.570 116.396 1.174 RESID 105 (S): HA 4.299 4.299 3.618 0.681 RESID 105 (S): C 174.770 174.770 174.835 -0.065 RESID 105 (S): CA 58.720 58.720 57.694 1.026 RESID 105 (S): CB 64.680 64.680 64.553 0.127 RESID 105 (S): H 7.700 7.700 7.174 0.526 RESID 106 (D): N 123.930 123.930 125.288 -1.358 RESID 106 (D): HA 4.355 4.355 4.217 0.138 RESID 106 (D): C 178.370 178.370 178.390 -0.020 RESID 106 (D): CA 58.530 58.530 56.861 1.669 RESID 106 (D): CB 39.504 39.504 40.189 -0.685 RESID 106 (D): H 9.350 9.350 8.527 0.823 RESID 107 (E): N 117.090 117.090 118.491 -1.401 RESID 107 (E): HA 3.875 3.875 4.399 -0.524 RESID 107 (E): C 178.540 178.540 177.601 0.939 RESID 107 (E): CA 59.159 59.159 57.755 1.404 RESID 107 (E): CB 28.879 28.879 28.863 0.016 RESID 107 (E): H 8.510 8.510 8.404 0.106 RESID 108 (N): N 114.920 114.920 116.008 -1.088 RESID 108 (N): HA 4.395 4.395 4.543 -0.148 RESID 108 (N): C 177.350 177.350 176.389 0.961 RESID 108 (N): CA 56.503 56.503 54.293 2.210 RESID 108 (N): CB 40.035 40.035 39.305 0.730 RESID 108 (N): H 7.370 7.370 7.887 -0.517 RESID 109 (L): N 119.790 119.790 120.935 -1.145 RESID 109 (L): HA 3.832 3.832 4.035 -0.203 RESID 109 (L): C 176.640 176.640 179.280 -2.640 RESID 109 (L): CA 58.380 58.380 58.138 0.242 RESID 109 (L): CB 41.816 41.816 41.630 0.186 RESID 109 (L): H 8.810 8.810 7.802 1.008 RESID 110 (E): N 114.190 114.190 117.832 -3.642 RESID 110 (E): HA 2.753 2.753 4.325 -1.572 RESID 110 (E): C 177.170 177.170 177.162 0.008 RESID 110 (E): CA 58.610 58.610 58.832 -0.222 RESID 110 (E): CB 28.879 28.879 29.089 -0.210 RESID 110 (E): H 7.260 7.260 7.770 -0.510 RESID 111 (K): N 114.020 114.020 116.144 -2.124 RESID 111 (K): HA 4.369 4.369 4.430 -0.061 RESID 111 (K): C 176.160 176.160 175.676 0.484 RESID 111 (K): CA 55.440 55.440 56.208 -0.768 RESID 111 (K): CB 33.838 33.838 33.377 0.461 RESID 111 (K): H 6.950 6.950 7.727 -0.777 RESID 112 (D): N 123.600 123.600 122.093 1.507 RESID 112 (D): HA 4.424 4.424 4.178 0.246 RESID 112 (D): C 173.950 173.950 174.891 -0.941 RESID 112 (D): CA 52.800 52.800 52.501 0.299 RESID 112 (D): CB 40.035 40.035 40.514 -0.479 RESID 112 (D): H 7.850 7.850 7.652 0.198 RESID 113 (A): N 126.190 126.190 123.106 3.084 RESID 113 (A): HA 4.013 4.013 4.092 -0.079 RESID 113 (A): C 180.040 180.040 178.374 1.666 RESID 113 (A): CA 54.909 54.909 53.946 0.963 RESID 113 (A): CB 18.769 18.769 18.791 -0.022 RESID 113 (A): H 7.930 7.930 7.882 0.048 RESID 114 (F): N 117.990 117.990 116.773 1.217 RESID 114 (F): HA 4.206 4.206 4.537 -0.331 RESID 114 (F): C 177.330 177.330 177.028 0.302 RESID 114 (F): CA 61.230 61.230 59.320 1.910 RESID 114 (F): CB 38.972 38.972 38.370 0.602 RESID 114 (F): H 8.270 8.270 6.869 1.401 RESID 115 (L): N 120.710 120.710 119.044 1.666 RESID 115 (L): HA 3.932 3.932 4.202 -0.270 RESID 115 (L): C 179.100 179.100 177.545 1.555 RESID 115 (L): CA 57.370 57.370 56.113 1.257 RESID 115 (L): CB 41.816 41.816 42.343 -0.527 RESID 115 (L): H 7.910 7.910 7.759 0.151 RESID 116 (L): N 119.340 119.340 117.685 1.655 RESID 116 (L): HA 3.886 3.886 4.344 -0.458 RESID 116 (L): C 178.210 178.210 178.653 -0.443 RESID 116 (L): CA 58.120 58.120 57.221 0.899 RESID 116 (L): CB 40.930 40.930 41.684 -0.753 RESID 116 (L): H 8.560 8.560 7.497 1.063 RESID 117 (K): N 116.530 116.530 117.711 -1.181 RESID 117 (K): HA 3.849 3.849 3.957 -0.108 RESID 117 (K): C 179.500 179.500 179.172 0.328 RESID 117 (K): CA 59.620 59.620 59.262 0.358 RESID 117 (K): CB 31.474 31.474 31.570 -0.096 RESID 117 (K): H 7.700 7.700 7.801 -0.101 RESID 118 (H): N 117.150 117.150 118.740 -1.590 RESID 118 (H): HA 3.943 3.943 4.339 -0.396 RESID 118 (H): CA 61.283 61.283 59.226 2.057 RESID 118 (H): CB 30.473 30.473 29.823 0.649 RESID 118 (H): H 7.120 7.120 7.809 -0.689 RESID 119 (V): N 120.888 120.888 111.286 9.602 RESID 119 (V): HA 3.888 3.888 4.203 -0.315 RESID 119 (V): CA 61.451 61.451 63.982 -2.531 RESID 119 (V): CB 32.065 32.065 31.649 0.416 RESID 119 (V): H 8.005 8.005 8.111 -0.106 RESID 124 (L): N 118.519 118.519 119.815 -1.296 RESID 124 (L): HA 3.095 3.095 4.756 -1.661 RESID 124 (L): CA 54.065 54.065 54.046 0.019 RESID 124 (L): CB 42.407 42.407 42.734 -0.327 RESID 124 (L): H 7.413 7.413 7.645 -0.232 RESID 125 (G): N 108.897 108.897 108.706 0.191 RESID 125 (G): CA 45.953 45.953 44.501 1.452 RESID 125 (G): H 8.100 8.100 7.836 0.264 RESID 126 (Y): HA 4.464 4.464 4.731 -0.267 RESID 126 (Y): C 176.920 176.920 175.402 1.518 RESID 126 (Y): CA 56.428 56.428 56.834 -0.406 RESID 127 (V): N 120.600 120.600 122.750 -2.150 RESID 127 (V): HA 4.188 4.188 4.168 0.020 RESID 127 (V): CA 60.810 60.810 61.106 -0.296 RESID 127 (V): CB 35.611 35.611 32.428 3.183 RESID 127 (V): H 9.640 9.640 8.332 1.308 RESID 128 (S): N 119.600 119.600 122.696 -3.096 RESID 128 (S): HA 4.429 4.429 4.436 -0.007 RESID 128 (S): C 175.780 175.780 175.799 -0.019 RESID 128 (S): CA 58.180 58.180 58.294 -0.114 RESID 128 (S): CB 63.260 63.260 63.412 -0.152 RESID 128 (S): H 8.630 8.630 8.810 -0.180 RESID 129 (V): N 129.140 129.140 128.421 0.719 RESID 129 (V): HA 3.586 3.586 3.651 -0.065 RESID 129 (V): CA 66.390 66.390 65.078 1.312 RESID 129 (V): CB 31.770 31.770 31.744 0.026 RESID 129 (V): H 8.800 8.800 9.116 -0.316 RESID 130 (K): C 178.830 178.830 178.643 0.187 RESID 131 (L): N 122.480 122.480 118.190 4.290 RESID 131 (L): HA 3.959 3.959 4.156 -0.197 RESID 131 (L): C 180.140 180.140 178.043 2.097 RESID 131 (L): CA 58.060 58.060 57.481 0.579 RESID 131 (L): CB 41.520 41.520 41.502 0.018 RESID 131 (L): H 7.470 7.470 7.357 0.113 RESID 132 (L): N 118.680 118.680 119.767 -1.087 RESID 132 (L): HA 3.954 3.954 3.837 0.117 RESID 132 (L): C 177.580 177.580 178.279 -0.699 RESID 132 (L): CA 58.096 58.096 57.708 0.388 RESID 132 (L): CB 41.628 41.628 40.929 0.699 RESID 132 (L): H 7.470 7.470 7.433 0.037 RESID 133 (T): N 112.120 112.120 107.411 4.709 RESID 133 (T): HA 3.938 3.938 3.577 0.361 RESID 133 (T): C 172.470 172.470 174.976 -2.506 RESID 133 (T): CA 65.560 65.560 64.234 1.326 RESID 133 (T): CB 69.490 69.490 68.027 1.463 RESID 133 (T): H 7.520 7.520 7.276 0.244 RESID 134 (S): N 113.230 113.230 115.199 -1.969 RESID 134 (S): HA 4.401 4.401 3.946 0.455 RESID 134 (S): C 174.450 174.450 174.331 0.119 RESID 134 (S): CA 58.730 58.730 57.963 0.767 RESID 134 (S): CB 64.471 64.471 63.001 1.470 RESID 134 (S): H 7.370 7.370 6.970 0.400 RESID 135 (F): N 124.420 124.420 124.446 -0.026 RESID 135 (F): HA 4.604 4.604 4.273 0.331 RESID 135 (F): CA 56.280 56.280 55.780 0.500 RESID 135 (F): CB 37.910 37.910 39.269 -1.359 RESID 135 (F): H 7.550 7.550 7.606 -0.056 RESID 136 (K): HA 3.720 3.720 3.694 0.026 RESID 136 (K): C 178.200 178.200 177.978 0.222 RESID 136 (K): CA 57.315 57.315 60.483 -3.168 RESID 136 (K): CB 32.656 32.656 31.891 0.765 RESID 137 (K): N 113.900 113.900 115.633 -1.733 RESID 137 (K): HA 4.091 4.091 3.880 0.211 RESID 137 (K): C 178.280 178.280 177.044 1.236 RESID 137 (K): CA 58.790 58.790 57.517 1.273 RESID 137 (K): CB 31.770 31.770 31.273 0.496 RESID 137 (K): H 7.990 7.990 6.747 1.243 RESID 138 (V): N 118.460 118.460 117.443 1.017 RESID 138 (V): HA 3.740 3.740 3.820 -0.080 RESID 138 (V): C 177.590 177.590 177.958 -0.368 RESID 138 (V): CA 66.010 66.010 65.152 0.858 RESID 138 (V): CB 31.179 31.179 32.489 -1.310 RESID 138 (V): H 7.840 7.840 7.273 0.567 RESID 139 (K): N 119.470 119.470 118.769 0.701 RESID 139 (K): HA 4.662 4.662 4.462 0.200 RESID 139 (K): C 177.520 177.520 177.367 0.153 RESID 139 (K): CA 58.270 58.270 59.248 -0.979 RESID 139 (K): CB 30.588 30.588 32.158 -1.570 RESID 139 (K): H 7.800 7.800 8.407 -0.607 RESID 140 (H): N 114.770 114.770 117.938 -3.168 RESID 140 (H): HA 4.396 4.396 4.464 -0.068 RESID 140 (H): C 176.060 176.060 176.203 -0.143 RESID 140 (H): CA 57.034 57.034 57.227 -0.193 RESID 140 (H): CB 30.473 30.473 29.349 1.124 RESID 140 (H): H 7.220 7.220 7.791 -0.571 RESID 141 (L): N 119.310 119.310 118.992 0.318 RESID 141 (L): HA 4.237 4.237 4.271 -0.034 RESID 141 (L): CA 55.790 55.790 56.903 -1.113 RESID 141 (L): CB 42.998 42.998 42.565 0.433 RESID 141 (L): H 7.990 7.990 7.993 -0.003 RESID 142 (T): N 113.150 113.150 109.349 3.801 RESID 142 (T): HA 4.414 4.414 4.461 -0.047 RESID 142 (T): C 169.770 169.770 173.219 -3.449 RESID 142 (T): CA 61.770 61.770 61.070 0.700 RESID 142 (T): CB 69.040 69.040 70.009 -0.969 RESID 142 (T): H 8.280 8.280 7.873 0.407 RESID 143 (R): N 120.030 120.030 120.042 -0.012 RESID 143 (R): HA 4.627 4.627 4.220 0.407 RESID 143 (R): C 176.220 176.220 175.001 1.219 RESID 143 (R): CA 54.480 54.480 55.446 -0.966 RESID 143 (R): CB 30.588 30.588 30.252 0.336 RESID 143 (R): H 8.210 8.210 8.408 -0.198 RESID 144 (D): N 123.740 123.740 120.734 3.006 RESID 144 (D): HA 4.870 4.870 4.753 0.117 RESID 144 (D): C 176.740 176.740 175.922 0.818 RESID 144 (D): CA 52.680 52.680 52.822 -0.142 RESID 144 (D): CB 43.589 43.589 40.304 3.284 RESID 144 (D): H 8.510 8.510 8.097 0.413 RESID 145 (W): N 127.670 127.670 122.854 4.816 RESID 145 (W): HA 4.524 4.524 4.667 -0.143 RESID 145 (W): C 176.500 176.500 176.792 -0.292 RESID 145 (W): CA 56.133 56.133 57.152 -1.019 RESID 145 (W): CB 27.633 27.633 28.863 -1.230 RESID 145 (W): H 8.880 8.880 8.511 0.369 RESID 146 (R): N 121.190 121.190 117.964 3.226 RESID 146 (R): HA 4.724 4.724 4.015 0.709 RESID 146 (R): C 180.660 180.660 177.404 3.256 RESID 146 (R): CA 58.630 58.630 58.352 0.278 RESID 146 (R): CB 27.929 27.929 28.398 -0.468 RESID 146 (R): H 7.640 7.640 7.735 -0.095 RESID 147 (T): N 120.360 120.360 115.527 4.833 RESID 147 (T): HA 4.694 4.694 4.714 -0.020 RESID 147 (T): C 175.110 175.110 176.559 -1.449 RESID 147 (T): CA 67.658 67.658 66.770 0.888 RESID 147 (T): CB 70.314 70.314 68.740 1.574 RESID 147 (T): H 7.790 7.790 8.036 -0.246 RESID 148 (T): N 118.990 118.990 117.312 1.678 RESID 148 (T): HA 4.175 4.175 4.018 0.157 RESID 148 (T): C 175.730 175.730 176.021 -0.291 RESID 148 (T): CA 66.910 66.910 67.595 -0.685 RESID 148 (T): CB 68.474 68.474 68.698 -0.224 RESID 148 (T): H 7.520 7.520 7.824 -0.304 RESID 149 (A): N 120.840 120.840 124.522 -3.682 RESID 149 (A): HA 3.836 3.836 4.180 -0.344 RESID 149 (A): C 178.510 178.510 178.914 -0.404 RESID 149 (A): CA 55.971 55.971 54.774 1.197 RESID 149 (A): CB 18.474 18.474 18.453 0.021 RESID 149 (A): H 8.750 8.750 7.589 1.161 RESID 150 (H): N 115.430 115.430 119.205 -3.775 RESID 150 (H): HA 3.972 3.972 4.197 -0.225 RESID 150 (H): C 177.730 177.730 177.663 0.067 RESID 150 (H): CA 60.221 60.221 59.232 0.989 RESID 150 (H): CB 31.535 31.535 30.440 1.095 RESID 150 (H): H 7.800 7.800 8.242 -0.442 RESID 151 (A): N 117.280 117.280 122.611 -5.331 RESID 151 (A): HA 4.148 4.148 4.357 -0.209 RESID 151 (A): C 178.660 178.660 180.101 -1.441 RESID 151 (A): CA 54.990 54.990 55.448 -0.458 RESID 151 (A): CB 19.849 19.849 18.411 1.438 RESID 151 (A): H 8.160 8.160 8.893 -0.733 RESID 152 (L): N 112.510 112.510 120.419 -7.909 RESID 152 (L): HA 3.840 3.840 4.055 -0.215 RESID 152 (L): C 178.260 178.260 178.931 -0.671 RESID 152 (L): CA 56.750 56.750 56.921 -0.171 RESID 152 (L): CB 41.225 41.225 41.099 0.126 RESID 152 (L): H 7.830 7.830 7.806 0.024 RESID 153 (K): N 120.530 120.530 120.550 -0.020 RESID 153 (K): HA 3.715 3.715 3.946 -0.231 RESID 153 (K): C 177.240 177.240 177.348 -0.108 RESID 153 (K): CA 59.120 59.120 58.690 0.430 RESID 153 (K): CB 31.179 31.179 32.107 -0.928 RESID 153 (K): H 7.500 7.500 7.890 -0.390 RESID 154 (Y): N 115.650 115.650 115.551 0.099 RESID 154 (Y): HA 4.223 4.223 4.723 -0.500 RESID 154 (Y): C 176.010 176.010 174.781 1.229 RESID 154 (Y): CA 58.096 58.096 56.454 1.642 RESID 154 (Y): CB 36.848 36.848 38.237 -1.389 RESID 154 (Y): H 8.020 8.020 7.684 0.336 RESID 155 (S): N 113.770 113.770 117.576 -3.806 RESID 155 (S): HA 4.515 4.515 4.614 -0.099 RESID 155 (S): C 175.610 175.610 174.068 1.542 RESID 155 (S): CA 57.450 57.450 58.008 -0.558 RESID 155 (S): CB 64.370 64.370 62.986 1.385 RESID 155 (S): H 7.110 7.110 8.314 -1.204 RESID 156 (V): N 121.740 121.740 126.951 -5.211 RESID 156 (V): HA 4.447 4.447 4.216 0.231 RESID 156 (V): C 177.090 177.090 176.530 0.560 RESID 156 (V): CA 57.340 57.340 62.064 -4.724 RESID 156 (V): CB 31.770 31.770 31.958 -0.188 RESID 156 (V): H 9.150 9.150 8.752 0.398 RESID 157 (V): N 117.050 117.050 120.069 -3.019 RESID 157 (V): HA 4.173 4.173 3.893 0.280 RESID 157 (V): C 174.660 174.660 175.724 -1.064 RESID 157 (V): CA 62.346 62.346 63.968 -1.622 RESID 157 (V): CB 33.129 33.129 32.234 0.895 RESID 157 (V): H 7.500 7.500 7.600 -0.100 RESID 158 (L): N 120.750 120.750 116.731 4.019 RESID 158 (L): HA 4.979 4.979 4.399 0.580 RESID 158 (L): C 175.570 175.570 175.924 -0.354 RESID 158 (L): CA 52.550 52.550 52.356 0.194 RESID 158 (L): CB 42.691 42.691 43.708 -1.017 RESID 158 (L): H 7.570 7.570 7.232 0.338 RESID 159 (E): N 119.030 119.030 120.800 -1.770 RESID 159 (E): HA 4.644 4.644 4.539 0.105 RESID 159 (E): CA 53.846 53.846 54.260 -0.414 RESID 159 (E): CB 33.838 33.838 29.256 4.582 RESID 159 (E): H 8.990 8.990 8.208 0.782 RESID 160 (L): N 125.630 125.630 125.785 -0.155 RESID 160 (L): HA 5.129 5.129 4.641 0.488 RESID 160 (L): C 178.400 178.400 177.024 1.376 RESID 160 (L): CA 53.846 53.846 53.849 -0.003 RESID 160 (L): CB 45.362 45.362 43.059 2.303 RESID 160 (L): H 8.510 8.510 8.368 0.142 RESID 161 (N): N 120.300 120.300 121.206 -0.906 RESID 161 (N): HA 4.538 4.538 4.718 -0.180 RESID 161 (N): C 176.730 176.730 176.554 0.176 RESID 161 (N): CA 51.722 51.722 53.475 -1.753 RESID 161 (N): CB 37.088 37.088 41.102 -4.013 RESID 161 (N): H 8.410 8.410 8.380 0.030 RESID 162 (E): N 117.630 117.630 121.813 -4.183 RESID 162 (E): HA 3.939 3.939 4.034 -0.095 RESID 162 (E): C 176.930 176.930 176.795 0.135 RESID 162 (E): CA 60.290 60.290 58.992 1.298 RESID 162 (E): CB 29.111 29.111 29.344 -0.233 RESID 162 (E): H 8.790 8.790 8.814 -0.024 RESID 163 (D): N 114.240 114.240 118.356 -4.116 RESID 163 (D): HA 4.424 4.424 4.585 -0.161 RESID 163 (D): C 175.510 175.510 174.966 0.544 RESID 163 (D): CA 52.253 52.253 53.649 -1.396 RESID 163 (D): CB 40.043 40.043 40.037 0.006 RESID 163 (D): H 7.100 7.100 7.851 -0.751 RESID 164 (H): N 111.800 111.800 115.455 -3.655 RESID 164 (H): HA 4.072 4.072 4.199 -0.127 RESID 164 (H): C 172.300 172.300 174.540 -2.240 RESID 164 (H): CA 56.503 56.503 56.841 -0.338 RESID 164 (H): CB 27.286 27.286 27.261 0.025 RESID 164 (H): H 7.590 7.590 8.336 -0.746 RESID 165 (R): N 112.090 112.090 112.917 -0.827 RESID 165 (R): HA 4.283 4.283 4.283 -0.000 RESID 165 (R): C 176.390 176.390 176.077 0.313 RESID 165 (R): CA 57.010 57.010 57.195 -0.185 RESID 165 (R): CB 31.474 31.474 31.248 0.226 RESID 165 (R): H 8.140 8.140 7.792 0.348 RESID 166 (K): N 119.650 119.650 117.502 2.148 RESID 166 (K): HA 5.097 5.097 5.336 -0.239 RESID 166 (K): C 172.600 172.600 175.482 -2.882 RESID 166 (K): CA 54.460 54.460 54.033 0.427 RESID 166 (K): CB 37.088 37.088 36.883 0.206 RESID 166 (K): H 8.260 8.260 7.495 0.765 RESID 167 (V): N 118.850 118.850 121.909 -3.059 RESID 167 (V): HA 5.393 5.393 4.618 0.775 RESID 167 (V): C 171.490 171.490 173.173 -1.683 RESID 167 (V): CA 58.470 58.470 61.677 -3.207 RESID 167 (V): CB 35.785 35.785 34.540 1.245 RESID 167 (V): H 9.300 9.300 9.053 0.247 RESID 168 (R): N 123.130 123.130 126.928 -3.798 RESID 168 (R): HA 4.922 4.922 4.763 0.159 RESID 168 (R): C 174.150 174.150 174.620 -0.470 RESID 168 (R): CA 52.910 52.910 53.479 -0.569 RESID 168 (R): CB 34.134 34.134 31.930 2.204 RESID 168 (R): H 8.800 8.800 9.179 -0.379 RESID 169 (R): N 121.510 121.510 119.781 1.729 RESID 169 (R): HA 4.429 4.429 4.489 -0.060 RESID 169 (R): C 177.450 177.450 176.550 0.900 RESID 169 (R): CA 55.750 55.750 55.453 0.297 RESID 169 (R): CB 31.770 31.770 31.900 -0.130 RESID 169 (R): H 9.140 9.140 8.730 0.410 RESID 170 (T): N 115.680 115.680 111.903 3.777 RESID 170 (T): HA 3.886 3.886 4.392 -0.506 RESID 170 (T): CA 64.300 64.300 62.375 1.925 RESID 170 (T): CB 68.590 68.590 69.931 -1.341 RESID 170 (T): H 8.090 8.090 8.401 -0.311 RESID 171 (T): N 115.790 115.790 119.792 -4.002 RESID 171 (T): HA 4.412 4.412 4.741 -0.329 RESID 171 (T): CA 58.920 58.920 59.356 -0.437 RESID 171 (T): CB 68.720 68.720 69.278 -0.558 RESID 171 (T): H 7.640 7.640 8.159 -0.519 RESID 172 (P): HA 4.217 4.217 4.530 -0.313 RESID 172 (P): CA 59.974 59.974 62.219 -2.245 RESID 172 (P): CB 32.065 32.065 32.618 -0.553 RESID 173 (V): N 126.160 126.160 122.241 3.919 RESID 173 (V): HA 4.241 4.241 4.557 -0.316 RESID 173 (V): CA 60.060 60.060 57.882 2.178 RESID 173 (V): CB 32.065 32.065 33.838 -1.773 RESID 173 (V): H 8.650 8.650 8.113 0.537 RESID 174 (P): HA 4.122 4.122 4.225 -0.103 RESID 174 (P): CA 59.383 59.383 63.142 -3.759 RESID 174 (P): CB 31.770 31.770 31.803 -0.033 RESID 175 (L): N 117.660 117.660 116.910 0.750 RESID 175 (L): HA 3.964 3.964 4.409 -0.445 RESID 175 (L): C 177.820 177.820 176.310 1.510 RESID 175 (L): CA 54.930 54.930 55.501 -0.571 RESID 175 (L): CB 41.520 41.520 42.111 -0.591 RESID 175 (L): H 7.690 7.690 7.911 -0.221 RESID 176 (F): N 126.420 126.420 111.675 14.745 RESID 176 (F): HA 4.830 4.830 5.013 -0.183 RESID 176 (F): CA 56.870 56.870 53.965 2.905 RESID 176 (F): CB 38.270 38.270 38.321 -0.051 RESID 176 (F): H 9.010 9.010 6.981 2.029 RESID 177 (P): HA 4.278 4.278 4.344 -0.066 RESID 177 (P): C 177.740 177.740 177.021 0.719 RESID 177 (P): CA 65.002 65.002 64.802 0.200 RESID 177 (P): CB 32.067 32.067 32.102 -0.035 RESID 178 (N): N 114.410 114.410 114.775 -0.365 RESID 178 (N): HA 4.582 4.582 4.684 -0.102 RESID 178 (N): C 175.590 175.590 176.320 -0.730 RESID 178 (N): CA 53.315 53.315 54.017 -0.702 RESID 178 (N): CB 37.384 37.384 38.919 -1.534 RESID 178 (N): H 8.650 8.650 8.164 0.486 RESID 179 (E): N 129.180 129.180 118.353 10.827 RESID 179 (E): HA 4.144 4.144 4.206 -0.062 RESID 179 (E): CA 57.565 57.565 56.857 0.708 RESID 179 (E): CB 30.883 30.883 29.784 1.099 RESID 179 (E): H 7.820 7.820 8.435 -0.615 RESID 180 (N): N 119.300 119.300 120.455 -1.155 RESID 180 (N): HA 4.670 4.670 4.858 -0.188 RESID 180 (N): C 174.630 174.630 175.553 -0.923 RESID 180 (N): CA 52.890 52.890 53.863 -0.973 RESID 180 (N): CB 38.861 38.861 37.588 1.273 RESID 180 (N): H 8.330 8.330 7.893 0.437 RESID 181 (L): N 123.830 123.830 122.830 1.000 RESID 181 (L): HA 4.547 4.547 4.711 -0.164 RESID 181 (L): CA 52.980 52.980 53.914 -0.934 RESID 181 (L): CB 41.520 41.520 40.577 0.943 RESID 181 (L): H 8.140 8.140 7.927 0.213 RESID 182 (P): C 176.300 176.300 177.330 -1.030 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 6.761 ----- RESID 73 (G): 2.821 ----- 0.873 0.740 ----- -0.395 RESID 74 (G): 1.598 ----- 0.244 -0.386 ----- 0.027 RESID 75 (E): 1.382 -0.344 0.879 1.327 -1.800 0.242 RESID 76 (N): -0.830 -0.190 0.980 -0.271 -1.460 -0.182 RESID 77 (E): 1.501 -0.387 1.518 0.192 -0.158 -0.046 RESID 78 (R): 1.483 -0.100 1.314 -0.235 -0.602 -0.021 RESID 79 (E): 4.114 -0.181 2.057 -0.779 -0.394 0.200 RESID 80 (D): 3.237 -0.168 1.174 0.091 -1.807 0.131 RESID 81 (L): 1.129 0.008 ----- -0.676 0.333 -0.011 RESID 82 (E): 1.915 0.267 ----- 1.294 0.864 -0.251 RESID 84 (E): 2.232 -0.179 -1.140 -0.204 ----- 0.435 RESID 85 (W): 2.501 -0.283 -0.809 2.017 -1.157 -0.075 RESID 86 (K): 0.169 -0.036 ----- -1.792 1.438 -0.804 RESID 87 (P): ----- -0.855 ----- 3.103 -1.357 ----- RESID 88 (P): ----- -0.653 -0.532 3.046 -1.280 ----- RESID 89 (D): -2.035 -0.382 -1.396 -0.194 -1.749 -0.466 RESID 90 (E): -4.102 -0.131 0.867 0.848 0.390 -0.272 RESID 91 (E): -0.764 -0.055 -0.304 0.091 -0.191 -0.377 RESID 92 (L): 2.690 -0.089 0.230 0.692 -0.691 0.232 RESID 93 (I): -2.623 -0.222 0.351 1.288 0.250 0.850 RESID 94 (K): -1.635 -0.137 -0.616 0.032 -1.111 -0.969 RESID 95 (K): -2.727 -0.018 1.297 0.972 1.178 0.268 RESID 96 (L): 0.608 -0.141 -0.874 0.023 1.214 0.938 RESID 97 (V): 0.246 -0.360 0.939 1.750 -0.699 0.816 RESID 98 (D): -0.332 -0.087 1.190 -0.017 -0.659 0.260 RESID 99 (Q): -0.490 -0.200 -0.890 -0.857 0.811 -0.265 RESID 100 (I): -1.691 -0.028 0.529 1.382 -0.056 1.070 RESID 101 (E): -0.253 -0.160 1.745 1.862 -1.549 1.466 RESID 102 (F): 0.826 -0.155 1.877 2.150 -2.584 0.036 RESID 103 (Y): -3.405 0.056 0.172 -1.586 -1.840 -0.971 RESID 104 (F): -1.013 0.697 -1.243 3.914 2.617 -0.081 RESID 105 (S): 1.174 0.681 -0.065 1.026 0.127 0.526 RESID 106 (D): -1.358 0.138 -0.020 1.669 -0.685 0.823 RESID 107 (E): -1.401 -0.524 0.939 1.404 0.016 0.106 RESID 108 (N): -1.088 -0.148 0.961 2.210 0.730 -0.517 RESID 109 (L): -1.145 -0.203 -2.640 0.242 0.186 1.008 RESID 110 (E): -3.642 -1.572 0.008 -0.222 -0.210 -0.510 RESID 111 (K): -2.124 -0.061 0.484 -0.768 0.461 -0.777 RESID 112 (D): 1.507 0.246 -0.941 0.299 -0.479 0.198 RESID 113 (A): 3.084 -0.079 1.666 0.963 -0.022 0.048 RESID 114 (F): 1.217 -0.331 0.302 1.910 0.602 1.401 RESID 115 (L): 1.666 -0.270 1.555 1.257 -0.527 0.151 RESID 116 (L): 1.655 -0.458 -0.443 0.899 -0.753 1.063 RESID 117 (K): -1.181 -0.108 0.328 0.358 -0.096 -0.101 RESID 118 (H): -1.590 -0.396 ----- 2.057 0.649 -0.689 RESID 119 (V): 9.602 -0.315 ----- -2.531 0.416 -0.106 RESID 124 (L): -1.296 -1.661 ----- 0.019 -0.327 -0.232 RESID 125 (G): 0.191 ----- ----- 1.452 ----- 0.264 RESID 126 (Y): ----- -0.267 1.518 -0.406 ----- ----- RESID 127 (V): -2.150 0.020 ----- -0.296 3.183 1.308 RESID 128 (S): -3.096 -0.007 -0.019 -0.114 -0.152 -0.180 RESID 129 (V): 0.719 -0.065 ----- 1.312 0.026 -0.316 RESID 130 (K): ----- ----- 0.187 ----- ----- ----- RESID 131 (L): 4.290 -0.197 2.097 0.579 0.018 0.113 RESID 132 (L): -1.087 0.117 -0.699 0.388 0.699 0.037 RESID 133 (T): 4.709 0.361 -2.506 1.326 1.463 0.244 RESID 134 (S): -1.969 0.455 0.119 0.767 1.470 0.400 RESID 135 (F): -0.026 0.331 ----- 0.500 -1.359 -0.056 RESID 136 (K): ----- 0.026 0.222 -3.168 0.765 ----- RESID 137 (K): -1.733 0.211 1.236 1.273 0.496 1.243 RESID 138 (V): 1.017 -0.080 -0.368 0.858 -1.310 0.567 RESID 139 (K): 0.701 0.200 0.153 -0.979 -1.570 -0.607 RESID 140 (H): -3.168 -0.068 -0.143 -0.193 1.124 -0.571 RESID 141 (L): 0.318 -0.034 ----- -1.113 0.433 -0.003 RESID 142 (T): 3.801 -0.047 -3.449 0.700 -0.969 0.407 RESID 143 (R): -0.012 0.407 1.219 -0.966 0.336 -0.198 RESID 144 (D): 3.006 0.117 0.818 -0.142 3.284 0.413 RESID 145 (W): 4.816 -0.143 -0.292 -1.019 -1.230 0.369 RESID 146 (R): 3.226 0.709 3.256 0.278 -0.468 -0.095 RESID 147 (T): 4.833 -0.020 -1.449 0.888 1.574 -0.246 RESID 148 (T): 1.678 0.157 -0.291 -0.685 -0.224 -0.304 RESID 149 (A): -3.682 -0.344 -0.404 1.197 0.021 1.161 RESID 150 (H): -3.775 -0.225 0.067 0.989 1.095 -0.442 RESID 151 (A): -5.331 -0.209 -1.441 -0.458 1.438 -0.733 RESID 152 (L): -7.909 -0.215 -0.671 -0.171 0.126 0.024 RESID 153 (K): -0.020 -0.231 -0.108 0.430 -0.928 -0.390 RESID 154 (Y): 0.099 -0.500 1.229 1.642 -1.389 0.336 RESID 155 (S): -3.806 -0.099 1.542 -0.558 1.385 -1.204 RESID 156 (V): -5.211 0.231 0.560 -4.724 -0.188 0.398 RESID 157 (V): -3.019 0.280 -1.064 -1.622 0.895 -0.100 RESID 158 (L): 4.019 0.580 -0.354 0.194 -1.017 0.338 RESID 159 (E): -1.770 0.105 ----- -0.414 4.582 0.782 RESID 160 (L): -0.155 0.488 1.376 -0.003 2.303 0.142 RESID 161 (N): -0.906 -0.180 0.176 -1.753 -4.013 0.030 RESID 162 (E): -4.183 -0.095 0.135 1.298 -0.233 -0.024 RESID 163 (D): -4.116 -0.161 0.544 -1.396 0.006 -0.751 RESID 164 (H): -3.655 -0.127 -2.240 -0.338 0.025 -0.746 RESID 165 (R): -0.827 -0.000 0.313 -0.185 0.226 0.348 RESID 166 (K): 2.148 -0.239 -2.882 0.427 0.206 0.765 RESID 167 (V): -3.059 0.775 -1.683 -3.207 1.245 0.247 RESID 168 (R): -3.798 0.159 -0.470 -0.569 2.204 -0.379 RESID 169 (R): 1.729 -0.060 0.900 0.297 -0.130 0.410 RESID 170 (T): 3.777 -0.506 ----- 1.925 -1.341 -0.311 RESID 171 (T): -4.002 -0.329 ----- -0.437 -0.558 -0.519 RESID 172 (P): ----- -0.313 ----- -2.245 -0.553 ----- RESID 173 (V): 3.919 -0.316 ----- 2.178 -1.773 0.537 RESID 174 (P): ----- -0.103 ----- -3.759 -0.033 ----- RESID 175 (L): 0.750 -0.445 1.510 -0.571 -0.591 -0.221 RESID 176 (F): 14.745 -0.183 ----- 2.905 -0.051 2.029 RESID 177 (P): ----- -0.066 0.719 0.200 -0.035 ----- RESID 178 (N): -0.365 -0.102 -0.730 -0.702 -1.534 0.486 RESID 179 (E): 10.827 -0.062 ----- 0.708 1.099 -0.615 RESID 180 (N): -1.155 -0.188 -0.923 -0.973 1.273 0.437 RESID 181 (L): 1.000 -0.164 ----- -0.934 0.943 0.213 RESID 182 (P): ----- ----- -1.030 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.350 ppm Count: 96 Average Difference: -0.145 +/- 3.364 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 107 Average Difference: 0.122 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 84 Average Difference: -0.110 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 1.435 ppm Count: 104 Average Difference: -0.223 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 1.435 ppm Count: 100 Average Difference: -0.061 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 96 Average Difference: -0.096 +/- 0.592 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.419 -0.079 RESID 71 (A): CA 54.633 54.633 52.067 2.566 RESID 71 (A): CB 18.769 18.769 19.976 -1.207 RESID 72 (S): CB 71.097 71.097 63.489 7.608 RESID 73 (G): N 111.220 111.220 113.534 -2.314 RESID 73 (G): C 174.830 174.830 174.236 0.594 RESID 73 (G): CA 45.362 45.362 45.009 0.353 RESID 73 (G): H 8.490 8.490 8.171 0.319 RESID 74 (G): N 108.920 108.920 108.787 0.133 RESID 74 (G): C 174.590 174.590 173.557 1.033 RESID 74 (G): CA 44.475 44.475 44.935 -0.460 RESID 74 (G): H 8.310 8.310 8.058 0.252 RESID 75 (E): N 120.660 120.660 121.084 -0.424 RESID 75 (E): HA 4.199 4.199 4.277 -0.078 RESID 75 (E): C 176.640 176.640 175.111 1.529 RESID 75 (E): CA 57.065 57.065 56.628 0.437 RESID 75 (E): CB 29.702 29.702 30.632 -0.930 RESID 75 (E): H 8.520 8.520 8.510 0.010 RESID 76 (N): N 118.870 118.870 121.557 -2.687 RESID 76 (N): HA 4.611 4.611 4.436 0.175 RESID 76 (N): C 175.310 175.310 173.712 1.598 RESID 76 (N): CA 53.315 53.315 53.958 -0.643 RESID 76 (N): CB 38.441 38.441 38.997 -0.556 RESID 76 (N): H 8.510 8.510 8.412 0.098 RESID 77 (E): N 121.120 121.120 119.888 1.232 RESID 77 (E): HA 4.217 4.217 4.523 -0.306 RESID 77 (E): C 176.880 176.880 175.816 1.064 RESID 77 (E): CA 56.920 56.920 55.506 1.414 RESID 77 (E): CB 29.997 29.997 31.147 -1.150 RESID 77 (E): H 8.310 8.310 8.432 -0.122 RESID 78 (R): N 121.400 121.400 121.165 0.235 RESID 78 (R): HA 4.278 4.278 4.509 -0.231 RESID 78 (R): C 176.390 176.390 175.779 0.611 RESID 78 (R): CA 56.220 56.220 57.479 -1.259 RESID 78 (R): CB 30.293 30.293 31.435 -1.142 RESID 78 (R): H 8.290 8.290 8.590 -0.300 RESID 79 (E): N 122.330 122.330 116.015 6.315 RESID 79 (E): HA 4.234 4.234 4.322 -0.088 RESID 79 (E): C 177.750 177.750 175.223 2.527 RESID 79 (E): CA 56.590 56.590 56.807 -0.217 RESID 79 (E): CB 30.130 30.130 30.488 -0.358 RESID 79 (E): H 8.500 8.500 8.249 0.251 RESID 80 (D): N 121.420 121.420 119.613 1.807 RESID 80 (D): HA 4.558 4.558 4.768 -0.210 RESID 80 (D): C 176.220 176.220 175.697 0.523 RESID 80 (D): CA 54.250 54.250 53.737 0.513 RESID 80 (D): CB 40.930 40.930 41.755 -0.825 RESID 80 (D): H 8.470 8.470 8.116 0.354 RESID 81 (L): N 122.090 122.090 123.565 -1.475 RESID 81 (L): HA 4.279 4.279 4.409 -0.130 RESID 81 (L): CA 55.120 55.120 54.526 0.594 RESID 81 (L): CB 42.407 42.407 40.815 1.592 RESID 81 (L): H 8.130 8.130 7.905 0.225 RESID 82 (E): N 121.387 121.387 119.399 1.988 RESID 82 (E): HA 4.286 4.286 4.446 -0.160 RESID 82 (E): CA 58.769 58.769 56.727 2.042 RESID 82 (E): CB 29.997 29.997 30.032 -0.035 RESID 82 (E): H 8.395 8.395 7.743 0.652 RESID 84 (E): N 122.202 122.202 126.207 -4.005 RESID 84 (E): HA 4.233 4.233 4.591 -0.358 RESID 84 (E): C 174.970 174.970 175.684 -0.714 RESID 84 (E): CA 55.769 55.769 55.704 0.065 RESID 84 (E): H 8.441 8.441 8.710 -0.269 RESID 85 (W): N 125.675 125.675 123.678 1.997 RESID 85 (W): HA 4.199 4.199 4.674 -0.475 RESID 85 (W): C 174.920 174.920 175.921 -1.001 RESID 85 (W): CA 59.159 59.159 56.637 2.522 RESID 85 (W): CB 28.879 28.879 30.221 -1.342 RESID 85 (W): H 8.384 8.384 8.033 0.351 RESID 86 (K): N 127.860 127.860 128.123 -0.263 RESID 86 (K): HA 4.177 4.177 4.272 -0.095 RESID 86 (K): CA 52.090 52.090 54.481 -2.392 RESID 86 (K): CB 33.543 33.543 32.465 1.078 RESID 86 (K): H 7.190 7.190 8.283 -1.093 RESID 87 (P): HA 3.192 3.192 4.117 -0.925 RESID 87 (P): CA 64.610 64.610 61.547 3.063 RESID 87 (P): CB 29.702 29.702 31.196 -1.494 RESID 88 (P): HA 3.826 3.826 4.615 -0.789 RESID 88 (P): C 174.710 174.710 175.275 -0.565 RESID 88 (P): CA 64.906 64.906 61.976 2.930 RESID 88 (P): CB 32.065 32.065 33.632 -1.567 RESID 89 (D): N 117.210 117.210 119.007 -1.797 RESID 89 (D): HA 4.417 4.417 4.882 -0.465 RESID 89 (D): C 175.760 175.760 177.015 -1.255 RESID 89 (D): CA 52.784 52.784 53.036 -0.252 RESID 89 (D): CB 41.628 41.628 43.834 -2.206 RESID 89 (D): H 7.890 7.890 8.491 -0.601 RESID 90 (E): N 117.530 117.530 121.619 -4.089 RESID 90 (E): HA 3.701 3.701 3.839 -0.138 RESID 90 (E): C 178.630 178.630 177.689 0.941 RESID 90 (E): CA 60.230 60.230 59.316 0.915 RESID 90 (E): CB 29.411 29.411 29.080 0.331 RESID 90 (E): H 8.560 8.560 8.832 -0.272 RESID 91 (E): N 119.410 119.410 119.792 -0.382 RESID 91 (E): HA 3.977 3.977 4.036 -0.059 RESID 91 (E): C 178.650 178.650 178.890 -0.240 RESID 91 (E): CA 59.159 59.159 59.186 -0.027 RESID 91 (E): CB 28.847 28.847 28.994 -0.146 RESID 91 (E): H 8.210 8.210 8.602 -0.392 RESID 92 (L): N 122.690 122.690 120.232 2.458 RESID 92 (L): HA 4.141 4.141 4.258 -0.117 RESID 92 (L): C 178.980 178.980 178.751 0.229 RESID 92 (L): CA 57.565 57.565 56.734 0.831 RESID 92 (L): CB 40.930 40.930 41.599 -0.668 RESID 92 (L): H 7.900 7.900 7.674 0.226 RESID 93 (I): N 118.640 118.640 120.713 -2.073 RESID 93 (I): HA 3.440 3.440 3.696 -0.256 RESID 93 (I): C 178.500 178.500 178.237 0.263 RESID 93 (I): CA 66.770 66.770 65.416 1.354 RESID 93 (I): CB 37.910 37.910 37.556 0.354 RESID 93 (I): H 8.390 8.390 7.607 0.783 RESID 94 (K): N 117.950 117.950 119.475 -1.525 RESID 94 (K): HA 3.841 3.841 4.026 -0.185 RESID 94 (K): C 178.660 178.660 178.961 -0.301 RESID 94 (K): CA 59.540 59.540 59.669 -0.129 RESID 94 (K): CB 30.980 30.980 32.290 -1.310 RESID 94 (K): H 7.560 7.560 8.321 -0.761 RESID 95 (K): N 116.640 116.640 120.248 -3.608 RESID 95 (K): HA 4.094 4.094 4.044 0.050 RESID 95 (K): C 180.510 180.510 179.023 1.487 RESID 95 (K): CA 59.750 59.750 58.793 0.957 RESID 95 (K): CB 33.247 33.247 32.159 1.088 RESID 95 (K): H 7.660 7.660 7.328 0.332 RESID 96 (L): N 120.810 120.810 120.502 0.308 RESID 96 (L): HA 3.914 3.914 3.965 -0.051 RESID 96 (L): C 178.490 178.490 179.302 -0.812 RESID 96 (L): CA 58.590 58.590 58.216 0.374 RESID 96 (L): CB 43.293 43.293 42.184 1.109 RESID 96 (L): H 8.510 8.510 7.888 0.622 RESID 97 (V): N 119.720 119.720 119.293 0.427 RESID 97 (V): HA 3.250 3.250 3.424 -0.174 RESID 97 (V): C 177.990 177.990 176.722 1.268 RESID 97 (V): CA 68.189 68.189 66.092 2.097 RESID 97 (V): CB 31.179 31.179 31.643 -0.464 RESID 97 (V): H 8.840 8.840 7.824 1.016 RESID 98 (D): N 117.970 117.970 118.818 -0.848 RESID 98 (D): HA 4.345 4.345 4.342 0.003 RESID 98 (D): C 179.880 179.880 178.860 1.020 RESID 98 (D): CA 57.034 57.034 57.623 -0.589 RESID 98 (D): CB 40.035 40.035 40.568 -0.533 RESID 98 (D): H 8.420 8.420 7.873 0.547 RESID 99 (Q): N 118.030 118.030 118.179 -0.149 RESID 99 (Q): HA 4.045 4.045 4.152 -0.107 RESID 99 (Q): C 177.980 177.980 178.316 -0.336 RESID 99 (Q): CA 57.600 57.600 58.586 -0.986 RESID 99 (Q): CB 29.406 29.406 28.777 0.629 RESID 99 (Q): H 7.920 7.920 7.955 -0.035 RESID 100 (I): N 119.140 119.140 120.566 -1.426 RESID 100 (I): HA 4.069 4.069 2.147 1.922 RESID 100 (I): C 178.690 178.690 177.898 0.792 RESID 100 (I): CA 65.190 65.190 62.811 2.379 RESID 100 (I): CB 36.497 36.497 36.425 0.072 RESID 100 (I): H 8.660 8.660 7.181 1.479 RESID 101 (E): N 119.410 119.410 118.295 1.115 RESID 101 (E): HA 3.856 3.856 3.800 0.056 RESID 101 (E): C 180.210 180.210 178.179 2.031 RESID 101 (E): CA 61.400 61.400 59.224 2.176 RESID 101 (E): CB 28.224 28.224 29.377 -1.153 RESID 101 (E): H 9.220 9.220 7.716 1.504 RESID 102 (F): N 118.190 118.190 117.326 0.864 RESID 102 (F): HA 4.247 4.247 4.511 -0.264 RESID 102 (F): C 179.540 179.540 177.409 2.131 RESID 102 (F): CA 62.346 62.346 59.948 2.398 RESID 102 (F): CB 37.379 37.379 40.646 -3.267 RESID 102 (F): H 7.720 7.720 7.578 0.142 RESID 103 (Y): N 120.220 120.220 118.209 2.011 RESID 103 (Y): HA 4.248 4.248 4.944 -0.696 RESID 103 (Y): C 176.620 176.620 175.867 0.753 RESID 103 (Y): CA 59.159 59.159 56.049 3.110 RESID 103 (Y): CB 36.316 36.316 37.108 -0.792 RESID 103 (Y): H 7.860 7.860 8.510 -0.650 RESID 104 (F): N 112.310 112.310 116.504 -4.194 RESID 104 (F): HA 4.257 4.257 4.721 -0.464 RESID 104 (F): C 173.850 173.850 174.890 -1.040 RESID 104 (F): CA 59.500 59.500 56.128 3.372 RESID 104 (F): CB 40.339 40.339 39.503 0.836 RESID 104 (F): H 7.530 7.530 8.449 -0.919 RESID 105 (S): N 117.570 117.570 117.470 0.100 RESID 105 (S): HA 4.299 4.299 3.819 0.480 RESID 105 (S): C 174.770 174.770 175.464 -0.694 RESID 105 (S): CA 58.720 58.720 58.771 -0.051 RESID 105 (S): CB 64.680 64.680 64.291 0.389 RESID 105 (S): H 7.700 7.700 7.290 0.410 RESID 106 (D): N 123.930 123.930 124.338 -0.408 RESID 106 (D): HA 4.355 4.355 4.168 0.187 RESID 106 (D): C 178.370 178.370 177.594 0.776 RESID 106 (D): CA 58.530 58.530 57.439 1.091 RESID 106 (D): CB 39.504 39.504 40.377 -0.873 RESID 106 (D): H 9.350 9.350 8.610 0.740 RESID 107 (E): N 117.090 117.090 117.658 -0.568 RESID 107 (E): HA 3.875 3.875 4.301 -0.426 RESID 107 (E): C 178.540 178.540 177.671 0.869 RESID 107 (E): CA 59.159 59.159 57.641 1.518 RESID 107 (E): CB 28.879 28.879 29.171 -0.292 RESID 107 (E): H 8.510 8.510 8.258 0.252 RESID 108 (N): N 114.920 114.920 117.276 -2.356 RESID 108 (N): HA 4.395 4.395 4.599 -0.204 RESID 108 (N): C 177.350 177.350 177.107 0.243 RESID 108 (N): CA 56.503 56.503 54.125 2.378 RESID 108 (N): CB 40.035 40.035 39.411 0.624 RESID 108 (N): H 7.370 7.370 7.899 -0.529 RESID 109 (L): N 119.790 119.790 120.794 -1.004 RESID 109 (L): HA 3.832 3.832 4.188 -0.356 RESID 109 (L): C 176.640 176.640 179.168 -2.528 RESID 109 (L): CA 58.380 58.380 58.272 0.108 RESID 109 (L): CB 41.816 41.816 41.590 0.226 RESID 109 (L): H 8.810 8.810 8.192 0.618 RESID 110 (E): N 114.190 114.190 118.057 -3.867 RESID 110 (E): HA 2.753 2.753 4.495 -1.742 RESID 110 (E): C 177.170 177.170 177.536 -0.366 RESID 110 (E): CA 58.610 58.610 58.865 -0.255 RESID 110 (E): CB 28.879 28.879 29.451 -0.572 RESID 110 (E): H 7.260 7.260 7.736 -0.476 RESID 111 (K): N 114.020 114.020 115.643 -1.623 RESID 111 (K): HA 4.369 4.369 4.556 -0.187 RESID 111 (K): C 176.160 176.160 175.787 0.373 RESID 111 (K): CA 55.440 55.440 56.230 -0.790 RESID 111 (K): CB 33.838 33.838 33.245 0.593 RESID 111 (K): H 6.950 6.950 7.904 -0.954 RESID 112 (D): N 123.600 123.600 120.969 2.631 RESID 112 (D): HA 4.424 4.424 4.914 -0.490 RESID 112 (D): C 173.950 173.950 175.471 -1.521 RESID 112 (D): CA 52.800 52.800 52.322 0.478 RESID 112 (D): CB 40.035 40.035 40.487 -0.452 RESID 112 (D): H 7.850 7.850 8.104 -0.254 RESID 113 (A): N 126.190 126.190 125.284 0.906 RESID 113 (A): HA 4.013 4.013 4.143 -0.130 RESID 113 (A): C 180.040 180.040 178.365 1.675 RESID 113 (A): CA 54.909 54.909 54.182 0.727 RESID 113 (A): CB 18.769 18.769 18.667 0.102 RESID 113 (A): H 7.930 7.930 8.050 -0.120 RESID 114 (F): N 117.990 117.990 119.478 -1.488 RESID 114 (F): HA 4.206 4.206 4.116 0.090 RESID 114 (F): C 177.330 177.330 176.483 0.847 RESID 114 (F): CA 61.230 61.230 61.141 0.089 RESID 114 (F): CB 38.972 38.972 38.850 0.122 RESID 114 (F): H 8.270 8.270 8.025 0.245 RESID 115 (L): N 120.710 120.710 117.556 3.154 RESID 115 (L): HA 3.932 3.932 3.627 0.305 RESID 115 (L): C 179.100 179.100 177.330 1.770 RESID 115 (L): CA 57.370 57.370 56.250 1.120 RESID 115 (L): CB 41.816 41.816 42.248 -0.431 RESID 115 (L): H 7.910 7.910 7.422 0.488 RESID 116 (L): N 119.340 119.340 118.657 0.683 RESID 116 (L): HA 3.886 3.886 4.098 -0.212 RESID 116 (L): C 178.210 178.210 178.787 -0.577 RESID 116 (L): CA 58.120 58.120 57.351 0.769 RESID 116 (L): CB 40.930 40.930 41.370 -0.440 RESID 116 (L): H 8.560 8.560 7.239 1.321 RESID 117 (K): N 116.530 116.530 117.044 -0.514 RESID 117 (K): HA 3.849 3.849 3.928 -0.079 RESID 117 (K): C 179.500 179.500 178.170 1.330 RESID 117 (K): CA 59.620 59.620 59.132 0.488 RESID 117 (K): CB 31.474 31.474 32.020 -0.546 RESID 117 (K): H 7.700 7.700 8.277 -0.577 RESID 118 (H): N 117.150 117.150 115.745 1.405 RESID 118 (H): HA 3.943 3.943 4.175 -0.232 RESID 118 (H): CA 61.283 61.283 58.099 3.184 RESID 118 (H): CB 30.473 30.473 29.743 0.730 RESID 118 (H): H 7.120 7.120 7.720 -0.600 RESID 119 (V): N 120.888 120.888 116.617 4.271 RESID 119 (V): HA 3.888 3.888 3.958 -0.070 RESID 119 (V): CA 61.451 61.451 64.930 -3.479 RESID 119 (V): CB 32.065 32.065 32.350 -0.285 RESID 119 (V): H 8.005 8.005 7.816 0.189 RESID 124 (L): N 118.519 118.519 117.220 1.299 RESID 124 (L): HA 3.095 3.095 4.653 -1.558 RESID 124 (L): CA 54.065 54.065 54.327 -0.262 RESID 124 (L): CB 42.407 42.407 41.442 0.965 RESID 124 (L): H 7.413 7.413 8.110 -0.697 RESID 125 (G): N 108.897 108.897 105.388 3.509 RESID 125 (G): CA 45.953 45.953 44.757 1.196 RESID 125 (G): H 8.100 8.100 8.373 -0.273 RESID 126 (Y): HA 4.464 4.464 4.718 -0.254 RESID 126 (Y): C 176.920 176.920 174.435 2.485 RESID 126 (Y): CA 56.428 56.428 56.708 -0.280 RESID 127 (V): N 120.600 120.600 122.691 -2.091 RESID 127 (V): HA 4.188 4.188 4.199 -0.011 RESID 127 (V): CA 60.810 60.810 60.688 0.122 RESID 127 (V): CB 35.611 35.611 32.721 2.890 RESID 127 (V): H 9.640 9.640 8.409 1.231 RESID 128 (S): N 119.600 119.600 123.416 -3.816 RESID 128 (S): HA 4.429 4.429 4.437 -0.008 RESID 128 (S): C 175.780 175.780 175.402 0.378 RESID 128 (S): CA 58.180 58.180 59.352 -1.172 RESID 128 (S): CB 63.260 63.260 63.308 -0.048 RESID 128 (S): H 8.630 8.630 8.907 -0.277 RESID 129 (V): N 129.140 129.140 126.682 2.458 RESID 129 (V): HA 3.586 3.586 3.716 -0.130 RESID 129 (V): CA 66.390 66.390 65.326 1.063 RESID 129 (V): CB 31.770 31.770 31.800 -0.030 RESID 129 (V): H 8.800 8.800 9.103 -0.303 RESID 130 (K): C 178.830 178.830 178.629 0.201 RESID 131 (L): N 122.480 122.480 117.722 4.758 RESID 131 (L): HA 3.959 3.959 4.294 -0.335 RESID 131 (L): C 180.140 180.140 178.536 1.604 RESID 131 (L): CA 58.060 58.060 57.688 0.372 RESID 131 (L): CB 41.520 41.520 41.721 -0.201 RESID 131 (L): H 7.470 7.470 7.320 0.150 RESID 132 (L): N 118.680 118.680 120.934 -2.254 RESID 132 (L): HA 3.954 3.954 4.232 -0.278 RESID 132 (L): C 177.580 177.580 179.110 -1.530 RESID 132 (L): CA 58.096 58.096 57.903 0.193 RESID 132 (L): CB 41.628 41.628 41.022 0.606 RESID 132 (L): H 7.470 7.470 7.391 0.079 RESID 133 (T): N 112.120 112.120 109.178 2.942 RESID 133 (T): HA 3.938 3.938 3.618 0.320 RESID 133 (T): C 172.470 172.470 174.461 -1.991 RESID 133 (T): CA 65.560 65.560 65.079 0.481 RESID 133 (T): CB 69.490 69.490 67.885 1.605 RESID 133 (T): H 7.520 7.520 7.578 -0.058 RESID 134 (S): N 113.230 113.230 114.770 -1.540 RESID 134 (S): HA 4.401 4.401 3.947 0.454 RESID 134 (S): C 174.450 174.450 173.467 0.983 RESID 134 (S): CA 58.730 58.730 56.720 2.010 RESID 134 (S): CB 64.471 64.471 63.047 1.424 RESID 134 (S): H 7.370 7.370 7.140 0.230 RESID 135 (F): N 124.420 124.420 123.545 0.875 RESID 135 (F): HA 4.604 4.604 4.357 0.247 RESID 135 (F): CA 56.280 56.280 54.262 2.018 RESID 135 (F): CB 37.910 37.910 40.348 -2.438 RESID 135 (F): H 7.550 7.550 7.498 0.052 RESID 136 (K): HA 3.720 3.720 3.735 -0.015 RESID 136 (K): C 178.200 178.200 177.695 0.505 RESID 136 (K): CA 57.315 57.315 59.901 -2.586 RESID 136 (K): CB 32.656 32.656 32.033 0.623 RESID 137 (K): N 113.900 113.900 116.425 -2.525 RESID 137 (K): HA 4.091 4.091 3.884 0.207 RESID 137 (K): C 178.280 178.280 177.762 0.518 RESID 137 (K): CA 58.790 58.790 58.088 0.702 RESID 137 (K): CB 31.770 31.770 31.586 0.184 RESID 137 (K): H 7.990 7.990 6.994 0.996 RESID 138 (V): N 118.460 118.460 119.158 -0.698 RESID 138 (V): HA 3.740 3.740 3.836 -0.096 RESID 138 (V): C 177.590 177.590 177.754 -0.164 RESID 138 (V): CA 66.010 66.010 65.224 0.786 RESID 138 (V): CB 31.179 31.179 32.493 -1.314 RESID 138 (V): H 7.840 7.840 7.719 0.121 RESID 139 (K): N 119.470 119.470 119.135 0.335 RESID 139 (K): HA 4.662 4.662 4.376 0.286 RESID 139 (K): C 177.520 177.520 177.241 0.279 RESID 139 (K): CA 58.270 58.270 59.295 -1.025 RESID 139 (K): CB 30.588 30.588 32.187 -1.599 RESID 139 (K): H 7.800 7.800 8.442 -0.642 RESID 140 (H): N 114.770 114.770 116.808 -2.038 RESID 140 (H): HA 4.396 4.396 4.307 0.089 RESID 140 (H): C 176.060 176.060 176.631 -0.571 RESID 140 (H): CA 57.034 57.034 57.696 -0.662 RESID 140 (H): CB 30.473 30.473 29.695 0.778 RESID 140 (H): H 7.220 7.220 7.693 -0.473 RESID 141 (L): N 119.310 119.310 118.427 0.883 RESID 141 (L): HA 4.237 4.237 4.206 0.031 RESID 141 (L): CA 55.790 55.790 56.925 -1.135 RESID 141 (L): CB 42.998 42.998 42.821 0.177 RESID 141 (L): H 7.990 7.990 8.077 -0.087 RESID 142 (T): N 113.150 113.150 107.462 5.688 RESID 142 (T): HA 4.414 4.414 4.519 -0.105 RESID 142 (T): C 169.770 169.770 173.291 -3.521 RESID 142 (T): CA 61.770 61.770 61.240 0.530 RESID 142 (T): CB 69.040 69.040 70.679 -1.639 RESID 142 (T): H 8.280 8.280 7.694 0.586 RESID 143 (R): N 120.030 120.030 118.680 1.350 RESID 143 (R): HA 4.627 4.627 3.608 1.019 RESID 143 (R): C 176.220 176.220 176.026 0.194 RESID 143 (R): CA 54.480 54.480 57.358 -2.878 RESID 143 (R): CB 30.588 30.588 29.837 0.750 RESID 143 (R): H 8.210 8.210 8.420 -0.210 RESID 144 (D): N 123.740 123.740 122.127 1.613 RESID 144 (D): HA 4.870 4.870 4.532 0.338 RESID 144 (D): C 176.740 176.740 175.913 0.827 RESID 144 (D): CA 52.680 52.680 54.451 -1.771 RESID 144 (D): CB 43.589 43.589 38.739 4.850 RESID 144 (D): H 8.510 8.510 8.472 0.038 RESID 145 (W): N 127.670 127.670 121.879 5.791 RESID 145 (W): HA 4.524 4.524 4.574 -0.050 RESID 145 (W): C 176.500 176.500 177.931 -1.431 RESID 145 (W): CA 56.133 56.133 58.300 -2.167 RESID 145 (W): CB 27.633 27.633 28.814 -1.181 RESID 145 (W): H 8.880 8.880 8.578 0.302 RESID 146 (R): N 121.190 121.190 117.039 4.151 RESID 146 (R): HA 4.724 4.724 3.608 1.116 RESID 146 (R): C 180.660 180.660 177.104 3.556 RESID 146 (R): CA 58.630 58.630 58.797 -0.167 RESID 146 (R): CB 27.929 27.929 28.132 -0.203 RESID 146 (R): H 7.640 7.640 8.377 -0.737 RESID 147 (T): N 120.360 120.360 108.665 11.695 RESID 147 (T): HA 4.694 4.694 4.587 0.107 RESID 147 (T): C 175.110 175.110 176.223 -1.113 RESID 147 (T): CA 67.658 67.658 65.567 2.091 RESID 147 (T): CB 70.314 70.314 68.650 1.664 RESID 147 (T): H 7.790 7.790 7.830 -0.040 RESID 148 (T): N 118.990 118.990 119.369 -0.379 RESID 148 (T): HA 4.175 4.175 4.122 0.053 RESID 148 (T): C 175.730 175.730 176.196 -0.466 RESID 148 (T): CA 66.910 66.910 66.672 0.238 RESID 148 (T): CB 68.474 68.474 68.135 0.339 RESID 148 (T): H 7.520 7.520 8.009 -0.489 RESID 149 (A): N 120.840 120.840 124.667 -3.827 RESID 149 (A): HA 3.836 3.836 4.163 -0.327 RESID 149 (A): C 178.510 178.510 179.021 -0.511 RESID 149 (A): CA 55.971 55.971 54.880 1.091 RESID 149 (A): CB 18.474 18.474 18.316 0.158 RESID 149 (A): H 8.750 8.750 7.478 1.272 RESID 150 (H): N 115.430 115.430 119.219 -3.789 RESID 150 (H): HA 3.972 3.972 4.324 -0.352 RESID 150 (H): C 177.730 177.730 177.847 -0.117 RESID 150 (H): CA 60.221 60.221 58.806 1.415 RESID 150 (H): CB 31.535 31.535 30.152 1.383 RESID 150 (H): H 7.800 7.800 7.790 0.010 RESID 151 (A): N 117.280 117.280 121.614 -4.334 RESID 151 (A): HA 4.148 4.148 4.332 -0.184 RESID 151 (A): C 178.660 178.660 180.504 -1.844 RESID 151 (A): CA 54.990 54.990 55.261 -0.271 RESID 151 (A): CB 19.849 19.849 18.398 1.451 RESID 151 (A): H 8.160 8.160 8.887 -0.727 RESID 152 (L): N 112.510 112.510 118.936 -6.426 RESID 152 (L): HA 3.840 3.840 4.062 -0.222 RESID 152 (L): C 178.260 178.260 179.149 -0.889 RESID 152 (L): CA 56.750 56.750 57.183 -0.433 RESID 152 (L): CB 41.225 41.225 41.251 -0.026 RESID 152 (L): H 7.830 7.830 7.710 0.120 RESID 153 (K): N 120.530 120.530 118.480 2.050 RESID 153 (K): HA 3.715 3.715 4.030 -0.315 RESID 153 (K): C 177.240 177.240 177.581 -0.341 RESID 153 (K): CA 59.120 59.120 58.972 0.148 RESID 153 (K): CB 31.179 31.179 32.208 -1.028 RESID 153 (K): H 7.500 7.500 7.802 -0.302 RESID 154 (Y): N 115.650 115.650 115.402 0.248 RESID 154 (Y): HA 4.223 4.223 4.688 -0.465 RESID 154 (Y): C 176.010 176.010 174.922 1.088 RESID 154 (Y): CA 58.096 58.096 56.565 1.531 RESID 154 (Y): CB 36.848 36.848 37.955 -1.107 RESID 154 (Y): H 8.020 8.020 7.421 0.599 RESID 155 (S): N 113.770 113.770 116.797 -3.027 RESID 155 (S): HA 4.515 4.515 4.669 -0.154 RESID 155 (S): C 175.610 175.610 173.709 1.901 RESID 155 (S): CA 57.450 57.450 57.352 0.097 RESID 155 (S): CB 64.370 64.370 63.138 1.232 RESID 155 (S): H 7.110 7.110 8.294 -1.184 RESID 156 (V): N 121.740 121.740 127.121 -5.381 RESID 156 (V): HA 4.447 4.447 4.193 0.254 RESID 156 (V): C 177.090 177.090 176.603 0.487 RESID 156 (V): CA 57.340 57.340 61.855 -4.515 RESID 156 (V): CB 31.770 31.770 31.975 -0.205 RESID 156 (V): H 9.150 9.150 8.835 0.315 RESID 157 (V): N 117.050 117.050 120.235 -3.185 RESID 157 (V): HA 4.173 4.173 3.855 0.318 RESID 157 (V): C 174.660 174.660 176.393 -1.733 RESID 157 (V): CA 62.346 62.346 64.319 -1.973 RESID 157 (V): CB 33.129 33.129 31.879 1.250 RESID 157 (V): H 7.500 7.500 7.686 -0.186 RESID 158 (L): N 120.750 120.750 116.681 4.069 RESID 158 (L): HA 4.979 4.979 4.299 0.680 RESID 158 (L): C 175.570 175.570 176.172 -0.602 RESID 158 (L): CA 52.550 52.550 52.723 -0.173 RESID 158 (L): CB 42.691 42.691 43.005 -0.314 RESID 158 (L): H 7.570 7.570 7.369 0.201 RESID 159 (E): N 119.030 119.030 120.079 -1.049 RESID 159 (E): HA 4.644 4.644 4.524 0.120 RESID 159 (E): CA 53.846 53.846 54.537 -0.691 RESID 159 (E): CB 33.838 33.838 29.729 4.109 RESID 159 (E): H 8.990 8.990 8.068 0.922 RESID 160 (L): N 125.630 125.630 125.421 0.209 RESID 160 (L): HA 5.129 5.129 4.606 0.523 RESID 160 (L): C 178.400 178.400 176.857 1.543 RESID 160 (L): CA 53.846 53.846 53.698 0.148 RESID 160 (L): CB 45.362 45.362 43.695 1.667 RESID 160 (L): H 8.510 8.510 8.320 0.190 RESID 161 (N): N 120.300 120.300 120.987 -0.687 RESID 161 (N): HA 4.538 4.538 4.799 -0.261 RESID 161 (N): C 176.730 176.730 176.668 0.062 RESID 161 (N): CA 51.722 51.722 53.363 -1.641 RESID 161 (N): CB 37.088 37.088 40.468 -3.380 RESID 161 (N): H 8.410 8.410 7.853 0.557 RESID 162 (E): N 117.630 117.630 121.308 -3.678 RESID 162 (E): HA 3.939 3.939 3.997 -0.058 RESID 162 (E): C 176.930 176.930 176.571 0.359 RESID 162 (E): CA 60.290 60.290 59.825 0.465 RESID 162 (E): CB 29.111 29.111 29.482 -0.371 RESID 162 (E): H 8.790 8.790 8.783 0.007 RESID 163 (D): N 114.240 114.240 116.182 -1.942 RESID 163 (D): HA 4.424 4.424 4.466 -0.042 RESID 163 (D): C 175.510 175.510 174.930 0.580 RESID 163 (D): CA 52.253 52.253 53.507 -1.254 RESID 163 (D): CB 40.043 40.043 39.706 0.337 RESID 163 (D): H 7.100 7.100 8.031 -0.931 RESID 164 (H): N 111.800 111.800 115.785 -3.985 RESID 164 (H): HA 4.072 4.072 4.265 -0.193 RESID 164 (H): C 172.300 172.300 174.558 -2.258 RESID 164 (H): CA 56.503 56.503 56.757 -0.254 RESID 164 (H): CB 27.286 27.286 27.514 -0.228 RESID 164 (H): H 7.590 7.590 8.271 -0.681 RESID 165 (R): N 112.090 112.090 114.220 -2.130 RESID 165 (R): HA 4.283 4.283 4.331 -0.048 RESID 165 (R): C 176.390 176.390 176.180 0.210 RESID 165 (R): CA 57.010 57.010 56.028 0.982 RESID 165 (R): CB 31.474 31.474 30.637 0.837 RESID 165 (R): H 8.140 8.140 8.031 0.109 RESID 166 (K): N 119.650 119.650 117.051 2.599 RESID 166 (K): HA 5.097 5.097 5.293 -0.196 RESID 166 (K): C 172.600 172.600 175.002 -2.402 RESID 166 (K): CA 54.460 54.460 54.553 -0.093 RESID 166 (K): CB 37.088 37.088 36.755 0.333 RESID 166 (K): H 8.260 8.260 7.525 0.735 RESID 167 (V): N 118.850 118.850 121.879 -3.029 RESID 167 (V): HA 5.393 5.393 4.710 0.683 RESID 167 (V): C 171.490 171.490 174.000 -2.510 RESID 167 (V): CA 58.470 58.470 60.546 -2.076 RESID 167 (V): CB 35.785 35.785 33.435 2.350 RESID 167 (V): H 9.300 9.300 8.722 0.578 RESID 168 (R): N 123.130 123.130 127.795 -4.665 RESID 168 (R): HA 4.922 4.922 4.659 0.263 RESID 168 (R): C 174.150 174.150 174.579 -0.429 RESID 168 (R): CA 52.910 52.910 53.271 -0.361 RESID 168 (R): CB 34.134 34.134 32.459 1.675 RESID 168 (R): H 8.800 8.800 9.015 -0.215 RESID 169 (R): N 121.510 121.510 121.690 -0.180 RESID 169 (R): HA 4.429 4.429 4.570 -0.141 RESID 169 (R): C 177.450 177.450 176.438 1.012 RESID 169 (R): CA 55.750 55.750 55.289 0.461 RESID 169 (R): CB 31.770 31.770 31.241 0.529 RESID 169 (R): H 9.140 9.140 8.590 0.550 RESID 170 (T): N 115.680 115.680 114.840 0.840 RESID 170 (T): HA 3.886 3.886 4.193 -0.307 RESID 170 (T): CA 64.300 64.300 64.013 0.287 RESID 170 (T): CB 68.590 68.590 69.374 -0.784 RESID 170 (T): H 8.090 8.090 8.368 -0.278 RESID 171 (T): N 115.790 115.790 118.042 -2.252 RESID 171 (T): HA 4.412 4.412 4.788 -0.376 RESID 171 (T): CA 58.920 58.920 59.567 -0.647 RESID 171 (T): CB 68.720 68.720 69.683 -0.963 RESID 171 (T): H 7.640 7.640 8.041 -0.401 RESID 172 (P): HA 4.217 4.217 4.355 -0.138 RESID 172 (P): CA 59.974 59.974 63.235 -3.261 RESID 172 (P): CB 32.065 32.065 32.376 -0.311 RESID 173 (V): N 126.160 126.160 119.706 6.454 RESID 173 (V): HA 4.241 4.241 4.482 -0.241 RESID 173 (V): CA 60.060 60.060 58.154 1.905 RESID 173 (V): CB 32.065 32.065 31.923 0.142 RESID 173 (V): H 8.650 8.650 8.060 0.590 RESID 174 (P): HA 4.122 4.122 4.296 -0.174 RESID 174 (P): CA 59.383 59.383 62.995 -3.612 RESID 174 (P): CB 31.770 31.770 31.957 -0.187 RESID 175 (L): N 117.660 117.660 116.875 0.785 RESID 175 (L): HA 3.964 3.964 4.548 -0.584 RESID 175 (L): C 177.820 177.820 176.106 1.714 RESID 175 (L): CA 54.930 54.930 54.889 0.041 RESID 175 (L): CB 41.520 41.520 42.560 -1.040 RESID 175 (L): H 7.690 7.690 7.810 -0.120 RESID 176 (F): N 126.420 126.420 114.601 11.819 RESID 176 (F): HA 4.830 4.830 5.005 -0.175 RESID 176 (F): CA 56.870 56.870 54.505 2.365 RESID 176 (F): CB 38.270 38.270 38.384 -0.114 RESID 176 (F): H 9.010 9.010 6.982 2.028 RESID 177 (P): HA 4.278 4.278 4.343 -0.065 RESID 177 (P): C 177.740 177.740 177.066 0.674 RESID 177 (P): CA 65.002 65.002 64.118 0.884 RESID 177 (P): CB 32.067 32.067 32.212 -0.145 RESID 178 (N): N 114.410 114.410 115.463 -1.053 RESID 178 (N): HA 4.582 4.582 4.680 -0.098 RESID 178 (N): C 175.590 175.590 176.322 -0.732 RESID 178 (N): CA 53.315 53.315 53.543 -0.228 RESID 178 (N): CB 37.384 37.384 38.779 -1.395 RESID 178 (N): H 8.650 8.650 8.170 0.480 RESID 179 (E): N 129.180 129.180 120.127 9.053 RESID 179 (E): HA 4.144 4.144 4.264 -0.120 RESID 179 (E): CA 57.565 57.565 57.298 0.267 RESID 179 (E): CB 30.883 30.883 29.729 1.154 RESID 179 (E): H 7.820 7.820 8.411 -0.591 RESID 180 (N): N 119.300 119.300 118.801 0.499 RESID 180 (N): HA 4.670 4.670 4.861 -0.191 RESID 180 (N): C 174.630 174.630 174.505 0.125 RESID 180 (N): CA 52.890 52.890 53.198 -0.308 RESID 180 (N): CB 38.861 38.861 38.901 -0.040 RESID 180 (N): H 8.330 8.330 7.927 0.403 RESID 181 (L): N 123.830 123.830 128.494 -4.664 RESID 181 (L): HA 4.547 4.547 4.802 -0.255 RESID 181 (L): CA 52.980 52.980 51.401 1.579 RESID 181 (L): CB 41.520 41.520 43.241 -1.721 RESID 181 (L): H 8.140 8.140 8.302 -0.162 RESID 182 (P): C 176.300 176.300 177.694 -1.394 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.608 ----- RESID 73 (G): -2.314 ----- 0.594 0.353 ----- 0.319 RESID 74 (G): 0.133 ----- 1.033 -0.460 ----- 0.252 RESID 75 (E): -0.424 -0.078 1.529 0.437 -0.930 0.010 RESID 76 (N): -2.687 0.175 1.598 -0.643 -0.556 0.098 RESID 77 (E): 1.232 -0.306 1.064 1.414 -1.150 -0.122 RESID 78 (R): 0.235 -0.231 0.611 -1.259 -1.142 -0.300 RESID 79 (E): 6.315 -0.088 2.527 -0.217 -0.358 0.251 RESID 80 (D): 1.807 -0.210 0.523 0.513 -0.825 0.354 RESID 81 (L): -1.475 -0.130 ----- 0.594 1.592 0.225 RESID 82 (E): 1.988 -0.160 ----- 2.042 -0.035 0.652 RESID 84 (E): -4.005 -0.358 -0.714 0.065 ----- -0.269 RESID 85 (W): 1.997 -0.475 -1.001 2.522 -1.342 0.351 RESID 86 (K): -0.263 -0.095 ----- -2.392 1.078 -1.093 RESID 87 (P): ----- -0.925 ----- 3.063 -1.494 ----- RESID 88 (P): ----- -0.789 -0.565 2.930 -1.567 ----- RESID 89 (D): -1.797 -0.465 -1.255 -0.252 -2.206 -0.601 RESID 90 (E): -4.089 -0.138 0.941 0.915 0.331 -0.272 RESID 91 (E): -0.382 -0.059 -0.240 -0.027 -0.146 -0.392 RESID 92 (L): 2.458 -0.117 0.229 0.831 -0.668 0.226 RESID 93 (I): -2.073 -0.256 0.263 1.354 0.354 0.783 RESID 94 (K): -1.525 -0.185 -0.301 -0.129 -1.310 -0.761 RESID 95 (K): -3.608 0.050 1.487 0.957 1.088 0.332 RESID 96 (L): 0.308 -0.051 -0.812 0.374 1.109 0.622 RESID 97 (V): 0.427 -0.174 1.268 2.097 -0.464 1.016 RESID 98 (D): -0.848 0.003 1.020 -0.589 -0.533 0.547 RESID 99 (Q): -0.149 -0.107 -0.336 -0.986 0.629 -0.035 RESID 100 (I): -1.426 1.922 0.792 2.379 0.072 1.479 RESID 101 (E): 1.115 0.056 2.031 2.176 -1.153 1.504 RESID 102 (F): 0.864 -0.264 2.131 2.398 -3.267 0.142 RESID 103 (Y): 2.011 -0.696 0.753 3.110 -0.792 -0.650 RESID 104 (F): -4.194 -0.464 -1.040 3.372 0.836 -0.919 RESID 105 (S): 0.100 0.480 -0.694 -0.051 0.389 0.410 RESID 106 (D): -0.408 0.187 0.776 1.091 -0.873 0.740 RESID 107 (E): -0.568 -0.426 0.869 1.518 -0.292 0.252 RESID 108 (N): -2.356 -0.204 0.243 2.378 0.624 -0.529 RESID 109 (L): -1.004 -0.356 -2.528 0.108 0.226 0.618 RESID 110 (E): -3.867 -1.742 -0.366 -0.255 -0.572 -0.476 RESID 111 (K): -1.623 -0.187 0.373 -0.790 0.593 -0.954 RESID 112 (D): 2.631 -0.490 -1.521 0.478 -0.452 -0.254 RESID 113 (A): 0.906 -0.130 1.675 0.727 0.102 -0.120 RESID 114 (F): -1.488 0.090 0.847 0.089 0.122 0.245 RESID 115 (L): 3.154 0.305 1.770 1.120 -0.431 0.488 RESID 116 (L): 0.683 -0.212 -0.577 0.769 -0.440 1.321 RESID 117 (K): -0.514 -0.079 1.330 0.488 -0.546 -0.577 RESID 118 (H): 1.405 -0.232 ----- 3.184 0.730 -0.600 RESID 119 (V): 4.271 -0.070 ----- -3.479 -0.285 0.189 RESID 124 (L): 1.299 -1.558 ----- -0.262 0.965 -0.697 RESID 125 (G): 3.509 ----- ----- 1.196 ----- -0.273 RESID 126 (Y): ----- -0.254 2.485 -0.280 ----- ----- RESID 127 (V): -2.091 -0.011 ----- 0.122 2.890 1.231 RESID 128 (S): -3.816 -0.008 0.378 -1.172 -0.048 -0.277 RESID 129 (V): 2.458 -0.130 ----- 1.063 -0.030 -0.303 RESID 130 (K): ----- ----- 0.201 ----- ----- ----- RESID 131 (L): 4.758 -0.335 1.604 0.372 -0.201 0.150 RESID 132 (L): -2.254 -0.278 -1.530 0.193 0.606 0.079 RESID 133 (T): 2.942 0.320 -1.991 0.481 1.605 -0.058 RESID 134 (S): -1.540 0.454 0.983 2.010 1.424 0.230 RESID 135 (F): 0.875 0.247 ----- 2.018 -2.438 0.052 RESID 136 (K): ----- -0.015 0.505 -2.586 0.623 ----- RESID 137 (K): -2.525 0.207 0.518 0.702 0.184 0.996 RESID 138 (V): -0.698 -0.096 -0.164 0.786 -1.314 0.121 RESID 139 (K): 0.335 0.286 0.279 -1.025 -1.599 -0.642 RESID 140 (H): -2.038 0.089 -0.571 -0.662 0.778 -0.473 RESID 141 (L): 0.883 0.031 ----- -1.135 0.177 -0.087 RESID 142 (T): 5.688 -0.105 -3.521 0.530 -1.639 0.586 RESID 143 (R): 1.350 1.019 0.194 -2.878 0.750 -0.210 RESID 144 (D): 1.613 0.338 0.827 -1.771 4.850 0.038 RESID 145 (W): 5.791 -0.050 -1.431 -2.167 -1.181 0.302 RESID 146 (R): 4.151 1.116 3.556 -0.167 -0.203 -0.737 RESID 147 (T): 11.695 0.107 -1.113 2.091 1.664 -0.040 RESID 148 (T): -0.379 0.053 -0.466 0.238 0.339 -0.489 RESID 149 (A): -3.827 -0.327 -0.511 1.091 0.158 1.272 RESID 150 (H): -3.789 -0.352 -0.117 1.415 1.383 0.010 RESID 151 (A): -4.334 -0.184 -1.844 -0.271 1.451 -0.727 RESID 152 (L): -6.426 -0.222 -0.889 -0.433 -0.026 0.120 RESID 153 (K): 2.050 -0.315 -0.341 0.148 -1.028 -0.302 RESID 154 (Y): 0.248 -0.465 1.088 1.531 -1.107 0.599 RESID 155 (S): -3.027 -0.154 1.901 0.097 1.232 -1.184 RESID 156 (V): -5.381 0.254 0.487 -4.515 -0.205 0.315 RESID 157 (V): -3.185 0.318 -1.733 -1.973 1.250 -0.186 RESID 158 (L): 4.069 0.680 -0.602 -0.173 -0.314 0.201 RESID 159 (E): -1.049 0.120 ----- -0.691 4.109 0.922 RESID 160 (L): 0.209 0.523 1.543 0.148 1.667 0.190 RESID 161 (N): -0.687 -0.261 0.062 -1.641 -3.380 0.557 RESID 162 (E): -3.678 -0.058 0.359 0.465 -0.371 0.007 RESID 163 (D): -1.942 -0.042 0.580 -1.254 0.337 -0.931 RESID 164 (H): -3.985 -0.193 -2.258 -0.254 -0.228 -0.681 RESID 165 (R): -2.130 -0.048 0.210 0.982 0.837 0.109 RESID 166 (K): 2.599 -0.196 -2.402 -0.093 0.333 0.735 RESID 167 (V): -3.029 0.683 -2.510 -2.076 2.350 0.578 RESID 168 (R): -4.665 0.263 -0.429 -0.361 1.675 -0.215 RESID 169 (R): -0.180 -0.141 1.012 0.461 0.529 0.550 RESID 170 (T): 0.840 -0.307 ----- 0.287 -0.784 -0.278 RESID 171 (T): -2.252 -0.376 ----- -0.647 -0.963 -0.401 RESID 172 (P): ----- -0.138 ----- -3.261 -0.311 ----- RESID 173 (V): 6.454 -0.241 ----- 1.905 0.142 0.590 RESID 174 (P): ----- -0.174 ----- -3.612 -0.187 ----- RESID 175 (L): 0.785 -0.584 1.714 0.041 -1.040 -0.120 RESID 176 (F): 11.819 -0.175 ----- 2.365 -0.114 2.028 RESID 177 (P): ----- -0.065 0.674 0.884 -0.145 ----- RESID 178 (N): -1.053 -0.098 -0.732 -0.228 -1.395 0.480 RESID 179 (E): 9.053 -0.120 ----- 0.267 1.154 -0.591 RESID 180 (N): 0.499 -0.191 0.125 -0.308 -0.040 0.403 RESID 181 (L): -4.664 -0.255 ----- 1.579 -1.721 -0.162 RESID 182 (P): ----- ----- -1.394 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.330 ppm Count: 96 Average Difference: -0.024 +/- 3.347 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 107 Average Difference: 0.090 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.299 ppm Count: 84 Average Difference: -0.132 +/- 1.300 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 104 Average Difference: -0.254 +/- 1.537 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 100 Average Difference: -0.059 +/- 1.482 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 96 Average Difference: -0.082 +/- 0.609 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.671 -0.331 RESID 71 (A): CA 54.633 54.633 52.157 2.476 RESID 71 (A): CB 18.769 18.769 20.345 -1.576 RESID 72 (S): CB 71.097 71.097 63.830 7.267 RESID 73 (G): N 111.220 111.220 109.343 1.877 RESID 73 (G): C 174.830 174.830 173.341 1.489 RESID 73 (G): CA 45.362 45.362 45.084 0.278 RESID 73 (G): H 8.490 8.490 7.983 0.507 RESID 74 (G): N 108.920 108.920 109.461 -0.541 RESID 74 (G): C 174.590 174.590 174.064 0.526 RESID 74 (G): CA 44.475 44.475 44.555 -0.080 RESID 74 (G): H 8.310 8.310 8.200 0.110 RESID 75 (E): N 120.660 120.660 120.511 0.149 RESID 75 (E): HA 4.199 4.199 4.556 -0.357 RESID 75 (E): C 176.640 176.640 175.461 1.179 RESID 75 (E): CA 57.065 57.065 56.143 0.922 RESID 75 (E): CB 29.702 29.702 31.005 -1.303 RESID 75 (E): H 8.520 8.520 8.535 -0.015 RESID 76 (N): N 118.870 118.870 120.850 -1.980 RESID 76 (N): HA 4.611 4.611 4.769 -0.158 RESID 76 (N): C 175.310 175.310 173.852 1.458 RESID 76 (N): CA 53.315 53.315 53.491 -0.176 RESID 76 (N): CB 38.441 38.441 40.545 -2.104 RESID 76 (N): H 8.510 8.510 8.661 -0.151 RESID 77 (E): N 121.120 121.120 121.480 -0.360 RESID 77 (E): HA 4.217 4.217 4.384 -0.167 RESID 77 (E): C 176.880 176.880 175.753 1.127 RESID 77 (E): CA 56.920 56.920 57.121 -0.202 RESID 77 (E): CB 29.997 29.997 30.176 -0.179 RESID 77 (E): H 8.310 8.310 8.402 -0.092 RESID 78 (R): N 121.400 121.400 125.233 -3.833 RESID 78 (R): HA 4.278 4.278 4.414 -0.136 RESID 78 (R): C 176.390 176.390 175.328 1.062 RESID 78 (R): CA 56.220 56.220 56.701 -0.481 RESID 78 (R): CB 30.293 30.293 31.816 -1.523 RESID 78 (R): H 8.290 8.290 8.588 -0.298 RESID 79 (E): N 122.330 122.330 119.069 3.261 RESID 79 (E): HA 4.234 4.234 4.394 -0.160 RESID 79 (E): C 177.750 177.750 174.996 2.754 RESID 79 (E): CA 56.590 56.590 56.567 0.023 RESID 79 (E): CB 30.130 30.130 29.098 1.032 RESID 79 (E): H 8.500 8.500 8.453 0.047 RESID 80 (D): N 121.420 121.420 118.624 2.796 RESID 80 (D): HA 4.558 4.558 4.597 -0.039 RESID 80 (D): C 176.220 176.220 176.426 -0.206 RESID 80 (D): CA 54.250 54.250 54.838 -0.588 RESID 80 (D): CB 40.930 40.930 41.742 -0.812 RESID 80 (D): H 8.470 8.470 7.970 0.500 RESID 81 (L): N 122.090 122.090 121.891 0.199 RESID 81 (L): HA 4.279 4.279 4.236 0.043 RESID 81 (L): CA 55.120 55.120 56.597 -1.477 RESID 81 (L): CB 42.407 42.407 41.920 0.487 RESID 81 (L): H 8.130 8.130 8.171 -0.041 RESID 82 (E): N 121.387 121.387 118.550 2.837 RESID 82 (E): HA 4.286 4.286 4.393 -0.107 RESID 82 (E): CA 58.769 58.769 55.208 3.561 RESID 82 (E): CB 29.997 29.997 29.922 0.075 RESID 82 (E): H 8.395 8.395 8.019 0.376 RESID 84 (E): N 122.202 122.202 124.587 -2.385 RESID 84 (E): HA 4.233 4.233 4.533 -0.300 RESID 84 (E): C 174.970 174.970 175.664 -0.694 RESID 84 (E): CA 55.769 55.769 55.928 -0.159 RESID 84 (E): H 8.441 8.441 8.619 -0.178 RESID 85 (W): N 125.675 125.675 126.887 -1.212 RESID 85 (W): HA 4.199 4.199 4.779 -0.580 RESID 85 (W): C 174.920 174.920 175.625 -0.705 RESID 85 (W): CA 59.159 59.159 56.344 2.815 RESID 85 (W): CB 28.879 28.879 30.393 -1.514 RESID 85 (W): H 8.384 8.384 8.568 -0.184 RESID 86 (K): N 127.860 127.860 127.203 0.657 RESID 86 (K): HA 4.177 4.177 4.185 -0.008 RESID 86 (K): CA 52.090 52.090 53.997 -1.907 RESID 86 (K): CB 33.543 33.543 32.603 0.940 RESID 86 (K): H 7.190 7.190 8.314 -1.124 RESID 87 (P): HA 3.192 3.192 4.073 -0.881 RESID 87 (P): CA 64.610 64.610 61.579 3.031 RESID 87 (P): CB 29.702 29.702 31.175 -1.473 RESID 88 (P): HA 3.826 3.826 4.702 -0.876 RESID 88 (P): C 174.710 174.710 175.576 -0.866 RESID 88 (P): CA 64.906 64.906 62.188 2.718 RESID 88 (P): CB 32.065 32.065 33.173 -1.108 RESID 89 (D): N 117.210 117.210 119.928 -2.718 RESID 89 (D): HA 4.417 4.417 4.774 -0.357 RESID 89 (D): C 175.760 175.760 177.181 -1.421 RESID 89 (D): CA 52.784 52.784 53.218 -0.433 RESID 89 (D): CB 41.628 41.628 43.126 -1.498 RESID 89 (D): H 7.890 7.890 8.523 -0.633 RESID 90 (E): N 117.530 117.530 122.075 -4.545 RESID 90 (E): HA 3.701 3.701 3.896 -0.195 RESID 90 (E): C 178.630 178.630 177.666 0.964 RESID 90 (E): CA 60.230 60.230 59.585 0.645 RESID 90 (E): CB 29.411 29.411 28.992 0.419 RESID 90 (E): H 8.560 8.560 8.879 -0.319 RESID 91 (E): N 119.410 119.410 120.266 -0.856 RESID 91 (E): HA 3.977 3.977 4.069 -0.092 RESID 91 (E): C 178.650 178.650 178.996 -0.346 RESID 91 (E): CA 59.159 59.159 58.932 0.227 RESID 91 (E): CB 28.847 28.847 29.111 -0.264 RESID 91 (E): H 8.210 8.210 8.591 -0.381 RESID 92 (L): N 122.690 122.690 120.101 2.589 RESID 92 (L): HA 4.141 4.141 4.243 -0.102 RESID 92 (L): C 178.980 178.980 178.559 0.421 RESID 92 (L): CA 57.565 57.565 56.870 0.695 RESID 92 (L): CB 40.930 40.930 41.632 -0.702 RESID 92 (L): H 7.900 7.900 7.695 0.205 RESID 93 (I): N 118.640 118.640 120.957 -2.317 RESID 93 (I): HA 3.440 3.440 3.710 -0.270 RESID 93 (I): C 178.500 178.500 178.294 0.206 RESID 93 (I): CA 66.770 66.770 65.576 1.194 RESID 93 (I): CB 37.910 37.910 37.600 0.310 RESID 93 (I): H 8.390 8.390 7.626 0.764 RESID 94 (K): N 117.950 117.950 119.798 -1.848 RESID 94 (K): HA 3.841 3.841 4.092 -0.251 RESID 94 (K): C 178.660 178.660 179.053 -0.393 RESID 94 (K): CA 59.540 59.540 59.664 -0.124 RESID 94 (K): CB 30.980 30.980 32.269 -1.289 RESID 94 (K): H 7.560 7.560 8.380 -0.820 RESID 95 (K): N 116.640 116.640 120.334 -3.694 RESID 95 (K): HA 4.094 4.094 4.103 -0.009 RESID 95 (K): C 180.510 180.510 178.999 1.511 RESID 95 (K): CA 59.750 59.750 59.000 0.750 RESID 95 (K): CB 33.247 33.247 32.284 0.963 RESID 95 (K): H 7.660 7.660 7.336 0.324 RESID 96 (L): N 120.810 120.810 120.591 0.219 RESID 96 (L): HA 3.914 3.914 4.031 -0.117 RESID 96 (L): C 178.490 178.490 179.580 -1.090 RESID 96 (L): CA 58.590 58.590 58.319 0.271 RESID 96 (L): CB 43.293 43.293 42.176 1.117 RESID 96 (L): H 8.510 8.510 8.043 0.467 RESID 97 (V): N 119.720 119.720 119.584 0.136 RESID 97 (V): HA 3.250 3.250 3.640 -0.390 RESID 97 (V): C 177.990 177.990 177.135 0.855 RESID 97 (V): CA 68.189 68.189 66.027 2.162 RESID 97 (V): CB 31.179 31.179 31.236 -0.057 RESID 97 (V): H 8.840 8.840 7.930 0.910 RESID 98 (D): N 117.970 117.970 118.774 -0.804 RESID 98 (D): HA 4.345 4.345 4.482 -0.137 RESID 98 (D): C 179.880 179.880 179.017 0.863 RESID 98 (D): CA 57.034 57.034 57.493 -0.459 RESID 98 (D): CB 40.035 40.035 40.501 -0.466 RESID 98 (D): H 8.420 8.420 8.018 0.402 RESID 99 (Q): N 118.030 118.030 118.774 -0.744 RESID 99 (Q): HA 4.045 4.045 4.259 -0.214 RESID 99 (Q): C 177.980 177.980 178.761 -0.781 RESID 99 (Q): CA 57.600 57.600 58.582 -0.982 RESID 99 (Q): CB 29.406 29.406 28.564 0.843 RESID 99 (Q): H 7.920 7.920 8.071 -0.151 RESID 100 (I): N 119.140 119.140 120.672 -1.532 RESID 100 (I): HA 4.069 4.069 4.137 -0.068 RESID 100 (I): C 178.690 178.690 178.154 0.536 RESID 100 (I): CA 65.190 65.190 64.080 1.110 RESID 100 (I): CB 36.497 36.497 36.673 -0.176 RESID 100 (I): H 8.660 8.660 7.445 1.215 RESID 101 (E): N 119.410 119.410 119.908 -0.498 RESID 101 (E): HA 3.856 3.856 4.144 -0.288 RESID 101 (E): C 180.210 180.210 178.319 1.891 RESID 101 (E): CA 61.400 61.400 59.744 1.656 RESID 101 (E): CB 28.224 28.224 29.805 -1.581 RESID 101 (E): H 9.220 9.220 8.024 1.196 RESID 102 (F): N 118.190 118.190 117.325 0.865 RESID 102 (F): HA 4.247 4.247 4.387 -0.140 RESID 102 (F): C 179.540 179.540 177.648 1.892 RESID 102 (F): CA 62.346 62.346 60.261 2.085 RESID 102 (F): CB 37.379 37.379 40.017 -2.638 RESID 102 (F): H 7.720 7.720 7.638 0.082 RESID 103 (Y): N 120.220 120.220 123.891 -3.671 RESID 103 (Y): HA 4.248 4.248 4.284 -0.036 RESID 103 (Y): C 176.620 176.620 176.532 0.088 RESID 103 (Y): CA 59.159 59.159 61.041 -1.882 RESID 103 (Y): CB 36.316 36.316 38.221 -1.905 RESID 103 (Y): H 7.860 7.860 8.772 -0.912 RESID 104 (F): N 112.310 112.310 113.081 -0.771 RESID 104 (F): HA 4.257 4.257 3.543 0.714 RESID 104 (F): C 173.850 173.850 175.342 -1.492 RESID 104 (F): CA 59.500 59.500 55.876 3.624 RESID 104 (F): CB 40.339 40.339 38.164 2.175 RESID 104 (F): H 7.530 7.530 7.728 -0.198 RESID 105 (S): N 117.570 117.570 117.620 -0.050 RESID 105 (S): HA 4.299 4.299 3.643 0.656 RESID 105 (S): C 174.770 174.770 174.905 -0.135 RESID 105 (S): CA 58.720 58.720 57.908 0.812 RESID 105 (S): CB 64.680 64.680 63.797 0.882 RESID 105 (S): H 7.700 7.700 7.127 0.574 RESID 106 (D): N 123.930 123.930 124.766 -0.836 RESID 106 (D): HA 4.355 4.355 4.050 0.305 RESID 106 (D): C 178.370 178.370 177.867 0.503 RESID 106 (D): CA 58.530 58.530 57.524 1.006 RESID 106 (D): CB 39.504 39.504 40.152 -0.648 RESID 106 (D): H 9.350 9.350 8.482 0.868 RESID 107 (E): N 117.090 117.090 118.530 -1.440 RESID 107 (E): HA 3.875 3.875 4.093 -0.218 RESID 107 (E): C 178.540 178.540 177.482 1.058 RESID 107 (E): CA 59.159 59.159 57.769 1.390 RESID 107 (E): CB 28.879 28.879 28.893 -0.014 RESID 107 (E): H 8.510 8.510 8.517 -0.007 RESID 108 (N): N 114.920 114.920 116.650 -1.730 RESID 108 (N): HA 4.395 4.395 4.534 -0.139 RESID 108 (N): C 177.350 177.350 176.920 0.430 RESID 108 (N): CA 56.503 56.503 54.869 1.634 RESID 108 (N): CB 40.035 40.035 38.949 1.086 RESID 108 (N): H 7.370 7.370 7.885 -0.515 RESID 109 (L): N 119.790 119.790 122.010 -2.220 RESID 109 (L): HA 3.832 3.832 4.010 -0.178 RESID 109 (L): C 176.640 176.640 179.255 -2.615 RESID 109 (L): CA 58.380 58.380 58.452 -0.072 RESID 109 (L): CB 41.816 41.816 41.218 0.598 RESID 109 (L): H 8.810 8.810 8.082 0.728 RESID 110 (E): N 114.190 114.190 118.105 -3.915 RESID 110 (E): HA 2.753 2.753 4.498 -1.745 RESID 110 (E): C 177.170 177.170 177.640 -0.470 RESID 110 (E): CA 58.610 58.610 59.136 -0.526 RESID 110 (E): CB 28.879 28.879 29.537 -0.658 RESID 110 (E): H 7.260 7.260 7.666 -0.406 RESID 111 (K): N 114.020 114.020 114.357 -0.337 RESID 111 (K): HA 4.369 4.369 4.525 -0.156 RESID 111 (K): C 176.160 176.160 176.109 0.051 RESID 111 (K): CA 55.440 55.440 56.127 -0.687 RESID 111 (K): CB 33.838 33.838 33.406 0.432 RESID 111 (K): H 6.950 6.950 7.850 -0.900 RESID 112 (D): N 123.600 123.600 121.540 2.060 RESID 112 (D): HA 4.424 4.424 4.105 0.319 RESID 112 (D): C 173.950 173.950 174.905 -0.955 RESID 112 (D): CA 52.800 52.800 52.232 0.568 RESID 112 (D): CB 40.035 40.035 40.171 -0.136 RESID 112 (D): H 7.850 7.850 7.931 -0.081 RESID 113 (A): N 126.190 126.190 122.756 3.434 RESID 113 (A): HA 4.013 4.013 4.099 -0.086 RESID 113 (A): C 180.040 180.040 178.388 1.652 RESID 113 (A): CA 54.909 54.909 54.030 0.879 RESID 113 (A): CB 18.769 18.769 18.705 0.064 RESID 113 (A): H 7.930 7.930 7.463 0.467 RESID 114 (F): N 117.990 117.990 116.469 1.521 RESID 114 (F): HA 4.206 4.206 4.478 -0.272 RESID 114 (F): C 177.330 177.330 177.092 0.238 RESID 114 (F): CA 61.230 61.230 59.096 2.134 RESID 114 (F): CB 38.972 38.972 38.180 0.792 RESID 114 (F): H 8.270 8.270 6.899 1.371 RESID 115 (L): N 120.710 120.710 121.072 -0.362 RESID 115 (L): HA 3.932 3.932 4.377 -0.445 RESID 115 (L): C 179.100 179.100 178.412 0.688 RESID 115 (L): CA 57.370 57.370 56.829 0.541 RESID 115 (L): CB 41.816 41.816 41.906 -0.090 RESID 115 (L): H 7.910 7.910 7.959 -0.049 RESID 116 (L): N 119.340 119.340 119.466 -0.126 RESID 116 (L): HA 3.886 3.886 4.331 -0.445 RESID 116 (L): C 178.210 178.210 178.713 -0.503 RESID 116 (L): CA 58.120 58.120 57.347 0.773 RESID 116 (L): CB 40.930 40.930 41.342 -0.412 RESID 116 (L): H 8.560 8.560 7.518 1.042 RESID 117 (K): N 116.530 116.530 118.632 -2.102 RESID 117 (K): HA 3.849 3.849 4.007 -0.158 RESID 117 (K): C 179.500 179.500 179.324 0.176 RESID 117 (K): CA 59.620 59.620 59.109 0.510 RESID 117 (K): CB 31.474 31.474 31.818 -0.344 RESID 117 (K): H 7.700 7.700 7.777 -0.077 RESID 118 (H): N 117.150 117.150 118.537 -1.387 RESID 118 (H): HA 3.943 3.943 4.312 -0.369 RESID 118 (H): CA 61.283 61.283 58.452 2.831 RESID 118 (H): CB 30.473 30.473 29.607 0.866 RESID 118 (H): H 7.120 7.120 7.845 -0.725 RESID 119 (V): N 120.888 120.888 114.657 6.231 RESID 119 (V): HA 3.888 3.888 3.972 -0.084 RESID 119 (V): CA 61.451 61.451 63.756 -2.305 RESID 119 (V): CB 32.065 32.065 32.273 -0.208 RESID 119 (V): H 8.005 8.005 7.918 0.087 RESID 124 (L): N 118.519 118.519 122.702 -4.183 RESID 124 (L): HA 3.095 3.095 4.342 -1.247 RESID 124 (L): CA 54.065 54.065 53.567 0.498 RESID 124 (L): CB 42.407 42.407 42.534 -0.127 RESID 124 (L): H 7.413 7.413 7.873 -0.460 RESID 125 (G): N 108.897 108.897 107.693 1.204 RESID 125 (G): CA 45.953 45.953 45.062 0.890 RESID 125 (G): H 8.100 8.100 7.591 0.509 RESID 126 (Y): HA 4.464 4.464 4.611 -0.147 RESID 126 (Y): C 176.920 176.920 175.320 1.600 RESID 126 (Y): CA 56.428 56.428 56.729 -0.301 RESID 127 (V): N 120.600 120.600 121.166 -0.566 RESID 127 (V): HA 4.188 4.188 4.327 -0.139 RESID 127 (V): CA 60.810 60.810 62.240 -1.430 RESID 127 (V): CB 35.611 35.611 32.189 3.422 RESID 127 (V): H 9.640 9.640 8.756 0.884 RESID 128 (S): N 119.600 119.600 123.485 -3.885 RESID 128 (S): HA 4.429 4.429 4.373 0.056 RESID 128 (S): C 175.780 175.780 175.798 -0.018 RESID 128 (S): CA 58.180 58.180 58.381 -0.201 RESID 128 (S): CB 63.260 63.260 63.564 -0.304 RESID 128 (S): H 8.630 8.630 8.742 -0.112 RESID 129 (V): N 129.140 129.140 126.406 2.734 RESID 129 (V): HA 3.586 3.586 3.629 -0.043 RESID 129 (V): CA 66.390 66.390 65.606 0.784 RESID 129 (V): CB 31.770 31.770 31.973 -0.203 RESID 129 (V): H 8.800 8.800 9.201 -0.401 RESID 130 (K): C 178.830 178.830 178.546 0.284 RESID 131 (L): N 122.480 122.480 119.870 2.610 RESID 131 (L): HA 3.959 3.959 3.984 -0.025 RESID 131 (L): C 180.140 180.140 178.403 1.737 RESID 131 (L): CA 58.060 58.060 57.395 0.665 RESID 131 (L): CB 41.520 41.520 41.512 0.008 RESID 131 (L): H 7.470 7.470 7.412 0.058 RESID 132 (L): N 118.680 118.680 119.393 -0.713 RESID 132 (L): HA 3.954 3.954 3.935 0.019 RESID 132 (L): C 177.580 177.580 179.160 -1.580 RESID 132 (L): CA 58.096 58.096 57.932 0.164 RESID 132 (L): CB 41.628 41.628 41.000 0.628 RESID 132 (L): H 7.470 7.470 7.446 0.024 RESID 133 (T): N 112.120 112.120 109.654 2.466 RESID 133 (T): HA 3.938 3.938 3.628 0.310 RESID 133 (T): C 172.470 172.470 174.466 -1.996 RESID 133 (T): CA 65.560 65.560 64.851 0.709 RESID 133 (T): CB 69.490 69.490 67.936 1.554 RESID 133 (T): H 7.520 7.520 7.723 -0.203 RESID 134 (S): N 113.230 113.230 114.613 -1.383 RESID 134 (S): HA 4.401 4.401 3.881 0.520 RESID 134 (S): C 174.450 174.450 173.298 1.152 RESID 134 (S): CA 58.730 58.730 56.580 2.151 RESID 134 (S): CB 64.471 64.471 62.744 1.727 RESID 134 (S): H 7.370 7.370 7.074 0.296 RESID 135 (F): N 124.420 124.420 125.095 -0.675 RESID 135 (F): HA 4.604 4.604 4.451 0.153 RESID 135 (F): CA 56.280 56.280 54.894 1.386 RESID 135 (F): CB 37.910 37.910 39.806 -1.895 RESID 135 (F): H 7.550 7.550 7.284 0.266 RESID 136 (K): HA 3.720 3.720 3.701 0.019 RESID 136 (K): C 178.200 178.200 177.596 0.604 RESID 136 (K): CA 57.315 57.315 59.731 -2.416 RESID 136 (K): CB 32.656 32.656 31.572 1.085 RESID 137 (K): N 113.900 113.900 117.012 -3.112 RESID 137 (K): HA 4.091 4.091 3.916 0.175 RESID 137 (K): C 178.280 178.280 177.667 0.613 RESID 137 (K): CA 58.790 58.790 57.661 1.129 RESID 137 (K): CB 31.770 31.770 31.071 0.699 RESID 137 (K): H 7.990 7.990 6.854 1.136 RESID 138 (V): N 118.460 118.460 118.721 -0.261 RESID 138 (V): HA 3.740 3.740 3.754 -0.014 RESID 138 (V): C 177.590 177.590 177.880 -0.290 RESID 138 (V): CA 66.010 66.010 65.425 0.585 RESID 138 (V): CB 31.179 31.179 32.007 -0.828 RESID 138 (V): H 7.840 7.840 7.663 0.177 RESID 139 (K): N 119.470 119.470 119.741 -0.271 RESID 139 (K): HA 4.662 4.662 4.385 0.277 RESID 139 (K): C 177.520 177.520 177.445 0.075 RESID 139 (K): CA 58.270 58.270 59.444 -1.173 RESID 139 (K): CB 30.588 30.588 32.339 -1.751 RESID 139 (K): H 7.800 7.800 8.330 -0.530 RESID 140 (H): N 114.770 114.770 116.602 -1.832 RESID 140 (H): HA 4.396 4.396 4.334 0.062 RESID 140 (H): C 176.060 176.060 176.934 -0.874 RESID 140 (H): CA 57.034 57.034 58.121 -1.087 RESID 140 (H): CB 30.473 30.473 29.536 0.937 RESID 140 (H): H 7.220 7.220 7.668 -0.448 RESID 141 (L): N 119.310 119.310 118.186 1.124 RESID 141 (L): HA 4.237 4.237 4.027 0.210 RESID 141 (L): CA 55.790 55.790 56.987 -1.197 RESID 141 (L): CB 42.998 42.998 42.469 0.529 RESID 141 (L): H 7.990 7.990 7.743 0.247 RESID 142 (T): N 113.150 113.150 107.139 6.011 RESID 142 (T): HA 4.414 4.414 4.390 0.024 RESID 142 (T): C 169.770 169.770 172.846 -3.076 RESID 142 (T): CA 61.770 61.770 61.183 0.587 RESID 142 (T): CB 69.040 69.040 70.076 -1.036 RESID 142 (T): H 8.280 8.280 7.596 0.684 RESID 143 (R): N 120.030 120.030 120.947 -0.917 RESID 143 (R): HA 4.627 4.627 3.928 0.699 RESID 143 (R): C 176.220 176.220 175.874 0.346 RESID 143 (R): CA 54.480 54.480 55.518 -1.038 RESID 143 (R): CB 30.588 30.588 29.972 0.616 RESID 143 (R): H 8.210 8.210 8.272 -0.062 RESID 144 (D): N 123.740 123.740 120.344 3.396 RESID 144 (D): HA 4.870 4.870 4.684 0.186 RESID 144 (D): C 176.740 176.740 176.799 -0.059 RESID 144 (D): CA 52.680 52.680 52.992 -0.312 RESID 144 (D): CB 43.589 43.589 40.510 3.079 RESID 144 (D): H 8.510 8.510 8.109 0.401 RESID 145 (W): N 127.670 127.670 120.465 7.205 RESID 145 (W): HA 4.524 4.524 4.408 0.116 RESID 145 (W): C 176.500 176.500 177.807 -1.307 RESID 145 (W): CA 56.133 56.133 58.599 -2.466 RESID 145 (W): CB 27.633 27.633 28.594 -0.961 RESID 145 (W): H 8.880 8.880 7.918 0.962 RESID 146 (R): N 121.190 121.190 115.409 5.781 RESID 146 (R): HA 4.724 4.724 3.641 1.083 RESID 146 (R): C 180.660 180.660 177.429 3.231 RESID 146 (R): CA 58.630 58.630 58.440 0.190 RESID 146 (R): CB 27.929 27.929 28.265 -0.336 RESID 146 (R): H 7.640 7.640 8.283 -0.643 RESID 147 (T): N 120.360 120.360 111.582 8.778 RESID 147 (T): HA 4.694 4.694 4.633 0.061 RESID 147 (T): C 175.110 175.110 175.866 -0.756 RESID 147 (T): CA 67.658 67.658 65.573 2.085 RESID 147 (T): CB 70.314 70.314 68.794 1.520 RESID 147 (T): H 7.790 7.790 7.692 0.098 RESID 148 (T): N 118.990 118.990 119.244 -0.254 RESID 148 (T): HA 4.175 4.175 4.153 0.022 RESID 148 (T): C 175.730 175.730 176.173 -0.443 RESID 148 (T): CA 66.910 66.910 67.377 -0.467 RESID 148 (T): CB 68.474 68.474 68.409 0.064 RESID 148 (T): H 7.520 7.520 7.529 -0.009 RESID 149 (A): N 120.840 120.840 124.272 -3.432 RESID 149 (A): HA 3.836 3.836 4.157 -0.321 RESID 149 (A): C 178.510 178.510 178.990 -0.480 RESID 149 (A): CA 55.971 55.971 54.886 1.085 RESID 149 (A): CB 18.474 18.474 18.350 0.124 RESID 149 (A): H 8.750 8.750 7.498 1.252 RESID 150 (H): N 115.430 115.430 118.088 -2.658 RESID 150 (H): HA 3.972 3.972 4.267 -0.295 RESID 150 (H): C 177.730 177.730 177.563 0.167 RESID 150 (H): CA 60.221 60.221 58.708 1.513 RESID 150 (H): CB 31.535 31.535 30.923 0.612 RESID 150 (H): H 7.800 7.800 7.821 -0.021 RESID 151 (A): N 117.280 117.280 122.220 -4.940 RESID 151 (A): HA 4.148 4.148 4.335 -0.187 RESID 151 (A): C 178.660 178.660 179.980 -1.320 RESID 151 (A): CA 54.990 54.990 55.423 -0.433 RESID 151 (A): CB 19.849 19.849 18.460 1.389 RESID 151 (A): H 8.160 8.160 8.774 -0.614 RESID 152 (L): N 112.510 112.510 118.831 -6.321 RESID 152 (L): HA 3.840 3.840 4.095 -0.255 RESID 152 (L): C 178.260 178.260 178.985 -0.725 RESID 152 (L): CA 56.750 56.750 57.127 -0.377 RESID 152 (L): CB 41.225 41.225 41.138 0.087 RESID 152 (L): H 7.830 7.830 7.710 0.120 RESID 153 (K): N 120.530 120.530 119.607 0.923 RESID 153 (K): HA 3.715 3.715 4.019 -0.304 RESID 153 (K): C 177.240 177.240 177.432 -0.192 RESID 153 (K): CA 59.120 59.120 58.892 0.229 RESID 153 (K): CB 31.179 31.179 32.044 -0.865 RESID 153 (K): H 7.500 7.500 7.611 -0.111 RESID 154 (Y): N 115.650 115.650 115.664 -0.014 RESID 154 (Y): HA 4.223 4.223 4.666 -0.443 RESID 154 (Y): C 176.010 176.010 175.067 0.943 RESID 154 (Y): CA 58.096 58.096 56.552 1.544 RESID 154 (Y): CB 36.848 36.848 38.446 -1.598 RESID 154 (Y): H 8.020 8.020 7.309 0.711 RESID 155 (S): N 113.770 113.770 117.304 -3.534 RESID 155 (S): HA 4.515 4.515 4.693 -0.178 RESID 155 (S): C 175.610 175.610 173.999 1.611 RESID 155 (S): CA 57.450 57.450 57.619 -0.169 RESID 155 (S): CB 64.370 64.370 63.718 0.652 RESID 155 (S): H 7.110 7.110 8.413 -1.303 RESID 156 (V): N 121.740 121.740 126.028 -4.288 RESID 156 (V): HA 4.447 4.447 4.001 0.446 RESID 156 (V): C 177.090 177.090 176.065 1.025 RESID 156 (V): CA 57.340 57.340 62.256 -4.916 RESID 156 (V): CB 31.770 31.770 31.947 -0.177 RESID 156 (V): H 9.150 9.150 8.837 0.313 RESID 157 (V): N 117.050 117.050 118.796 -1.746 RESID 157 (V): HA 4.173 4.173 3.938 0.235 RESID 157 (V): C 174.660 174.660 176.297 -1.637 RESID 157 (V): CA 62.346 62.346 63.979 -1.633 RESID 157 (V): CB 33.129 33.129 31.645 1.484 RESID 157 (V): H 7.500 7.500 7.501 -0.001 RESID 158 (L): N 120.750 120.750 116.532 4.218 RESID 158 (L): HA 4.979 4.979 4.360 0.619 RESID 158 (L): C 175.570 175.570 175.794 -0.224 RESID 158 (L): CA 52.550 52.550 52.423 0.127 RESID 158 (L): CB 42.691 42.691 43.706 -1.015 RESID 158 (L): H 7.570 7.570 7.287 0.283 RESID 159 (E): N 119.030 119.030 121.432 -2.402 RESID 159 (E): HA 4.644 4.644 4.450 0.194 RESID 159 (E): CA 53.846 53.846 54.969 -1.123 RESID 159 (E): CB 33.838 33.838 29.909 3.929 RESID 159 (E): H 8.990 8.990 8.185 0.805 RESID 160 (L): N 125.630 125.630 126.655 -1.025 RESID 160 (L): HA 5.129 5.129 4.657 0.472 RESID 160 (L): C 178.400 178.400 176.595 1.805 RESID 160 (L): CA 53.846 53.846 53.652 0.194 RESID 160 (L): CB 45.362 45.362 43.965 1.397 RESID 160 (L): H 8.510 8.510 8.258 0.252 RESID 161 (N): N 120.300 120.300 120.407 -0.107 RESID 161 (N): HA 4.538 4.538 4.291 0.247 RESID 161 (N): C 176.730 176.730 176.518 0.212 RESID 161 (N): CA 51.722 51.722 53.260 -1.538 RESID 161 (N): CB 37.088 37.088 40.156 -3.067 RESID 161 (N): H 8.410 8.410 7.882 0.528 RESID 162 (E): N 117.630 117.630 123.131 -5.501 RESID 162 (E): HA 3.939 3.939 4.000 -0.061 RESID 162 (E): C 176.930 176.930 177.052 -0.122 RESID 162 (E): CA 60.290 60.290 59.464 0.826 RESID 162 (E): CB 29.111 29.111 29.563 -0.452 RESID 162 (E): H 8.790 8.790 8.748 0.042 RESID 163 (D): N 114.240 114.240 116.619 -2.379 RESID 163 (D): HA 4.424 4.424 4.570 -0.146 RESID 163 (D): C 175.510 175.510 175.174 0.336 RESID 163 (D): CA 52.253 52.253 54.005 -1.752 RESID 163 (D): CB 40.043 40.043 40.321 -0.278 RESID 163 (D): H 7.100 7.100 7.791 -0.691 RESID 164 (H): N 111.800 111.800 115.682 -3.882 RESID 164 (H): HA 4.072 4.072 4.195 -0.123 RESID 164 (H): C 172.300 172.300 174.449 -2.149 RESID 164 (H): CA 56.503 56.503 56.781 -0.278 RESID 164 (H): CB 27.286 27.286 27.335 -0.049 RESID 164 (H): H 7.590 7.590 8.313 -0.723 RESID 165 (R): N 112.090 112.090 114.567 -2.477 RESID 165 (R): HA 4.283 4.283 4.217 0.066 RESID 165 (R): C 176.390 176.390 176.023 0.367 RESID 165 (R): CA 57.010 57.010 57.772 -0.762 RESID 165 (R): CB 31.474 31.474 31.187 0.287 RESID 165 (R): H 8.140 8.140 8.287 -0.147 RESID 166 (K): N 119.650 119.650 116.912 2.738 RESID 166 (K): HA 5.097 5.097 5.266 -0.169 RESID 166 (K): C 172.600 172.600 175.010 -2.410 RESID 166 (K): CA 54.460 54.460 54.342 0.118 RESID 166 (K): CB 37.088 37.088 36.976 0.112 RESID 166 (K): H 8.260 8.260 7.467 0.793 RESID 167 (V): N 118.850 118.850 120.619 -1.769 RESID 167 (V): HA 5.393 5.393 4.616 0.777 RESID 167 (V): C 171.490 171.490 173.895 -2.405 RESID 167 (V): CA 58.470 58.470 61.480 -3.010 RESID 167 (V): CB 35.785 35.785 33.318 2.467 RESID 167 (V): H 9.300 9.300 8.907 0.393 RESID 168 (R): N 123.130 123.130 127.132 -4.002 RESID 168 (R): HA 4.922 4.922 4.725 0.197 RESID 168 (R): C 174.150 174.150 174.434 -0.284 RESID 168 (R): CA 52.910 52.910 53.612 -0.702 RESID 168 (R): CB 34.134 34.134 34.873 -0.739 RESID 168 (R): H 8.800 8.800 9.081 -0.281 RESID 169 (R): N 121.510 121.510 120.919 0.591 RESID 169 (R): HA 4.429 4.429 4.554 -0.125 RESID 169 (R): C 177.450 177.450 176.420 1.030 RESID 169 (R): CA 55.750 55.750 55.439 0.311 RESID 169 (R): CB 31.770 31.770 30.801 0.969 RESID 169 (R): H 9.140 9.140 8.800 0.340 RESID 170 (T): N 115.680 115.680 115.081 0.599 RESID 170 (T): HA 3.886 3.886 4.273 -0.387 RESID 170 (T): CA 64.300 64.300 63.343 0.957 RESID 170 (T): CB 68.590 68.590 69.409 -0.819 RESID 170 (T): H 8.090 8.090 8.568 -0.478 RESID 171 (T): N 115.790 115.790 117.469 -1.679 RESID 171 (T): HA 4.412 4.412 4.698 -0.286 RESID 171 (T): CA 58.920 58.920 58.395 0.525 RESID 171 (T): CB 68.720 68.720 69.612 -0.892 RESID 171 (T): H 7.640 7.640 7.631 0.009 RESID 172 (P): HA 4.217 4.217 4.584 -0.367 RESID 172 (P): CA 59.974 59.974 62.640 -2.666 RESID 172 (P): CB 32.065 32.065 32.571 -0.506 RESID 173 (V): N 126.160 126.160 118.608 7.552 RESID 173 (V): HA 4.241 4.241 4.425 -0.184 RESID 173 (V): CA 60.060 60.060 57.457 2.603 RESID 173 (V): CB 32.065 32.065 31.856 0.209 RESID 173 (V): H 8.650 8.650 7.691 0.959 RESID 174 (P): HA 4.122 4.122 4.253 -0.131 RESID 174 (P): CA 59.383 59.383 63.194 -3.811 RESID 174 (P): CB 31.770 31.770 32.065 -0.295 RESID 175 (L): N 117.660 117.660 117.304 0.356 RESID 175 (L): HA 3.964 3.964 4.486 -0.522 RESID 175 (L): C 177.820 177.820 176.023 1.797 RESID 175 (L): CA 54.930 54.930 54.977 -0.047 RESID 175 (L): CB 41.520 41.520 42.482 -0.962 RESID 175 (L): H 7.690 7.690 7.628 0.062 RESID 176 (F): N 126.420 126.420 114.092 12.328 RESID 176 (F): HA 4.830 4.830 5.023 -0.193 RESID 176 (F): CA 56.870 56.870 54.318 2.552 RESID 176 (F): CB 38.270 38.270 38.557 -0.287 RESID 176 (F): H 9.010 9.010 6.768 2.242 RESID 177 (P): HA 4.278 4.278 4.374 -0.096 RESID 177 (P): C 177.740 177.740 176.973 0.767 RESID 177 (P): CA 65.002 65.002 64.260 0.742 RESID 177 (P): CB 32.067 32.067 31.850 0.217 RESID 178 (N): N 114.410 114.410 115.300 -0.890 RESID 178 (N): HA 4.582 4.582 4.672 -0.090 RESID 178 (N): C 175.590 175.590 175.760 -0.170 RESID 178 (N): CA 53.315 53.315 53.938 -0.624 RESID 178 (N): CB 37.384 37.384 38.837 -1.453 RESID 178 (N): H 8.650 8.650 8.634 0.016 RESID 179 (E): N 129.180 129.180 119.088 10.092 RESID 179 (E): HA 4.144 4.144 4.197 -0.053 RESID 179 (E): CA 57.565 57.565 58.023 -0.458 RESID 179 (E): CB 30.883 30.883 29.655 1.228 RESID 179 (E): H 7.820 7.820 8.512 -0.692 RESID 180 (N): N 119.300 119.300 119.283 0.017 RESID 180 (N): HA 4.670 4.670 4.701 -0.031 RESID 180 (N): C 174.630 174.630 175.843 -1.213 RESID 180 (N): CA 52.890 52.890 53.431 -0.541 RESID 180 (N): CB 38.861 38.861 38.227 0.634 RESID 180 (N): H 8.330 8.330 8.025 0.305 RESID 181 (L): N 123.830 123.830 123.757 0.073 RESID 181 (L): HA 4.547 4.547 4.486 0.061 RESID 181 (L): CA 52.980 52.980 57.985 -5.005 RESID 181 (L): CB 41.520 41.520 41.128 0.392 RESID 181 (L): H 8.140 8.140 8.422 -0.282 RESID 182 (P): C 176.300 176.300 177.559 -1.259 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.267 ----- RESID 73 (G): 1.877 ----- 1.489 0.278 ----- 0.507 RESID 74 (G): -0.541 ----- 0.526 -0.080 ----- 0.110 RESID 75 (E): 0.149 -0.357 1.179 0.922 -1.303 -0.015 RESID 76 (N): -1.980 -0.158 1.458 -0.176 -2.104 -0.151 RESID 77 (E): -0.360 -0.167 1.127 -0.202 -0.179 -0.092 RESID 78 (R): -3.833 -0.136 1.062 -0.481 -1.523 -0.298 RESID 79 (E): 3.261 -0.160 2.754 0.023 1.032 0.047 RESID 80 (D): 2.796 -0.039 -0.206 -0.588 -0.812 0.500 RESID 81 (L): 0.199 0.043 ----- -1.477 0.487 -0.041 RESID 82 (E): 2.837 -0.107 ----- 3.561 0.075 0.376 RESID 84 (E): -2.385 -0.300 -0.694 -0.159 ----- -0.178 RESID 85 (W): -1.212 -0.580 -0.705 2.815 -1.514 -0.184 RESID 86 (K): 0.657 -0.008 ----- -1.907 0.940 -1.124 RESID 87 (P): ----- -0.881 ----- 3.031 -1.473 ----- RESID 88 (P): ----- -0.876 -0.866 2.718 -1.108 ----- RESID 89 (D): -2.718 -0.357 -1.421 -0.433 -1.498 -0.633 RESID 90 (E): -4.545 -0.195 0.964 0.645 0.419 -0.319 RESID 91 (E): -0.856 -0.092 -0.346 0.227 -0.264 -0.381 RESID 92 (L): 2.589 -0.102 0.421 0.695 -0.702 0.205 RESID 93 (I): -2.317 -0.270 0.206 1.194 0.310 0.764 RESID 94 (K): -1.848 -0.251 -0.393 -0.124 -1.289 -0.820 RESID 95 (K): -3.694 -0.009 1.511 0.750 0.963 0.324 RESID 96 (L): 0.219 -0.117 -1.090 0.271 1.117 0.467 RESID 97 (V): 0.136 -0.390 0.855 2.162 -0.057 0.910 RESID 98 (D): -0.804 -0.137 0.863 -0.459 -0.466 0.402 RESID 99 (Q): -0.744 -0.214 -0.781 -0.982 0.843 -0.151 RESID 100 (I): -1.532 -0.068 0.536 1.110 -0.176 1.215 RESID 101 (E): -0.498 -0.288 1.891 1.656 -1.581 1.196 RESID 102 (F): 0.865 -0.140 1.892 2.085 -2.638 0.082 RESID 103 (Y): -3.671 -0.036 0.088 -1.882 -1.905 -0.912 RESID 104 (F): -0.771 0.714 -1.492 3.624 2.175 -0.198 RESID 105 (S): -0.050 0.656 -0.135 0.812 0.882 0.574 RESID 106 (D): -0.836 0.305 0.503 1.006 -0.648 0.868 RESID 107 (E): -1.440 -0.218 1.058 1.390 -0.014 -0.007 RESID 108 (N): -1.730 -0.139 0.430 1.634 1.086 -0.515 RESID 109 (L): -2.220 -0.178 -2.615 -0.072 0.598 0.728 RESID 110 (E): -3.915 -1.745 -0.470 -0.526 -0.658 -0.406 RESID 111 (K): -0.337 -0.156 0.051 -0.687 0.432 -0.900 RESID 112 (D): 2.060 0.319 -0.955 0.568 -0.136 -0.081 RESID 113 (A): 3.434 -0.086 1.652 0.879 0.064 0.467 RESID 114 (F): 1.521 -0.272 0.238 2.134 0.792 1.371 RESID 115 (L): -0.362 -0.445 0.688 0.541 -0.090 -0.049 RESID 116 (L): -0.126 -0.445 -0.503 0.773 -0.412 1.042 RESID 117 (K): -2.102 -0.158 0.176 0.510 -0.344 -0.077 RESID 118 (H): -1.387 -0.369 ----- 2.831 0.866 -0.725 RESID 119 (V): 6.231 -0.084 ----- -2.305 -0.208 0.087 RESID 124 (L): -4.183 -1.247 ----- 0.498 -0.127 -0.460 RESID 125 (G): 1.204 ----- ----- 0.890 ----- 0.509 RESID 126 (Y): ----- -0.147 1.600 -0.301 ----- ----- RESID 127 (V): -0.566 -0.139 ----- -1.430 3.422 0.884 RESID 128 (S): -3.885 0.056 -0.018 -0.201 -0.304 -0.112 RESID 129 (V): 2.734 -0.043 ----- 0.784 -0.203 -0.401 RESID 130 (K): ----- ----- 0.284 ----- ----- ----- RESID 131 (L): 2.610 -0.025 1.737 0.665 0.008 0.058 RESID 132 (L): -0.713 0.019 -1.580 0.164 0.628 0.024 RESID 133 (T): 2.466 0.310 -1.996 0.709 1.554 -0.203 RESID 134 (S): -1.383 0.520 1.152 2.151 1.727 0.296 RESID 135 (F): -0.675 0.153 ----- 1.386 -1.895 0.266 RESID 136 (K): ----- 0.019 0.604 -2.416 1.085 ----- RESID 137 (K): -3.112 0.175 0.613 1.129 0.699 1.136 RESID 138 (V): -0.261 -0.014 -0.290 0.585 -0.828 0.177 RESID 139 (K): -0.271 0.277 0.075 -1.173 -1.751 -0.530 RESID 140 (H): -1.832 0.062 -0.874 -1.087 0.937 -0.448 RESID 141 (L): 1.124 0.210 ----- -1.197 0.529 0.247 RESID 142 (T): 6.011 0.024 -3.076 0.587 -1.036 0.684 RESID 143 (R): -0.917 0.699 0.346 -1.038 0.616 -0.062 RESID 144 (D): 3.396 0.186 -0.059 -0.312 3.079 0.401 RESID 145 (W): 7.205 0.116 -1.307 -2.466 -0.961 0.962 RESID 146 (R): 5.781 1.083 3.231 0.190 -0.336 -0.643 RESID 147 (T): 8.778 0.061 -0.756 2.085 1.520 0.098 RESID 148 (T): -0.254 0.022 -0.443 -0.467 0.064 -0.009 RESID 149 (A): -3.432 -0.321 -0.480 1.085 0.124 1.252 RESID 150 (H): -2.658 -0.295 0.167 1.513 0.612 -0.021 RESID 151 (A): -4.940 -0.187 -1.320 -0.433 1.389 -0.614 RESID 152 (L): -6.321 -0.255 -0.725 -0.377 0.087 0.120 RESID 153 (K): 0.923 -0.304 -0.192 0.229 -0.865 -0.111 RESID 154 (Y): -0.014 -0.443 0.943 1.544 -1.598 0.711 RESID 155 (S): -3.534 -0.178 1.611 -0.169 0.652 -1.303 RESID 156 (V): -4.288 0.446 1.025 -4.916 -0.177 0.313 RESID 157 (V): -1.746 0.235 -1.637 -1.633 1.484 -0.001 RESID 158 (L): 4.218 0.619 -0.224 0.127 -1.015 0.283 RESID 159 (E): -2.402 0.194 ----- -1.123 3.929 0.805 RESID 160 (L): -1.025 0.472 1.805 0.194 1.397 0.252 RESID 161 (N): -0.107 0.247 0.212 -1.538 -3.067 0.528 RESID 162 (E): -5.501 -0.061 -0.122 0.826 -0.452 0.042 RESID 163 (D): -2.379 -0.146 0.336 -1.752 -0.278 -0.691 RESID 164 (H): -3.882 -0.123 -2.149 -0.278 -0.049 -0.723 RESID 165 (R): -2.477 0.066 0.367 -0.762 0.287 -0.147 RESID 166 (K): 2.738 -0.169 -2.410 0.118 0.112 0.793 RESID 167 (V): -1.769 0.777 -2.405 -3.010 2.467 0.393 RESID 168 (R): -4.002 0.197 -0.284 -0.702 -0.739 -0.281 RESID 169 (R): 0.591 -0.125 1.030 0.311 0.969 0.340 RESID 170 (T): 0.599 -0.387 ----- 0.957 -0.819 -0.478 RESID 171 (T): -1.679 -0.286 ----- 0.525 -0.892 0.009 RESID 172 (P): ----- -0.367 ----- -2.666 -0.506 ----- RESID 173 (V): 7.552 -0.184 ----- 2.603 0.209 0.959 RESID 174 (P): ----- -0.131 ----- -3.811 -0.295 ----- RESID 175 (L): 0.356 -0.522 1.797 -0.047 -0.962 0.062 RESID 176 (F): 12.328 -0.193 ----- 2.552 -0.287 2.242 RESID 177 (P): ----- -0.096 0.767 0.742 0.217 ----- RESID 178 (N): -0.890 -0.090 -0.170 -0.624 -1.453 0.016 RESID 179 (E): 10.092 -0.053 ----- -0.458 1.228 -0.692 RESID 180 (N): 0.017 -0.031 -1.213 -0.541 0.634 0.305 RESID 181 (L): 0.073 0.061 ----- -5.005 0.392 -0.282 RESID 182 (P): ----- ----- -1.259 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.304 ppm Count: 96 Average Difference: 0.107 +/- 3.319 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 107 Average Difference: 0.086 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 84 Average Difference: -0.067 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 1.582 ppm Count: 104 Average Difference: -0.135 +/- 1.584 ppm DATA CS_STAT_INFO CB RMS: 1.401 ppm Count: 100 Average Difference: -0.068 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 96 Average Difference: -0.114 +/- 0.600 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.567 -0.227 RESID 71 (A): CA 54.633 54.633 51.840 2.793 RESID 71 (A): CB 18.769 18.769 20.280 -1.512 RESID 72 (S): CB 71.097 71.097 64.088 7.009 RESID 73 (G): N 111.220 111.220 109.503 1.717 RESID 73 (G): C 174.830 174.830 173.869 0.961 RESID 73 (G): CA 45.362 45.362 44.818 0.544 RESID 73 (G): H 8.490 8.490 8.327 0.163 RESID 74 (G): N 108.920 108.920 111.347 -2.427 RESID 74 (G): C 174.590 174.590 173.674 0.916 RESID 74 (G): CA 44.475 44.475 45.347 -0.872 RESID 74 (G): H 8.310 8.310 8.442 -0.132 RESID 75 (E): N 120.660 120.660 121.985 -1.325 RESID 75 (E): HA 4.199 4.199 4.410 -0.211 RESID 75 (E): C 176.640 176.640 175.726 0.914 RESID 75 (E): CA 57.065 57.065 55.753 1.312 RESID 75 (E): CB 29.702 29.702 32.027 -2.325 RESID 75 (E): H 8.520 8.520 8.502 0.018 RESID 76 (N): N 118.870 118.870 123.884 -5.014 RESID 76 (N): HA 4.611 4.611 4.607 0.004 RESID 76 (N): C 175.310 175.310 174.720 0.590 RESID 76 (N): CA 53.315 53.315 53.157 0.158 RESID 76 (N): CB 38.441 38.441 38.944 -0.503 RESID 76 (N): H 8.510 8.510 8.747 -0.237 RESID 77 (E): N 121.120 121.120 124.040 -2.920 RESID 77 (E): HA 4.217 4.217 4.282 -0.065 RESID 77 (E): C 176.880 176.880 176.136 0.744 RESID 77 (E): CA 56.920 56.920 56.555 0.365 RESID 77 (E): CB 29.997 29.997 30.526 -0.529 RESID 77 (E): H 8.310 8.310 8.170 0.140 RESID 78 (R): N 121.400 121.400 118.166 3.234 RESID 78 (R): HA 4.278 4.278 4.024 0.254 RESID 78 (R): C 176.390 176.390 175.217 1.173 RESID 78 (R): CA 56.220 56.220 57.547 -1.327 RESID 78 (R): CB 30.293 30.293 28.221 2.072 RESID 78 (R): H 8.290 8.290 8.945 -0.655 RESID 79 (E): N 122.330 122.330 117.105 5.225 RESID 79 (E): HA 4.234 4.234 4.411 -0.177 RESID 79 (E): C 177.750 177.750 175.874 1.876 RESID 79 (E): CA 56.590 56.590 56.792 -0.202 RESID 79 (E): CB 30.130 30.130 31.248 -1.118 RESID 79 (E): H 8.500 8.500 8.247 0.253 RESID 80 (D): N 121.420 121.420 118.691 2.729 RESID 80 (D): HA 4.558 4.558 4.836 -0.278 RESID 80 (D): C 176.220 176.220 175.469 0.751 RESID 80 (D): CA 54.250 54.250 54.523 -0.273 RESID 80 (D): CB 40.930 40.930 44.100 -3.170 RESID 80 (D): H 8.470 8.470 7.795 0.675 RESID 81 (L): N 122.090 122.090 121.612 0.478 RESID 81 (L): HA 4.279 4.279 4.179 0.100 RESID 81 (L): CA 55.120 55.120 56.354 -1.234 RESID 81 (L): CB 42.407 42.407 41.931 0.476 RESID 81 (L): H 8.130 8.130 7.495 0.635 RESID 82 (E): N 121.387 121.387 121.468 -0.081 RESID 82 (E): HA 4.286 4.286 3.965 0.321 RESID 82 (E): CA 58.769 58.769 57.847 0.922 RESID 82 (E): CB 29.997 29.997 28.809 1.188 RESID 82 (E): H 8.395 8.395 8.877 -0.482 RESID 84 (E): N 122.202 122.202 119.507 2.695 RESID 84 (E): HA 4.233 4.233 4.220 0.013 RESID 84 (E): C 174.970 174.970 176.515 -1.545 RESID 84 (E): CA 55.769 55.769 55.981 -0.212 RESID 84 (E): H 8.441 8.441 8.004 0.437 RESID 85 (W): N 125.675 125.675 121.849 3.826 RESID 85 (W): HA 4.199 4.199 4.474 -0.275 RESID 85 (W): C 174.920 174.920 176.188 -1.268 RESID 85 (W): CA 59.159 59.159 57.208 1.951 RESID 85 (W): CB 28.879 28.879 29.524 -0.645 RESID 85 (W): H 8.384 8.384 8.285 0.099 RESID 86 (K): N 127.860 127.860 131.709 -3.849 RESID 86 (K): HA 4.177 4.177 4.113 0.064 RESID 86 (K): CA 52.090 52.090 54.312 -2.222 RESID 86 (K): CB 33.543 33.543 32.479 1.064 RESID 86 (K): H 7.190 7.190 8.170 -0.980 RESID 87 (P): HA 3.192 3.192 3.699 -0.507 RESID 87 (P): CA 64.610 64.610 61.659 2.951 RESID 87 (P): CB 29.702 29.702 30.915 -1.213 RESID 88 (P): HA 3.826 3.826 4.523 -0.697 RESID 88 (P): C 174.710 174.710 175.683 -0.973 RESID 88 (P): CA 64.906 64.906 61.770 3.136 RESID 88 (P): CB 32.065 32.065 33.443 -1.378 RESID 89 (D): N 117.210 117.210 119.520 -2.310 RESID 89 (D): HA 4.417 4.417 4.828 -0.411 RESID 89 (D): C 175.760 175.760 177.236 -1.476 RESID 89 (D): CA 52.784 52.784 53.075 -0.291 RESID 89 (D): CB 41.628 41.628 43.664 -2.036 RESID 89 (D): H 7.890 7.890 8.368 -0.478 RESID 90 (E): N 117.530 117.530 121.717 -4.187 RESID 90 (E): HA 3.701 3.701 3.877 -0.176 RESID 90 (E): C 178.630 178.630 177.874 0.756 RESID 90 (E): CA 60.230 60.230 59.608 0.623 RESID 90 (E): CB 29.411 29.411 29.135 0.276 RESID 90 (E): H 8.560 8.560 8.883 -0.323 RESID 91 (E): N 119.410 119.410 120.588 -1.178 RESID 91 (E): HA 3.977 3.977 4.074 -0.097 RESID 91 (E): C 178.650 178.650 178.970 -0.320 RESID 91 (E): CA 59.159 59.159 59.141 0.018 RESID 91 (E): CB 28.847 28.847 29.063 -0.216 RESID 91 (E): H 8.210 8.210 8.647 -0.437 RESID 92 (L): N 122.690 122.690 119.989 2.701 RESID 92 (L): HA 4.141 4.141 4.243 -0.102 RESID 92 (L): C 178.980 178.980 178.469 0.511 RESID 92 (L): CA 57.565 57.565 56.924 0.641 RESID 92 (L): CB 40.930 40.930 41.610 -0.680 RESID 92 (L): H 7.900 7.900 7.671 0.229 RESID 93 (I): N 118.640 118.640 121.562 -2.922 RESID 93 (I): HA 3.440 3.440 3.686 -0.246 RESID 93 (I): C 178.500 178.500 178.037 0.463 RESID 93 (I): CA 66.770 66.770 65.626 1.144 RESID 93 (I): CB 37.910 37.910 37.626 0.284 RESID 93 (I): H 8.390 8.390 7.660 0.730 RESID 94 (K): N 117.950 117.950 119.772 -1.822 RESID 94 (K): HA 3.841 3.841 4.011 -0.170 RESID 94 (K): C 178.660 178.660 179.131 -0.471 RESID 94 (K): CA 59.540 59.540 59.019 0.521 RESID 94 (K): CB 30.980 30.980 32.109 -1.129 RESID 94 (K): H 7.560 7.560 8.526 -0.966 RESID 95 (K): N 116.640 116.640 119.777 -3.137 RESID 95 (K): HA 4.094 4.094 4.067 0.027 RESID 95 (K): C 180.510 180.510 179.141 1.369 RESID 95 (K): CA 59.750 59.750 59.549 0.201 RESID 95 (K): CB 33.247 33.247 32.335 0.912 RESID 95 (K): H 7.660 7.660 7.473 0.187 RESID 96 (L): N 120.810 120.810 120.282 0.528 RESID 96 (L): HA 3.914 3.914 4.011 -0.097 RESID 96 (L): C 178.490 178.490 179.220 -0.730 RESID 96 (L): CA 58.590 58.590 58.345 0.245 RESID 96 (L): CB 43.293 43.293 42.166 1.127 RESID 96 (L): H 8.510 8.510 7.963 0.547 RESID 97 (V): N 119.720 119.720 119.229 0.491 RESID 97 (V): HA 3.250 3.250 3.676 -0.426 RESID 97 (V): C 177.990 177.990 176.866 1.124 RESID 97 (V): CA 68.189 68.189 66.242 1.947 RESID 97 (V): CB 31.179 31.179 31.876 -0.697 RESID 97 (V): H 8.840 8.840 8.338 0.502 RESID 98 (D): N 117.970 117.970 118.758 -0.788 RESID 98 (D): HA 4.345 4.345 4.433 -0.088 RESID 98 (D): C 179.880 179.880 178.744 1.136 RESID 98 (D): CA 57.034 57.034 57.084 -0.050 RESID 98 (D): CB 40.035 40.035 40.680 -0.645 RESID 98 (D): H 8.420 8.420 7.999 0.421 RESID 99 (Q): N 118.030 118.030 118.648 -0.618 RESID 99 (Q): HA 4.045 4.045 4.191 -0.146 RESID 99 (Q): C 177.980 177.980 178.875 -0.895 RESID 99 (Q): CA 57.600 57.600 58.565 -0.965 RESID 99 (Q): CB 29.406 29.406 28.972 0.434 RESID 99 (Q): H 7.920 7.920 8.007 -0.087 RESID 100 (I): N 119.140 119.140 121.228 -2.088 RESID 100 (I): HA 4.069 4.069 4.181 -0.112 RESID 100 (I): C 178.690 178.690 178.429 0.261 RESID 100 (I): CA 65.190 65.190 63.924 1.266 RESID 100 (I): CB 36.497 36.497 36.552 -0.055 RESID 100 (I): H 8.660 8.660 7.642 1.018 RESID 101 (E): N 119.410 119.410 120.233 -0.823 RESID 101 (E): HA 3.856 3.856 4.065 -0.209 RESID 101 (E): C 180.210 180.210 179.387 0.823 RESID 101 (E): CA 61.400 61.400 59.666 1.734 RESID 101 (E): CB 28.224 28.224 29.407 -1.183 RESID 101 (E): H 9.220 9.220 8.238 0.982 RESID 102 (F): N 118.190 118.190 119.349 -1.159 RESID 102 (F): HA 4.247 4.247 4.371 -0.124 RESID 102 (F): C 179.540 179.540 177.547 1.993 RESID 102 (F): CA 62.346 62.346 60.545 1.801 RESID 102 (F): CB 37.379 37.379 39.615 -2.236 RESID 102 (F): H 7.720 7.720 7.588 0.132 RESID 103 (Y): N 120.220 120.220 123.407 -3.187 RESID 103 (Y): HA 4.248 4.248 4.209 0.039 RESID 103 (Y): C 176.620 176.620 176.410 0.210 RESID 103 (Y): CA 59.159 59.159 61.040 -1.881 RESID 103 (Y): CB 36.316 36.316 38.215 -1.899 RESID 103 (Y): H 7.860 7.860 8.856 -0.996 RESID 104 (F): N 112.310 112.310 114.838 -2.528 RESID 104 (F): HA 4.257 4.257 3.515 0.742 RESID 104 (F): C 173.850 173.850 175.463 -1.613 RESID 104 (F): CA 59.500 59.500 58.547 0.953 RESID 104 (F): CB 40.339 40.339 38.818 1.521 RESID 104 (F): H 7.530 7.530 8.086 -0.556 RESID 105 (S): N 117.570 117.570 116.462 1.108 RESID 105 (S): HA 4.299 4.299 4.276 0.023 RESID 105 (S): C 174.770 174.770 174.992 -0.222 RESID 105 (S): CA 58.720 58.720 58.297 0.423 RESID 105 (S): CB 64.680 64.680 64.091 0.589 RESID 105 (S): H 7.700 7.700 7.182 0.518 RESID 106 (D): N 123.930 123.930 125.190 -1.260 RESID 106 (D): HA 4.355 4.355 4.198 0.157 RESID 106 (D): C 178.370 178.370 177.852 0.518 RESID 106 (D): CA 58.530 58.530 57.770 0.760 RESID 106 (D): CB 39.504 39.504 40.285 -0.781 RESID 106 (D): H 9.350 9.350 8.757 0.593 RESID 107 (E): N 117.090 117.090 118.001 -0.911 RESID 107 (E): HA 3.875 3.875 4.063 -0.188 RESID 107 (E): C 178.540 178.540 177.586 0.954 RESID 107 (E): CA 59.159 59.159 57.834 1.325 RESID 107 (E): CB 28.879 28.879 29.035 -0.156 RESID 107 (E): H 8.510 8.510 8.660 -0.150 RESID 108 (N): N 114.920 114.920 117.528 -2.608 RESID 108 (N): HA 4.395 4.395 4.526 -0.131 RESID 108 (N): C 177.350 177.350 177.342 0.008 RESID 108 (N): CA 56.503 56.503 55.010 1.493 RESID 108 (N): CB 40.035 40.035 38.544 1.490 RESID 108 (N): H 7.370 7.370 8.044 -0.674 RESID 109 (L): N 119.790 119.790 121.464 -1.674 RESID 109 (L): HA 3.832 3.832 3.934 -0.102 RESID 109 (L): C 176.640 176.640 179.342 -2.702 RESID 109 (L): CA 58.380 58.380 58.556 -0.176 RESID 109 (L): CB 41.816 41.816 41.347 0.469 RESID 109 (L): H 8.810 8.810 8.125 0.685 RESID 110 (E): N 114.190 114.190 117.768 -3.578 RESID 110 (E): HA 2.753 2.753 4.539 -1.786 RESID 110 (E): C 177.170 177.170 177.166 0.004 RESID 110 (E): CA 58.610 58.610 59.050 -0.440 RESID 110 (E): CB 28.879 28.879 29.244 -0.365 RESID 110 (E): H 7.260 7.260 7.724 -0.464 RESID 111 (K): N 114.020 114.020 115.667 -1.647 RESID 111 (K): HA 4.369 4.369 4.395 -0.026 RESID 111 (K): C 176.160 176.160 175.832 0.328 RESID 111 (K): CA 55.440 55.440 56.398 -0.958 RESID 111 (K): CB 33.838 33.838 33.461 0.377 RESID 111 (K): H 6.950 6.950 7.672 -0.722 RESID 112 (D): N 123.600 123.600 121.568 2.032 RESID 112 (D): HA 4.424 4.424 4.105 0.319 RESID 112 (D): C 173.950 173.950 174.898 -0.948 RESID 112 (D): CA 52.800 52.800 52.548 0.252 RESID 112 (D): CB 40.035 40.035 40.836 -0.800 RESID 112 (D): H 7.850 7.850 7.859 -0.009 RESID 113 (A): N 126.190 126.190 122.833 3.357 RESID 113 (A): HA 4.013 4.013 4.114 -0.101 RESID 113 (A): C 180.040 180.040 178.523 1.517 RESID 113 (A): CA 54.909 54.909 53.910 0.999 RESID 113 (A): CB 18.769 18.769 18.637 0.132 RESID 113 (A): H 7.930 7.930 7.874 0.056 RESID 114 (F): N 117.990 117.990 116.676 1.314 RESID 114 (F): HA 4.206 4.206 4.391 -0.185 RESID 114 (F): C 177.330 177.330 176.855 0.475 RESID 114 (F): CA 61.230 61.230 58.975 2.255 RESID 114 (F): CB 38.972 38.972 38.156 0.816 RESID 114 (F): H 8.270 8.270 6.854 1.416 RESID 115 (L): N 120.710 120.710 120.208 0.502 RESID 115 (L): HA 3.932 3.932 3.999 -0.067 RESID 115 (L): C 179.100 179.100 178.459 0.641 RESID 115 (L): CA 57.370 57.370 56.308 1.062 RESID 115 (L): CB 41.816 41.816 41.286 0.530 RESID 115 (L): H 7.910 7.910 7.985 -0.075 RESID 116 (L): N 119.340 119.340 120.616 -1.276 RESID 116 (L): HA 3.886 3.886 4.226 -0.340 RESID 116 (L): C 178.210 178.210 178.385 -0.175 RESID 116 (L): CA 58.120 58.120 57.435 0.685 RESID 116 (L): CB 40.930 40.930 42.109 -1.179 RESID 116 (L): H 8.560 8.560 7.424 1.136 RESID 117 (K): N 116.530 116.530 118.811 -2.281 RESID 117 (K): HA 3.849 3.849 4.041 -0.192 RESID 117 (K): C 179.500 179.500 178.698 0.802 RESID 117 (K): CA 59.620 59.620 58.778 0.842 RESID 117 (K): CB 31.474 31.474 32.181 -0.707 RESID 117 (K): H 7.700 7.700 7.603 0.097 RESID 118 (H): N 117.150 117.150 118.719 -1.569 RESID 118 (H): HA 3.943 3.943 4.262 -0.319 RESID 118 (H): CA 61.283 61.283 59.240 2.043 RESID 118 (H): CB 30.473 30.473 29.424 1.049 RESID 118 (H): H 7.120 7.120 7.847 -0.727 RESID 119 (V): N 120.888 120.888 113.026 7.862 RESID 119 (V): HA 3.888 3.888 3.661 0.227 RESID 119 (V): CA 61.451 61.451 64.820 -3.369 RESID 119 (V): CB 32.065 32.065 31.448 0.617 RESID 119 (V): H 8.005 8.005 7.412 0.593 RESID 124 (L): N 118.519 118.519 121.295 -2.776 RESID 124 (L): HA 3.095 3.095 4.486 -1.391 RESID 124 (L): CA 54.065 54.065 55.578 -1.513 RESID 124 (L): CB 42.407 42.407 44.246 -1.839 RESID 124 (L): H 7.413 7.413 8.499 -1.086 RESID 125 (G): N 108.897 108.897 105.620 3.277 RESID 125 (G): CA 45.953 45.953 44.723 1.230 RESID 125 (G): H 8.100 8.100 7.754 0.346 RESID 126 (Y): HA 4.464 4.464 4.470 -0.006 RESID 126 (Y): C 176.920 176.920 175.302 1.618 RESID 126 (Y): CA 56.428 56.428 60.001 -3.573 RESID 127 (V): N 120.600 120.600 125.723 -5.123 RESID 127 (V): HA 4.188 4.188 4.295 -0.107 RESID 127 (V): CA 60.810 60.810 62.080 -1.270 RESID 127 (V): CB 35.611 35.611 32.825 2.786 RESID 127 (V): H 9.640 9.640 8.670 0.970 RESID 128 (S): N 119.600 119.600 123.751 -4.151 RESID 128 (S): HA 4.429 4.429 4.588 -0.159 RESID 128 (S): C 175.780 175.780 175.588 0.192 RESID 128 (S): CA 58.180 58.180 57.854 0.326 RESID 128 (S): CB 63.260 63.260 63.640 -0.380 RESID 128 (S): H 8.630 8.630 8.811 -0.181 RESID 129 (V): N 129.140 129.140 126.047 3.093 RESID 129 (V): HA 3.586 3.586 3.709 -0.123 RESID 129 (V): CA 66.390 66.390 64.613 1.777 RESID 129 (V): CB 31.770 31.770 31.452 0.318 RESID 129 (V): H 8.800 8.800 9.280 -0.480 RESID 130 (K): C 178.830 178.830 178.913 -0.083 RESID 131 (L): N 122.480 122.480 118.294 4.186 RESID 131 (L): HA 3.959 3.959 4.468 -0.509 RESID 131 (L): C 180.140 180.140 178.818 1.322 RESID 131 (L): CA 58.060 58.060 57.586 0.474 RESID 131 (L): CB 41.520 41.520 41.857 -0.337 RESID 131 (L): H 7.470 7.470 7.618 -0.148 RESID 132 (L): N 118.680 118.680 121.478 -2.798 RESID 132 (L): HA 3.954 3.954 3.936 0.018 RESID 132 (L): C 177.580 177.580 179.229 -1.649 RESID 132 (L): CA 58.096 58.096 58.056 0.040 RESID 132 (L): CB 41.628 41.628 40.777 0.851 RESID 132 (L): H 7.470 7.470 7.582 -0.112 RESID 133 (T): N 112.120 112.120 109.578 2.542 RESID 133 (T): HA 3.938 3.938 4.039 -0.101 RESID 133 (T): C 172.470 172.470 174.867 -2.397 RESID 133 (T): CA 65.560 65.560 64.862 0.698 RESID 133 (T): CB 69.490 69.490 68.448 1.042 RESID 133 (T): H 7.520 7.520 7.799 -0.279 RESID 134 (S): N 113.230 113.230 115.348 -2.118 RESID 134 (S): HA 4.401 4.401 3.958 0.443 RESID 134 (S): C 174.450 174.450 173.485 0.965 RESID 134 (S): CA 58.730 58.730 56.809 1.921 RESID 134 (S): CB 64.471 64.471 63.107 1.364 RESID 134 (S): H 7.370 7.370 7.430 -0.060 RESID 135 (F): N 124.420 124.420 124.742 -0.322 RESID 135 (F): HA 4.604 4.604 4.379 0.225 RESID 135 (F): CA 56.280 56.280 55.431 0.849 RESID 135 (F): CB 37.910 37.910 39.736 -1.826 RESID 135 (F): H 7.550 7.550 7.522 0.028 RESID 136 (K): HA 3.720 3.720 3.738 -0.018 RESID 136 (K): C 178.200 178.200 177.797 0.403 RESID 136 (K): CA 57.315 57.315 60.165 -2.850 RESID 136 (K): CB 32.656 32.656 31.912 0.744 RESID 137 (K): N 113.900 113.900 115.725 -1.825 RESID 137 (K): HA 4.091 4.091 3.790 0.301 RESID 137 (K): C 178.280 178.280 177.158 1.122 RESID 137 (K): CA 58.790 58.790 57.775 1.015 RESID 137 (K): CB 31.770 31.770 30.661 1.109 RESID 137 (K): H 7.990 7.990 7.072 0.918 RESID 138 (V): N 118.460 118.460 119.284 -0.824 RESID 138 (V): HA 3.740 3.740 3.745 -0.005 RESID 138 (V): C 177.590 177.590 177.751 -0.161 RESID 138 (V): CA 66.010 66.010 65.263 0.747 RESID 138 (V): CB 31.179 31.179 32.320 -1.141 RESID 138 (V): H 7.840 7.840 7.405 0.435 RESID 139 (K): N 119.470 119.470 119.578 -0.108 RESID 139 (K): HA 4.662 4.662 4.266 0.396 RESID 139 (K): C 177.520 177.520 178.720 -1.200 RESID 139 (K): CA 58.270 58.270 59.178 -0.909 RESID 139 (K): CB 30.588 30.588 31.939 -1.351 RESID 139 (K): H 7.800 7.800 8.364 -0.565 RESID 140 (H): N 114.770 114.770 117.751 -2.981 RESID 140 (H): HA 4.396 4.396 4.327 0.069 RESID 140 (H): C 176.060 176.060 176.389 -0.329 RESID 140 (H): CA 57.034 57.034 58.120 -1.086 RESID 140 (H): CB 30.473 30.473 29.710 0.763 RESID 140 (H): H 7.220 7.220 7.681 -0.461 RESID 141 (L): N 119.310 119.310 117.966 1.344 RESID 141 (L): HA 4.237 4.237 4.240 -0.003 RESID 141 (L): CA 55.790 55.790 56.739 -0.949 RESID 141 (L): CB 42.998 42.998 42.754 0.244 RESID 141 (L): H 7.990 7.990 8.117 -0.127 RESID 142 (T): N 113.150 113.150 108.408 4.742 RESID 142 (T): HA 4.414 4.414 4.516 -0.102 RESID 142 (T): C 169.770 169.770 173.371 -3.601 RESID 142 (T): CA 61.770 61.770 61.511 0.259 RESID 142 (T): CB 69.040 69.040 70.337 -1.297 RESID 142 (T): H 8.280 8.280 7.618 0.662 RESID 143 (R): N 120.030 120.030 120.579 -0.549 RESID 143 (R): HA 4.627 4.627 3.575 1.052 RESID 143 (R): C 176.220 176.220 175.578 0.642 RESID 143 (R): CA 54.480 54.480 56.361 -1.881 RESID 143 (R): CB 30.588 30.588 29.975 0.613 RESID 143 (R): H 8.210 8.210 8.442 -0.232 RESID 144 (D): N 123.740 123.740 121.081 2.659 RESID 144 (D): HA 4.870 4.870 4.652 0.218 RESID 144 (D): C 176.740 176.740 176.398 0.342 RESID 144 (D): CA 52.680 52.680 53.033 -0.353 RESID 144 (D): CB 43.589 43.589 39.342 4.247 RESID 144 (D): H 8.510 8.510 8.197 0.313 RESID 145 (W): N 127.670 127.670 120.414 7.256 RESID 145 (W): HA 4.524 4.524 4.666 -0.142 RESID 145 (W): C 176.500 176.500 178.114 -1.614 RESID 145 (W): CA 56.133 56.133 58.167 -2.034 RESID 145 (W): CB 27.633 27.633 28.357 -0.724 RESID 145 (W): H 8.880 8.880 7.219 1.661 RESID 146 (R): N 121.190 121.190 117.386 3.804 RESID 146 (R): HA 4.724 4.724 3.732 0.992 RESID 146 (R): C 180.660 180.660 177.284 3.376 RESID 146 (R): CA 58.630 58.630 58.978 -0.348 RESID 146 (R): CB 27.929 27.929 28.100 -0.171 RESID 146 (R): H 7.640 7.640 8.034 -0.394 RESID 147 (T): N 120.360 120.360 110.799 9.561 RESID 147 (T): HA 4.694 4.694 4.717 -0.023 RESID 147 (T): C 175.110 175.110 176.149 -1.039 RESID 147 (T): CA 67.658 67.658 66.208 1.450 RESID 147 (T): CB 70.314 70.314 68.228 2.086 RESID 147 (T): H 7.790 7.790 8.116 -0.326 RESID 148 (T): N 118.990 118.990 119.277 -0.287 RESID 148 (T): HA 4.175 4.175 4.090 0.085 RESID 148 (T): C 175.730 175.730 176.040 -0.310 RESID 148 (T): CA 66.910 66.910 66.570 0.340 RESID 148 (T): CB 68.474 68.474 68.387 0.087 RESID 148 (T): H 7.520 7.520 7.886 -0.366 RESID 149 (A): N 120.840 120.840 124.385 -3.545 RESID 149 (A): HA 3.836 3.836 4.188 -0.352 RESID 149 (A): C 178.510 178.510 179.003 -0.493 RESID 149 (A): CA 55.971 55.971 54.773 1.198 RESID 149 (A): CB 18.474 18.474 18.488 -0.014 RESID 149 (A): H 8.750 8.750 7.378 1.372 RESID 150 (H): N 115.430 115.430 117.900 -2.470 RESID 150 (H): HA 3.972 3.972 4.393 -0.421 RESID 150 (H): C 177.730 177.730 177.756 -0.026 RESID 150 (H): CA 60.221 60.221 59.516 0.705 RESID 150 (H): CB 31.535 31.535 30.913 0.622 RESID 150 (H): H 7.800 7.800 7.869 -0.069 RESID 151 (A): N 117.280 117.280 122.237 -4.957 RESID 151 (A): HA 4.148 4.148 4.376 -0.228 RESID 151 (A): C 178.660 178.660 180.271 -1.611 RESID 151 (A): CA 54.990 54.990 55.365 -0.375 RESID 151 (A): CB 19.849 19.849 18.487 1.362 RESID 151 (A): H 8.160 8.160 9.010 -0.850 RESID 152 (L): N 112.510 112.510 119.460 -6.950 RESID 152 (L): HA 3.840 3.840 4.033 -0.193 RESID 152 (L): C 178.260 178.260 179.063 -0.803 RESID 152 (L): CA 56.750 56.750 57.455 -0.705 RESID 152 (L): CB 41.225 41.225 41.152 0.073 RESID 152 (L): H 7.830 7.830 7.798 0.032 RESID 153 (K): N 120.530 120.530 116.767 3.763 RESID 153 (K): HA 3.715 3.715 3.807 -0.092 RESID 153 (K): C 177.240 177.240 176.981 0.259 RESID 153 (K): CA 59.120 59.120 58.725 0.395 RESID 153 (K): CB 31.179 31.179 31.677 -0.498 RESID 153 (K): H 7.500 7.500 8.238 -0.738 RESID 154 (Y): N 115.650 115.650 115.391 0.259 RESID 154 (Y): HA 4.223 4.223 4.690 -0.467 RESID 154 (Y): C 176.010 176.010 174.823 1.187 RESID 154 (Y): CA 58.096 58.096 56.496 1.599 RESID 154 (Y): CB 36.848 36.848 37.966 -1.118 RESID 154 (Y): H 8.020 8.020 7.466 0.554 RESID 155 (S): N 113.770 113.770 117.811 -4.041 RESID 155 (S): HA 4.515 4.515 4.649 -0.134 RESID 155 (S): C 175.610 175.610 173.948 1.662 RESID 155 (S): CA 57.450 57.450 57.434 0.016 RESID 155 (S): CB 64.370 64.370 63.568 0.802 RESID 155 (S): H 7.110 7.110 8.191 -1.081 RESID 156 (V): N 121.740 121.740 127.745 -6.005 RESID 156 (V): HA 4.447 4.447 4.273 0.174 RESID 156 (V): C 177.090 177.090 176.508 0.582 RESID 156 (V): CA 57.340 57.340 61.918 -4.578 RESID 156 (V): CB 31.770 31.770 32.207 -0.437 RESID 156 (V): H 9.150 9.150 8.864 0.286 RESID 157 (V): N 117.050 117.050 120.242 -3.192 RESID 157 (V): HA 4.173 4.173 3.936 0.237 RESID 157 (V): C 174.660 174.660 175.960 -1.300 RESID 157 (V): CA 62.346 62.346 64.241 -1.895 RESID 157 (V): CB 33.129 33.129 31.969 1.160 RESID 157 (V): H 7.500 7.500 7.775 -0.275 RESID 158 (L): N 120.750 120.750 117.231 3.519 RESID 158 (L): HA 4.979 4.979 4.756 0.223 RESID 158 (L): C 175.570 175.570 176.133 -0.563 RESID 158 (L): CA 52.550 52.550 52.698 -0.148 RESID 158 (L): CB 42.691 42.691 43.349 -0.658 RESID 158 (L): H 7.570 7.570 7.349 0.221 RESID 159 (E): N 119.030 119.030 122.032 -3.002 RESID 159 (E): HA 4.644 4.644 4.486 0.158 RESID 159 (E): CA 53.846 53.846 54.614 -0.768 RESID 159 (E): CB 33.838 33.838 29.923 3.915 RESID 159 (E): H 8.990 8.990 8.459 0.531 RESID 160 (L): N 125.630 125.630 127.494 -1.864 RESID 160 (L): HA 5.129 5.129 4.688 0.441 RESID 160 (L): C 178.400 178.400 177.056 1.344 RESID 160 (L): CA 53.846 53.846 54.145 -0.299 RESID 160 (L): CB 45.362 45.362 43.385 1.977 RESID 160 (L): H 8.510 8.510 8.238 0.272 RESID 161 (N): N 120.300 120.300 120.241 0.059 RESID 161 (N): HA 4.538 4.538 4.736 -0.198 RESID 161 (N): C 176.730 176.730 176.820 -0.090 RESID 161 (N): CA 51.722 51.722 53.229 -1.507 RESID 161 (N): CB 37.088 37.088 40.413 -3.325 RESID 161 (N): H 8.410 8.410 8.037 0.373 RESID 162 (E): N 117.630 117.630 121.315 -3.685 RESID 162 (E): HA 3.939 3.939 3.992 -0.053 RESID 162 (E): C 176.930 176.930 176.703 0.227 RESID 162 (E): CA 60.290 60.290 59.350 0.940 RESID 162 (E): CB 29.111 29.111 29.291 -0.180 RESID 162 (E): H 8.790 8.790 8.919 -0.129 RESID 163 (D): N 114.240 114.240 117.885 -3.645 RESID 163 (D): HA 4.424 4.424 4.494 -0.070 RESID 163 (D): C 175.510 175.510 174.827 0.683 RESID 163 (D): CA 52.253 52.253 52.976 -0.723 RESID 163 (D): CB 40.043 40.043 39.631 0.412 RESID 163 (D): H 7.100 7.100 7.991 -0.891 RESID 164 (H): N 111.800 111.800 115.869 -4.069 RESID 164 (H): HA 4.072 4.072 4.264 -0.192 RESID 164 (H): C 172.300 172.300 174.612 -2.312 RESID 164 (H): CA 56.503 56.503 56.751 -0.248 RESID 164 (H): CB 27.286 27.286 27.540 -0.254 RESID 164 (H): H 7.590 7.590 8.294 -0.704 RESID 165 (R): N 112.090 112.090 114.295 -2.205 RESID 165 (R): HA 4.283 4.283 4.354 -0.071 RESID 165 (R): C 176.390 176.390 176.215 0.175 RESID 165 (R): CA 57.010 57.010 55.982 1.028 RESID 165 (R): CB 31.474 31.474 30.639 0.835 RESID 165 (R): H 8.140 8.140 8.013 0.127 RESID 166 (K): N 119.650 119.650 117.197 2.453 RESID 166 (K): HA 5.097 5.097 5.380 -0.283 RESID 166 (K): C 172.600 172.600 175.168 -2.568 RESID 166 (K): CA 54.460 54.460 54.649 -0.189 RESID 166 (K): CB 37.088 37.088 36.813 0.275 RESID 166 (K): H 8.260 8.260 7.536 0.724 RESID 167 (V): N 118.850 118.850 120.985 -2.135 RESID 167 (V): HA 5.393 5.393 4.647 0.746 RESID 167 (V): C 171.490 171.490 173.925 -2.435 RESID 167 (V): CA 58.470 58.470 61.524 -3.054 RESID 167 (V): CB 35.785 35.785 33.173 2.612 RESID 167 (V): H 9.300 9.300 9.035 0.265 RESID 168 (R): N 123.130 123.130 126.373 -3.243 RESID 168 (R): HA 4.922 4.922 4.803 0.119 RESID 168 (R): C 174.150 174.150 174.029 0.121 RESID 168 (R): CA 52.910 52.910 53.787 -0.877 RESID 168 (R): CB 34.134 34.134 33.937 0.197 RESID 168 (R): H 8.800 8.800 8.807 -0.007 RESID 169 (R): N 121.510 121.510 119.973 1.537 RESID 169 (R): HA 4.429 4.429 4.110 0.319 RESID 169 (R): C 177.450 177.450 176.561 0.889 RESID 169 (R): CA 55.750 55.750 54.494 1.256 RESID 169 (R): CB 31.770 31.770 30.481 1.289 RESID 169 (R): H 9.140 9.140 8.490 0.650 RESID 170 (T): N 115.680 115.680 116.777 -1.097 RESID 170 (T): HA 3.886 3.886 4.153 -0.267 RESID 170 (T): CA 64.300 64.300 63.938 0.362 RESID 170 (T): CB 68.590 68.590 69.048 -0.458 RESID 170 (T): H 8.090 8.090 8.175 -0.085 RESID 171 (T): N 115.790 115.790 115.911 -0.121 RESID 171 (T): HA 4.412 4.412 4.494 -0.082 RESID 171 (T): CA 58.920 58.920 59.693 -0.773 RESID 171 (T): CB 68.720 68.720 69.340 -0.620 RESID 171 (T): H 7.640 7.640 7.421 0.218 RESID 172 (P): HA 4.217 4.217 4.459 -0.242 RESID 172 (P): CA 59.974 59.974 62.499 -2.525 RESID 172 (P): CB 32.065 32.065 32.673 -0.608 RESID 173 (V): N 126.160 126.160 121.671 4.489 RESID 173 (V): HA 4.241 4.241 4.383 -0.142 RESID 173 (V): CA 60.060 60.060 57.359 2.701 RESID 173 (V): CB 32.065 32.065 33.423 -1.358 RESID 173 (V): H 8.650 8.650 7.974 0.676 RESID 174 (P): HA 4.122 4.122 4.363 -0.241 RESID 174 (P): CA 59.383 59.383 63.068 -3.685 RESID 174 (P): CB 31.770 31.770 31.957 -0.187 RESID 175 (L): N 117.660 117.660 117.641 0.019 RESID 175 (L): HA 3.964 3.964 4.572 -0.608 RESID 175 (L): C 177.820 177.820 176.584 1.236 RESID 175 (L): CA 54.930 54.930 55.261 -0.331 RESID 175 (L): CB 41.520 41.520 41.633 -0.113 RESID 175 (L): H 7.690 7.690 7.851 -0.161 RESID 176 (F): N 126.420 126.420 113.691 12.729 RESID 176 (F): HA 4.830 4.830 5.101 -0.271 RESID 176 (F): CA 56.870 56.870 54.322 2.548 RESID 176 (F): CB 38.270 38.270 38.983 -0.713 RESID 176 (F): H 9.010 9.010 6.926 2.084 RESID 177 (P): HA 4.278 4.278 4.453 -0.175 RESID 177 (P): C 177.740 177.740 176.857 0.883 RESID 177 (P): CA 65.002 65.002 64.236 0.766 RESID 177 (P): CB 32.067 32.067 32.399 -0.332 RESID 178 (N): N 114.410 114.410 115.969 -1.559 RESID 178 (N): HA 4.582 4.582 4.753 -0.171 RESID 178 (N): C 175.590 175.590 176.589 -0.999 RESID 178 (N): CA 53.315 53.315 54.290 -0.975 RESID 178 (N): CB 37.384 37.384 38.436 -1.052 RESID 178 (N): H 8.650 8.650 8.372 0.278 RESID 179 (E): N 129.180 129.180 120.763 8.417 RESID 179 (E): HA 4.144 4.144 4.287 -0.143 RESID 179 (E): CA 57.565 57.565 57.500 0.065 RESID 179 (E): CB 30.883 30.883 30.036 0.847 RESID 179 (E): H 7.820 7.820 8.495 -0.675 RESID 180 (N): N 119.300 119.300 115.005 4.295 RESID 180 (N): HA 4.670 4.670 4.949 -0.279 RESID 180 (N): C 174.630 174.630 172.914 1.716 RESID 180 (N): CA 52.890 52.890 52.803 0.087 RESID 180 (N): CB 38.861 38.861 41.061 -2.200 RESID 180 (N): H 8.330 8.330 7.718 0.612 RESID 181 (L): N 123.830 123.830 124.228 -0.398 RESID 181 (L): HA 4.547 4.547 4.484 0.063 RESID 181 (L): CA 52.980 52.980 53.546 -0.566 RESID 181 (L): CB 41.520 41.520 42.871 -1.351 RESID 181 (L): H 8.140 8.140 8.479 -0.339 RESID 182 (P): C 176.300 176.300 176.845 -0.545 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.009 ----- RESID 73 (G): 1.717 ----- 0.961 0.544 ----- 0.163 RESID 74 (G): -2.427 ----- 0.916 -0.872 ----- -0.132 RESID 75 (E): -1.325 -0.211 0.914 1.312 -2.325 0.018 RESID 76 (N): -5.014 0.004 0.590 0.158 -0.503 -0.237 RESID 77 (E): -2.920 -0.065 0.744 0.365 -0.529 0.140 RESID 78 (R): 3.234 0.254 1.173 -1.327 2.072 -0.655 RESID 79 (E): 5.225 -0.177 1.876 -0.202 -1.118 0.253 RESID 80 (D): 2.729 -0.278 0.751 -0.273 -3.170 0.675 RESID 81 (L): 0.478 0.100 ----- -1.234 0.476 0.635 RESID 82 (E): -0.081 0.321 ----- 0.922 1.188 -0.482 RESID 84 (E): 2.695 0.013 -1.545 -0.212 ----- 0.437 RESID 85 (W): 3.826 -0.275 -1.268 1.951 -0.645 0.099 RESID 86 (K): -3.849 0.064 ----- -2.222 1.064 -0.980 RESID 87 (P): ----- -0.507 ----- 2.951 -1.213 ----- RESID 88 (P): ----- -0.697 -0.973 3.136 -1.378 ----- RESID 89 (D): -2.310 -0.411 -1.476 -0.291 -2.036 -0.478 RESID 90 (E): -4.187 -0.176 0.756 0.623 0.276 -0.323 RESID 91 (E): -1.178 -0.097 -0.320 0.018 -0.216 -0.437 RESID 92 (L): 2.701 -0.102 0.511 0.641 -0.680 0.229 RESID 93 (I): -2.922 -0.246 0.463 1.144 0.284 0.730 RESID 94 (K): -1.822 -0.170 -0.471 0.521 -1.129 -0.966 RESID 95 (K): -3.137 0.027 1.369 0.201 0.912 0.187 RESID 96 (L): 0.528 -0.097 -0.730 0.245 1.127 0.547 RESID 97 (V): 0.491 -0.426 1.124 1.947 -0.697 0.502 RESID 98 (D): -0.788 -0.088 1.136 -0.050 -0.645 0.421 RESID 99 (Q): -0.618 -0.146 -0.895 -0.965 0.434 -0.087 RESID 100 (I): -2.088 -0.112 0.261 1.266 -0.055 1.018 RESID 101 (E): -0.823 -0.209 0.823 1.734 -1.183 0.982 RESID 102 (F): -1.159 -0.124 1.993 1.801 -2.236 0.132 RESID 103 (Y): -3.187 0.039 0.210 -1.881 -1.899 -0.996 RESID 104 (F): -2.528 0.742 -1.613 0.953 1.521 -0.556 RESID 105 (S): 1.108 0.023 -0.222 0.423 0.589 0.518 RESID 106 (D): -1.260 0.157 0.518 0.760 -0.781 0.593 RESID 107 (E): -0.911 -0.188 0.954 1.325 -0.156 -0.150 RESID 108 (N): -2.608 -0.131 0.008 1.493 1.490 -0.674 RESID 109 (L): -1.674 -0.102 -2.702 -0.176 0.469 0.685 RESID 110 (E): -3.578 -1.786 0.004 -0.440 -0.365 -0.464 RESID 111 (K): -1.647 -0.026 0.328 -0.958 0.377 -0.722 RESID 112 (D): 2.032 0.319 -0.948 0.252 -0.800 -0.009 RESID 113 (A): 3.357 -0.101 1.517 0.999 0.132 0.056 RESID 114 (F): 1.314 -0.185 0.475 2.255 0.816 1.416 RESID 115 (L): 0.502 -0.067 0.641 1.062 0.530 -0.075 RESID 116 (L): -1.276 -0.340 -0.175 0.685 -1.179 1.136 RESID 117 (K): -2.281 -0.192 0.802 0.842 -0.707 0.097 RESID 118 (H): -1.569 -0.319 ----- 2.043 1.049 -0.727 RESID 119 (V): 7.862 0.227 ----- -3.369 0.617 0.593 RESID 124 (L): -2.776 -1.391 ----- -1.513 -1.839 -1.086 RESID 125 (G): 3.277 ----- ----- 1.230 ----- 0.346 RESID 126 (Y): ----- -0.006 1.618 -3.573 ----- ----- RESID 127 (V): -5.123 -0.107 ----- -1.270 2.786 0.970 RESID 128 (S): -4.151 -0.159 0.192 0.326 -0.380 -0.181 RESID 129 (V): 3.093 -0.123 ----- 1.777 0.318 -0.480 RESID 130 (K): ----- ----- -0.083 ----- ----- ----- RESID 131 (L): 4.186 -0.509 1.322 0.474 -0.337 -0.148 RESID 132 (L): -2.798 0.018 -1.649 0.040 0.851 -0.112 RESID 133 (T): 2.542 -0.101 -2.397 0.698 1.042 -0.279 RESID 134 (S): -2.118 0.443 0.965 1.921 1.364 -0.060 RESID 135 (F): -0.322 0.225 ----- 0.849 -1.826 0.028 RESID 136 (K): ----- -0.018 0.403 -2.850 0.744 ----- RESID 137 (K): -1.825 0.301 1.122 1.015 1.109 0.918 RESID 138 (V): -0.824 -0.005 -0.161 0.747 -1.141 0.435 RESID 139 (K): -0.108 0.396 -1.200 -0.909 -1.351 -0.565 RESID 140 (H): -2.981 0.069 -0.329 -1.086 0.763 -0.461 RESID 141 (L): 1.344 -0.003 ----- -0.949 0.244 -0.127 RESID 142 (T): 4.742 -0.102 -3.601 0.259 -1.297 0.662 RESID 143 (R): -0.549 1.052 0.642 -1.881 0.613 -0.232 RESID 144 (D): 2.659 0.218 0.342 -0.353 4.247 0.313 RESID 145 (W): 7.256 -0.142 -1.614 -2.034 -0.724 1.661 RESID 146 (R): 3.804 0.992 3.376 -0.348 -0.171 -0.394 RESID 147 (T): 9.561 -0.023 -1.039 1.450 2.086 -0.326 RESID 148 (T): -0.287 0.085 -0.310 0.340 0.087 -0.366 RESID 149 (A): -3.545 -0.352 -0.493 1.198 -0.014 1.372 RESID 150 (H): -2.470 -0.421 -0.026 0.705 0.622 -0.069 RESID 151 (A): -4.957 -0.228 -1.611 -0.375 1.362 -0.850 RESID 152 (L): -6.950 -0.193 -0.803 -0.705 0.073 0.032 RESID 153 (K): 3.763 -0.092 0.259 0.395 -0.498 -0.738 RESID 154 (Y): 0.259 -0.467 1.187 1.599 -1.118 0.554 RESID 155 (S): -4.041 -0.134 1.662 0.016 0.802 -1.081 RESID 156 (V): -6.005 0.174 0.582 -4.578 -0.437 0.286 RESID 157 (V): -3.192 0.237 -1.300 -1.895 1.160 -0.275 RESID 158 (L): 3.519 0.223 -0.563 -0.148 -0.658 0.221 RESID 159 (E): -3.002 0.158 ----- -0.768 3.915 0.531 RESID 160 (L): -1.864 0.441 1.344 -0.299 1.977 0.272 RESID 161 (N): 0.059 -0.198 -0.090 -1.507 -3.325 0.373 RESID 162 (E): -3.685 -0.053 0.227 0.940 -0.180 -0.129 RESID 163 (D): -3.645 -0.070 0.683 -0.723 0.412 -0.891 RESID 164 (H): -4.069 -0.192 -2.312 -0.248 -0.254 -0.704 RESID 165 (R): -2.205 -0.071 0.175 1.028 0.835 0.127 RESID 166 (K): 2.453 -0.283 -2.568 -0.189 0.275 0.724 RESID 167 (V): -2.135 0.746 -2.435 -3.054 2.612 0.265 RESID 168 (R): -3.243 0.119 0.121 -0.877 0.197 -0.007 RESID 169 (R): 1.537 0.319 0.889 1.256 1.289 0.650 RESID 170 (T): -1.097 -0.267 ----- 0.362 -0.458 -0.085 RESID 171 (T): -0.121 -0.082 ----- -0.773 -0.620 0.218 RESID 172 (P): ----- -0.242 ----- -2.525 -0.608 ----- RESID 173 (V): 4.489 -0.142 ----- 2.701 -1.358 0.676 RESID 174 (P): ----- -0.241 ----- -3.685 -0.187 ----- RESID 175 (L): 0.019 -0.608 1.236 -0.331 -0.113 -0.161 RESID 176 (F): 12.729 -0.271 ----- 2.548 -0.713 2.084 RESID 177 (P): ----- -0.175 0.883 0.766 -0.332 ----- RESID 178 (N): -1.559 -0.171 -0.999 -0.975 -1.052 0.278 RESID 179 (E): 8.417 -0.143 ----- 0.065 0.847 -0.675 RESID 180 (N): 4.295 -0.279 1.716 0.087 -2.200 0.612 RESID 181 (L): -0.398 0.063 ----- -0.566 -1.351 -0.339 RESID 182 (P): ----- ----- -0.545 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.495 ppm Count: 96 Average Difference: 0.181 +/- 3.509 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 107 Average Difference: 0.084 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.229 ppm Count: 84 Average Difference: -0.039 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 1.470 ppm Count: 104 Average Difference: -0.064 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 100 Average Difference: -0.034 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 96 Average Difference: -0.072 +/- 0.620 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.344 -0.004 RESID 71 (A): CA 54.633 54.633 52.889 1.744 RESID 71 (A): CB 18.769 18.769 18.895 -0.126 RESID 72 (S): CB 71.097 71.097 64.270 6.827 RESID 73 (G): N 111.220 111.220 108.483 2.737 RESID 73 (G): C 174.830 174.830 173.104 1.726 RESID 73 (G): CA 45.362 45.362 44.810 0.552 RESID 73 (G): H 8.490 8.490 8.251 0.239 RESID 74 (G): N 108.920 108.920 110.918 -1.998 RESID 74 (G): C 174.590 174.590 173.997 0.593 RESID 74 (G): CA 44.475 44.475 45.392 -0.917 RESID 74 (G): H 8.310 8.310 8.023 0.287 RESID 75 (E): N 120.660 120.660 122.066 -1.406 RESID 75 (E): HA 4.199 4.199 4.219 -0.020 RESID 75 (E): C 176.640 176.640 176.110 0.530 RESID 75 (E): CA 57.065 57.065 55.962 1.103 RESID 75 (E): CB 29.702 29.702 30.474 -0.772 RESID 75 (E): H 8.520 8.520 8.424 0.096 RESID 76 (N): N 118.870 118.870 120.826 -1.956 RESID 76 (N): HA 4.611 4.611 4.643 -0.032 RESID 76 (N): C 175.310 175.310 175.595 -0.285 RESID 76 (N): CA 53.315 53.315 53.134 0.181 RESID 76 (N): CB 38.441 38.441 39.001 -0.560 RESID 76 (N): H 8.510 8.510 8.559 -0.049 RESID 77 (E): N 121.120 121.120 127.157 -6.037 RESID 77 (E): HA 4.217 4.217 4.389 -0.172 RESID 77 (E): C 176.880 176.880 175.806 1.074 RESID 77 (E): CA 56.920 56.920 56.269 0.651 RESID 77 (E): CB 29.997 29.997 28.453 1.544 RESID 77 (E): H 8.310 8.310 8.679 -0.369 RESID 78 (R): N 121.400 121.400 119.512 1.888 RESID 78 (R): HA 4.278 4.278 4.423 -0.145 RESID 78 (R): C 176.390 176.390 174.837 1.553 RESID 78 (R): CA 56.220 56.220 56.983 -0.763 RESID 78 (R): CB 30.293 30.293 30.293 -0.000 RESID 78 (R): H 8.290 8.290 8.058 0.232 RESID 79 (E): N 122.330 122.330 118.431 3.899 RESID 79 (E): HA 4.234 4.234 4.352 -0.118 RESID 79 (E): C 177.750 177.750 175.942 1.808 RESID 79 (E): CA 56.590 56.590 57.376 -0.786 RESID 79 (E): CB 30.130 30.130 30.839 -0.709 RESID 79 (E): H 8.500 8.500 8.382 0.118 RESID 80 (D): N 121.420 121.420 119.305 2.115 RESID 80 (D): HA 4.558 4.558 4.804 -0.246 RESID 80 (D): C 176.220 176.220 176.256 -0.036 RESID 80 (D): CA 54.250 54.250 54.777 -0.527 RESID 80 (D): CB 40.930 40.930 42.794 -1.864 RESID 80 (D): H 8.470 8.470 8.034 0.436 RESID 81 (L): N 122.090 122.090 122.657 -0.567 RESID 81 (L): HA 4.279 4.279 4.166 0.113 RESID 81 (L): CA 55.120 55.120 56.019 -0.899 RESID 81 (L): CB 42.407 42.407 39.187 3.220 RESID 81 (L): H 8.130 8.130 7.876 0.254 RESID 82 (E): N 121.387 121.387 122.579 -1.192 RESID 82 (E): HA 4.286 4.286 4.577 -0.291 RESID 82 (E): CA 58.769 58.769 56.442 2.327 RESID 82 (E): CB 29.997 29.997 30.590 -0.594 RESID 82 (E): H 8.395 8.395 8.491 -0.096 RESID 84 (E): N 122.202 122.202 123.257 -1.055 RESID 84 (E): HA 4.233 4.233 4.436 -0.203 RESID 84 (E): C 174.970 174.970 175.309 -0.339 RESID 84 (E): CA 55.769 55.769 55.285 0.485 RESID 84 (E): H 8.441 8.441 8.590 -0.149 RESID 85 (W): N 125.675 125.675 124.854 0.821 RESID 85 (W): HA 4.199 4.199 4.565 -0.366 RESID 85 (W): C 174.920 174.920 175.893 -0.973 RESID 85 (W): CA 59.159 59.159 57.067 2.092 RESID 85 (W): CB 28.879 28.879 30.062 -1.183 RESID 85 (W): H 8.384 8.384 8.159 0.225 RESID 86 (K): N 127.860 127.860 127.649 0.211 RESID 86 (K): HA 4.177 4.177 4.275 -0.098 RESID 86 (K): CA 52.090 52.090 54.358 -2.268 RESID 86 (K): CB 33.543 33.543 32.274 1.269 RESID 86 (K): H 7.190 7.190 8.390 -1.200 RESID 87 (P): HA 3.192 3.192 3.861 -0.668 RESID 87 (P): CA 64.610 64.610 61.883 2.727 RESID 87 (P): CB 29.702 29.702 31.210 -1.508 RESID 88 (P): HA 3.826 3.826 4.614 -0.788 RESID 88 (P): C 174.710 174.710 175.408 -0.698 RESID 88 (P): CA 64.906 64.906 61.665 3.241 RESID 88 (P): CB 32.065 32.065 33.623 -1.558 RESID 89 (D): N 117.210 117.210 119.588 -2.378 RESID 89 (D): HA 4.417 4.417 4.859 -0.442 RESID 89 (D): C 175.760 175.760 177.093 -1.333 RESID 89 (D): CA 52.784 52.784 53.173 -0.389 RESID 89 (D): CB 41.628 41.628 43.791 -2.163 RESID 89 (D): H 7.890 7.890 8.401 -0.511 RESID 90 (E): N 117.530 117.530 121.902 -4.372 RESID 90 (E): HA 3.701 3.701 3.884 -0.183 RESID 90 (E): C 178.630 178.630 177.675 0.955 RESID 90 (E): CA 60.230 60.230 59.517 0.712 RESID 90 (E): CB 29.411 29.411 29.108 0.303 RESID 90 (E): H 8.560 8.560 8.888 -0.328 RESID 91 (E): N 119.410 119.410 120.251 -0.841 RESID 91 (E): HA 3.977 3.977 4.066 -0.089 RESID 91 (E): C 178.650 178.650 178.971 -0.321 RESID 91 (E): CA 59.159 59.159 58.940 0.219 RESID 91 (E): CB 28.847 28.847 29.112 -0.265 RESID 91 (E): H 8.210 8.210 8.596 -0.386 RESID 92 (L): N 122.690 122.690 120.071 2.619 RESID 92 (L): HA 4.141 4.141 4.238 -0.097 RESID 92 (L): C 178.980 178.980 178.591 0.389 RESID 92 (L): CA 57.565 57.565 56.868 0.697 RESID 92 (L): CB 40.930 40.930 41.643 -0.713 RESID 92 (L): H 7.900 7.900 7.681 0.219 RESID 93 (I): N 118.640 118.640 121.047 -2.407 RESID 93 (I): HA 3.440 3.440 3.711 -0.271 RESID 93 (I): C 178.500 178.500 178.265 0.235 RESID 93 (I): CA 66.770 66.770 65.499 1.270 RESID 93 (I): CB 37.910 37.910 37.604 0.306 RESID 93 (I): H 8.390 8.390 7.611 0.779 RESID 94 (K): N 117.950 117.950 120.272 -2.322 RESID 94 (K): HA 3.841 3.841 4.032 -0.191 RESID 94 (K): C 178.660 178.660 178.952 -0.292 RESID 94 (K): CA 59.540 59.540 59.797 -0.257 RESID 94 (K): CB 30.980 30.980 32.398 -1.418 RESID 94 (K): H 7.560 7.560 8.419 -0.859 RESID 95 (K): N 116.640 116.640 119.988 -3.348 RESID 95 (K): HA 4.094 4.094 4.022 0.072 RESID 95 (K): C 180.510 180.510 179.051 1.459 RESID 95 (K): CA 59.750 59.750 59.115 0.635 RESID 95 (K): CB 33.247 33.247 32.229 1.018 RESID 95 (K): H 7.660 7.660 7.368 0.292 RESID 96 (L): N 120.810 120.810 120.433 0.377 RESID 96 (L): HA 3.914 3.914 3.970 -0.056 RESID 96 (L): C 178.490 178.490 179.290 -0.800 RESID 96 (L): CA 58.590 58.590 58.263 0.327 RESID 96 (L): CB 43.293 43.293 42.121 1.172 RESID 96 (L): H 8.510 8.510 7.899 0.611 RESID 97 (V): N 119.720 119.720 119.634 0.086 RESID 97 (V): HA 3.250 3.250 3.546 -0.296 RESID 97 (V): C 177.990 177.990 177.037 0.953 RESID 97 (V): CA 68.189 68.189 65.919 2.270 RESID 97 (V): CB 31.179 31.179 31.180 -0.001 RESID 97 (V): H 8.840 8.840 7.897 0.943 RESID 98 (D): N 117.970 117.970 118.622 -0.652 RESID 98 (D): HA 4.345 4.345 4.334 0.011 RESID 98 (D): C 179.880 179.880 178.841 1.039 RESID 98 (D): CA 57.034 57.034 57.843 -0.809 RESID 98 (D): CB 40.035 40.035 40.574 -0.539 RESID 98 (D): H 8.420 8.420 7.942 0.478 RESID 99 (Q): N 118.030 118.030 117.769 0.261 RESID 99 (Q): HA 4.045 4.045 4.130 -0.085 RESID 99 (Q): C 177.980 177.980 178.294 -0.314 RESID 99 (Q): CA 57.600 57.600 58.463 -0.863 RESID 99 (Q): CB 29.406 29.406 28.986 0.420 RESID 99 (Q): H 7.920 7.920 7.799 0.121 RESID 100 (I): N 119.140 119.140 121.091 -1.951 RESID 100 (I): HA 4.069 4.069 2.128 1.941 RESID 100 (I): C 178.690 178.690 177.656 1.034 RESID 100 (I): CA 65.190 65.190 62.500 2.690 RESID 100 (I): CB 36.497 36.497 36.602 -0.104 RESID 100 (I): H 8.660 8.660 7.635 1.025 RESID 101 (E): N 119.410 119.410 119.667 -0.257 RESID 101 (E): HA 3.856 3.856 4.071 -0.215 RESID 101 (E): C 180.210 180.210 179.107 1.103 RESID 101 (E): CA 61.400 61.400 59.545 1.855 RESID 101 (E): CB 28.224 28.224 29.648 -1.425 RESID 101 (E): H 9.220 9.220 7.938 1.282 RESID 102 (F): N 118.190 118.190 118.447 -0.257 RESID 102 (F): HA 4.247 4.247 4.362 -0.115 RESID 102 (F): C 179.540 179.540 177.826 1.714 RESID 102 (F): CA 62.346 62.346 60.687 1.659 RESID 102 (F): CB 37.379 37.379 40.273 -2.894 RESID 102 (F): H 7.720 7.720 7.474 0.246 RESID 103 (Y): N 120.220 120.220 119.015 1.205 RESID 103 (Y): HA 4.248 4.248 4.413 -0.165 RESID 103 (Y): C 176.620 176.620 175.654 0.966 RESID 103 (Y): CA 59.159 59.159 56.769 2.390 RESID 103 (Y): CB 36.316 36.316 36.808 -0.492 RESID 103 (Y): H 7.860 7.860 8.437 -0.577 RESID 104 (F): N 112.310 112.310 118.665 -6.355 RESID 104 (F): HA 4.257 4.257 4.550 -0.293 RESID 104 (F): C 173.850 173.850 175.504 -1.654 RESID 104 (F): CA 59.500 59.500 58.339 1.161 RESID 104 (F): CB 40.339 40.339 39.499 0.840 RESID 104 (F): H 7.530 7.530 8.376 -0.846 RESID 105 (S): N 117.570 117.570 116.223 1.347 RESID 105 (S): HA 4.299 4.299 4.314 -0.015 RESID 105 (S): C 174.770 174.770 175.376 -0.606 RESID 105 (S): CA 58.720 58.720 58.364 0.356 RESID 105 (S): CB 64.680 64.680 64.465 0.215 RESID 105 (S): H 7.700 7.700 7.323 0.377 RESID 106 (D): N 123.930 123.930 125.105 -1.175 RESID 106 (D): HA 4.355 4.355 4.254 0.101 RESID 106 (D): C 178.370 178.370 177.603 0.767 RESID 106 (D): CA 58.530 58.530 57.616 0.914 RESID 106 (D): CB 39.504 39.504 40.609 -1.105 RESID 106 (D): H 9.350 9.350 8.870 0.480 RESID 107 (E): N 117.090 117.090 117.990 -0.900 RESID 107 (E): HA 3.875 3.875 4.179 -0.304 RESID 107 (E): C 178.540 178.540 177.608 0.932 RESID 107 (E): CA 59.159 59.159 57.991 1.168 RESID 107 (E): CB 28.879 28.879 28.997 -0.118 RESID 107 (E): H 8.510 8.510 8.542 -0.032 RESID 108 (N): N 114.920 114.920 117.277 -2.357 RESID 108 (N): HA 4.395 4.395 4.630 -0.235 RESID 108 (N): C 177.350 177.350 177.081 0.269 RESID 108 (N): CA 56.503 56.503 55.247 1.256 RESID 108 (N): CB 40.035 40.035 39.183 0.852 RESID 108 (N): H 7.370 7.370 7.925 -0.555 RESID 109 (L): N 119.790 119.790 120.662 -0.872 RESID 109 (L): HA 3.832 3.832 4.020 -0.188 RESID 109 (L): C 176.640 176.640 177.910 -1.270 RESID 109 (L): CA 58.380 58.380 58.300 0.080 RESID 109 (L): CB 41.816 41.816 41.744 0.072 RESID 109 (L): H 8.810 8.810 8.212 0.598 RESID 110 (E): N 114.190 114.190 114.813 -0.623 RESID 110 (E): HA 2.753 2.753 4.577 -1.824 RESID 110 (E): C 177.170 177.170 177.646 -0.476 RESID 110 (E): CA 58.610 58.610 58.475 0.135 RESID 110 (E): CB 28.879 28.879 29.517 -0.638 RESID 110 (E): H 7.260 7.260 7.763 -0.503 RESID 111 (K): N 114.020 114.020 116.197 -2.177 RESID 111 (K): HA 4.369 4.369 4.495 -0.126 RESID 111 (K): C 176.160 176.160 176.051 0.109 RESID 111 (K): CA 55.440 55.440 55.834 -0.394 RESID 111 (K): CB 33.838 33.838 33.840 -0.002 RESID 111 (K): H 6.950 6.950 7.399 -0.449 RESID 112 (D): N 123.600 123.600 120.793 2.807 RESID 112 (D): HA 4.424 4.424 4.175 0.249 RESID 112 (D): C 173.950 173.950 174.772 -0.822 RESID 112 (D): CA 52.800 52.800 51.751 1.049 RESID 112 (D): CB 40.035 40.035 40.008 0.027 RESID 112 (D): H 7.850 7.850 7.941 -0.091 RESID 113 (A): N 126.190 126.190 125.196 0.994 RESID 113 (A): HA 4.013 4.013 3.983 0.030 RESID 113 (A): C 180.040 180.040 178.233 1.807 RESID 113 (A): CA 54.909 54.909 54.438 0.471 RESID 113 (A): CB 18.769 18.769 19.020 -0.251 RESID 113 (A): H 7.930 7.930 7.513 0.417 RESID 114 (F): N 117.990 117.990 115.432 2.558 RESID 114 (F): HA 4.206 4.206 3.829 0.377 RESID 114 (F): C 177.330 177.330 175.686 1.644 RESID 114 (F): CA 61.230 61.230 58.767 2.463 RESID 114 (F): CB 38.972 38.972 37.417 1.555 RESID 114 (F): H 8.270 8.270 7.405 0.865 RESID 115 (L): N 120.710 120.710 118.640 2.070 RESID 115 (L): HA 3.932 3.932 3.831 0.101 RESID 115 (L): C 179.100 179.100 178.056 1.044 RESID 115 (L): CA 57.370 57.370 56.733 0.637 RESID 115 (L): CB 41.816 41.816 42.469 -0.653 RESID 115 (L): H 7.910 7.910 7.126 0.784 RESID 116 (L): N 119.340 119.340 118.398 0.942 RESID 116 (L): HA 3.886 3.886 4.122 -0.236 RESID 116 (L): C 178.210 178.210 178.250 -0.040 RESID 116 (L): CA 58.120 58.120 57.246 0.874 RESID 116 (L): CB 40.930 40.930 41.342 -0.412 RESID 116 (L): H 8.560 8.560 7.112 1.448 RESID 117 (K): N 116.530 116.530 118.752 -2.222 RESID 117 (K): HA 3.849 3.849 3.860 -0.011 RESID 117 (K): C 179.500 179.500 178.390 1.110 RESID 117 (K): CA 59.620 59.620 59.319 0.301 RESID 117 (K): CB 31.474 31.474 32.231 -0.757 RESID 117 (K): H 7.700 7.700 8.232 -0.532 RESID 118 (H): N 117.150 117.150 116.323 0.827 RESID 118 (H): HA 3.943 3.943 4.335 -0.392 RESID 118 (H): CA 61.283 61.283 58.936 2.347 RESID 118 (H): CB 30.473 30.473 29.796 0.677 RESID 118 (H): H 7.120 7.120 8.027 -0.907 RESID 119 (V): N 120.888 120.888 113.278 7.610 RESID 119 (V): HA 3.888 3.888 4.083 -0.195 RESID 119 (V): CA 61.451 61.451 63.007 -1.556 RESID 119 (V): CB 32.065 32.065 32.408 -0.343 RESID 119 (V): H 8.005 8.005 7.612 0.393 RESID 124 (L): N 118.519 118.519 118.995 -0.476 RESID 124 (L): HA 3.095 3.095 4.640 -1.545 RESID 124 (L): CA 54.065 54.065 54.754 -0.689 RESID 124 (L): CB 42.407 42.407 42.499 -0.092 RESID 124 (L): H 7.413 7.413 7.695 -0.282 RESID 125 (G): N 108.897 108.897 106.103 2.794 RESID 125 (G): CA 45.953 45.953 46.184 -0.232 RESID 125 (G): H 8.100 8.100 7.908 0.192 RESID 126 (Y): HA 4.464 4.464 4.750 -0.286 RESID 126 (Y): C 176.920 176.920 173.893 3.027 RESID 126 (Y): CA 56.428 56.428 54.704 1.724 RESID 127 (V): N 120.600 120.600 123.738 -3.138 RESID 127 (V): HA 4.188 4.188 4.207 -0.019 RESID 127 (V): CA 60.810 60.810 61.884 -1.074 RESID 127 (V): CB 35.611 35.611 32.645 2.966 RESID 127 (V): H 9.640 9.640 8.440 1.200 RESID 128 (S): N 119.600 119.600 123.892 -4.292 RESID 128 (S): HA 4.429 4.429 4.544 -0.115 RESID 128 (S): C 175.780 175.780 175.596 0.184 RESID 128 (S): CA 58.180 58.180 58.766 -0.586 RESID 128 (S): CB 63.260 63.260 63.686 -0.426 RESID 128 (S): H 8.630 8.630 9.011 -0.381 RESID 129 (V): N 129.140 129.140 128.253 0.887 RESID 129 (V): HA 3.586 3.586 3.770 -0.184 RESID 129 (V): CA 66.390 66.390 64.013 2.377 RESID 129 (V): CB 31.770 31.770 31.720 0.050 RESID 129 (V): H 8.800 8.800 9.156 -0.356 RESID 130 (K): C 178.830 178.830 179.053 -0.223 RESID 131 (L): N 122.480 122.480 118.570 3.910 RESID 131 (L): HA 3.959 3.959 4.215 -0.256 RESID 131 (L): C 180.140 180.140 178.087 2.053 RESID 131 (L): CA 58.060 58.060 57.741 0.319 RESID 131 (L): CB 41.520 41.520 41.746 -0.226 RESID 131 (L): H 7.470 7.470 7.632 -0.162 RESID 132 (L): N 118.680 118.680 120.079 -1.399 RESID 132 (L): HA 3.954 3.954 4.067 -0.113 RESID 132 (L): C 177.580 177.580 179.162 -1.582 RESID 132 (L): CA 58.096 58.096 57.835 0.261 RESID 132 (L): CB 41.628 41.628 41.087 0.541 RESID 132 (L): H 7.470 7.470 7.579 -0.109 RESID 133 (T): N 112.120 112.120 107.804 4.316 RESID 133 (T): HA 3.938 3.938 3.577 0.361 RESID 133 (T): C 172.470 172.470 174.490 -2.020 RESID 133 (T): CA 65.560 65.560 64.316 1.244 RESID 133 (T): CB 69.490 69.490 68.329 1.161 RESID 133 (T): H 7.520 7.520 7.398 0.122 RESID 134 (S): N 113.230 113.230 114.013 -0.783 RESID 134 (S): HA 4.401 4.401 3.828 0.573 RESID 134 (S): C 174.450 174.450 174.388 0.062 RESID 134 (S): CA 58.730 58.730 57.836 0.894 RESID 134 (S): CB 64.471 64.471 63.460 1.011 RESID 134 (S): H 7.370 7.370 7.139 0.231 RESID 135 (F): N 124.420 124.420 124.776 -0.356 RESID 135 (F): HA 4.604 4.604 4.275 0.329 RESID 135 (F): CA 56.280 56.280 55.673 0.606 RESID 135 (F): CB 37.910 37.910 39.429 -1.519 RESID 135 (F): H 7.550 7.550 7.494 0.056 RESID 136 (K): HA 3.720 3.720 3.741 -0.021 RESID 136 (K): C 178.200 178.200 177.276 0.924 RESID 136 (K): CA 57.315 57.315 59.409 -2.094 RESID 136 (K): CB 32.656 32.656 31.822 0.834 RESID 137 (K): N 113.900 113.900 115.246 -1.346 RESID 137 (K): HA 4.091 4.091 3.925 0.166 RESID 137 (K): C 178.280 178.280 177.171 1.109 RESID 137 (K): CA 58.790 58.790 57.503 1.287 RESID 137 (K): CB 31.770 31.770 31.469 0.301 RESID 137 (K): H 7.990 7.990 6.684 1.306 RESID 138 (V): N 118.460 118.460 117.854 0.606 RESID 138 (V): HA 3.740 3.740 3.873 -0.133 RESID 138 (V): C 177.590 177.590 177.988 -0.398 RESID 138 (V): CA 66.010 66.010 65.021 0.989 RESID 138 (V): CB 31.179 31.179 32.212 -1.034 RESID 138 (V): H 7.840 7.840 7.528 0.312 RESID 139 (K): N 119.470 119.470 118.997 0.473 RESID 139 (K): HA 4.662 4.662 4.411 0.251 RESID 139 (K): C 177.520 177.520 176.933 0.587 RESID 139 (K): CA 58.270 58.270 58.474 -0.203 RESID 139 (K): CB 30.588 30.588 31.530 -0.942 RESID 139 (K): H 7.800 7.800 8.331 -0.531 RESID 140 (H): N 114.770 114.770 117.542 -2.772 RESID 140 (H): HA 4.396 4.396 4.364 0.032 RESID 140 (H): C 176.060 176.060 175.879 0.181 RESID 140 (H): CA 57.034 57.034 56.868 0.166 RESID 140 (H): CB 30.473 30.473 29.677 0.796 RESID 140 (H): H 7.220 7.220 7.828 -0.608 RESID 141 (L): N 119.310 119.310 118.810 0.500 RESID 141 (L): HA 4.237 4.237 4.132 0.105 RESID 141 (L): CA 55.790 55.790 56.465 -0.675 RESID 141 (L): CB 42.998 42.998 43.066 -0.067 RESID 141 (L): H 7.990 7.990 8.065 -0.075 RESID 142 (T): N 113.150 113.150 108.320 4.830 RESID 142 (T): HA 4.414 4.414 4.430 -0.016 RESID 142 (T): C 169.770 169.770 173.033 -3.263 RESID 142 (T): CA 61.770 61.770 61.391 0.379 RESID 142 (T): CB 69.040 69.040 70.283 -1.243 RESID 142 (T): H 8.280 8.280 7.725 0.555 RESID 143 (R): N 120.030 120.030 120.795 -0.765 RESID 143 (R): HA 4.627 4.627 3.963 0.664 RESID 143 (R): C 176.220 176.220 175.813 0.407 RESID 143 (R): CA 54.480 54.480 55.751 -1.271 RESID 143 (R): CB 30.588 30.588 29.987 0.601 RESID 143 (R): H 8.210 8.210 8.408 -0.198 RESID 144 (D): N 123.740 123.740 119.836 3.904 RESID 144 (D): HA 4.870 4.870 4.701 0.169 RESID 144 (D): C 176.740 176.740 176.821 -0.081 RESID 144 (D): CA 52.680 52.680 52.968 -0.288 RESID 144 (D): CB 43.589 43.589 40.165 3.424 RESID 144 (D): H 8.510 8.510 8.153 0.357 RESID 145 (W): N 127.670 127.670 120.317 7.353 RESID 145 (W): HA 4.524 4.524 4.448 0.076 RESID 145 (W): C 176.500 176.500 177.839 -1.339 RESID 145 (W): CA 56.133 56.133 58.600 -2.467 RESID 145 (W): CB 27.633 27.633 28.714 -1.081 RESID 145 (W): H 8.880 8.880 7.979 0.901 RESID 146 (R): N 121.190 121.190 114.885 6.305 RESID 146 (R): HA 4.724 4.724 3.634 1.090 RESID 146 (R): C 180.660 180.660 177.202 3.458 RESID 146 (R): CA 58.630 58.630 58.839 -0.209 RESID 146 (R): CB 27.929 27.929 28.172 -0.243 RESID 146 (R): H 7.640 7.640 8.388 -0.748 RESID 147 (T): N 120.360 120.360 111.559 8.801 RESID 147 (T): HA 4.694 4.694 4.638 0.056 RESID 147 (T): C 175.110 175.110 175.955 -0.845 RESID 147 (T): CA 67.658 67.658 65.729 1.929 RESID 147 (T): CB 70.314 70.314 68.775 1.539 RESID 147 (T): H 7.790 7.790 7.674 0.116 RESID 148 (T): N 118.990 118.990 119.489 -0.499 RESID 148 (T): HA 4.175 4.175 4.112 0.063 RESID 148 (T): C 175.730 175.730 176.289 -0.559 RESID 148 (T): CA 66.910 66.910 67.547 -0.637 RESID 148 (T): CB 68.474 68.474 68.400 0.074 RESID 148 (T): H 7.520 7.520 7.615 -0.095 RESID 149 (A): N 120.840 120.840 123.859 -3.019 RESID 149 (A): HA 3.836 3.836 4.177 -0.341 RESID 149 (A): C 178.510 178.510 179.140 -0.630 RESID 149 (A): CA 55.971 55.971 54.916 1.055 RESID 149 (A): CB 18.474 18.474 18.457 0.017 RESID 149 (A): H 8.750 8.750 7.540 1.210 RESID 150 (H): N 115.430 115.430 117.804 -2.374 RESID 150 (H): HA 3.972 3.972 4.384 -0.412 RESID 150 (H): C 177.730 177.730 177.538 0.192 RESID 150 (H): CA 60.221 60.221 59.282 0.939 RESID 150 (H): CB 31.535 31.535 31.161 0.374 RESID 150 (H): H 7.800 7.800 7.859 -0.059 RESID 151 (A): N 117.280 117.280 122.549 -5.269 RESID 151 (A): HA 4.148 4.148 4.355 -0.207 RESID 151 (A): C 178.660 178.660 180.049 -1.389 RESID 151 (A): CA 54.990 54.990 55.517 -0.527 RESID 151 (A): CB 19.849 19.849 18.430 1.419 RESID 151 (A): H 8.160 8.160 8.989 -0.829 RESID 152 (L): N 112.510 112.510 119.079 -6.569 RESID 152 (L): HA 3.840 3.840 4.111 -0.271 RESID 152 (L): C 178.260 178.260 178.845 -0.585 RESID 152 (L): CA 56.750 56.750 57.086 -0.336 RESID 152 (L): CB 41.225 41.225 41.231 -0.006 RESID 152 (L): H 7.830 7.830 7.768 0.062 RESID 153 (K): N 120.530 120.530 120.073 0.457 RESID 153 (K): HA 3.715 3.715 3.833 -0.117 RESID 153 (K): C 177.240 177.240 176.897 0.343 RESID 153 (K): CA 59.120 59.120 58.613 0.507 RESID 153 (K): CB 31.179 31.179 31.838 -0.659 RESID 153 (K): H 7.500 7.500 7.513 -0.013 RESID 154 (Y): N 115.650 115.650 115.770 -0.120 RESID 154 (Y): HA 4.223 4.223 4.696 -0.473 RESID 154 (Y): C 176.010 176.010 174.843 1.167 RESID 154 (Y): CA 58.096 58.096 56.363 1.733 RESID 154 (Y): CB 36.848 36.848 38.525 -1.677 RESID 154 (Y): H 8.020 8.020 7.355 0.665 RESID 155 (S): N 113.770 113.770 117.659 -3.889 RESID 155 (S): HA 4.515 4.515 4.619 -0.104 RESID 155 (S): C 175.610 175.610 173.960 1.650 RESID 155 (S): CA 57.450 57.450 57.670 -0.220 RESID 155 (S): CB 64.370 64.370 63.950 0.420 RESID 155 (S): H 7.110 7.110 8.370 -1.260 RESID 156 (V): N 121.740 121.740 126.151 -4.411 RESID 156 (V): HA 4.447 4.447 4.088 0.359 RESID 156 (V): C 177.090 177.090 176.295 0.795 RESID 156 (V): CA 57.340 57.340 61.531 -4.191 RESID 156 (V): CB 31.770 31.770 31.808 -0.038 RESID 156 (V): H 9.150 9.150 8.728 0.422 RESID 157 (V): N 117.050 117.050 118.904 -1.854 RESID 157 (V): HA 4.173 4.173 3.888 0.285 RESID 157 (V): C 174.660 174.660 176.450 -1.790 RESID 157 (V): CA 62.346 62.346 64.014 -1.668 RESID 157 (V): CB 33.129 33.129 31.795 1.334 RESID 157 (V): H 7.500 7.500 7.982 -0.482 RESID 158 (L): N 120.750 120.750 116.183 4.567 RESID 158 (L): HA 4.979 4.979 4.476 0.503 RESID 158 (L): C 175.570 175.570 176.211 -0.641 RESID 158 (L): CA 52.550 52.550 52.640 -0.090 RESID 158 (L): CB 42.691 42.691 43.921 -1.230 RESID 158 (L): H 7.570 7.570 7.468 0.102 RESID 159 (E): N 119.030 119.030 120.327 -1.297 RESID 159 (E): HA 4.644 4.644 4.517 0.127 RESID 159 (E): CA 53.846 53.846 54.510 -0.664 RESID 159 (E): CB 33.838 33.838 29.370 4.468 RESID 159 (E): H 8.990 8.990 8.203 0.787 RESID 160 (L): N 125.630 125.630 125.753 -0.123 RESID 160 (L): HA 5.129 5.129 4.800 0.329 RESID 160 (L): C 178.400 178.400 177.397 1.003 RESID 160 (L): CA 53.846 53.846 53.577 0.269 RESID 160 (L): CB 45.362 45.362 43.553 1.809 RESID 160 (L): H 8.510 8.510 8.474 0.036 RESID 161 (N): N 120.300 120.300 121.854 -1.554 RESID 161 (N): HA 4.538 4.538 4.589 -0.051 RESID 161 (N): C 176.730 176.730 176.300 0.430 RESID 161 (N): CA 51.722 51.722 53.536 -1.815 RESID 161 (N): CB 37.088 37.088 40.755 -3.667 RESID 161 (N): H 8.410 8.410 8.447 -0.037 RESID 162 (E): N 117.630 117.630 120.163 -2.533 RESID 162 (E): HA 3.939 3.939 3.967 -0.028 RESID 162 (E): C 176.930 176.930 176.780 0.150 RESID 162 (E): CA 60.290 60.290 59.185 1.105 RESID 162 (E): CB 29.111 29.111 29.143 -0.032 RESID 162 (E): H 8.790 8.790 8.859 -0.069 RESID 163 (D): N 114.240 114.240 118.528 -4.288 RESID 163 (D): HA 4.424 4.424 4.497 -0.073 RESID 163 (D): C 175.510 175.510 175.612 -0.102 RESID 163 (D): CA 52.253 52.253 53.034 -0.781 RESID 163 (D): CB 40.043 40.043 40.698 -0.655 RESID 163 (D): H 7.100 7.100 7.807 -0.707 RESID 164 (H): N 111.800 111.800 115.842 -4.042 RESID 164 (H): HA 4.072 4.072 4.239 -0.167 RESID 164 (H): C 172.300 172.300 174.544 -2.244 RESID 164 (H): CA 56.503 56.503 56.714 -0.211 RESID 164 (H): CB 27.286 27.286 27.506 -0.220 RESID 164 (H): H 7.590 7.590 8.240 -0.650 RESID 165 (R): N 112.090 112.090 114.096 -2.006 RESID 165 (R): HA 4.283 4.283 4.379 -0.096 RESID 165 (R): C 176.390 176.390 176.276 0.114 RESID 165 (R): CA 57.010 57.010 55.731 1.279 RESID 165 (R): CB 31.474 31.474 30.659 0.815 RESID 165 (R): H 8.140 8.140 8.402 -0.262 RESID 166 (K): N 119.650 119.650 117.203 2.447 RESID 166 (K): HA 5.097 5.097 5.226 -0.129 RESID 166 (K): C 172.600 172.600 174.900 -2.300 RESID 166 (K): CA 54.460 54.460 54.947 -0.487 RESID 166 (K): CB 37.088 37.088 36.643 0.445 RESID 166 (K): H 8.260 8.260 7.451 0.809 RESID 167 (V): N 118.850 118.850 121.499 -2.649 RESID 167 (V): HA 5.393 5.393 4.878 0.515 RESID 167 (V): C 171.490 171.490 174.085 -2.595 RESID 167 (V): CA 58.470 58.470 61.151 -2.681 RESID 167 (V): CB 35.785 35.785 34.011 1.774 RESID 167 (V): H 9.300 9.300 9.042 0.258 RESID 168 (R): N 123.130 123.130 125.269 -2.139 RESID 168 (R): HA 4.922 4.922 5.079 -0.157 RESID 168 (R): C 174.150 174.150 174.311 -0.161 RESID 168 (R): CA 52.910 52.910 53.852 -0.942 RESID 168 (R): CB 34.134 34.134 32.813 1.321 RESID 168 (R): H 8.800 8.800 9.142 -0.342 RESID 169 (R): N 121.510 121.510 119.311 2.199 RESID 169 (R): HA 4.429 4.429 4.187 0.242 RESID 169 (R): C 177.450 177.450 176.531 0.919 RESID 169 (R): CA 55.750 55.750 54.634 1.116 RESID 169 (R): CB 31.770 31.770 31.701 0.069 RESID 169 (R): H 9.140 9.140 8.646 0.494 RESID 170 (T): N 115.680 115.680 115.865 -0.185 RESID 170 (T): HA 3.886 3.886 4.188 -0.302 RESID 170 (T): CA 64.300 64.300 64.333 -0.033 RESID 170 (T): CB 68.590 68.590 69.102 -0.512 RESID 170 (T): H 8.090 8.090 8.159 -0.069 RESID 171 (T): N 115.790 115.790 116.577 -0.787 RESID 171 (T): HA 4.412 4.412 4.731 -0.319 RESID 171 (T): CA 58.920 58.920 59.125 -0.205 RESID 171 (T): CB 68.720 68.720 69.083 -0.363 RESID 171 (T): H 7.640 7.640 7.975 -0.335 RESID 172 (P): HA 4.217 4.217 4.294 -0.077 RESID 172 (P): CA 59.974 59.974 63.011 -3.037 RESID 172 (P): CB 32.065 32.065 32.235 -0.170 RESID 173 (V): N 126.160 126.160 122.282 3.878 RESID 173 (V): HA 4.241 4.241 4.521 -0.280 RESID 173 (V): CA 60.060 60.060 57.747 2.313 RESID 173 (V): CB 32.065 32.065 34.203 -2.138 RESID 173 (V): H 8.650 8.650 8.034 0.616 RESID 174 (P): HA 4.122 4.122 4.336 -0.214 RESID 174 (P): CA 59.383 59.383 63.166 -3.783 RESID 174 (P): CB 31.770 31.770 31.921 -0.150 RESID 175 (L): N 117.660 117.660 116.992 0.668 RESID 175 (L): HA 3.964 3.964 4.514 -0.550 RESID 175 (L): C 177.820 177.820 176.132 1.688 RESID 175 (L): CA 54.930 54.930 54.862 0.068 RESID 175 (L): CB 41.520 41.520 42.541 -1.022 RESID 175 (L): H 7.690 7.690 7.874 -0.184 RESID 176 (F): N 126.420 126.420 112.918 13.502 RESID 176 (F): HA 4.830 4.830 5.030 -0.200 RESID 176 (F): CA 56.870 56.870 54.193 2.677 RESID 176 (F): CB 38.270 38.270 38.543 -0.273 RESID 176 (F): H 9.010 9.010 6.862 2.148 RESID 177 (P): HA 4.278 4.278 4.430 -0.152 RESID 177 (P): C 177.740 177.740 176.325 1.415 RESID 177 (P): CA 65.002 65.002 64.052 0.950 RESID 177 (P): CB 32.067 32.067 32.265 -0.198 RESID 178 (N): N 114.410 114.410 115.269 -0.859 RESID 178 (N): HA 4.582 4.582 4.700 -0.118 RESID 178 (N): C 175.590 175.590 176.114 -0.524 RESID 178 (N): CA 53.315 53.315 54.037 -0.722 RESID 178 (N): CB 37.384 37.384 38.369 -0.985 RESID 178 (N): H 8.650 8.650 8.216 0.434 RESID 179 (E): N 129.180 129.180 119.427 9.753 RESID 179 (E): HA 4.144 4.144 4.312 -0.168 RESID 179 (E): CA 57.565 57.565 56.981 0.584 RESID 179 (E): CB 30.883 30.883 30.102 0.781 RESID 179 (E): H 7.820 7.820 8.360 -0.540 RESID 180 (N): N 119.300 119.300 120.874 -1.574 RESID 180 (N): HA 4.670 4.670 4.973 -0.303 RESID 180 (N): C 174.630 174.630 174.367 0.263 RESID 180 (N): CA 52.890 52.890 52.755 0.135 RESID 180 (N): CB 38.861 38.861 37.874 0.987 RESID 180 (N): H 8.330 8.330 8.058 0.272 RESID 181 (L): N 123.830 123.830 123.799 0.031 RESID 181 (L): HA 4.547 4.547 4.720 -0.173 RESID 181 (L): CA 52.980 52.980 51.847 1.133 RESID 181 (L): CB 41.520 41.520 43.505 -1.985 RESID 181 (L): H 8.140 8.140 7.436 0.704 RESID 182 (P): C 176.300 176.300 176.924 -0.624 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 6.827 ----- RESID 73 (G): 2.737 ----- 1.726 0.552 ----- 0.239 RESID 74 (G): -1.998 ----- 0.593 -0.917 ----- 0.287 RESID 75 (E): -1.406 -0.020 0.530 1.103 -0.772 0.096 RESID 76 (N): -1.956 -0.032 -0.285 0.181 -0.560 -0.049 RESID 77 (E): -6.037 -0.172 1.074 0.651 1.544 -0.369 RESID 78 (R): 1.888 -0.145 1.553 -0.763 -0.000 0.232 RESID 79 (E): 3.899 -0.118 1.808 -0.786 -0.709 0.118 RESID 80 (D): 2.115 -0.246 -0.036 -0.527 -1.864 0.436 RESID 81 (L): -0.567 0.113 ----- -0.899 3.220 0.254 RESID 82 (E): -1.192 -0.291 ----- 2.327 -0.594 -0.096 RESID 84 (E): -1.055 -0.203 -0.339 0.485 ----- -0.149 RESID 85 (W): 0.821 -0.366 -0.973 2.092 -1.183 0.225 RESID 86 (K): 0.211 -0.098 ----- -2.268 1.269 -1.200 RESID 87 (P): ----- -0.668 ----- 2.727 -1.508 ----- RESID 88 (P): ----- -0.788 -0.698 3.241 -1.558 ----- RESID 89 (D): -2.378 -0.442 -1.333 -0.389 -2.163 -0.511 RESID 90 (E): -4.372 -0.183 0.955 0.712 0.303 -0.328 RESID 91 (E): -0.841 -0.089 -0.321 0.219 -0.265 -0.386 RESID 92 (L): 2.619 -0.097 0.389 0.697 -0.713 0.219 RESID 93 (I): -2.407 -0.271 0.235 1.270 0.306 0.779 RESID 94 (K): -2.322 -0.191 -0.292 -0.257 -1.418 -0.859 RESID 95 (K): -3.348 0.072 1.459 0.635 1.018 0.292 RESID 96 (L): 0.377 -0.056 -0.800 0.327 1.172 0.611 RESID 97 (V): 0.086 -0.296 0.953 2.270 -0.001 0.943 RESID 98 (D): -0.652 0.011 1.039 -0.809 -0.539 0.478 RESID 99 (Q): 0.261 -0.085 -0.314 -0.863 0.420 0.121 RESID 100 (I): -1.951 1.941 1.034 2.690 -0.104 1.025 RESID 101 (E): -0.257 -0.215 1.103 1.855 -1.425 1.282 RESID 102 (F): -0.257 -0.115 1.714 1.659 -2.894 0.246 RESID 103 (Y): 1.205 -0.165 0.966 2.390 -0.492 -0.577 RESID 104 (F): -6.355 -0.293 -1.654 1.161 0.840 -0.846 RESID 105 (S): 1.347 -0.015 -0.606 0.356 0.215 0.377 RESID 106 (D): -1.175 0.101 0.767 0.914 -1.105 0.480 RESID 107 (E): -0.900 -0.304 0.932 1.168 -0.118 -0.032 RESID 108 (N): -2.357 -0.235 0.269 1.256 0.852 -0.555 RESID 109 (L): -0.872 -0.188 -1.270 0.080 0.072 0.598 RESID 110 (E): -0.623 -1.824 -0.476 0.135 -0.638 -0.503 RESID 111 (K): -2.177 -0.126 0.109 -0.394 -0.002 -0.449 RESID 112 (D): 2.807 0.249 -0.822 1.049 0.027 -0.091 RESID 113 (A): 0.994 0.030 1.807 0.471 -0.251 0.417 RESID 114 (F): 2.558 0.377 1.644 2.463 1.555 0.865 RESID 115 (L): 2.070 0.101 1.044 0.637 -0.653 0.784 RESID 116 (L): 0.942 -0.236 -0.040 0.874 -0.412 1.448 RESID 117 (K): -2.222 -0.011 1.110 0.301 -0.757 -0.532 RESID 118 (H): 0.827 -0.392 ----- 2.347 0.677 -0.907 RESID 119 (V): 7.610 -0.195 ----- -1.556 -0.343 0.393 RESID 124 (L): -0.476 -1.545 ----- -0.689 -0.092 -0.282 RESID 125 (G): 2.794 ----- ----- -0.232 ----- 0.192 RESID 126 (Y): ----- -0.286 3.027 1.724 ----- ----- RESID 127 (V): -3.138 -0.019 ----- -1.074 2.966 1.200 RESID 128 (S): -4.292 -0.115 0.184 -0.586 -0.426 -0.381 RESID 129 (V): 0.887 -0.184 ----- 2.377 0.050 -0.356 RESID 130 (K): ----- ----- -0.223 ----- ----- ----- RESID 131 (L): 3.910 -0.256 2.053 0.319 -0.226 -0.162 RESID 132 (L): -1.399 -0.113 -1.582 0.261 0.541 -0.109 RESID 133 (T): 4.316 0.361 -2.020 1.244 1.161 0.122 RESID 134 (S): -0.783 0.573 0.062 0.894 1.011 0.231 RESID 135 (F): -0.356 0.329 ----- 0.606 -1.519 0.056 RESID 136 (K): ----- -0.021 0.924 -2.094 0.834 ----- RESID 137 (K): -1.346 0.166 1.109 1.287 0.301 1.306 RESID 138 (V): 0.606 -0.133 -0.398 0.989 -1.034 0.312 RESID 139 (K): 0.473 0.251 0.587 -0.203 -0.942 -0.531 RESID 140 (H): -2.772 0.032 0.181 0.166 0.796 -0.608 RESID 141 (L): 0.500 0.105 ----- -0.675 -0.067 -0.075 RESID 142 (T): 4.830 -0.016 -3.263 0.379 -1.243 0.555 RESID 143 (R): -0.765 0.664 0.407 -1.271 0.601 -0.198 RESID 144 (D): 3.904 0.169 -0.081 -0.288 3.424 0.357 RESID 145 (W): 7.353 0.076 -1.339 -2.467 -1.081 0.901 RESID 146 (R): 6.305 1.090 3.458 -0.209 -0.243 -0.748 RESID 147 (T): 8.801 0.056 -0.845 1.929 1.539 0.116 RESID 148 (T): -0.499 0.063 -0.559 -0.637 0.074 -0.095 RESID 149 (A): -3.019 -0.341 -0.630 1.055 0.017 1.210 RESID 150 (H): -2.374 -0.412 0.192 0.939 0.374 -0.059 RESID 151 (A): -5.269 -0.207 -1.389 -0.527 1.419 -0.829 RESID 152 (L): -6.569 -0.271 -0.585 -0.336 -0.006 0.062 RESID 153 (K): 0.457 -0.117 0.343 0.507 -0.659 -0.013 RESID 154 (Y): -0.120 -0.473 1.167 1.733 -1.677 0.665 RESID 155 (S): -3.889 -0.104 1.650 -0.220 0.420 -1.260 RESID 156 (V): -4.411 0.359 0.795 -4.191 -0.038 0.422 RESID 157 (V): -1.854 0.285 -1.790 -1.668 1.334 -0.482 RESID 158 (L): 4.567 0.503 -0.641 -0.090 -1.230 0.102 RESID 159 (E): -1.297 0.127 ----- -0.664 4.468 0.787 RESID 160 (L): -0.123 0.329 1.003 0.269 1.809 0.036 RESID 161 (N): -1.554 -0.051 0.430 -1.815 -3.667 -0.037 RESID 162 (E): -2.533 -0.028 0.150 1.105 -0.032 -0.069 RESID 163 (D): -4.288 -0.073 -0.102 -0.781 -0.655 -0.707 RESID 164 (H): -4.042 -0.167 -2.244 -0.211 -0.220 -0.650 RESID 165 (R): -2.006 -0.096 0.114 1.279 0.815 -0.262 RESID 166 (K): 2.447 -0.129 -2.300 -0.487 0.445 0.809 RESID 167 (V): -2.649 0.515 -2.595 -2.681 1.774 0.258 RESID 168 (R): -2.139 -0.157 -0.161 -0.942 1.321 -0.342 RESID 169 (R): 2.199 0.242 0.919 1.116 0.069 0.494 RESID 170 (T): -0.185 -0.302 ----- -0.033 -0.512 -0.069 RESID 171 (T): -0.787 -0.319 ----- -0.205 -0.363 -0.335 RESID 172 (P): ----- -0.077 ----- -3.037 -0.170 ----- RESID 173 (V): 3.878 -0.280 ----- 2.313 -2.138 0.616 RESID 174 (P): ----- -0.214 ----- -3.783 -0.150 ----- RESID 175 (L): 0.668 -0.550 1.688 0.068 -1.022 -0.184 RESID 176 (F): 13.502 -0.200 ----- 2.677 -0.273 2.148 RESID 177 (P): ----- -0.152 1.415 0.950 -0.198 ----- RESID 178 (N): -0.859 -0.118 -0.524 -0.722 -0.985 0.434 RESID 179 (E): 9.753 -0.168 ----- 0.584 0.781 -0.540 RESID 180 (N): -1.574 -0.303 0.263 0.135 0.987 0.272 RESID 181 (L): 0.031 -0.173 ----- 1.133 -1.985 0.704 RESID 182 (P): ----- ----- -0.624 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.368 ppm Count: 96 Average Difference: -0.005 +/- 3.386 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 107 Average Difference: 0.077 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.224 ppm Count: 84 Average Difference: -0.152 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 104 Average Difference: -0.268 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 100 Average Difference: -0.036 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 96 Average Difference: -0.102 +/- 0.604 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.776 -0.436 RESID 71 (A): CA 54.633 54.633 51.382 3.251 RESID 71 (A): CB 18.769 18.769 20.417 -1.648 RESID 72 (S): CB 71.097 71.097 64.132 6.965 RESID 73 (G): N 111.220 111.220 109.213 2.007 RESID 73 (G): C 174.830 174.830 173.801 1.029 RESID 73 (G): CA 45.362 45.362 44.287 1.075 RESID 73 (G): H 8.490 8.490 8.108 0.382 RESID 74 (G): N 108.920 108.920 108.079 0.841 RESID 74 (G): C 174.590 174.590 175.069 -0.479 RESID 74 (G): CA 44.475 44.475 45.770 -1.295 RESID 74 (G): H 8.310 8.310 8.730 -0.420 RESID 75 (E): N 120.660 120.660 119.926 0.734 RESID 75 (E): HA 4.199 4.199 4.318 -0.119 RESID 75 (E): C 176.640 176.640 176.451 0.189 RESID 75 (E): CA 57.065 57.065 56.540 0.525 RESID 75 (E): CB 29.702 29.702 30.160 -0.459 RESID 75 (E): H 8.520 8.520 8.432 0.088 RESID 76 (N): N 118.870 118.870 117.469 1.401 RESID 76 (N): HA 4.611 4.611 4.785 -0.174 RESID 76 (N): C 175.310 175.310 173.161 2.149 RESID 76 (N): CA 53.315 53.315 53.015 0.300 RESID 76 (N): CB 38.441 38.441 39.990 -1.549 RESID 76 (N): H 8.510 8.510 7.859 0.651 RESID 77 (E): N 121.120 121.120 121.664 -0.544 RESID 77 (E): HA 4.217 4.217 4.639 -0.422 RESID 77 (E): C 176.880 176.880 176.336 0.544 RESID 77 (E): CA 56.920 56.920 55.423 1.497 RESID 77 (E): CB 29.997 29.997 31.055 -1.058 RESID 77 (E): H 8.310 8.310 8.596 -0.286 RESID 78 (R): N 121.400 121.400 119.268 2.132 RESID 78 (R): HA 4.278 4.278 3.997 0.281 RESID 78 (R): C 176.390 176.390 175.206 1.184 RESID 78 (R): CA 56.220 56.220 57.501 -1.281 RESID 78 (R): CB 30.293 30.293 28.634 1.659 RESID 78 (R): H 8.290 8.290 8.871 -0.581 RESID 79 (E): N 122.330 122.330 116.661 5.669 RESID 79 (E): HA 4.234 4.234 4.331 -0.097 RESID 79 (E): C 177.750 177.750 176.277 1.473 RESID 79 (E): CA 56.590 56.590 56.997 -0.407 RESID 79 (E): CB 30.130 30.130 30.262 -0.132 RESID 79 (E): H 8.500 8.500 8.274 0.226 RESID 80 (D): N 121.420 121.420 119.286 2.134 RESID 80 (D): HA 4.558 4.558 4.714 -0.156 RESID 80 (D): C 176.220 176.220 175.848 0.372 RESID 80 (D): CA 54.250 54.250 54.813 -0.563 RESID 80 (D): CB 40.930 40.930 42.190 -1.260 RESID 80 (D): H 8.470 8.470 8.307 0.163 RESID 81 (L): N 122.090 122.090 123.492 -1.402 RESID 81 (L): HA 4.279 4.279 4.232 0.047 RESID 81 (L): CA 55.120 55.120 55.036 0.084 RESID 81 (L): CB 42.407 42.407 40.501 1.907 RESID 81 (L): H 8.130 8.130 8.239 -0.109 RESID 82 (E): N 121.387 121.387 124.950 -3.563 RESID 82 (E): HA 4.286 4.286 4.448 -0.162 RESID 82 (E): CA 58.769 58.769 56.441 2.328 RESID 82 (E): CB 29.997 29.997 30.834 -0.837 RESID 82 (E): H 8.395 8.395 8.447 -0.052 RESID 84 (E): N 122.202 122.202 121.349 0.853 RESID 84 (E): HA 4.233 4.233 4.631 -0.398 RESID 84 (E): C 174.970 174.970 175.412 -0.442 RESID 84 (E): CA 55.769 55.769 55.570 0.199 RESID 84 (E): H 8.441 8.441 8.520 -0.079 RESID 85 (W): N 125.675 125.675 124.200 1.475 RESID 85 (W): HA 4.199 4.199 4.565 -0.366 RESID 85 (W): C 174.920 174.920 176.114 -1.194 RESID 85 (W): CA 59.159 59.159 56.926 2.233 RESID 85 (W): CB 28.879 28.879 30.035 -1.156 RESID 85 (W): H 8.384 8.384 8.421 -0.037 RESID 86 (K): N 127.860 127.860 129.597 -1.737 RESID 86 (K): HA 4.177 4.177 4.078 0.099 RESID 86 (K): CA 52.090 52.090 54.244 -2.154 RESID 86 (K): CB 33.543 33.543 32.597 0.945 RESID 86 (K): H 7.190 7.190 8.260 -1.070 RESID 87 (P): HA 3.192 3.192 3.937 -0.745 RESID 87 (P): CA 64.610 64.610 61.447 3.163 RESID 87 (P): CB 29.702 29.702 31.126 -1.424 RESID 88 (P): HA 3.826 3.826 4.681 -0.855 RESID 88 (P): C 174.710 174.710 175.561 -0.851 RESID 88 (P): CA 64.906 64.906 62.057 2.849 RESID 88 (P): CB 32.065 32.065 33.148 -1.083 RESID 89 (D): N 117.210 117.210 119.393 -2.183 RESID 89 (D): HA 4.417 4.417 4.776 -0.359 RESID 89 (D): C 175.760 175.760 177.002 -1.242 RESID 89 (D): CA 52.784 52.784 53.387 -0.603 RESID 89 (D): CB 41.628 41.628 43.260 -1.631 RESID 89 (D): H 7.890 7.890 8.520 -0.630 RESID 90 (E): N 117.530 117.530 121.548 -4.018 RESID 90 (E): HA 3.701 3.701 3.859 -0.158 RESID 90 (E): C 178.630 178.630 177.714 0.916 RESID 90 (E): CA 60.230 60.230 59.454 0.776 RESID 90 (E): CB 29.411 29.411 29.164 0.247 RESID 90 (E): H 8.560 8.560 8.888 -0.328 RESID 91 (E): N 119.410 119.410 120.082 -0.672 RESID 91 (E): HA 3.977 3.977 4.066 -0.089 RESID 91 (E): C 178.650 178.650 179.000 -0.350 RESID 91 (E): CA 59.159 59.159 59.134 0.025 RESID 91 (E): CB 28.847 28.847 29.095 -0.248 RESID 91 (E): H 8.210 8.210 8.635 -0.425 RESID 92 (L): N 122.690 122.690 120.205 2.485 RESID 92 (L): HA 4.141 4.141 4.258 -0.117 RESID 92 (L): C 178.980 178.980 178.688 0.292 RESID 92 (L): CA 57.565 57.565 56.879 0.686 RESID 92 (L): CB 40.930 40.930 41.615 -0.685 RESID 92 (L): H 7.900 7.900 7.698 0.202 RESID 93 (I): N 118.640 118.640 121.374 -2.734 RESID 93 (I): HA 3.440 3.440 3.688 -0.248 RESID 93 (I): C 178.500 178.500 178.130 0.370 RESID 93 (I): CA 66.770 66.770 65.635 1.135 RESID 93 (I): CB 37.910 37.910 37.678 0.232 RESID 93 (I): H 8.390 8.390 7.671 0.719 RESID 94 (K): N 117.950 117.950 119.478 -1.528 RESID 94 (K): HA 3.841 3.841 4.127 -0.286 RESID 94 (K): C 178.660 178.660 179.252 -0.592 RESID 94 (K): CA 59.540 59.540 59.226 0.314 RESID 94 (K): CB 30.980 30.980 32.062 -1.082 RESID 94 (K): H 7.560 7.560 8.486 -0.926 RESID 95 (K): N 116.640 116.640 119.942 -3.302 RESID 95 (K): HA 4.094 4.094 4.069 0.025 RESID 95 (K): C 180.510 180.510 179.049 1.461 RESID 95 (K): CA 59.750 59.750 59.520 0.230 RESID 95 (K): CB 33.247 33.247 32.384 0.863 RESID 95 (K): H 7.660 7.660 7.409 0.251 RESID 96 (L): N 120.810 120.810 120.659 0.151 RESID 96 (L): HA 3.914 3.914 3.977 -0.063 RESID 96 (L): C 178.490 178.490 179.131 -0.641 RESID 96 (L): CA 58.590 58.590 58.264 0.327 RESID 96 (L): CB 43.293 43.293 42.175 1.118 RESID 96 (L): H 8.510 8.510 8.089 0.421 RESID 97 (V): N 119.720 119.720 118.732 0.988 RESID 97 (V): HA 3.250 3.250 3.695 -0.445 RESID 97 (V): C 177.990 177.990 176.813 1.177 RESID 97 (V): CA 68.189 68.189 66.325 1.864 RESID 97 (V): CB 31.179 31.179 31.382 -0.203 RESID 97 (V): H 8.840 8.840 8.315 0.525 RESID 98 (D): N 117.970 117.970 118.909 -0.939 RESID 98 (D): HA 4.345 4.345 4.467 -0.122 RESID 98 (D): C 179.880 179.880 178.872 1.008 RESID 98 (D): CA 57.034 57.034 57.180 -0.146 RESID 98 (D): CB 40.035 40.035 40.610 -0.575 RESID 98 (D): H 8.420 8.420 7.814 0.606 RESID 99 (Q): N 118.030 118.030 118.835 -0.805 RESID 99 (Q): HA 4.045 4.045 4.177 -0.132 RESID 99 (Q): C 177.980 177.980 178.520 -0.540 RESID 99 (Q): CA 57.600 57.600 58.629 -1.029 RESID 99 (Q): CB 29.406 29.406 28.708 0.698 RESID 99 (Q): H 7.920 7.920 8.297 -0.377 RESID 100 (I): N 119.140 119.140 120.948 -1.808 RESID 100 (I): HA 4.069 4.069 4.121 -0.052 RESID 100 (I): C 178.690 178.690 178.205 0.485 RESID 100 (I): CA 65.190 65.190 63.923 1.267 RESID 100 (I): CB 36.497 36.497 36.426 0.071 RESID 100 (I): H 8.660 8.660 7.738 0.922 RESID 101 (E): N 119.410 119.410 119.079 0.331 RESID 101 (E): HA 3.856 3.856 4.030 -0.174 RESID 101 (E): C 180.210 180.210 177.715 2.495 RESID 101 (E): CA 61.400 61.400 59.587 1.813 RESID 101 (E): CB 28.224 28.224 29.656 -1.432 RESID 101 (E): H 9.220 9.220 8.050 1.170 RESID 102 (F): N 118.190 118.190 117.443 0.747 RESID 102 (F): HA 4.247 4.247 4.423 -0.176 RESID 102 (F): C 179.540 179.540 177.957 1.583 RESID 102 (F): CA 62.346 62.346 60.144 2.202 RESID 102 (F): CB 37.379 37.379 40.033 -2.654 RESID 102 (F): H 7.720 7.720 7.625 0.095 RESID 103 (Y): N 120.220 120.220 122.745 -2.525 RESID 103 (Y): HA 4.248 4.248 4.134 0.114 RESID 103 (Y): C 176.620 176.620 176.362 0.258 RESID 103 (Y): CA 59.159 59.159 60.523 -1.364 RESID 103 (Y): CB 36.316 36.316 37.932 -1.616 RESID 103 (Y): H 7.860 7.860 8.821 -0.961 RESID 104 (F): N 112.310 112.310 115.087 -2.777 RESID 104 (F): HA 4.257 4.257 3.490 0.767 RESID 104 (F): C 173.850 173.850 175.070 -1.220 RESID 104 (F): CA 59.500 59.500 58.462 1.038 RESID 104 (F): CB 40.339 40.339 38.312 2.027 RESID 104 (F): H 7.530 7.530 7.739 -0.209 RESID 105 (S): N 117.570 117.570 116.290 1.280 RESID 105 (S): HA 4.299 4.299 4.237 0.062 RESID 105 (S): C 174.770 174.770 174.666 0.104 RESID 105 (S): CA 58.720 58.720 58.525 0.195 RESID 105 (S): CB 64.680 64.680 64.427 0.253 RESID 105 (S): H 7.700 7.700 7.184 0.516 RESID 106 (D): N 123.930 123.930 123.767 0.163 RESID 106 (D): HA 4.355 4.355 4.176 0.179 RESID 106 (D): C 178.370 178.370 177.867 0.503 RESID 106 (D): CA 58.530 58.530 57.439 1.091 RESID 106 (D): CB 39.504 39.504 40.119 -0.615 RESID 106 (D): H 9.350 9.350 8.780 0.570 RESID 107 (E): N 117.090 117.090 116.066 1.024 RESID 107 (E): HA 3.875 3.875 4.257 -0.382 RESID 107 (E): C 178.540 178.540 176.932 1.608 RESID 107 (E): CA 59.159 59.159 57.771 1.388 RESID 107 (E): CB 28.879 28.879 29.064 -0.184 RESID 107 (E): H 8.510 8.510 8.566 -0.056 RESID 108 (N): N 114.920 114.920 116.167 -1.247 RESID 108 (N): HA 4.395 4.395 4.549 -0.154 RESID 108 (N): C 177.350 177.350 177.012 0.338 RESID 108 (N): CA 56.503 56.503 54.185 2.318 RESID 108 (N): CB 40.035 40.035 39.390 0.645 RESID 108 (N): H 7.370 7.370 7.907 -0.537 RESID 109 (L): N 119.790 119.790 121.226 -1.436 RESID 109 (L): HA 3.832 3.832 4.073 -0.241 RESID 109 (L): C 176.640 176.640 179.581 -2.941 RESID 109 (L): CA 58.380 58.380 58.352 0.028 RESID 109 (L): CB 41.816 41.816 41.594 0.222 RESID 109 (L): H 8.810 8.810 8.142 0.668 RESID 110 (E): N 114.190 114.190 117.910 -3.720 RESID 110 (E): HA 2.753 2.753 4.389 -1.636 RESID 110 (E): C 177.170 177.170 177.067 0.103 RESID 110 (E): CA 58.610 58.610 58.845 -0.235 RESID 110 (E): CB 28.879 28.879 29.121 -0.242 RESID 110 (E): H 7.260 7.260 7.788 -0.528 RESID 111 (K): N 114.020 114.020 116.450 -2.430 RESID 111 (K): HA 4.369 4.369 4.405 -0.036 RESID 111 (K): C 176.160 176.160 175.637 0.523 RESID 111 (K): CA 55.440 55.440 56.263 -0.823 RESID 111 (K): CB 33.838 33.838 33.471 0.367 RESID 111 (K): H 6.950 6.950 7.646 -0.696 RESID 112 (D): N 123.600 123.600 121.302 2.298 RESID 112 (D): HA 4.424 4.424 4.221 0.203 RESID 112 (D): C 173.950 173.950 174.944 -0.994 RESID 112 (D): CA 52.800 52.800 52.330 0.470 RESID 112 (D): CB 40.035 40.035 40.736 -0.701 RESID 112 (D): H 7.850 7.850 7.852 -0.002 RESID 113 (A): N 126.190 126.190 124.931 1.259 RESID 113 (A): HA 4.013 4.013 4.049 -0.036 RESID 113 (A): C 180.040 180.040 178.549 1.491 RESID 113 (A): CA 54.909 54.909 54.525 0.384 RESID 113 (A): CB 18.769 18.769 18.963 -0.194 RESID 113 (A): H 7.930 7.930 7.895 0.035 RESID 114 (F): N 117.990 117.990 117.449 0.541 RESID 114 (F): HA 4.206 4.206 4.292 -0.086 RESID 114 (F): C 177.330 177.330 177.051 0.279 RESID 114 (F): CA 61.230 61.230 59.695 1.535 RESID 114 (F): CB 38.972 38.972 38.035 0.937 RESID 114 (F): H 8.270 8.270 7.366 0.904 RESID 115 (L): N 120.710 120.710 118.254 2.456 RESID 115 (L): HA 3.932 3.932 3.949 -0.017 RESID 115 (L): C 179.100 179.100 177.111 1.989 RESID 115 (L): CA 57.370 57.370 55.382 1.988 RESID 115 (L): CB 41.816 41.816 42.645 -0.829 RESID 115 (L): H 7.910 7.910 7.567 0.343 RESID 116 (L): N 119.340 119.340 118.755 0.585 RESID 116 (L): HA 3.886 3.886 4.251 -0.365 RESID 116 (L): C 178.210 178.210 178.680 -0.470 RESID 116 (L): CA 58.120 58.120 56.671 1.449 RESID 116 (L): CB 40.930 40.930 42.035 -1.105 RESID 116 (L): H 8.560 8.560 7.319 1.241 RESID 117 (K): N 116.530 116.530 120.047 -3.517 RESID 117 (K): HA 3.849 3.849 3.910 -0.061 RESID 117 (K): C 179.500 179.500 179.013 0.487 RESID 117 (K): CA 59.620 59.620 59.456 0.164 RESID 117 (K): CB 31.474 31.474 32.006 -0.532 RESID 117 (K): H 7.700 7.700 8.592 -0.892 RESID 118 (H): N 117.150 117.150 117.855 -0.705 RESID 118 (H): HA 3.943 3.943 4.310 -0.367 RESID 118 (H): CA 61.283 61.283 58.977 2.306 RESID 118 (H): CB 30.473 30.473 29.830 0.643 RESID 118 (H): H 7.120 7.120 8.125 -1.005 RESID 119 (V): N 120.888 120.888 115.526 5.362 RESID 119 (V): HA 3.888 3.888 4.014 -0.126 RESID 119 (V): CA 61.451 61.451 65.378 -3.927 RESID 119 (V): CB 32.065 32.065 31.797 0.268 RESID 119 (V): H 8.005 8.005 8.504 -0.499 RESID 124 (L): N 118.519 118.519 120.347 -1.828 RESID 124 (L): HA 3.095 3.095 4.238 -1.143 RESID 124 (L): CA 54.065 54.065 56.148 -2.083 RESID 124 (L): CB 42.407 42.407 42.385 0.022 RESID 124 (L): H 7.413 7.413 7.916 -0.503 RESID 125 (G): N 108.897 108.897 102.107 6.790 RESID 125 (G): CA 45.953 45.953 44.972 0.981 RESID 125 (G): H 8.100 8.100 8.605 -0.505 RESID 126 (Y): HA 4.464 4.464 4.763 -0.299 RESID 126 (Y): C 176.920 176.920 175.058 1.862 RESID 126 (Y): CA 56.428 56.428 56.756 -0.328 RESID 127 (V): N 120.600 120.600 120.136 0.464 RESID 127 (V): HA 4.188 4.188 4.283 -0.095 RESID 127 (V): CA 60.810 60.810 62.446 -1.636 RESID 127 (V): CB 35.611 35.611 32.131 3.480 RESID 127 (V): H 9.640 9.640 8.831 0.809 RESID 128 (S): N 119.600 119.600 121.689 -2.089 RESID 128 (S): HA 4.429 4.429 4.549 -0.120 RESID 128 (S): C 175.780 175.780 175.842 -0.062 RESID 128 (S): CA 58.180 58.180 57.922 0.258 RESID 128 (S): CB 63.260 63.260 63.949 -0.689 RESID 128 (S): H 8.630 8.630 8.246 0.384 RESID 129 (V): N 129.140 129.140 129.130 0.010 RESID 129 (V): HA 3.586 3.586 3.583 0.003 RESID 129 (V): CA 66.390 66.390 66.264 0.126 RESID 129 (V): CB 31.770 31.770 31.799 -0.029 RESID 129 (V): H 8.800 8.800 8.989 -0.189 RESID 130 (K): C 178.830 178.830 178.313 0.517 RESID 131 (L): N 122.480 122.480 116.688 5.792 RESID 131 (L): HA 3.959 3.959 4.147 -0.188 RESID 131 (L): C 180.140 180.140 178.164 1.976 RESID 131 (L): CA 58.060 58.060 57.452 0.608 RESID 131 (L): CB 41.520 41.520 41.580 -0.060 RESID 131 (L): H 7.470 7.470 7.426 0.044 RESID 132 (L): N 118.680 118.680 119.943 -1.263 RESID 132 (L): HA 3.954 3.954 3.988 -0.034 RESID 132 (L): C 177.580 177.580 179.385 -1.805 RESID 132 (L): CA 58.096 58.096 57.771 0.325 RESID 132 (L): CB 41.628 41.628 41.298 0.330 RESID 132 (L): H 7.470 7.470 7.494 -0.024 RESID 133 (T): N 112.120 112.120 111.036 1.084 RESID 133 (T): HA 3.938 3.938 3.973 -0.035 RESID 133 (T): C 172.470 172.470 174.844 -2.374 RESID 133 (T): CA 65.560 65.560 65.516 0.044 RESID 133 (T): CB 69.490 69.490 68.846 0.644 RESID 133 (T): H 7.520 7.520 7.900 -0.380 RESID 134 (S): N 113.230 113.230 113.932 -0.702 RESID 134 (S): HA 4.401 4.401 3.870 0.531 RESID 134 (S): C 174.450 174.450 173.230 1.220 RESID 134 (S): CA 58.730 58.730 56.234 2.496 RESID 134 (S): CB 64.471 64.471 63.075 1.396 RESID 134 (S): H 7.370 7.370 7.226 0.144 RESID 135 (F): N 124.420 124.420 123.978 0.442 RESID 135 (F): HA 4.604 4.604 4.429 0.175 RESID 135 (F): CA 56.280 56.280 54.893 1.387 RESID 135 (F): CB 37.910 37.910 39.677 -1.767 RESID 135 (F): H 7.550 7.550 7.422 0.128 RESID 136 (K): HA 3.720 3.720 3.547 0.173 RESID 136 (K): C 178.200 178.200 178.066 0.134 RESID 136 (K): CA 57.315 57.315 60.115 -2.800 RESID 136 (K): CB 32.656 32.656 32.083 0.573 RESID 137 (K): N 113.900 113.900 115.274 -1.374 RESID 137 (K): HA 4.091 4.091 3.747 0.344 RESID 137 (K): C 178.280 178.280 177.278 1.002 RESID 137 (K): CA 58.790 58.790 57.661 1.129 RESID 137 (K): CB 31.770 31.770 31.228 0.542 RESID 137 (K): H 7.990 7.990 6.881 1.109 RESID 138 (V): N 118.460 118.460 118.223 0.237 RESID 138 (V): HA 3.740 3.740 3.764 -0.024 RESID 138 (V): C 177.590 177.590 177.718 -0.128 RESID 138 (V): CA 66.010 66.010 65.090 0.920 RESID 138 (V): CB 31.179 31.179 32.219 -1.040 RESID 138 (V): H 7.840 7.840 7.117 0.723 RESID 139 (K): N 119.470 119.470 119.932 -0.462 RESID 139 (K): HA 4.662 4.662 4.272 0.390 RESID 139 (K): C 177.520 177.520 178.859 -1.339 RESID 139 (K): CA 58.270 58.270 59.079 -0.809 RESID 139 (K): CB 30.588 30.588 31.834 -1.246 RESID 139 (K): H 7.800 7.800 8.244 -0.444 RESID 140 (H): N 114.770 114.770 117.612 -2.842 RESID 140 (H): HA 4.396 4.396 4.303 0.093 RESID 140 (H): C 176.060 176.060 176.369 -0.309 RESID 140 (H): CA 57.034 57.034 57.372 -0.338 RESID 140 (H): CB 30.473 30.473 29.832 0.641 RESID 140 (H): H 7.220 7.220 7.680 -0.460 RESID 141 (L): N 119.310 119.310 118.009 1.301 RESID 141 (L): HA 4.237 4.237 4.199 0.038 RESID 141 (L): CA 55.790 55.790 56.624 -0.834 RESID 141 (L): CB 42.998 42.998 43.002 -0.004 RESID 141 (L): H 7.990 7.990 7.987 0.003 RESID 142 (T): N 113.150 113.150 108.101 5.049 RESID 142 (T): HA 4.414 4.414 4.524 -0.110 RESID 142 (T): C 169.770 169.770 173.173 -3.403 RESID 142 (T): CA 61.770 61.770 61.419 0.351 RESID 142 (T): CB 69.040 69.040 70.311 -1.272 RESID 142 (T): H 8.280 8.280 7.644 0.636 RESID 143 (R): N 120.030 120.030 120.989 -0.959 RESID 143 (R): HA 4.627 4.627 3.569 1.058 RESID 143 (R): C 176.220 176.220 175.216 1.004 RESID 143 (R): CA 54.480 54.480 56.133 -1.653 RESID 143 (R): CB 30.588 30.588 30.165 0.423 RESID 143 (R): H 8.210 8.210 8.422 -0.212 RESID 144 (D): N 123.740 123.740 120.862 2.878 RESID 144 (D): HA 4.870 4.870 4.564 0.306 RESID 144 (D): C 176.740 176.740 176.500 0.240 RESID 144 (D): CA 52.680 52.680 52.998 -0.318 RESID 144 (D): CB 43.589 43.589 39.333 4.256 RESID 144 (D): H 8.510 8.510 8.139 0.371 RESID 145 (W): N 127.670 127.670 120.592 7.078 RESID 145 (W): HA 4.524 4.524 4.547 -0.023 RESID 145 (W): C 176.500 176.500 178.026 -1.526 RESID 145 (W): CA 56.133 56.133 57.876 -1.743 RESID 145 (W): CB 27.633 27.633 28.272 -0.639 RESID 145 (W): H 8.880 8.880 7.273 1.607 RESID 146 (R): N 121.190 121.190 117.183 4.007 RESID 146 (R): HA 4.724 4.724 3.689 1.035 RESID 146 (R): C 180.660 180.660 176.967 3.693 RESID 146 (R): CA 58.630 58.630 58.837 -0.207 RESID 146 (R): CB 27.929 27.929 28.148 -0.219 RESID 146 (R): H 7.640 7.640 8.063 -0.423 RESID 147 (T): N 120.360 120.360 109.781 10.579 RESID 147 (T): HA 4.694 4.694 4.540 0.154 RESID 147 (T): C 175.110 175.110 176.323 -1.213 RESID 147 (T): CA 67.658 67.658 65.939 1.719 RESID 147 (T): CB 70.314 70.314 68.435 1.879 RESID 147 (T): H 7.790 7.790 7.945 -0.155 RESID 148 (T): N 118.990 118.990 118.255 0.735 RESID 148 (T): HA 4.175 4.175 4.068 0.107 RESID 148 (T): C 175.730 175.730 175.934 -0.204 RESID 148 (T): CA 66.910 66.910 67.353 -0.443 RESID 148 (T): CB 68.474 68.474 68.584 -0.110 RESID 148 (T): H 7.520 7.520 7.716 -0.196 RESID 149 (A): N 120.840 120.840 124.637 -3.797 RESID 149 (A): HA 3.836 3.836 4.149 -0.313 RESID 149 (A): C 178.510 178.510 179.232 -0.722 RESID 149 (A): CA 55.971 55.971 54.919 1.052 RESID 149 (A): CB 18.474 18.474 18.417 0.057 RESID 149 (A): H 8.750 8.750 7.332 1.418 RESID 150 (H): N 115.430 115.430 118.195 -2.765 RESID 150 (H): HA 3.972 3.972 4.304 -0.332 RESID 150 (H): C 177.730 177.730 177.814 -0.084 RESID 150 (H): CA 60.221 60.221 59.690 0.531 RESID 150 (H): CB 31.535 31.535 30.707 0.828 RESID 150 (H): H 7.800 7.800 7.871 -0.071 RESID 151 (A): N 117.280 117.280 121.955 -4.675 RESID 151 (A): HA 4.148 4.148 4.379 -0.231 RESID 151 (A): C 178.660 178.660 180.306 -1.646 RESID 151 (A): CA 54.990 54.990 55.332 -0.342 RESID 151 (A): CB 19.849 19.849 18.452 1.397 RESID 151 (A): H 8.160 8.160 8.891 -0.731 RESID 152 (L): N 112.510 112.510 119.282 -6.772 RESID 152 (L): HA 3.840 3.840 4.076 -0.236 RESID 152 (L): C 178.260 178.260 179.129 -0.869 RESID 152 (L): CA 56.750 56.750 57.337 -0.588 RESID 152 (L): CB 41.225 41.225 41.282 -0.057 RESID 152 (L): H 7.830 7.830 7.754 0.076 RESID 153 (K): N 120.530 120.530 117.939 2.591 RESID 153 (K): HA 3.715 3.715 3.824 -0.109 RESID 153 (K): C 177.240 177.240 177.450 -0.210 RESID 153 (K): CA 59.120 59.120 58.755 0.365 RESID 153 (K): CB 31.179 31.179 31.950 -0.771 RESID 153 (K): H 7.500 7.500 7.498 0.002 RESID 154 (Y): N 115.650 115.650 115.428 0.222 RESID 154 (Y): HA 4.223 4.223 4.707 -0.484 RESID 154 (Y): C 176.010 176.010 174.411 1.599 RESID 154 (Y): CA 58.096 58.096 56.646 1.450 RESID 154 (Y): CB 36.848 36.848 38.200 -1.352 RESID 154 (Y): H 8.020 8.020 7.379 0.641 RESID 155 (S): N 113.770 113.770 116.057 -2.287 RESID 155 (S): HA 4.515 4.515 4.779 -0.264 RESID 155 (S): C 175.610 175.610 174.159 1.451 RESID 155 (S): CA 57.450 57.450 57.629 -0.179 RESID 155 (S): CB 64.370 64.370 64.399 -0.029 RESID 155 (S): H 7.110 7.110 8.433 -1.323 RESID 156 (V): N 121.740 121.740 125.415 -3.675 RESID 156 (V): HA 4.447 4.447 4.013 0.434 RESID 156 (V): C 177.090 177.090 175.983 1.107 RESID 156 (V): CA 57.340 57.340 62.370 -5.030 RESID 156 (V): CB 31.770 31.770 32.011 -0.241 RESID 156 (V): H 9.150 9.150 8.849 0.301 RESID 157 (V): N 117.050 117.050 117.988 -0.938 RESID 157 (V): HA 4.173 4.173 3.867 0.306 RESID 157 (V): C 174.660 174.660 175.396 -0.736 RESID 157 (V): CA 62.346 62.346 64.056 -1.710 RESID 157 (V): CB 33.129 33.129 31.576 1.553 RESID 157 (V): H 7.500 7.500 7.936 -0.436 RESID 158 (L): N 120.750 120.750 117.320 3.430 RESID 158 (L): HA 4.979 4.979 4.757 0.222 RESID 158 (L): C 175.570 175.570 175.962 -0.392 RESID 158 (L): CA 52.550 52.550 52.802 -0.252 RESID 158 (L): CB 42.691 42.691 43.465 -0.774 RESID 158 (L): H 7.570 7.570 7.313 0.257 RESID 159 (E): N 119.030 119.030 121.783 -2.753 RESID 159 (E): HA 4.644 4.644 4.491 0.153 RESID 159 (E): CA 53.846 53.846 54.876 -1.030 RESID 159 (E): CB 33.838 33.838 29.939 3.900 RESID 159 (E): H 8.990 8.990 8.272 0.718 RESID 160 (L): N 125.630 125.630 126.676 -1.046 RESID 160 (L): HA 5.129 5.129 4.760 0.369 RESID 160 (L): C 178.400 178.400 176.928 1.472 RESID 160 (L): CA 53.846 53.846 53.953 -0.107 RESID 160 (L): CB 45.362 45.362 43.477 1.885 RESID 160 (L): H 8.510 8.510 8.306 0.204 RESID 161 (N): N 120.300 120.300 120.913 -0.613 RESID 161 (N): HA 4.538 4.538 4.689 -0.151 RESID 161 (N): C 176.730 176.730 176.302 0.428 RESID 161 (N): CA 51.722 51.722 53.469 -1.747 RESID 161 (N): CB 37.088 37.088 41.122 -4.034 RESID 161 (N): H 8.410 8.410 8.486 -0.076 RESID 162 (E): N 117.630 117.630 122.790 -5.160 RESID 162 (E): HA 3.939 3.939 4.037 -0.098 RESID 162 (E): C 176.930 176.930 177.013 -0.083 RESID 162 (E): CA 60.290 60.290 59.548 0.742 RESID 162 (E): CB 29.111 29.111 29.553 -0.442 RESID 162 (E): H 8.790 8.790 8.744 0.046 RESID 163 (D): N 114.240 114.240 116.560 -2.320 RESID 163 (D): HA 4.424 4.424 4.591 -0.167 RESID 163 (D): C 175.510 175.510 175.128 0.382 RESID 163 (D): CA 52.253 52.253 53.448 -1.195 RESID 163 (D): CB 40.043 40.043 40.140 -0.097 RESID 163 (D): H 7.100 7.100 7.854 -0.754 RESID 164 (H): N 111.800 111.800 114.965 -3.165 RESID 164 (H): HA 4.072 4.072 4.212 -0.140 RESID 164 (H): C 172.300 172.300 174.592 -2.292 RESID 164 (H): CA 56.503 56.503 56.775 -0.272 RESID 164 (H): CB 27.286 27.286 27.252 0.034 RESID 164 (H): H 7.590 7.590 8.308 -0.718 RESID 165 (R): N 112.090 112.090 112.639 -0.549 RESID 165 (R): HA 4.283 4.283 4.349 -0.066 RESID 165 (R): C 176.390 176.390 176.037 0.353 RESID 165 (R): CA 57.010 57.010 57.198 -0.188 RESID 165 (R): CB 31.474 31.474 31.135 0.339 RESID 165 (R): H 8.140 8.140 7.815 0.325 RESID 166 (K): N 119.650 119.650 117.476 2.174 RESID 166 (K): HA 5.097 5.097 5.281 -0.184 RESID 166 (K): C 172.600 172.600 175.387 -2.787 RESID 166 (K): CA 54.460 54.460 54.961 -0.501 RESID 166 (K): CB 37.088 37.088 37.218 -0.130 RESID 166 (K): H 8.260 8.260 7.536 0.724 RESID 167 (V): N 118.850 118.850 121.544 -2.694 RESID 167 (V): HA 5.393 5.393 4.647 0.746 RESID 167 (V): C 171.490 171.490 174.020 -2.530 RESID 167 (V): CA 58.470 58.470 61.640 -3.170 RESID 167 (V): CB 35.785 35.785 34.230 1.555 RESID 167 (V): H 9.300 9.300 9.020 0.280 RESID 168 (R): N 123.130 123.130 126.801 -3.671 RESID 168 (R): HA 4.922 4.922 4.783 0.139 RESID 168 (R): C 174.150 174.150 174.367 -0.217 RESID 168 (R): CA 52.910 52.910 53.950 -1.040 RESID 168 (R): CB 34.134 34.134 33.913 0.221 RESID 168 (R): H 8.800 8.800 9.063 -0.263 RESID 169 (R): N 121.510 121.510 121.790 -0.280 RESID 169 (R): HA 4.429 4.429 4.331 0.098 RESID 169 (R): C 177.450 177.450 175.871 1.579 RESID 169 (R): CA 55.750 55.750 54.650 1.100 RESID 169 (R): CB 31.770 31.770 29.925 1.845 RESID 169 (R): H 9.140 9.140 8.672 0.468 RESID 170 (T): N 115.680 115.680 117.631 -1.951 RESID 170 (T): HA 3.886 3.886 4.183 -0.297 RESID 170 (T): CA 64.300 64.300 63.540 0.760 RESID 170 (T): CB 68.590 68.590 69.126 -0.537 RESID 170 (T): H 8.090 8.090 8.291 -0.201 RESID 171 (T): N 115.790 115.790 115.594 0.196 RESID 171 (T): HA 4.412 4.412 4.468 -0.056 RESID 171 (T): CA 58.920 58.920 59.437 -0.517 RESID 171 (T): CB 68.720 68.720 69.066 -0.346 RESID 171 (T): H 7.640 7.640 7.311 0.329 RESID 172 (P): HA 4.217 4.217 4.222 -0.005 RESID 172 (P): CA 59.974 59.974 62.338 -2.364 RESID 172 (P): CB 32.065 32.065 32.259 -0.194 RESID 173 (V): N 126.160 126.160 119.898 6.262 RESID 173 (V): HA 4.241 4.241 4.507 -0.266 RESID 173 (V): CA 60.060 60.060 58.089 1.971 RESID 173 (V): CB 32.065 32.065 31.562 0.503 RESID 173 (V): H 8.650 8.650 8.210 0.440 RESID 174 (P): HA 4.122 4.122 4.248 -0.126 RESID 174 (P): CA 59.383 59.383 63.261 -3.878 RESID 174 (P): CB 31.770 31.770 31.788 -0.018 RESID 175 (L): N 117.660 117.660 116.698 0.962 RESID 175 (L): HA 3.964 3.964 4.574 -0.610 RESID 175 (L): C 177.820 177.820 176.139 1.681 RESID 175 (L): CA 54.930 54.930 54.921 0.009 RESID 175 (L): CB 41.520 41.520 42.632 -1.112 RESID 175 (L): H 7.690 7.690 7.843 -0.153 RESID 176 (F): N 126.420 126.420 114.351 12.069 RESID 176 (F): HA 4.830 4.830 5.025 -0.195 RESID 176 (F): CA 56.870 56.870 54.359 2.511 RESID 176 (F): CB 38.270 38.270 38.469 -0.199 RESID 176 (F): H 9.010 9.010 7.013 1.997 RESID 177 (P): HA 4.278 4.278 4.336 -0.058 RESID 177 (P): C 177.740 177.740 177.029 0.711 RESID 177 (P): CA 65.002 65.002 64.355 0.647 RESID 177 (P): CB 32.067 32.067 32.138 -0.071 RESID 178 (N): N 114.410 114.410 115.124 -0.714 RESID 178 (N): HA 4.582 4.582 4.696 -0.114 RESID 178 (N): C 175.590 175.590 176.485 -0.895 RESID 178 (N): CA 53.315 53.315 53.639 -0.324 RESID 178 (N): CB 37.384 37.384 38.692 -1.308 RESID 178 (N): H 8.650 8.650 8.145 0.505 RESID 179 (E): N 129.180 129.180 119.261 9.919 RESID 179 (E): HA 4.144 4.144 4.287 -0.143 RESID 179 (E): CA 57.565 57.565 56.687 0.878 RESID 179 (E): CB 30.883 30.883 29.887 0.996 RESID 179 (E): H 7.820 7.820 8.415 -0.595 RESID 180 (N): N 119.300 119.300 119.338 -0.038 RESID 180 (N): HA 4.670 4.670 4.933 -0.263 RESID 180 (N): C 174.630 174.630 175.024 -0.394 RESID 180 (N): CA 52.890 52.890 53.946 -1.056 RESID 180 (N): CB 38.861 38.861 38.781 0.080 RESID 180 (N): H 8.330 8.330 7.921 0.409 RESID 181 (L): N 123.830 123.830 128.123 -4.293 RESID 181 (L): HA 4.547 4.547 4.954 -0.407 RESID 181 (L): CA 52.980 52.980 52.115 0.865 RESID 181 (L): CB 41.520 41.520 42.004 -0.484 RESID 181 (L): H 8.140 8.140 8.472 -0.332 RESID 182 (P): C 176.300 176.300 177.416 -1.116 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 6.965 ----- RESID 73 (G): 2.007 ----- 1.029 1.075 ----- 0.382 RESID 74 (G): 0.841 ----- -0.479 -1.295 ----- -0.420 RESID 75 (E): 0.734 -0.119 0.189 0.525 -0.459 0.088 RESID 76 (N): 1.401 -0.174 2.149 0.300 -1.549 0.651 RESID 77 (E): -0.544 -0.422 0.544 1.497 -1.058 -0.286 RESID 78 (R): 2.132 0.281 1.184 -1.281 1.659 -0.581 RESID 79 (E): 5.669 -0.097 1.473 -0.407 -0.132 0.226 RESID 80 (D): 2.134 -0.156 0.372 -0.563 -1.260 0.163 RESID 81 (L): -1.402 0.047 ----- 0.084 1.907 -0.109 RESID 82 (E): -3.563 -0.162 ----- 2.328 -0.837 -0.052 RESID 84 (E): 0.853 -0.398 -0.442 0.199 ----- -0.079 RESID 85 (W): 1.475 -0.366 -1.194 2.233 -1.156 -0.037 RESID 86 (K): -1.737 0.099 ----- -2.154 0.945 -1.070 RESID 87 (P): ----- -0.745 ----- 3.163 -1.424 ----- RESID 88 (P): ----- -0.855 -0.851 2.849 -1.083 ----- RESID 89 (D): -2.183 -0.359 -1.242 -0.603 -1.631 -0.630 RESID 90 (E): -4.018 -0.158 0.916 0.776 0.247 -0.328 RESID 91 (E): -0.672 -0.089 -0.350 0.025 -0.248 -0.425 RESID 92 (L): 2.485 -0.117 0.292 0.686 -0.685 0.202 RESID 93 (I): -2.734 -0.248 0.370 1.135 0.232 0.719 RESID 94 (K): -1.528 -0.286 -0.592 0.314 -1.082 -0.926 RESID 95 (K): -3.302 0.025 1.461 0.230 0.863 0.251 RESID 96 (L): 0.151 -0.063 -0.641 0.327 1.118 0.421 RESID 97 (V): 0.988 -0.445 1.177 1.864 -0.203 0.525 RESID 98 (D): -0.939 -0.122 1.008 -0.146 -0.575 0.606 RESID 99 (Q): -0.805 -0.132 -0.540 -1.029 0.698 -0.377 RESID 100 (I): -1.808 -0.052 0.485 1.267 0.071 0.922 RESID 101 (E): 0.331 -0.174 2.495 1.813 -1.432 1.170 RESID 102 (F): 0.747 -0.176 1.583 2.202 -2.654 0.095 RESID 103 (Y): -2.525 0.114 0.258 -1.364 -1.616 -0.961 RESID 104 (F): -2.777 0.767 -1.220 1.038 2.027 -0.209 RESID 105 (S): 1.280 0.062 0.104 0.195 0.253 0.516 RESID 106 (D): 0.163 0.179 0.503 1.091 -0.615 0.570 RESID 107 (E): 1.024 -0.382 1.608 1.388 -0.184 -0.056 RESID 108 (N): -1.247 -0.154 0.338 2.318 0.645 -0.537 RESID 109 (L): -1.436 -0.241 -2.941 0.028 0.222 0.668 RESID 110 (E): -3.720 -1.636 0.103 -0.235 -0.242 -0.528 RESID 111 (K): -2.430 -0.036 0.523 -0.823 0.367 -0.696 RESID 112 (D): 2.298 0.203 -0.994 0.470 -0.701 -0.002 RESID 113 (A): 1.259 -0.036 1.491 0.384 -0.194 0.035 RESID 114 (F): 0.541 -0.086 0.279 1.535 0.937 0.904 RESID 115 (L): 2.456 -0.017 1.989 1.988 -0.829 0.343 RESID 116 (L): 0.585 -0.365 -0.470 1.449 -1.105 1.241 RESID 117 (K): -3.517 -0.061 0.487 0.164 -0.532 -0.892 RESID 118 (H): -0.705 -0.367 ----- 2.306 0.643 -1.005 RESID 119 (V): 5.362 -0.126 ----- -3.927 0.268 -0.499 RESID 124 (L): -1.828 -1.143 ----- -2.083 0.022 -0.503 RESID 125 (G): 6.790 ----- ----- 0.981 ----- -0.505 RESID 126 (Y): ----- -0.299 1.862 -0.328 ----- ----- RESID 127 (V): 0.464 -0.095 ----- -1.636 3.480 0.809 RESID 128 (S): -2.089 -0.120 -0.062 0.258 -0.689 0.384 RESID 129 (V): 0.010 0.003 ----- 0.126 -0.029 -0.189 RESID 130 (K): ----- ----- 0.517 ----- ----- ----- RESID 131 (L): 5.792 -0.188 1.976 0.608 -0.060 0.044 RESID 132 (L): -1.263 -0.034 -1.805 0.325 0.330 -0.024 RESID 133 (T): 1.084 -0.035 -2.374 0.044 0.644 -0.380 RESID 134 (S): -0.702 0.531 1.220 2.496 1.396 0.144 RESID 135 (F): 0.442 0.175 ----- 1.387 -1.767 0.128 RESID 136 (K): ----- 0.173 0.134 -2.800 0.573 ----- RESID 137 (K): -1.374 0.344 1.002 1.129 0.542 1.109 RESID 138 (V): 0.237 -0.024 -0.128 0.920 -1.040 0.723 RESID 139 (K): -0.462 0.390 -1.339 -0.809 -1.246 -0.444 RESID 140 (H): -2.842 0.093 -0.309 -0.338 0.641 -0.460 RESID 141 (L): 1.301 0.038 ----- -0.834 -0.004 0.003 RESID 142 (T): 5.049 -0.110 -3.403 0.351 -1.272 0.636 RESID 143 (R): -0.959 1.058 1.004 -1.653 0.423 -0.212 RESID 144 (D): 2.878 0.306 0.240 -0.318 4.256 0.371 RESID 145 (W): 7.078 -0.023 -1.526 -1.743 -0.639 1.607 RESID 146 (R): 4.007 1.035 3.693 -0.207 -0.219 -0.423 RESID 147 (T): 10.579 0.154 -1.213 1.719 1.879 -0.155 RESID 148 (T): 0.735 0.107 -0.204 -0.443 -0.110 -0.196 RESID 149 (A): -3.797 -0.313 -0.722 1.052 0.057 1.418 RESID 150 (H): -2.765 -0.332 -0.084 0.531 0.828 -0.071 RESID 151 (A): -4.675 -0.231 -1.646 -0.342 1.397 -0.731 RESID 152 (L): -6.772 -0.236 -0.869 -0.588 -0.057 0.076 RESID 153 (K): 2.591 -0.109 -0.210 0.365 -0.771 0.002 RESID 154 (Y): 0.222 -0.484 1.599 1.450 -1.352 0.641 RESID 155 (S): -2.287 -0.264 1.451 -0.179 -0.029 -1.323 RESID 156 (V): -3.675 0.434 1.107 -5.030 -0.241 0.301 RESID 157 (V): -0.938 0.306 -0.736 -1.710 1.553 -0.436 RESID 158 (L): 3.430 0.222 -0.392 -0.252 -0.774 0.257 RESID 159 (E): -2.753 0.153 ----- -1.030 3.900 0.718 RESID 160 (L): -1.046 0.369 1.472 -0.107 1.885 0.204 RESID 161 (N): -0.613 -0.151 0.428 -1.747 -4.034 -0.076 RESID 162 (E): -5.160 -0.098 -0.083 0.742 -0.442 0.046 RESID 163 (D): -2.320 -0.167 0.382 -1.195 -0.097 -0.754 RESID 164 (H): -3.165 -0.140 -2.292 -0.272 0.034 -0.718 RESID 165 (R): -0.549 -0.066 0.353 -0.188 0.339 0.325 RESID 166 (K): 2.174 -0.184 -2.787 -0.501 -0.130 0.724 RESID 167 (V): -2.694 0.746 -2.530 -3.170 1.555 0.280 RESID 168 (R): -3.671 0.139 -0.217 -1.040 0.221 -0.263 RESID 169 (R): -0.280 0.098 1.579 1.100 1.845 0.468 RESID 170 (T): -1.951 -0.297 ----- 0.760 -0.537 -0.201 RESID 171 (T): 0.196 -0.056 ----- -0.517 -0.346 0.329 RESID 172 (P): ----- -0.005 ----- -2.364 -0.194 ----- RESID 173 (V): 6.262 -0.266 ----- 1.971 0.503 0.440 RESID 174 (P): ----- -0.126 ----- -3.878 -0.018 ----- RESID 175 (L): 0.962 -0.610 1.681 0.009 -1.112 -0.153 RESID 176 (F): 12.069 -0.195 ----- 2.511 -0.199 1.997 RESID 177 (P): ----- -0.058 0.711 0.647 -0.071 ----- RESID 178 (N): -0.714 -0.114 -0.895 -0.324 -1.308 0.505 RESID 179 (E): 9.919 -0.143 ----- 0.878 0.996 -0.595 RESID 180 (N): -0.038 -0.263 -0.394 -1.056 0.080 0.409 RESID 181 (L): -4.293 -0.407 ----- 0.865 -0.484 -0.332 RESID 182 (P): ----- ----- -1.116 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 96 Average Difference: -0.124 +/- 3.318 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 107 Average Difference: 0.090 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.303 ppm Count: 84 Average Difference: -0.090 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.499 ppm Count: 104 Average Difference: -0.127 +/- 1.501 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 100 Average Difference: -0.050 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 96 Average Difference: -0.062 +/- 0.607 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.933 -0.593 RESID 71 (A): CA 54.633 54.633 51.893 2.740 RESID 71 (A): CB 18.769 18.769 19.251 -0.482 RESID 72 (S): CB 71.097 71.097 64.870 6.227 RESID 73 (G): N 111.220 111.220 112.242 -1.022 RESID 73 (G): C 174.830 174.830 175.319 -0.489 RESID 73 (G): CA 45.362 45.362 45.498 -0.136 RESID 73 (G): H 8.490 8.490 8.727 -0.237 RESID 74 (G): N 108.920 108.920 108.406 0.514 RESID 74 (G): C 174.590 174.590 174.167 0.423 RESID 74 (G): CA 44.475 44.475 44.626 -0.151 RESID 74 (G): H 8.310 8.310 7.828 0.482 RESID 75 (E): N 120.660 120.660 118.685 1.975 RESID 75 (E): HA 4.199 4.199 4.283 -0.084 RESID 75 (E): C 176.640 176.640 177.246 -0.606 RESID 75 (E): CA 57.065 57.065 56.991 0.074 RESID 75 (E): CB 29.702 29.702 30.489 -0.787 RESID 75 (E): H 8.520 8.520 8.618 -0.098 RESID 76 (N): N 118.870 118.870 120.562 -1.692 RESID 76 (N): HA 4.611 4.611 4.672 -0.061 RESID 76 (N): C 175.310 175.310 174.741 0.569 RESID 76 (N): CA 53.315 53.315 53.609 -0.294 RESID 76 (N): CB 38.441 38.441 37.336 1.105 RESID 76 (N): H 8.510 8.510 8.444 0.066 RESID 77 (E): N 121.120 121.120 122.154 -1.034 RESID 77 (E): HA 4.217 4.217 4.477 -0.260 RESID 77 (E): C 176.880 176.880 174.750 2.130 RESID 77 (E): CA 56.920 56.920 56.367 0.553 RESID 77 (E): CB 29.997 29.997 32.236 -2.239 RESID 77 (E): H 8.310 8.310 8.221 0.089 RESID 78 (R): N 121.400 121.400 120.663 0.737 RESID 78 (R): HA 4.278 4.278 4.162 0.116 RESID 78 (R): C 176.390 176.390 174.984 1.406 RESID 78 (R): CA 56.220 56.220 57.420 -1.200 RESID 78 (R): CB 30.293 30.293 29.247 1.046 RESID 78 (R): H 8.290 8.290 8.718 -0.428 RESID 79 (E): N 122.330 122.330 118.643 3.687 RESID 79 (E): HA 4.234 4.234 4.289 -0.055 RESID 79 (E): C 177.750 177.750 175.889 1.861 RESID 79 (E): CA 56.590 56.590 56.983 -0.393 RESID 79 (E): CB 30.130 30.130 30.273 -0.143 RESID 79 (E): H 8.500 8.500 8.429 0.071 RESID 80 (D): N 121.420 121.420 117.757 3.663 RESID 80 (D): HA 4.558 4.558 4.589 -0.031 RESID 80 (D): C 176.220 176.220 177.835 -1.615 RESID 80 (D): CA 54.250 54.250 54.811 -0.561 RESID 80 (D): CB 40.930 40.930 40.474 0.456 RESID 80 (D): H 8.470 8.470 8.434 0.036 RESID 81 (L): N 122.090 122.090 121.090 1.000 RESID 81 (L): HA 4.279 4.279 4.087 0.192 RESID 81 (L): CA 55.120 55.120 56.269 -1.149 RESID 81 (L): CB 42.407 42.407 41.779 0.628 RESID 81 (L): H 8.130 8.130 8.084 0.046 RESID 82 (E): N 121.387 121.387 116.542 4.845 RESID 82 (E): HA 4.286 4.286 3.880 0.406 RESID 82 (E): CA 58.769 58.769 58.588 0.181 RESID 82 (E): CB 29.997 29.997 28.588 1.409 RESID 82 (E): H 8.395 8.395 8.515 -0.120 RESID 84 (E): N 122.202 122.202 124.917 -2.715 RESID 84 (E): HA 4.233 4.233 4.221 0.011 RESID 84 (E): C 174.970 174.970 175.840 -0.870 RESID 84 (E): CA 55.769 55.769 56.928 -1.159 RESID 84 (E): H 8.441 8.441 8.009 0.432 RESID 85 (W): N 125.675 125.675 127.200 -1.525 RESID 85 (W): HA 4.199 4.199 4.790 -0.591 RESID 85 (W): C 174.920 174.920 175.495 -0.575 RESID 85 (W): CA 59.159 59.159 55.194 3.965 RESID 85 (W): CB 28.879 28.879 31.397 -2.518 RESID 85 (W): H 8.384 8.384 8.270 0.114 RESID 86 (K): N 127.860 127.860 127.618 0.242 RESID 86 (K): HA 4.177 4.177 4.460 -0.283 RESID 86 (K): CA 52.090 52.090 54.657 -2.567 RESID 86 (K): CB 33.543 33.543 31.317 2.226 RESID 86 (K): H 7.190 7.190 8.314 -1.124 RESID 87 (P): HA 3.192 3.192 4.648 -1.456 RESID 87 (P): CA 64.610 64.610 61.189 3.421 RESID 87 (P): CB 29.702 29.702 31.355 -1.653 RESID 88 (P): HA 3.826 3.826 4.452 -0.626 RESID 88 (P): C 174.710 174.710 175.457 -0.747 RESID 88 (P): CA 64.906 64.906 62.223 2.683 RESID 88 (P): CB 32.065 32.065 32.496 -0.431 RESID 89 (D): N 117.210 117.210 117.965 -0.755 RESID 89 (D): HA 4.417 4.417 4.639 -0.222 RESID 89 (D): C 175.760 175.760 176.919 -1.159 RESID 89 (D): CA 52.784 52.784 52.759 0.025 RESID 89 (D): CB 41.628 41.628 41.760 -0.132 RESID 89 (D): H 7.890 7.890 8.303 -0.413 RESID 90 (E): N 117.530 117.530 121.179 -3.649 RESID 90 (E): HA 3.701 3.701 3.749 -0.049 RESID 90 (E): C 178.630 178.630 177.611 1.019 RESID 90 (E): CA 60.230 60.230 59.477 0.753 RESID 90 (E): CB 29.411 29.411 28.730 0.681 RESID 90 (E): H 8.560 8.560 8.856 -0.296 RESID 91 (E): N 119.410 119.410 120.116 -0.706 RESID 91 (E): HA 3.977 3.977 4.038 -0.061 RESID 91 (E): C 178.650 178.650 179.005 -0.355 RESID 91 (E): CA 59.159 59.159 59.101 0.058 RESID 91 (E): CB 28.847 28.847 29.001 -0.154 RESID 91 (E): H 8.210 8.210 8.577 -0.367 RESID 92 (L): N 122.690 122.690 119.934 2.756 RESID 92 (L): HA 4.141 4.141 4.246 -0.105 RESID 92 (L): C 178.980 178.980 178.820 0.160 RESID 92 (L): CA 57.565 57.565 56.647 0.918 RESID 92 (L): CB 40.930 40.930 41.574 -0.644 RESID 92 (L): H 7.900 7.900 7.950 -0.050 RESID 93 (I): N 118.640 118.640 121.360 -2.720 RESID 93 (I): HA 3.440 3.440 3.653 -0.213 RESID 93 (I): C 178.500 178.500 178.052 0.448 RESID 93 (I): CA 66.770 66.770 65.644 1.126 RESID 93 (I): CB 37.910 37.910 37.537 0.373 RESID 93 (I): H 8.390 8.390 7.606 0.784 RESID 94 (K): N 117.950 117.950 120.047 -2.097 RESID 94 (K): HA 3.841 3.841 3.967 -0.126 RESID 94 (K): C 178.660 178.660 178.929 -0.269 RESID 94 (K): CA 59.540 59.540 59.883 -0.343 RESID 94 (K): CB 30.980 30.980 32.191 -1.210 RESID 94 (K): H 7.560 7.560 8.492 -0.932 RESID 95 (K): N 116.640 116.640 119.973 -3.333 RESID 95 (K): HA 4.094 4.094 3.992 0.102 RESID 95 (K): C 180.510 180.510 178.967 1.543 RESID 95 (K): CA 59.750 59.750 59.577 0.173 RESID 95 (K): CB 33.247 33.247 32.459 0.788 RESID 95 (K): H 7.660 7.660 7.417 0.243 RESID 96 (L): N 120.810 120.810 120.552 0.258 RESID 96 (L): HA 3.914 3.914 4.007 -0.093 RESID 96 (L): C 178.490 178.490 179.282 -0.792 RESID 96 (L): CA 58.590 58.590 57.968 0.622 RESID 96 (L): CB 43.293 43.293 42.239 1.054 RESID 96 (L): H 8.510 8.510 7.787 0.723 RESID 97 (V): N 119.720 119.720 118.879 0.841 RESID 97 (V): HA 3.250 3.250 3.533 -0.283 RESID 97 (V): C 177.990 177.990 176.791 1.199 RESID 97 (V): CA 68.189 68.189 66.048 2.141 RESID 97 (V): CB 31.179 31.179 31.807 -0.628 RESID 97 (V): H 8.840 8.840 8.008 0.832 RESID 98 (D): N 117.970 117.970 118.715 -0.745 RESID 98 (D): HA 4.345 4.345 4.369 -0.024 RESID 98 (D): C 179.880 179.880 178.672 1.208 RESID 98 (D): CA 57.034 57.034 57.224 -0.190 RESID 98 (D): CB 40.035 40.035 40.876 -0.841 RESID 98 (D): H 8.420 8.420 7.834 0.586 RESID 99 (Q): N 118.030 118.030 118.384 -0.354 RESID 99 (Q): HA 4.045 4.045 4.155 -0.110 RESID 99 (Q): C 177.980 177.980 178.097 -0.117 RESID 99 (Q): CA 57.600 57.600 58.466 -0.866 RESID 99 (Q): CB 29.406 29.406 28.516 0.890 RESID 99 (Q): H 7.920 7.920 8.265 -0.345 RESID 100 (I): N 119.140 119.140 120.307 -1.167 RESID 100 (I): HA 4.069 4.069 2.180 1.889 RESID 100 (I): C 178.690 178.690 177.753 0.937 RESID 100 (I): CA 65.190 65.190 63.280 1.910 RESID 100 (I): CB 36.497 36.497 36.316 0.182 RESID 100 (I): H 8.660 8.660 7.029 1.631 RESID 101 (E): N 119.410 119.410 119.866 -0.456 RESID 101 (E): HA 3.856 3.856 4.079 -0.223 RESID 101 (E): C 180.210 180.210 179.421 0.789 RESID 101 (E): CA 61.400 61.400 59.765 1.635 RESID 101 (E): CB 28.224 28.224 29.462 -1.238 RESID 101 (E): H 9.220 9.220 7.804 1.415 RESID 102 (F): N 118.190 118.190 119.461 -1.271 RESID 102 (F): HA 4.247 4.247 4.446 -0.199 RESID 102 (F): C 179.540 179.540 178.236 1.304 RESID 102 (F): CA 62.346 62.346 60.684 1.662 RESID 102 (F): CB 37.379 37.379 40.316 -2.937 RESID 102 (F): H 7.720 7.720 7.584 0.136 RESID 103 (Y): N 120.220 120.220 119.133 1.087 RESID 103 (Y): HA 4.248 4.248 4.358 -0.110 RESID 103 (Y): C 176.620 176.620 175.666 0.954 RESID 103 (Y): CA 59.159 59.159 56.793 2.366 RESID 103 (Y): CB 36.316 36.316 36.772 -0.456 RESID 103 (Y): H 7.860 7.860 8.570 -0.710 RESID 104 (F): N 112.310 112.310 119.002 -6.692 RESID 104 (F): HA 4.257 4.257 4.556 -0.299 RESID 104 (F): C 173.850 173.850 175.289 -1.439 RESID 104 (F): CA 59.500 59.500 58.148 1.352 RESID 104 (F): CB 40.339 40.339 39.672 0.667 RESID 104 (F): H 7.530 7.530 8.631 -1.101 RESID 105 (S): N 117.570 117.570 117.098 0.472 RESID 105 (S): HA 4.299 4.299 4.326 -0.027 RESID 105 (S): C 174.770 174.770 174.616 0.154 RESID 105 (S): CA 58.720 58.720 59.656 -0.936 RESID 105 (S): CB 64.680 64.680 64.208 0.472 RESID 105 (S): H 7.700 7.700 7.356 0.344 RESID 106 (D): N 123.930 123.930 123.516 0.414 RESID 106 (D): HA 4.355 4.355 4.179 0.176 RESID 106 (D): C 178.370 178.370 177.820 0.550 RESID 106 (D): CA 58.530 58.530 57.549 0.981 RESID 106 (D): CB 39.504 39.504 40.314 -0.810 RESID 106 (D): H 9.350 9.350 8.803 0.547 RESID 107 (E): N 117.090 117.090 117.543 -0.453 RESID 107 (E): HA 3.875 3.875 4.336 -0.461 RESID 107 (E): C 178.540 178.540 177.853 0.687 RESID 107 (E): CA 59.159 59.159 58.051 1.108 RESID 107 (E): CB 28.879 28.879 29.099 -0.220 RESID 107 (E): H 8.510 8.510 8.648 -0.138 RESID 108 (N): N 114.920 114.920 116.979 -2.059 RESID 108 (N): HA 4.395 4.395 4.649 -0.254 RESID 108 (N): C 177.350 177.350 176.927 0.423 RESID 108 (N): CA 56.503 56.503 55.133 1.369 RESID 108 (N): CB 40.035 40.035 39.242 0.793 RESID 108 (N): H 7.370 7.370 8.015 -0.645 RESID 109 (L): N 119.790 119.790 121.063 -1.273 RESID 109 (L): HA 3.832 3.832 3.979 -0.147 RESID 109 (L): C 176.640 176.640 177.786 -1.146 RESID 109 (L): CA 58.380 58.380 58.197 0.183 RESID 109 (L): CB 41.816 41.816 41.812 0.004 RESID 109 (L): H 8.810 8.810 8.059 0.751 RESID 110 (E): N 114.190 114.190 115.967 -1.777 RESID 110 (E): HA 2.753 2.753 4.508 -1.755 RESID 110 (E): C 177.170 177.170 177.844 -0.674 RESID 110 (E): CA 58.610 58.610 58.705 -0.095 RESID 110 (E): CB 28.879 28.879 29.703 -0.824 RESID 110 (E): H 7.260 7.260 7.497 -0.237 RESID 111 (K): N 114.020 114.020 115.708 -1.688 RESID 111 (K): HA 4.369 4.369 4.512 -0.143 RESID 111 (K): C 176.160 176.160 175.688 0.472 RESID 111 (K): CA 55.440 55.440 56.295 -0.855 RESID 111 (K): CB 33.838 33.838 33.213 0.625 RESID 111 (K): H 6.950 6.950 7.795 -0.845 RESID 112 (D): N 123.600 123.600 120.606 2.994 RESID 112 (D): HA 4.424 4.424 4.334 0.090 RESID 112 (D): C 173.950 173.950 174.789 -0.839 RESID 112 (D): CA 52.800 52.800 51.854 0.946 RESID 112 (D): CB 40.035 40.035 40.102 -0.067 RESID 112 (D): H 7.850 7.850 7.720 0.130 RESID 113 (A): N 126.190 126.190 125.500 0.690 RESID 113 (A): HA 4.013 4.013 3.947 0.066 RESID 113 (A): C 180.040 180.040 178.303 1.737 RESID 113 (A): CA 54.909 54.909 54.462 0.447 RESID 113 (A): CB 18.769 18.769 19.004 -0.235 RESID 113 (A): H 7.930 7.930 7.643 0.287 RESID 114 (F): N 117.990 117.990 115.258 2.732 RESID 114 (F): HA 4.206 4.206 4.328 -0.122 RESID 114 (F): C 177.330 177.330 175.794 1.536 RESID 114 (F): CA 61.230 61.230 59.371 1.859 RESID 114 (F): CB 38.972 38.972 37.424 1.548 RESID 114 (F): H 8.270 8.270 7.634 0.636 RESID 115 (L): N 120.710 120.710 118.458 2.252 RESID 115 (L): HA 3.932 3.932 3.728 0.204 RESID 115 (L): C 179.100 179.100 177.694 1.406 RESID 115 (L): CA 57.370 57.370 56.615 0.754 RESID 115 (L): CB 41.816 41.816 42.545 -0.730 RESID 115 (L): H 7.910 7.910 6.936 0.974 RESID 116 (L): N 119.340 119.340 117.517 1.823 RESID 116 (L): HA 3.886 3.886 3.955 -0.069 RESID 116 (L): C 178.210 178.210 178.753 -0.543 RESID 116 (L): CA 58.120 58.120 57.286 0.834 RESID 116 (L): CB 40.930 40.930 41.266 -0.336 RESID 116 (L): H 8.560 8.560 6.977 1.583 RESID 117 (K): N 116.530 116.530 119.544 -3.014 RESID 117 (K): HA 3.849 3.849 3.853 -0.004 RESID 117 (K): C 179.500 179.500 179.132 0.368 RESID 117 (K): CA 59.620 59.620 59.693 -0.073 RESID 117 (K): CB 31.474 31.474 31.931 -0.457 RESID 117 (K): H 7.700 7.700 8.290 -0.590 RESID 118 (H): N 117.150 117.150 118.984 -1.834 RESID 118 (H): HA 3.943 3.943 4.252 -0.309 RESID 118 (H): CA 61.283 61.283 59.226 2.057 RESID 118 (H): CB 30.473 30.473 29.926 0.547 RESID 118 (H): H 7.120 7.120 7.793 -0.673 RESID 119 (V): N 120.888 120.888 115.120 5.768 RESID 119 (V): HA 3.888 3.888 3.204 0.684 RESID 119 (V): CA 61.451 61.451 65.407 -3.956 RESID 119 (V): CB 32.065 32.065 31.380 0.685 RESID 119 (V): H 8.005 8.005 8.259 -0.254 RESID 124 (L): N 118.519 118.519 120.633 -2.114 RESID 124 (L): HA 3.095 3.095 4.186 -1.091 RESID 124 (L): CA 54.065 54.065 55.848 -1.783 RESID 124 (L): CB 42.407 42.407 42.209 0.198 RESID 124 (L): H 7.413 7.413 8.328 -0.915 RESID 125 (G): N 108.897 108.897 104.173 4.724 RESID 125 (G): CA 45.953 45.953 44.448 1.505 RESID 125 (G): H 8.100 8.100 7.848 0.252 RESID 126 (Y): HA 4.464 4.464 4.554 -0.090 RESID 126 (Y): C 176.920 176.920 174.117 2.803 RESID 126 (Y): CA 56.428 56.428 56.542 -0.114 RESID 127 (V): N 120.600 120.600 125.638 -5.038 RESID 127 (V): HA 4.188 4.188 4.226 -0.038 RESID 127 (V): CA 60.810 60.810 60.271 0.539 RESID 127 (V): CB 35.611 35.611 33.151 2.460 RESID 127 (V): H 9.640 9.640 8.200 1.440 RESID 128 (S): N 119.600 119.600 124.041 -4.441 RESID 128 (S): HA 4.429 4.429 4.579 -0.150 RESID 128 (S): C 175.780 175.780 175.300 0.480 RESID 128 (S): CA 58.180 58.180 58.742 -0.562 RESID 128 (S): CB 63.260 63.260 63.317 -0.057 RESID 128 (S): H 8.630 8.630 8.978 -0.348 RESID 129 (V): N 129.140 129.140 127.561 1.579 RESID 129 (V): HA 3.586 3.586 3.742 -0.156 RESID 129 (V): CA 66.390 66.390 65.207 1.183 RESID 129 (V): CB 31.770 31.770 32.118 -0.348 RESID 129 (V): H 8.800 8.800 9.081 -0.281 RESID 130 (K): C 178.830 178.830 178.697 0.133 RESID 131 (L): N 122.480 122.480 117.627 4.853 RESID 131 (L): HA 3.959 3.959 4.230 -0.271 RESID 131 (L): C 180.140 180.140 178.977 1.163 RESID 131 (L): CA 58.060 58.060 57.581 0.479 RESID 131 (L): CB 41.520 41.520 41.664 -0.144 RESID 131 (L): H 7.470 7.470 7.578 -0.108 RESID 132 (L): N 118.680 118.680 120.821 -2.141 RESID 132 (L): HA 3.954 3.954 4.125 -0.171 RESID 132 (L): C 177.580 177.580 179.351 -1.771 RESID 132 (L): CA 58.096 58.096 57.914 0.182 RESID 132 (L): CB 41.628 41.628 40.892 0.736 RESID 132 (L): H 7.470 7.470 7.556 -0.086 RESID 133 (T): N 112.120 112.120 112.889 -0.769 RESID 133 (T): HA 3.938 3.938 4.031 -0.093 RESID 133 (T): C 172.470 172.470 175.081 -2.611 RESID 133 (T): CA 65.560 65.560 65.985 -0.425 RESID 133 (T): CB 69.490 69.490 68.638 0.852 RESID 133 (T): H 7.520 7.520 7.941 -0.421 RESID 134 (S): N 113.230 113.230 113.477 -0.247 RESID 134 (S): HA 4.401 4.401 4.049 0.352 RESID 134 (S): C 174.450 174.450 173.251 1.199 RESID 134 (S): CA 58.730 58.730 56.922 1.808 RESID 134 (S): CB 64.471 64.471 63.738 0.733 RESID 134 (S): H 7.370 7.370 7.356 0.014 RESID 135 (F): N 124.420 124.420 124.924 -0.504 RESID 135 (F): HA 4.604 4.604 4.334 0.270 RESID 135 (F): CA 56.280 56.280 55.162 1.118 RESID 135 (F): CB 37.910 37.910 39.612 -1.702 RESID 135 (F): H 7.550 7.550 7.929 -0.379 RESID 136 (K): HA 3.720 3.720 3.661 0.059 RESID 136 (K): C 178.200 178.200 177.598 0.602 RESID 136 (K): CA 57.315 57.315 59.338 -2.023 RESID 136 (K): CB 32.656 32.656 32.020 0.636 RESID 137 (K): N 113.900 113.900 116.016 -2.116 RESID 137 (K): HA 4.091 4.091 3.834 0.257 RESID 137 (K): C 178.280 178.280 177.005 1.275 RESID 137 (K): CA 58.790 58.790 57.281 1.509 RESID 137 (K): CB 31.770 31.770 31.888 -0.118 RESID 137 (K): H 7.990 7.990 6.672 1.318 RESID 138 (V): N 118.460 118.460 119.018 -0.558 RESID 138 (V): HA 3.740 3.740 3.844 -0.104 RESID 138 (V): C 177.590 177.590 177.536 0.054 RESID 138 (V): CA 66.010 66.010 64.141 1.869 RESID 138 (V): CB 31.179 31.179 32.350 -1.171 RESID 138 (V): H 7.840 7.840 7.174 0.666 RESID 139 (K): N 119.470 119.470 119.382 0.088 RESID 139 (K): HA 4.662 4.662 4.260 0.402 RESID 139 (K): C 177.520 177.520 179.250 -1.730 RESID 139 (K): CA 58.270 58.270 59.103 -0.833 RESID 139 (K): CB 30.588 30.588 31.627 -1.039 RESID 139 (K): H 7.800 7.800 8.010 -0.210 RESID 140 (H): N 114.770 114.770 119.144 -4.374 RESID 140 (H): HA 4.396 4.396 4.441 -0.045 RESID 140 (H): C 176.060 176.060 175.495 0.565 RESID 140 (H): CA 57.034 57.034 57.687 -0.653 RESID 140 (H): CB 30.473 30.473 29.185 1.288 RESID 140 (H): H 7.220 7.220 8.253 -1.033 RESID 141 (L): N 119.310 119.310 118.650 0.660 RESID 141 (L): HA 4.237 4.237 4.416 -0.179 RESID 141 (L): CA 55.790 55.790 56.385 -0.595 RESID 141 (L): CB 42.998 42.998 43.075 -0.077 RESID 141 (L): H 7.990 7.990 8.291 -0.301 RESID 142 (T): N 113.150 113.150 110.808 2.342 RESID 142 (T): HA 4.414 4.414 4.587 -0.173 RESID 142 (T): C 169.770 169.770 173.646 -3.876 RESID 142 (T): CA 61.770 61.770 59.766 2.004 RESID 142 (T): CB 69.040 69.040 70.853 -1.813 RESID 142 (T): H 8.280 8.280 7.939 0.341 RESID 143 (R): N 120.030 120.030 120.515 -0.485 RESID 143 (R): HA 4.627 4.627 3.842 0.785 RESID 143 (R): C 176.220 176.220 176.306 -0.086 RESID 143 (R): CA 54.480 54.480 58.022 -3.542 RESID 143 (R): CB 30.588 30.588 30.561 0.027 RESID 143 (R): H 8.210 8.210 8.535 -0.325 RESID 144 (D): N 123.740 123.740 121.932 1.808 RESID 144 (D): HA 4.870 4.870 4.535 0.335 RESID 144 (D): C 176.740 176.740 177.047 -0.307 RESID 144 (D): CA 52.680 52.680 53.757 -1.077 RESID 144 (D): CB 43.589 43.589 38.746 4.843 RESID 144 (D): H 8.510 8.510 7.907 0.603 RESID 145 (W): N 127.670 127.670 122.567 5.103 RESID 145 (W): HA 4.524 4.524 4.476 0.048 RESID 145 (W): C 176.500 176.500 177.725 -1.225 RESID 145 (W): CA 56.133 56.133 59.049 -2.916 RESID 145 (W): CB 27.633 27.633 28.274 -0.641 RESID 145 (W): H 8.880 8.880 8.251 0.629 RESID 146 (R): N 121.190 121.190 118.360 2.830 RESID 146 (R): HA 4.724 4.724 4.251 0.473 RESID 146 (R): C 180.660 180.660 178.866 1.794 RESID 146 (R): CA 58.630 58.630 59.180 -0.550 RESID 146 (R): CB 27.929 27.929 29.007 -1.078 RESID 146 (R): H 7.640 7.640 8.329 -0.689 RESID 147 (T): N 120.360 120.360 116.374 3.986 RESID 147 (T): HA 4.694 4.694 4.391 0.303 RESID 147 (T): C 175.110 175.110 176.228 -1.118 RESID 147 (T): CA 67.658 67.658 67.200 0.458 RESID 147 (T): CB 70.314 70.314 68.196 2.118 RESID 147 (T): H 7.790 7.790 7.847 -0.057 RESID 148 (T): N 118.990 118.990 117.688 1.302 RESID 148 (T): HA 4.175 4.175 4.198 -0.023 RESID 148 (T): C 175.730 175.730 175.609 0.121 RESID 148 (T): CA 66.910 66.910 66.977 -0.067 RESID 148 (T): CB 68.474 68.474 69.135 -0.661 RESID 148 (T): H 7.520 7.520 8.148 -0.628 RESID 149 (A): N 120.840 120.840 124.377 -3.537 RESID 149 (A): HA 3.836 3.836 4.171 -0.335 RESID 149 (A): C 178.510 178.510 179.320 -0.810 RESID 149 (A): CA 55.971 55.971 55.370 0.601 RESID 149 (A): CB 18.474 18.474 18.334 0.140 RESID 149 (A): H 8.750 8.750 8.266 0.484 RESID 150 (H): N 115.430 115.430 119.434 -4.004 RESID 150 (H): HA 3.972 3.972 4.418 -0.446 RESID 150 (H): C 177.730 177.730 177.601 0.129 RESID 150 (H): CA 60.221 60.221 58.967 1.254 RESID 150 (H): CB 31.535 31.535 29.535 2.000 RESID 150 (H): H 7.800 7.800 8.158 -0.358 RESID 151 (A): N 117.280 117.280 121.916 -4.636 RESID 151 (A): HA 4.148 4.148 4.253 -0.105 RESID 151 (A): C 178.660 178.660 180.344 -1.684 RESID 151 (A): CA 54.990 54.990 55.341 -0.351 RESID 151 (A): CB 19.849 19.849 18.171 1.678 RESID 151 (A): H 8.160 8.160 7.760 0.400 RESID 152 (L): N 112.510 112.510 120.036 -7.526 RESID 152 (L): HA 3.840 3.840 4.053 -0.213 RESID 152 (L): C 178.260 178.260 179.244 -0.984 RESID 152 (L): CA 56.750 56.750 57.168 -0.418 RESID 152 (L): CB 41.225 41.225 41.164 0.061 RESID 152 (L): H 7.830 7.830 7.874 -0.044 RESID 153 (K): N 120.530 120.530 118.474 2.056 RESID 153 (K): HA 3.715 3.715 4.105 -0.390 RESID 153 (K): C 177.240 177.240 177.863 -0.623 RESID 153 (K): CA 59.120 59.120 59.087 0.032 RESID 153 (K): CB 31.179 31.179 32.256 -1.077 RESID 153 (K): H 7.500 7.500 7.859 -0.359 RESID 154 (Y): N 115.650 115.650 115.693 -0.043 RESID 154 (Y): HA 4.223 4.223 4.711 -0.488 RESID 154 (Y): C 176.010 176.010 174.873 1.137 RESID 154 (Y): CA 58.096 58.096 56.511 1.585 RESID 154 (Y): CB 36.848 36.848 37.831 -0.983 RESID 154 (Y): H 8.020 8.020 7.829 0.192 RESID 155 (S): N 113.770 113.770 117.515 -3.745 RESID 155 (S): HA 4.515 4.515 4.625 -0.110 RESID 155 (S): C 175.610 175.610 174.145 1.465 RESID 155 (S): CA 57.450 57.450 57.464 -0.014 RESID 155 (S): CB 64.370 64.370 63.243 1.127 RESID 155 (S): H 7.110 7.110 8.286 -1.176 RESID 156 (V): N 121.740 121.740 127.841 -6.101 RESID 156 (V): HA 4.447 4.447 4.251 0.196 RESID 156 (V): C 177.090 177.090 176.333 0.757 RESID 156 (V): CA 57.340 57.340 61.583 -4.243 RESID 156 (V): CB 31.770 31.770 31.654 0.116 RESID 156 (V): H 9.150 9.150 8.825 0.325 RESID 157 (V): N 117.050 117.050 120.424 -3.374 RESID 157 (V): HA 4.173 4.173 3.920 0.253 RESID 157 (V): C 174.660 174.660 176.462 -1.802 RESID 157 (V): CA 62.346 62.346 64.580 -2.234 RESID 157 (V): CB 33.129 33.129 32.132 0.997 RESID 157 (V): H 7.500 7.500 7.679 -0.179 RESID 158 (L): N 120.750 120.750 118.178 2.572 RESID 158 (L): HA 4.979 4.979 4.800 0.179 RESID 158 (L): C 175.570 175.570 176.089 -0.519 RESID 158 (L): CA 52.550 52.550 52.751 -0.201 RESID 158 (L): CB 42.691 42.691 43.203 -0.512 RESID 158 (L): H 7.570 7.570 7.398 0.172 RESID 159 (E): N 119.030 119.030 121.752 -2.722 RESID 159 (E): HA 4.644 4.644 4.502 0.142 RESID 159 (E): CA 53.846 53.846 54.824 -0.978 RESID 159 (E): CB 33.838 33.838 29.907 3.931 RESID 159 (E): H 8.990 8.990 8.192 0.798 RESID 160 (L): N 125.630 125.630 126.784 -1.154 RESID 160 (L): HA 5.129 5.129 4.622 0.507 RESID 160 (L): C 178.400 178.400 176.769 1.631 RESID 160 (L): CA 53.846 53.846 54.157 -0.311 RESID 160 (L): CB 45.362 45.362 43.803 1.559 RESID 160 (L): H 8.510 8.510 8.285 0.225 RESID 161 (N): N 120.300 120.300 120.276 0.024 RESID 161 (N): HA 4.538 4.538 4.684 -0.146 RESID 161 (N): C 176.730 176.730 176.826 -0.096 RESID 161 (N): CA 51.722 51.722 53.385 -1.663 RESID 161 (N): CB 37.088 37.088 40.821 -3.732 RESID 161 (N): H 8.410 8.410 7.714 0.696 RESID 162 (E): N 117.630 117.630 121.425 -3.795 RESID 162 (E): HA 3.939 3.939 4.066 -0.127 RESID 162 (E): C 176.930 176.930 176.657 0.273 RESID 162 (E): CA 60.290 60.290 59.028 1.262 RESID 162 (E): CB 29.111 29.111 29.318 -0.207 RESID 162 (E): H 8.790 8.790 8.869 -0.079 RESID 163 (D): N 114.240 114.240 118.495 -4.255 RESID 163 (D): HA 4.424 4.424 4.600 -0.176 RESID 163 (D): C 175.510 175.510 174.974 0.536 RESID 163 (D): CA 52.253 52.253 53.681 -1.428 RESID 163 (D): CB 40.043 40.043 40.145 -0.102 RESID 163 (D): H 7.100 7.100 7.895 -0.795 RESID 164 (H): N 111.800 111.800 115.507 -3.707 RESID 164 (H): HA 4.072 4.072 4.297 -0.225 RESID 164 (H): C 172.300 172.300 174.387 -2.087 RESID 164 (H): CA 56.503 56.503 56.877 -0.374 RESID 164 (H): CB 27.286 27.286 27.380 -0.094 RESID 164 (H): H 7.590 7.590 8.312 -0.722 RESID 165 (R): N 112.090 112.090 114.400 -2.310 RESID 165 (R): HA 4.283 4.283 4.275 0.008 RESID 165 (R): C 176.390 176.390 176.115 0.275 RESID 165 (R): CA 57.010 57.010 57.721 -0.711 RESID 165 (R): CB 31.474 31.474 31.227 0.247 RESID 165 (R): H 8.140 8.140 8.445 -0.305 RESID 166 (K): N 119.650 119.650 117.013 2.637 RESID 166 (K): HA 5.097 5.097 5.287 -0.190 RESID 166 (K): C 172.600 172.600 175.106 -2.506 RESID 166 (K): CA 54.460 54.460 54.597 -0.137 RESID 166 (K): CB 37.088 37.088 36.757 0.332 RESID 166 (K): H 8.260 8.260 7.551 0.709 RESID 167 (V): N 118.850 118.850 120.647 -1.797 RESID 167 (V): HA 5.393 5.393 4.663 0.730 RESID 167 (V): C 171.490 171.490 174.054 -2.564 RESID 167 (V): CA 58.470 58.470 61.688 -3.217 RESID 167 (V): CB 35.785 35.785 33.535 2.250 RESID 167 (V): H 9.300 9.300 9.011 0.289 RESID 168 (R): N 123.130 123.130 127.067 -3.937 RESID 168 (R): HA 4.922 4.922 5.223 -0.301 RESID 168 (R): C 174.150 174.150 174.342 -0.192 RESID 168 (R): CA 52.910 52.910 53.660 -0.750 RESID 168 (R): CB 34.134 34.134 34.460 -0.326 RESID 168 (R): H 8.800 8.800 9.083 -0.283 RESID 169 (R): N 121.510 121.510 123.268 -1.758 RESID 169 (R): HA 4.429 4.429 4.238 0.191 RESID 169 (R): C 177.450 177.450 176.133 1.317 RESID 169 (R): CA 55.750 55.750 54.975 0.775 RESID 169 (R): CB 31.770 31.770 30.931 0.839 RESID 169 (R): H 9.140 9.140 8.691 0.449 RESID 170 (T): N 115.680 115.680 116.983 -1.303 RESID 170 (T): HA 3.886 3.886 4.137 -0.251 RESID 170 (T): CA 64.300 64.300 64.240 0.060 RESID 170 (T): CB 68.590 68.590 69.053 -0.463 RESID 170 (T): H 8.090 8.090 8.773 -0.683 RESID 171 (T): N 115.790 115.790 116.580 -0.790 RESID 171 (T): HA 4.412 4.412 4.623 -0.211 RESID 171 (T): CA 58.920 58.920 59.106 -0.186 RESID 171 (T): CB 68.720 68.720 69.512 -0.792 RESID 171 (T): H 7.640 7.640 7.466 0.174 RESID 172 (P): HA 4.217 4.217 4.395 -0.178 RESID 172 (P): CA 59.974 59.974 62.989 -3.014 RESID 172 (P): CB 32.065 32.065 32.791 -0.726 RESID 173 (V): N 126.160 126.160 119.508 6.652 RESID 173 (V): HA 4.241 4.241 4.567 -0.326 RESID 173 (V): CA 60.060 60.060 58.293 1.767 RESID 173 (V): CB 32.065 32.065 32.117 -0.052 RESID 173 (V): H 8.650 8.650 8.211 0.439 RESID 174 (P): HA 4.122 4.122 4.273 -0.151 RESID 174 (P): CA 59.383 59.383 63.267 -3.884 RESID 174 (P): CB 31.770 31.770 31.859 -0.089 RESID 175 (L): N 117.660 117.660 116.717 0.943 RESID 175 (L): HA 3.964 3.964 4.536 -0.572 RESID 175 (L): C 177.820 177.820 176.035 1.785 RESID 175 (L): CA 54.930 54.930 54.851 0.079 RESID 175 (L): CB 41.520 41.520 42.583 -1.063 RESID 175 (L): H 7.690 7.690 7.787 -0.097 RESID 176 (F): N 126.420 126.420 113.640 12.780 RESID 176 (F): HA 4.830 4.830 5.000 -0.170 RESID 176 (F): CA 56.870 56.870 54.441 2.429 RESID 176 (F): CB 38.270 38.270 38.397 -0.127 RESID 176 (F): H 9.010 9.010 6.842 2.168 RESID 177 (P): HA 4.278 4.278 4.401 -0.123 RESID 177 (P): C 177.740 177.740 177.459 0.281 RESID 177 (P): CA 65.002 65.002 64.270 0.732 RESID 177 (P): CB 32.067 32.067 32.586 -0.519 RESID 178 (N): N 114.410 114.410 114.606 -0.196 RESID 178 (N): HA 4.582 4.582 4.715 -0.133 RESID 178 (N): C 175.590 175.590 176.777 -1.187 RESID 178 (N): CA 53.315 53.315 53.557 -0.242 RESID 178 (N): CB 37.384 37.384 38.419 -1.035 RESID 178 (N): H 8.650 8.650 8.252 0.398 RESID 179 (E): N 129.180 129.180 118.568 10.612 RESID 179 (E): HA 4.144 4.144 4.139 0.005 RESID 179 (E): CA 57.565 57.565 57.795 -0.230 RESID 179 (E): CB 30.883 30.883 29.904 0.979 RESID 179 (E): H 7.820 7.820 8.471 -0.651 RESID 180 (N): N 119.300 119.300 116.744 2.556 RESID 180 (N): HA 4.670 4.670 4.826 -0.156 RESID 180 (N): C 174.630 174.630 173.552 1.078 RESID 180 (N): CA 52.890 52.890 52.877 0.014 RESID 180 (N): CB 38.861 38.861 40.133 -1.272 RESID 180 (N): H 8.330 8.330 7.781 0.549 RESID 181 (L): N 123.830 123.830 125.871 -2.041 RESID 181 (L): HA 4.547 4.547 4.799 -0.252 RESID 181 (L): CA 52.980 52.980 52.099 0.881 RESID 181 (L): CB 41.520 41.520 42.362 -0.842 RESID 181 (L): H 8.140 8.140 8.609 -0.469 RESID 182 (P): C 176.300 176.300 177.769 -1.469 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 6.227 ----- RESID 73 (G): -1.022 ----- -0.489 -0.136 ----- -0.237 RESID 74 (G): 0.514 ----- 0.423 -0.151 ----- 0.482 RESID 75 (E): 1.975 -0.084 -0.606 0.074 -0.787 -0.098 RESID 76 (N): -1.692 -0.061 0.569 -0.294 1.105 0.066 RESID 77 (E): -1.034 -0.260 2.130 0.553 -2.239 0.089 RESID 78 (R): 0.737 0.116 1.406 -1.200 1.046 -0.428 RESID 79 (E): 3.687 -0.055 1.861 -0.393 -0.143 0.071 RESID 80 (D): 3.663 -0.031 -1.615 -0.561 0.456 0.036 RESID 81 (L): 1.000 0.192 ----- -1.149 0.628 0.046 RESID 82 (E): 4.845 0.406 ----- 0.181 1.409 -0.120 RESID 84 (E): -2.715 0.011 -0.870 -1.159 ----- 0.432 RESID 85 (W): -1.525 -0.591 -0.575 3.965 -2.518 0.114 RESID 86 (K): 0.242 -0.283 ----- -2.567 2.226 -1.124 RESID 87 (P): ----- -1.456 ----- 3.421 -1.653 ----- RESID 88 (P): ----- -0.626 -0.747 2.683 -0.431 ----- RESID 89 (D): -0.755 -0.222 -1.159 0.025 -0.132 -0.413 RESID 90 (E): -3.649 -0.049 1.019 0.753 0.681 -0.296 RESID 91 (E): -0.706 -0.061 -0.355 0.058 -0.154 -0.367 RESID 92 (L): 2.756 -0.105 0.160 0.918 -0.644 -0.050 RESID 93 (I): -2.720 -0.213 0.448 1.126 0.373 0.784 RESID 94 (K): -2.097 -0.126 -0.269 -0.343 -1.210 -0.932 RESID 95 (K): -3.333 0.102 1.543 0.173 0.788 0.243 RESID 96 (L): 0.258 -0.093 -0.792 0.622 1.054 0.723 RESID 97 (V): 0.841 -0.283 1.199 2.141 -0.628 0.832 RESID 98 (D): -0.745 -0.024 1.208 -0.190 -0.841 0.586 RESID 99 (Q): -0.354 -0.110 -0.117 -0.866 0.890 -0.345 RESID 100 (I): -1.167 1.889 0.937 1.910 0.182 1.631 RESID 101 (E): -0.456 -0.223 0.789 1.635 -1.238 1.415 RESID 102 (F): -1.271 -0.199 1.304 1.662 -2.937 0.136 RESID 103 (Y): 1.087 -0.110 0.954 2.366 -0.456 -0.710 RESID 104 (F): -6.692 -0.299 -1.439 1.352 0.667 -1.101 RESID 105 (S): 0.472 -0.027 0.154 -0.936 0.472 0.344 RESID 106 (D): 0.414 0.176 0.550 0.981 -0.810 0.547 RESID 107 (E): -0.453 -0.461 0.687 1.108 -0.220 -0.138 RESID 108 (N): -2.059 -0.254 0.423 1.369 0.793 -0.645 RESID 109 (L): -1.273 -0.147 -1.146 0.183 0.004 0.751 RESID 110 (E): -1.777 -1.755 -0.674 -0.095 -0.824 -0.237 RESID 111 (K): -1.688 -0.143 0.472 -0.855 0.625 -0.845 RESID 112 (D): 2.994 0.090 -0.839 0.946 -0.067 0.130 RESID 113 (A): 0.690 0.066 1.737 0.447 -0.235 0.287 RESID 114 (F): 2.732 -0.122 1.536 1.859 1.548 0.636 RESID 115 (L): 2.252 0.204 1.406 0.754 -0.730 0.974 RESID 116 (L): 1.823 -0.069 -0.543 0.834 -0.336 1.583 RESID 117 (K): -3.014 -0.004 0.368 -0.073 -0.457 -0.590 RESID 118 (H): -1.834 -0.309 ----- 2.057 0.547 -0.673 RESID 119 (V): 5.768 0.684 ----- -3.956 0.685 -0.254 RESID 124 (L): -2.114 -1.091 ----- -1.783 0.198 -0.915 RESID 125 (G): 4.724 ----- ----- 1.505 ----- 0.252 RESID 126 (Y): ----- -0.090 2.803 -0.114 ----- ----- RESID 127 (V): -5.038 -0.038 ----- 0.539 2.460 1.440 RESID 128 (S): -4.441 -0.150 0.480 -0.562 -0.057 -0.348 RESID 129 (V): 1.579 -0.156 ----- 1.183 -0.348 -0.281 RESID 130 (K): ----- ----- 0.133 ----- ----- ----- RESID 131 (L): 4.853 -0.271 1.163 0.479 -0.144 -0.108 RESID 132 (L): -2.141 -0.171 -1.771 0.182 0.736 -0.086 RESID 133 (T): -0.769 -0.093 -2.611 -0.425 0.852 -0.421 RESID 134 (S): -0.247 0.352 1.199 1.808 0.733 0.014 RESID 135 (F): -0.504 0.270 ----- 1.118 -1.702 -0.379 RESID 136 (K): ----- 0.059 0.602 -2.023 0.636 ----- RESID 137 (K): -2.116 0.257 1.275 1.509 -0.118 1.318 RESID 138 (V): -0.558 -0.104 0.054 1.869 -1.171 0.666 RESID 139 (K): 0.088 0.402 -1.730 -0.833 -1.039 -0.210 RESID 140 (H): -4.374 -0.045 0.565 -0.653 1.288 -1.033 RESID 141 (L): 0.660 -0.179 ----- -0.595 -0.077 -0.301 RESID 142 (T): 2.342 -0.173 -3.876 2.004 -1.813 0.341 RESID 143 (R): -0.485 0.785 -0.086 -3.542 0.027 -0.325 RESID 144 (D): 1.808 0.335 -0.307 -1.077 4.843 0.603 RESID 145 (W): 5.103 0.048 -1.225 -2.916 -0.641 0.629 RESID 146 (R): 2.830 0.473 1.794 -0.550 -1.078 -0.689 RESID 147 (T): 3.986 0.303 -1.118 0.458 2.118 -0.057 RESID 148 (T): 1.302 -0.023 0.121 -0.067 -0.661 -0.628 RESID 149 (A): -3.537 -0.335 -0.810 0.601 0.140 0.484 RESID 150 (H): -4.004 -0.446 0.129 1.254 2.000 -0.358 RESID 151 (A): -4.636 -0.105 -1.684 -0.351 1.678 0.400 RESID 152 (L): -7.526 -0.213 -0.984 -0.418 0.061 -0.044 RESID 153 (K): 2.056 -0.390 -0.623 0.032 -1.077 -0.359 RESID 154 (Y): -0.043 -0.488 1.137 1.585 -0.983 0.192 RESID 155 (S): -3.745 -0.110 1.465 -0.014 1.127 -1.176 RESID 156 (V): -6.101 0.196 0.757 -4.243 0.116 0.325 RESID 157 (V): -3.374 0.253 -1.802 -2.234 0.997 -0.179 RESID 158 (L): 2.572 0.179 -0.519 -0.201 -0.512 0.172 RESID 159 (E): -2.722 0.142 ----- -0.978 3.931 0.798 RESID 160 (L): -1.154 0.507 1.631 -0.311 1.559 0.225 RESID 161 (N): 0.024 -0.146 -0.096 -1.663 -3.732 0.696 RESID 162 (E): -3.795 -0.127 0.273 1.262 -0.207 -0.079 RESID 163 (D): -4.255 -0.176 0.536 -1.428 -0.102 -0.795 RESID 164 (H): -3.707 -0.225 -2.087 -0.374 -0.094 -0.722 RESID 165 (R): -2.310 0.008 0.275 -0.711 0.247 -0.305 RESID 166 (K): 2.637 -0.190 -2.506 -0.137 0.332 0.709 RESID 167 (V): -1.797 0.730 -2.564 -3.217 2.250 0.289 RESID 168 (R): -3.937 -0.301 -0.192 -0.750 -0.326 -0.283 RESID 169 (R): -1.758 0.191 1.317 0.775 0.839 0.449 RESID 170 (T): -1.303 -0.251 ----- 0.060 -0.463 -0.683 RESID 171 (T): -0.790 -0.211 ----- -0.186 -0.792 0.174 RESID 172 (P): ----- -0.178 ----- -3.014 -0.726 ----- RESID 173 (V): 6.652 -0.326 ----- 1.767 -0.052 0.439 RESID 174 (P): ----- -0.151 ----- -3.884 -0.089 ----- RESID 175 (L): 0.943 -0.572 1.785 0.079 -1.063 -0.097 RESID 176 (F): 12.780 -0.170 ----- 2.429 -0.127 2.168 RESID 177 (P): ----- -0.123 0.281 0.732 -0.519 ----- RESID 178 (N): -0.196 -0.133 -1.187 -0.242 -1.035 0.398 RESID 179 (E): 10.612 0.005 ----- -0.230 0.979 -0.651 RESID 180 (N): 2.556 -0.156 1.078 0.014 -1.272 0.549 RESID 181 (L): -2.041 -0.252 ----- 0.881 -0.842 -0.469 RESID 182 (P): ----- ----- -1.469 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 96 Average Difference: 0.216 +/- 3.304 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 107 Average Difference: 0.085 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.251 ppm Count: 84 Average Difference: -0.032 +/- 1.258 ppm DATA CS_STAT_INFO CA RMS: 1.528 ppm Count: 104 Average Difference: -0.081 +/- 1.533 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 100 Average Difference: -0.095 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 96 Average Difference: -0.053 +/- 0.645 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.819 -0.479 RESID 71 (A): CA 54.633 54.633 52.166 2.467 RESID 71 (A): CB 18.769 18.769 18.883 -0.114 RESID 72 (S): CB 71.097 71.097 64.086 7.011 RESID 73 (G): N 111.220 111.220 111.429 -0.209 RESID 73 (G): C 174.830 174.830 174.121 0.709 RESID 73 (G): CA 45.362 45.362 45.107 0.255 RESID 73 (G): H 8.490 8.490 8.507 -0.017 RESID 74 (G): N 108.920 108.920 109.030 -0.110 RESID 74 (G): C 174.590 174.590 173.659 0.931 RESID 74 (G): CA 44.475 44.475 44.865 -0.390 RESID 74 (G): H 8.310 8.310 8.211 0.099 RESID 75 (E): N 120.660 120.660 122.941 -2.281 RESID 75 (E): HA 4.199 4.199 4.264 -0.065 RESID 75 (E): C 176.640 176.640 176.912 -0.272 RESID 75 (E): CA 57.065 57.065 56.232 0.833 RESID 75 (E): CB 29.702 29.702 30.366 -0.664 RESID 75 (E): H 8.520 8.520 8.739 -0.219 RESID 76 (N): N 118.870 118.870 118.860 0.010 RESID 76 (N): HA 4.611 4.611 4.815 -0.204 RESID 76 (N): C 175.310 175.310 173.902 1.408 RESID 76 (N): CA 53.315 53.315 53.174 0.141 RESID 76 (N): CB 38.441 38.441 39.607 -1.166 RESID 76 (N): H 8.510 8.510 8.357 0.153 RESID 77 (E): N 121.120 121.120 119.622 1.498 RESID 77 (E): HA 4.217 4.217 4.543 -0.326 RESID 77 (E): C 176.880 176.880 176.032 0.848 RESID 77 (E): CA 56.920 56.920 55.729 1.191 RESID 77 (E): CB 29.997 29.997 31.554 -1.557 RESID 77 (E): H 8.310 8.310 8.649 -0.339 RESID 78 (R): N 121.400 121.400 122.920 -1.520 RESID 78 (R): HA 4.278 4.278 4.400 -0.122 RESID 78 (R): C 176.390 176.390 175.696 0.694 RESID 78 (R): CA 56.220 56.220 57.351 -1.131 RESID 78 (R): CB 30.293 30.293 31.337 -1.044 RESID 78 (R): H 8.290 8.290 8.690 -0.400 RESID 79 (E): N 122.330 122.330 114.392 7.938 RESID 79 (E): HA 4.234 4.234 4.271 -0.037 RESID 79 (E): C 177.750 177.750 174.920 2.830 RESID 79 (E): CA 56.590 56.590 56.890 -0.300 RESID 79 (E): CB 30.130 30.130 29.737 0.393 RESID 79 (E): H 8.500 8.500 8.162 0.338 RESID 80 (D): N 121.420 121.420 119.243 2.177 RESID 80 (D): HA 4.558 4.558 4.802 -0.244 RESID 80 (D): C 176.220 176.220 175.454 0.766 RESID 80 (D): CA 54.250 54.250 54.161 0.089 RESID 80 (D): CB 40.930 40.930 41.745 -0.815 RESID 80 (D): H 8.470 8.470 8.028 0.442 RESID 81 (L): N 122.090 122.090 122.242 -0.152 RESID 81 (L): HA 4.279 4.279 4.482 -0.203 RESID 81 (L): CA 55.120 55.120 54.596 0.524 RESID 81 (L): CB 42.407 42.407 41.940 0.467 RESID 81 (L): H 8.130 8.130 7.741 0.389 RESID 82 (E): N 121.387 121.387 119.692 1.695 RESID 82 (E): HA 4.286 4.286 4.345 -0.059 RESID 82 (E): CA 58.769 58.769 55.425 3.344 RESID 82 (E): CB 29.997 29.997 30.209 -0.212 RESID 82 (E): H 8.395 8.395 7.770 0.625 RESID 84 (E): N 122.202 122.202 127.405 -5.203 RESID 84 (E): HA 4.233 4.233 4.497 -0.264 RESID 84 (E): C 174.970 174.970 175.570 -0.600 RESID 84 (E): CA 55.769 55.769 56.070 -0.301 RESID 84 (E): H 8.441 8.441 8.737 -0.296 RESID 85 (W): N 125.675 125.675 125.861 -0.186 RESID 85 (W): HA 4.199 4.199 4.522 -0.324 RESID 85 (W): C 174.920 174.920 176.228 -1.308 RESID 85 (W): CA 59.159 59.159 56.015 3.144 RESID 85 (W): CB 28.879 28.879 29.946 -1.067 RESID 85 (W): H 8.384 8.384 8.353 0.031 RESID 86 (K): N 127.860 127.860 129.142 -1.282 RESID 86 (K): HA 4.177 4.177 4.338 -0.161 RESID 86 (K): CA 52.090 52.090 54.790 -2.700 RESID 86 (K): CB 33.543 33.543 32.504 1.039 RESID 86 (K): H 7.190 7.190 8.283 -1.093 RESID 87 (P): HA 3.192 3.192 4.503 -1.311 RESID 87 (P): CA 64.610 64.610 61.589 3.021 RESID 87 (P): CB 29.702 29.702 31.684 -1.982 RESID 88 (P): HA 3.826 3.826 4.314 -0.488 RESID 88 (P): C 174.710 174.710 175.883 -1.173 RESID 88 (P): CA 64.906 64.906 62.598 2.308 RESID 88 (P): CB 32.065 32.065 32.137 -0.072 RESID 89 (D): N 117.210 117.210 117.788 -0.578 RESID 89 (D): HA 4.417 4.417 4.638 -0.221 RESID 89 (D): C 175.760 175.760 177.152 -1.392 RESID 89 (D): CA 52.784 52.784 52.551 0.233 RESID 89 (D): CB 41.628 41.628 41.319 0.309 RESID 89 (D): H 7.890 7.890 8.311 -0.421 RESID 90 (E): N 117.530 117.530 121.078 -3.548 RESID 90 (E): HA 3.701 3.701 3.756 -0.055 RESID 90 (E): C 178.630 178.630 177.931 0.699 RESID 90 (E): CA 60.230 60.230 59.488 0.742 RESID 90 (E): CB 29.411 29.411 28.797 0.614 RESID 90 (E): H 8.560 8.560 8.844 -0.284 RESID 91 (E): N 119.410 119.410 119.858 -0.448 RESID 91 (E): HA 3.977 3.977 4.010 -0.033 RESID 91 (E): C 178.650 178.650 178.938 -0.288 RESID 91 (E): CA 59.159 59.159 59.170 -0.011 RESID 91 (E): CB 28.847 28.847 29.006 -0.159 RESID 91 (E): H 8.210 8.210 8.577 -0.367 RESID 92 (L): N 122.690 122.690 119.946 2.744 RESID 92 (L): HA 4.141 4.141 4.199 -0.058 RESID 92 (L): C 178.980 178.980 178.472 0.508 RESID 92 (L): CA 57.565 57.565 56.410 1.155 RESID 92 (L): CB 40.930 40.930 41.465 -0.535 RESID 92 (L): H 7.900 7.900 7.915 -0.015 RESID 93 (I): N 118.640 118.640 121.317 -2.677 RESID 93 (I): HA 3.440 3.440 3.644 -0.204 RESID 93 (I): C 178.500 178.500 178.035 0.465 RESID 93 (I): CA 66.770 66.770 65.632 1.138 RESID 93 (I): CB 37.910 37.910 37.547 0.363 RESID 93 (I): H 8.390 8.390 7.660 0.730 RESID 94 (K): N 117.950 117.950 120.051 -2.101 RESID 94 (K): HA 3.841 3.841 3.989 -0.148 RESID 94 (K): C 178.660 178.660 178.920 -0.260 RESID 94 (K): CA 59.540 59.540 59.895 -0.355 RESID 94 (K): CB 30.980 30.980 32.231 -1.251 RESID 94 (K): H 7.560 7.560 8.647 -1.087 RESID 95 (K): N 116.640 116.640 120.207 -3.567 RESID 95 (K): HA 4.094 4.094 4.000 0.094 RESID 95 (K): C 180.510 180.510 178.990 1.520 RESID 95 (K): CA 59.750 59.750 59.465 0.285 RESID 95 (K): CB 33.247 33.247 32.462 0.785 RESID 95 (K): H 7.660 7.660 7.474 0.186 RESID 96 (L): N 120.810 120.810 120.551 0.259 RESID 96 (L): HA 3.914 3.914 4.009 -0.095 RESID 96 (L): C 178.490 178.490 179.356 -0.866 RESID 96 (L): CA 58.590 58.590 58.069 0.521 RESID 96 (L): CB 43.293 43.293 42.112 1.181 RESID 96 (L): H 8.510 8.510 7.825 0.685 RESID 97 (V): N 119.720 119.720 119.236 0.484 RESID 97 (V): HA 3.250 3.250 3.603 -0.353 RESID 97 (V): C 177.990 177.990 177.333 0.657 RESID 97 (V): CA 68.189 68.189 66.136 2.053 RESID 97 (V): CB 31.179 31.179 31.222 -0.043 RESID 97 (V): H 8.840 8.840 8.110 0.730 RESID 98 (D): N 117.970 117.970 118.820 -0.850 RESID 98 (D): HA 4.345 4.345 4.382 -0.037 RESID 98 (D): C 179.880 179.880 179.006 0.874 RESID 98 (D): CA 57.034 57.034 57.323 -0.289 RESID 98 (D): CB 40.035 40.035 40.552 -0.517 RESID 98 (D): H 8.420 8.420 8.042 0.378 RESID 99 (Q): N 118.030 118.030 118.153 -0.123 RESID 99 (Q): HA 4.045 4.045 4.174 -0.129 RESID 99 (Q): C 177.980 177.980 178.068 -0.088 RESID 99 (Q): CA 57.600 57.600 58.401 -0.801 RESID 99 (Q): CB 29.406 29.406 28.759 0.647 RESID 99 (Q): H 7.920 7.920 8.168 -0.248 RESID 100 (I): N 119.140 119.140 121.259 -2.119 RESID 100 (I): HA 4.069 4.069 2.119 1.950 RESID 100 (I): C 178.690 178.690 177.767 0.923 RESID 100 (I): CA 65.190 65.190 62.664 2.526 RESID 100 (I): CB 36.497 36.497 36.266 0.231 RESID 100 (I): H 8.660 8.660 7.338 1.322 RESID 101 (E): N 119.410 119.410 119.582 -0.172 RESID 101 (E): HA 3.856 3.856 4.097 -0.241 RESID 101 (E): C 180.210 180.210 177.763 2.447 RESID 101 (E): CA 61.400 61.400 59.569 1.831 RESID 101 (E): CB 28.224 28.224 29.581 -1.357 RESID 101 (E): H 9.220 9.220 7.768 1.452 RESID 102 (F): N 118.190 118.190 116.911 1.279 RESID 102 (F): HA 4.247 4.247 4.397 -0.150 RESID 102 (F): C 179.540 179.540 178.050 1.490 RESID 102 (F): CA 62.346 62.346 60.299 2.047 RESID 102 (F): CB 37.379 37.379 40.504 -3.125 RESID 102 (F): H 7.720 7.720 7.492 0.229 RESID 103 (Y): N 120.220 120.220 119.091 1.129 RESID 103 (Y): HA 4.248 4.248 4.841 -0.593 RESID 103 (Y): C 176.620 176.620 176.006 0.614 RESID 103 (Y): CA 59.159 59.159 55.735 3.424 RESID 103 (Y): CB 36.316 36.316 36.526 -0.210 RESID 103 (Y): H 7.860 7.860 8.513 -0.653 RESID 104 (F): N 112.310 112.310 119.450 -7.140 RESID 104 (F): HA 4.257 4.257 4.568 -0.311 RESID 104 (F): C 173.850 173.850 174.738 -0.888 RESID 104 (F): CA 59.500 59.500 57.333 2.167 RESID 104 (F): CB 40.339 40.339 39.794 0.545 RESID 104 (F): H 7.530 7.530 8.379 -0.849 RESID 105 (S): N 117.570 117.570 116.141 1.429 RESID 105 (S): HA 4.299 4.299 4.030 0.269 RESID 105 (S): C 174.770 174.770 175.009 -0.239 RESID 105 (S): CA 58.720 58.720 57.987 0.733 RESID 105 (S): CB 64.680 64.680 64.272 0.408 RESID 105 (S): H 7.700 7.700 7.176 0.524 RESID 106 (D): N 123.930 123.930 124.294 -0.364 RESID 106 (D): HA 4.355 4.355 4.080 0.275 RESID 106 (D): C 178.370 178.370 178.129 0.241 RESID 106 (D): CA 58.530 58.530 57.243 1.286 RESID 106 (D): CB 39.504 39.504 40.187 -0.683 RESID 106 (D): H 9.350 9.350 8.601 0.749 RESID 107 (E): N 117.090 117.090 118.446 -1.356 RESID 107 (E): HA 3.875 3.875 4.372 -0.497 RESID 107 (E): C 178.540 178.540 177.905 0.635 RESID 107 (E): CA 59.159 59.159 58.104 1.055 RESID 107 (E): CB 28.879 28.879 29.023 -0.144 RESID 107 (E): H 8.510 8.510 8.413 0.097 RESID 108 (N): N 114.920 114.920 116.383 -1.463 RESID 108 (N): HA 4.395 4.395 4.623 -0.228 RESID 108 (N): C 177.350 177.350 177.024 0.326 RESID 108 (N): CA 56.503 56.503 54.524 1.979 RESID 108 (N): CB 40.035 40.035 39.626 0.409 RESID 108 (N): H 7.370 7.370 7.923 -0.553 RESID 109 (L): N 119.790 119.790 121.268 -1.478 RESID 109 (L): HA 3.832 3.832 4.085 -0.253 RESID 109 (L): C 176.640 176.640 179.221 -2.581 RESID 109 (L): CA 58.380 58.380 58.430 -0.050 RESID 109 (L): CB 41.816 41.816 41.686 0.130 RESID 109 (L): H 8.810 8.810 8.170 0.640 RESID 110 (E): N 114.190 114.190 117.850 -3.660 RESID 110 (E): HA 2.753 2.753 4.404 -1.651 RESID 110 (E): C 177.170 177.170 177.428 -0.258 RESID 110 (E): CA 58.610 58.610 58.882 -0.272 RESID 110 (E): CB 28.879 28.879 29.432 -0.553 RESID 110 (E): H 7.260 7.260 7.826 -0.566 RESID 111 (K): N 114.020 114.020 115.959 -1.939 RESID 111 (K): HA 4.369 4.369 4.478 -0.109 RESID 111 (K): C 176.160 176.160 176.403 -0.243 RESID 111 (K): CA 55.440 55.440 56.247 -0.807 RESID 111 (K): CB 33.838 33.838 33.316 0.522 RESID 111 (K): H 6.950 6.950 7.283 -0.333 RESID 112 (D): N 123.600 123.600 120.448 3.152 RESID 112 (D): HA 4.424 4.424 4.014 0.410 RESID 112 (D): C 173.950 173.950 176.633 -2.683 RESID 112 (D): CA 52.800 52.800 52.605 0.195 RESID 112 (D): CB 40.035 40.035 40.426 -0.391 RESID 112 (D): H 7.850 7.850 8.009 -0.159 RESID 113 (A): N 126.190 126.190 122.875 3.315 RESID 113 (A): HA 4.013 4.013 3.905 0.108 RESID 113 (A): C 180.040 180.040 178.344 1.696 RESID 113 (A): CA 54.909 54.909 54.968 -0.059 RESID 113 (A): CB 18.769 18.769 18.429 0.340 RESID 113 (A): H 7.930 7.930 7.881 0.049 RESID 114 (F): N 117.990 117.990 112.742 5.248 RESID 114 (F): HA 4.206 4.206 4.315 -0.109 RESID 114 (F): C 177.330 177.330 175.800 1.530 RESID 114 (F): CA 61.230 61.230 58.548 2.682 RESID 114 (F): CB 38.972 38.972 38.032 0.940 RESID 114 (F): H 8.270 8.270 7.658 0.612 RESID 115 (L): N 120.710 120.710 119.356 1.354 RESID 115 (L): HA 3.932 3.932 3.919 0.013 RESID 115 (L): C 179.100 179.100 177.830 1.270 RESID 115 (L): CA 57.370 57.370 56.794 0.576 RESID 115 (L): CB 41.816 41.816 42.965 -1.149 RESID 115 (L): H 7.910 7.910 7.131 0.779 RESID 116 (L): N 119.340 119.340 117.685 1.655 RESID 116 (L): HA 3.886 3.886 4.029 -0.143 RESID 116 (L): C 178.210 178.210 179.570 -1.360 RESID 116 (L): CA 58.120 58.120 57.206 0.914 RESID 116 (L): CB 40.930 40.930 40.914 0.016 RESID 116 (L): H 8.560 8.560 7.193 1.367 RESID 117 (K): N 116.530 116.530 119.238 -2.708 RESID 117 (K): HA 3.849 3.849 4.112 -0.263 RESID 117 (K): C 179.500 179.500 177.958 1.542 RESID 117 (K): CA 59.620 59.620 59.360 0.260 RESID 117 (K): CB 31.474 31.474 32.073 -0.599 RESID 117 (K): H 7.700 7.700 8.146 -0.446 RESID 118 (H): N 117.150 117.150 116.788 0.362 RESID 118 (H): HA 3.943 3.943 4.332 -0.389 RESID 118 (H): CA 61.283 61.283 58.556 2.727 RESID 118 (H): CB 30.473 30.473 30.223 0.250 RESID 118 (H): H 7.120 7.120 7.879 -0.759 RESID 119 (V): N 120.888 120.888 117.640 3.248 RESID 119 (V): HA 3.888 3.888 3.884 0.004 RESID 119 (V): CA 61.451 61.451 64.645 -3.194 RESID 119 (V): CB 32.065 32.065 32.265 -0.200 RESID 119 (V): H 8.005 8.005 8.184 -0.179 RESID 124 (L): N 118.519 118.519 120.408 -1.889 RESID 124 (L): HA 3.095 3.095 4.119 -1.024 RESID 124 (L): CA 54.065 54.065 56.344 -2.279 RESID 124 (L): CB 42.407 42.407 41.456 0.951 RESID 124 (L): H 7.413 7.413 8.233 -0.820 RESID 125 (G): N 108.897 108.897 104.667 4.230 RESID 125 (G): CA 45.953 45.953 44.843 1.109 RESID 125 (G): H 8.100 8.100 7.907 0.193 RESID 126 (Y): HA 4.464 4.464 4.540 -0.076 RESID 126 (Y): C 176.920 176.920 175.897 1.023 RESID 126 (Y): CA 56.428 56.428 57.462 -1.034 RESID 127 (V): N 120.600 120.600 120.807 -0.207 RESID 127 (V): HA 4.188 4.188 4.202 -0.014 RESID 127 (V): CA 60.810 60.810 62.263 -1.453 RESID 127 (V): CB 35.611 35.611 32.764 2.847 RESID 127 (V): H 9.640 9.640 8.556 1.084 RESID 128 (S): N 119.600 119.600 122.798 -3.198 RESID 128 (S): HA 4.429 4.429 4.415 0.014 RESID 128 (S): C 175.780 175.780 175.716 0.064 RESID 128 (S): CA 58.180 58.180 58.944 -0.764 RESID 128 (S): CB 63.260 63.260 63.691 -0.430 RESID 128 (S): H 8.630 8.630 8.908 -0.278 RESID 129 (V): N 129.140 129.140 129.771 -0.631 RESID 129 (V): HA 3.586 3.586 3.874 -0.288 RESID 129 (V): CA 66.390 66.390 64.472 1.918 RESID 129 (V): CB 31.770 31.770 31.726 0.044 RESID 129 (V): H 8.800 8.800 9.188 -0.388 RESID 130 (K): C 178.830 178.830 178.955 -0.125 RESID 131 (L): N 122.480 122.480 118.193 4.287 RESID 131 (L): HA 3.959 3.959 4.151 -0.192 RESID 131 (L): C 180.140 180.140 177.810 2.330 RESID 131 (L): CA 58.060 58.060 57.441 0.619 RESID 131 (L): CB 41.520 41.520 41.760 -0.240 RESID 131 (L): H 7.470 7.470 7.698 -0.228 RESID 132 (L): N 118.680 118.680 118.290 0.390 RESID 132 (L): HA 3.954 3.954 4.255 -0.301 RESID 132 (L): C 177.580 177.580 179.775 -2.195 RESID 132 (L): CA 58.096 58.096 57.886 0.210 RESID 132 (L): CB 41.628 41.628 41.423 0.205 RESID 132 (L): H 7.470 7.470 7.560 -0.090 RESID 133 (T): N 112.120 112.120 111.293 0.827 RESID 133 (T): HA 3.938 3.938 3.886 0.052 RESID 133 (T): C 172.470 172.470 174.638 -2.168 RESID 133 (T): CA 65.560 65.560 65.853 -0.294 RESID 133 (T): CB 69.490 69.490 68.339 1.151 RESID 133 (T): H 7.520 7.520 7.590 -0.070 RESID 134 (S): N 113.230 113.230 115.187 -1.957 RESID 134 (S): HA 4.401 4.401 3.859 0.542 RESID 134 (S): C 174.450 174.450 173.372 1.078 RESID 134 (S): CA 58.730 58.730 57.569 1.161 RESID 134 (S): CB 64.471 64.471 62.313 2.158 RESID 134 (S): H 7.370 7.370 7.047 0.323 RESID 135 (F): N 124.420 124.420 123.910 0.510 RESID 135 (F): HA 4.604 4.604 4.652 -0.048 RESID 135 (F): CA 56.280 56.280 55.070 1.210 RESID 135 (F): CB 37.910 37.910 40.191 -2.281 RESID 135 (F): H 7.550 7.550 7.406 0.144 RESID 136 (K): HA 3.720 3.720 3.775 -0.055 RESID 136 (K): C 178.200 178.200 178.213 -0.013 RESID 136 (K): CA 57.315 57.315 60.249 -2.934 RESID 136 (K): CB 32.656 32.656 32.007 0.649 RESID 137 (K): N 113.900 113.900 117.023 -3.123 RESID 137 (K): HA 4.091 4.091 3.869 0.222 RESID 137 (K): C 178.280 178.280 177.063 1.217 RESID 137 (K): CA 58.790 58.790 57.830 0.960 RESID 137 (K): CB 31.770 31.770 31.775 -0.005 RESID 137 (K): H 7.990 7.990 6.614 1.376 RESID 138 (V): N 118.460 118.460 119.767 -1.307 RESID 138 (V): HA 3.740 3.740 3.883 -0.143 RESID 138 (V): C 177.590 177.590 177.392 0.198 RESID 138 (V): CA 66.010 66.010 65.071 0.939 RESID 138 (V): CB 31.179 31.179 32.542 -1.363 RESID 138 (V): H 7.840 7.840 7.702 0.138 RESID 139 (K): N 119.470 119.470 119.331 0.139 RESID 139 (K): HA 4.662 4.662 4.461 0.201 RESID 139 (K): C 177.520 177.520 177.649 -0.129 RESID 139 (K): CA 58.270 58.270 59.587 -1.317 RESID 139 (K): CB 30.588 30.588 32.314 -1.726 RESID 139 (K): H 7.800 7.800 8.242 -0.442 RESID 140 (H): N 114.770 114.770 116.427 -1.657 RESID 140 (H): HA 4.396 4.396 4.433 -0.037 RESID 140 (H): C 176.060 176.060 176.366 -0.306 RESID 140 (H): CA 57.034 57.034 57.853 -0.819 RESID 140 (H): CB 30.473 30.473 29.464 1.009 RESID 140 (H): H 7.220 7.220 8.039 -0.819 RESID 141 (L): N 119.310 119.310 118.815 0.495 RESID 141 (L): HA 4.237 4.237 4.334 -0.097 RESID 141 (L): CA 55.790 55.790 56.859 -1.069 RESID 141 (L): CB 42.998 42.998 43.207 -0.209 RESID 141 (L): H 7.990 7.990 8.003 -0.013 RESID 142 (T): N 113.150 113.150 109.117 4.033 RESID 142 (T): HA 4.414 4.414 4.599 -0.185 RESID 142 (T): C 169.770 169.770 173.767 -3.997 RESID 142 (T): CA 61.770 61.770 60.804 0.966 RESID 142 (T): CB 69.040 69.040 71.508 -2.468 RESID 142 (T): H 8.280 8.280 7.732 0.548 RESID 143 (R): N 120.030 120.030 119.830 0.200 RESID 143 (R): HA 4.627 4.627 3.711 0.916 RESID 143 (R): C 176.220 176.220 176.110 0.110 RESID 143 (R): CA 54.480 54.480 57.504 -3.024 RESID 143 (R): CB 30.588 30.588 30.041 0.547 RESID 143 (R): H 8.210 8.210 8.445 -0.235 RESID 144 (D): N 123.740 123.740 122.120 1.620 RESID 144 (D): HA 4.870 4.870 4.560 0.310 RESID 144 (D): C 176.740 176.740 176.564 0.176 RESID 144 (D): CA 52.680 52.680 54.937 -2.257 RESID 144 (D): CB 43.589 43.589 39.090 4.499 RESID 144 (D): H 8.510 8.510 8.384 0.126 RESID 145 (W): N 127.670 127.670 122.324 5.346 RESID 145 (W): HA 4.524 4.524 4.355 0.169 RESID 145 (W): C 176.500 176.500 178.342 -1.842 RESID 145 (W): CA 56.133 56.133 60.186 -4.053 RESID 145 (W): CB 27.633 27.633 28.833 -1.200 RESID 145 (W): H 8.880 8.880 8.601 0.279 RESID 146 (R): N 121.190 121.190 119.177 2.013 RESID 146 (R): HA 4.724 4.724 4.218 0.506 RESID 146 (R): C 180.660 180.660 179.124 1.536 RESID 146 (R): CA 58.630 58.630 59.866 -1.236 RESID 146 (R): CB 27.929 27.929 29.251 -1.322 RESID 146 (R): H 7.640 7.640 8.551 -0.911 RESID 147 (T): N 120.360 120.360 116.688 3.672 RESID 147 (T): HA 4.694 4.694 4.010 0.684 RESID 147 (T): C 175.110 175.110 176.216 -1.106 RESID 147 (T): CA 67.658 67.658 67.100 0.558 RESID 147 (T): CB 70.314 70.314 68.266 2.048 RESID 147 (T): H 7.790 7.790 8.561 -0.771 RESID 148 (T): N 118.990 118.990 117.565 1.425 RESID 148 (T): HA 4.175 4.175 4.137 0.038 RESID 148 (T): C 175.730 175.730 175.867 -0.137 RESID 148 (T): CA 66.910 66.910 66.925 -0.015 RESID 148 (T): CB 68.474 68.474 69.016 -0.542 RESID 148 (T): H 7.520 7.520 7.966 -0.446 RESID 149 (A): N 120.840 120.840 124.458 -3.618 RESID 149 (A): HA 3.836 3.836 4.144 -0.308 RESID 149 (A): C 178.510 178.510 179.059 -0.549 RESID 149 (A): CA 55.971 55.971 55.408 0.562 RESID 149 (A): CB 18.474 18.474 18.380 0.094 RESID 149 (A): H 8.750 8.750 8.569 0.181 RESID 150 (H): N 115.430 115.430 118.638 -3.208 RESID 150 (H): HA 3.972 3.972 4.261 -0.289 RESID 150 (H): C 177.730 177.730 177.491 0.239 RESID 150 (H): CA 60.221 60.221 59.120 1.101 RESID 150 (H): CB 31.535 31.535 30.135 1.400 RESID 150 (H): H 7.800 7.800 8.039 -0.239 RESID 151 (A): N 117.280 117.280 121.530 -4.250 RESID 151 (A): HA 4.148 4.148 4.267 -0.119 RESID 151 (A): C 178.660 178.660 180.178 -1.518 RESID 151 (A): CA 54.990 54.990 55.147 -0.157 RESID 151 (A): CB 19.849 19.849 18.346 1.503 RESID 151 (A): H 8.160 8.160 7.786 0.374 RESID 152 (L): N 112.510 112.510 120.165 -7.655 RESID 152 (L): HA 3.840 3.840 4.040 -0.200 RESID 152 (L): C 178.260 178.260 179.252 -0.992 RESID 152 (L): CA 56.750 56.750 57.223 -0.473 RESID 152 (L): CB 41.225 41.225 41.157 0.068 RESID 152 (L): H 7.830 7.830 7.767 0.063 RESID 153 (K): N 120.530 120.530 118.598 1.932 RESID 153 (K): HA 3.715 3.715 4.084 -0.369 RESID 153 (K): C 177.240 177.240 178.485 -1.245 RESID 153 (K): CA 59.120 59.120 59.155 -0.035 RESID 153 (K): CB 31.179 31.179 32.092 -0.913 RESID 153 (K): H 7.500 7.500 7.738 -0.238 RESID 154 (Y): N 115.650 115.650 116.157 -0.507 RESID 154 (Y): HA 4.223 4.223 4.580 -0.357 RESID 154 (Y): C 176.010 176.010 175.235 0.775 RESID 154 (Y): CA 58.096 58.096 57.397 0.699 RESID 154 (Y): CB 36.848 36.848 37.957 -1.109 RESID 154 (Y): H 8.020 8.020 7.736 0.284 RESID 155 (S): N 113.770 113.770 117.462 -3.692 RESID 155 (S): HA 4.515 4.515 4.595 -0.080 RESID 155 (S): C 175.610 175.610 174.203 1.407 RESID 155 (S): CA 57.450 57.450 57.616 -0.166 RESID 155 (S): CB 64.370 64.370 63.158 1.212 RESID 155 (S): H 7.110 7.110 8.254 -1.144 RESID 156 (V): N 121.740 121.740 127.800 -6.060 RESID 156 (V): HA 4.447 4.447 4.249 0.198 RESID 156 (V): C 177.090 177.090 176.453 0.637 RESID 156 (V): CA 57.340 57.340 61.584 -4.244 RESID 156 (V): CB 31.770 31.770 31.623 0.147 RESID 156 (V): H 9.150 9.150 8.722 0.428 RESID 157 (V): N 117.050 117.050 120.592 -3.542 RESID 157 (V): HA 4.173 4.173 3.923 0.250 RESID 157 (V): C 174.660 174.660 176.468 -1.808 RESID 157 (V): CA 62.346 62.346 64.117 -1.771 RESID 157 (V): CB 33.129 33.129 31.994 1.135 RESID 157 (V): H 7.500 7.500 7.761 -0.261 RESID 158 (L): N 120.750 120.750 116.833 3.917 RESID 158 (L): HA 4.979 4.979 4.435 0.544 RESID 158 (L): C 175.570 175.570 176.006 -0.436 RESID 158 (L): CA 52.550 52.550 53.066 -0.516 RESID 158 (L): CB 42.691 42.691 42.994 -0.303 RESID 158 (L): H 7.570 7.570 7.467 0.103 RESID 159 (E): N 119.030 119.030 121.666 -2.636 RESID 159 (E): HA 4.644 4.644 4.445 0.199 RESID 159 (E): CA 53.846 53.846 54.846 -1.000 RESID 159 (E): CB 33.838 33.838 29.803 4.035 RESID 159 (E): H 8.990 8.990 8.142 0.848 RESID 160 (L): N 125.630 125.630 125.835 -0.205 RESID 160 (L): HA 5.129 5.129 4.607 0.522 RESID 160 (L): C 178.400 178.400 176.796 1.604 RESID 160 (L): CA 53.846 53.846 54.253 -0.407 RESID 160 (L): CB 45.362 45.362 43.977 1.385 RESID 160 (L): H 8.510 8.510 7.952 0.558 RESID 161 (N): N 120.300 120.300 118.129 2.171 RESID 161 (N): HA 4.538 4.538 4.664 -0.126 RESID 161 (N): C 176.730 176.730 176.695 0.035 RESID 161 (N): CA 51.722 51.722 53.395 -1.673 RESID 161 (N): CB 37.088 37.088 40.044 -2.956 RESID 161 (N): H 8.410 8.410 8.264 0.146 RESID 162 (E): N 117.630 117.630 120.450 -2.820 RESID 162 (E): HA 3.939 3.939 4.008 -0.069 RESID 162 (E): C 176.930 176.930 176.275 0.655 RESID 162 (E): CA 60.290 60.290 59.218 1.073 RESID 162 (E): CB 29.111 29.111 29.045 0.066 RESID 162 (E): H 8.790 8.790 8.788 0.002 RESID 163 (D): N 114.240 114.240 118.471 -4.231 RESID 163 (D): HA 4.424 4.424 4.546 -0.122 RESID 163 (D): C 175.510 175.510 174.893 0.617 RESID 163 (D): CA 52.253 52.253 53.703 -1.450 RESID 163 (D): CB 40.043 40.043 39.343 0.700 RESID 163 (D): H 7.100 7.100 8.110 -1.010 RESID 164 (H): N 111.800 111.800 115.673 -3.873 RESID 164 (H): HA 4.072 4.072 4.310 -0.238 RESID 164 (H): C 172.300 172.300 174.647 -2.347 RESID 164 (H): CA 56.503 56.503 56.934 -0.431 RESID 164 (H): CB 27.286 27.286 27.606 -0.320 RESID 164 (H): H 7.590 7.590 8.272 -0.682 RESID 165 (R): N 112.090 112.090 114.146 -2.056 RESID 165 (R): HA 4.283 4.283 4.385 -0.102 RESID 165 (R): C 176.390 176.390 176.172 0.218 RESID 165 (R): CA 57.010 57.010 56.088 0.922 RESID 165 (R): CB 31.474 31.474 30.672 0.802 RESID 165 (R): H 8.140 8.140 8.076 0.064 RESID 166 (K): N 119.650 119.650 117.279 2.371 RESID 166 (K): HA 5.097 5.097 5.252 -0.155 RESID 166 (K): C 172.600 172.600 175.193 -2.593 RESID 166 (K): CA 54.460 54.460 54.610 -0.150 RESID 166 (K): CB 37.088 37.088 36.596 0.492 RESID 166 (K): H 8.260 8.260 7.523 0.737 RESID 167 (V): N 118.850 118.850 120.610 -1.760 RESID 167 (V): HA 5.393 5.393 4.516 0.877 RESID 167 (V): C 171.490 171.490 173.906 -2.416 RESID 167 (V): CA 58.470 58.470 61.533 -3.063 RESID 167 (V): CB 35.785 35.785 33.392 2.393 RESID 167 (V): H 9.300 9.300 8.917 0.383 RESID 168 (R): N 123.130 123.130 127.115 -3.985 RESID 168 (R): HA 4.922 4.922 4.456 0.466 RESID 168 (R): C 174.150 174.150 173.864 0.286 RESID 168 (R): CA 52.910 52.910 53.855 -0.945 RESID 168 (R): CB 34.134 34.134 33.578 0.556 RESID 168 (R): H 8.800 8.800 8.766 0.034 RESID 169 (R): N 121.510 121.510 122.546 -1.036 RESID 169 (R): HA 4.429 4.429 4.234 0.195 RESID 169 (R): C 177.450 177.450 176.094 1.356 RESID 169 (R): CA 55.750 55.750 54.084 1.666 RESID 169 (R): CB 31.770 31.770 30.455 1.315 RESID 169 (R): H 9.140 9.140 8.279 0.861 RESID 170 (T): N 115.680 115.680 112.322 3.358 RESID 170 (T): HA 3.886 3.886 4.254 -0.368 RESID 170 (T): CA 64.300 64.300 63.602 0.698 RESID 170 (T): CB 68.590 68.590 69.456 -0.866 RESID 170 (T): H 8.090 8.090 8.374 -0.284 RESID 171 (T): N 115.790 115.790 117.625 -1.835 RESID 171 (T): HA 4.412 4.412 4.605 -0.193 RESID 171 (T): CA 58.920 58.920 59.570 -0.650 RESID 171 (T): CB 68.720 68.720 69.572 -0.852 RESID 171 (T): H 7.640 7.640 7.999 -0.359 RESID 172 (P): HA 4.217 4.217 4.770 -0.553 RESID 172 (P): CA 59.974 59.974 63.016 -3.042 RESID 172 (P): CB 32.065 32.065 33.050 -0.985 RESID 173 (V): N 126.160 126.160 119.995 6.165 RESID 173 (V): HA 4.241 4.241 4.467 -0.226 RESID 173 (V): CA 60.060 60.060 58.240 1.820 RESID 173 (V): CB 32.065 32.065 31.354 0.711 RESID 173 (V): H 8.650 8.650 7.929 0.721 RESID 174 (P): HA 4.122 4.122 4.227 -0.105 RESID 174 (P): CA 59.383 59.383 63.284 -3.901 RESID 174 (P): CB 31.770 31.770 31.933 -0.163 RESID 175 (L): N 117.660 117.660 117.463 0.197 RESID 175 (L): HA 3.964 3.964 4.511 -0.547 RESID 175 (L): C 177.820 177.820 176.083 1.737 RESID 175 (L): CA 54.930 54.930 54.997 -0.067 RESID 175 (L): CB 41.520 41.520 42.644 -1.123 RESID 175 (L): H 7.690 7.690 7.813 -0.123 RESID 176 (F): N 126.420 126.420 113.226 13.194 RESID 176 (F): HA 4.830 4.830 5.050 -0.220 RESID 176 (F): CA 56.870 56.870 53.993 2.877 RESID 176 (F): CB 38.270 38.270 38.301 -0.031 RESID 176 (F): H 9.010 9.010 6.928 2.082 RESID 177 (P): HA 4.278 4.278 4.360 -0.082 RESID 177 (P): C 177.740 177.740 176.895 0.845 RESID 177 (P): CA 65.002 65.002 63.947 1.055 RESID 177 (P): CB 32.067 32.067 32.598 -0.531 RESID 178 (N): N 114.410 114.410 115.745 -1.335 RESID 178 (N): HA 4.582 4.582 4.701 -0.119 RESID 178 (N): C 175.590 175.590 176.234 -0.644 RESID 178 (N): CA 53.315 53.315 53.663 -0.348 RESID 178 (N): CB 37.384 37.384 38.973 -1.589 RESID 178 (N): H 8.650 8.650 8.172 0.478 RESID 179 (E): N 129.180 129.180 119.310 9.870 RESID 179 (E): HA 4.144 4.144 4.235 -0.091 RESID 179 (E): CA 57.565 57.565 57.714 -0.149 RESID 179 (E): CB 30.883 30.883 29.637 1.246 RESID 179 (E): H 7.820 7.820 8.392 -0.572 RESID 180 (N): N 119.300 119.300 117.969 1.331 RESID 180 (N): HA 4.670 4.670 4.809 -0.139 RESID 180 (N): C 174.630 174.630 175.386 -0.756 RESID 180 (N): CA 52.890 52.890 52.935 -0.045 RESID 180 (N): CB 38.861 38.861 37.982 0.879 RESID 180 (N): H 8.330 8.330 8.133 0.197 RESID 181 (L): N 123.830 123.830 122.619 1.211 RESID 181 (L): HA 4.547 4.547 4.387 0.160 RESID 181 (L): CA 52.980 52.980 57.770 -4.790 RESID 181 (L): CB 41.520 41.520 40.484 1.036 RESID 181 (L): H 8.140 8.140 7.828 0.312 RESID 182 (P): C 176.300 176.300 177.454 -1.154 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.011 ----- RESID 73 (G): -0.209 ----- 0.709 0.255 ----- -0.017 RESID 74 (G): -0.110 ----- 0.931 -0.390 ----- 0.099 RESID 75 (E): -2.281 -0.065 -0.272 0.833 -0.664 -0.219 RESID 76 (N): 0.010 -0.204 1.408 0.141 -1.166 0.153 RESID 77 (E): 1.498 -0.326 0.848 1.191 -1.557 -0.339 RESID 78 (R): -1.520 -0.122 0.694 -1.131 -1.044 -0.400 RESID 79 (E): 7.938 -0.037 2.830 -0.300 0.393 0.338 RESID 80 (D): 2.177 -0.244 0.766 0.089 -0.815 0.442 RESID 81 (L): -0.152 -0.203 ----- 0.524 0.467 0.389 RESID 82 (E): 1.695 -0.059 ----- 3.344 -0.212 0.625 RESID 84 (E): -5.203 -0.264 -0.600 -0.301 ----- -0.296 RESID 85 (W): -0.186 -0.324 -1.308 3.144 -1.067 0.031 RESID 86 (K): -1.282 -0.161 ----- -2.700 1.039 -1.093 RESID 87 (P): ----- -1.311 ----- 3.021 -1.982 ----- RESID 88 (P): ----- -0.488 -1.173 2.308 -0.072 ----- RESID 89 (D): -0.578 -0.221 -1.392 0.233 0.309 -0.421 RESID 90 (E): -3.548 -0.055 0.699 0.742 0.614 -0.284 RESID 91 (E): -0.448 -0.033 -0.288 -0.011 -0.159 -0.367 RESID 92 (L): 2.744 -0.058 0.508 1.155 -0.535 -0.015 RESID 93 (I): -2.677 -0.204 0.465 1.138 0.363 0.730 RESID 94 (K): -2.101 -0.148 -0.260 -0.355 -1.251 -1.087 RESID 95 (K): -3.567 0.094 1.520 0.285 0.785 0.186 RESID 96 (L): 0.259 -0.095 -0.866 0.521 1.181 0.685 RESID 97 (V): 0.484 -0.353 0.657 2.053 -0.043 0.730 RESID 98 (D): -0.850 -0.037 0.874 -0.289 -0.517 0.378 RESID 99 (Q): -0.123 -0.129 -0.088 -0.801 0.647 -0.248 RESID 100 (I): -2.119 1.950 0.923 2.526 0.231 1.322 RESID 101 (E): -0.172 -0.241 2.447 1.831 -1.357 1.452 RESID 102 (F): 1.279 -0.150 1.490 2.047 -3.125 0.229 RESID 103 (Y): 1.129 -0.593 0.614 3.424 -0.210 -0.653 RESID 104 (F): -7.140 -0.311 -0.888 2.167 0.545 -0.849 RESID 105 (S): 1.429 0.269 -0.239 0.733 0.408 0.524 RESID 106 (D): -0.364 0.275 0.241 1.286 -0.683 0.749 RESID 107 (E): -1.356 -0.497 0.635 1.055 -0.144 0.097 RESID 108 (N): -1.463 -0.228 0.326 1.979 0.409 -0.553 RESID 109 (L): -1.478 -0.253 -2.581 -0.050 0.130 0.640 RESID 110 (E): -3.660 -1.651 -0.258 -0.272 -0.553 -0.566 RESID 111 (K): -1.939 -0.109 -0.243 -0.807 0.522 -0.333 RESID 112 (D): 3.152 0.410 -2.683 0.195 -0.391 -0.159 RESID 113 (A): 3.315 0.108 1.696 -0.059 0.340 0.049 RESID 114 (F): 5.248 -0.109 1.530 2.682 0.940 0.612 RESID 115 (L): 1.354 0.013 1.270 0.576 -1.149 0.779 RESID 116 (L): 1.655 -0.143 -1.360 0.914 0.016 1.367 RESID 117 (K): -2.708 -0.263 1.542 0.260 -0.599 -0.446 RESID 118 (H): 0.362 -0.389 ----- 2.727 0.250 -0.759 RESID 119 (V): 3.248 0.004 ----- -3.194 -0.200 -0.179 RESID 124 (L): -1.889 -1.024 ----- -2.279 0.951 -0.820 RESID 125 (G): 4.230 ----- ----- 1.109 ----- 0.193 RESID 126 (Y): ----- -0.076 1.023 -1.034 ----- ----- RESID 127 (V): -0.207 -0.014 ----- -1.453 2.847 1.084 RESID 128 (S): -3.198 0.014 0.064 -0.764 -0.430 -0.278 RESID 129 (V): -0.631 -0.288 ----- 1.918 0.044 -0.388 RESID 130 (K): ----- ----- -0.125 ----- ----- ----- RESID 131 (L): 4.287 -0.192 2.330 0.619 -0.240 -0.228 RESID 132 (L): 0.390 -0.301 -2.195 0.210 0.205 -0.090 RESID 133 (T): 0.827 0.052 -2.168 -0.294 1.151 -0.070 RESID 134 (S): -1.957 0.542 1.078 1.161 2.158 0.323 RESID 135 (F): 0.510 -0.048 ----- 1.210 -2.281 0.144 RESID 136 (K): ----- -0.055 -0.013 -2.934 0.649 ----- RESID 137 (K): -3.123 0.222 1.217 0.960 -0.005 1.376 RESID 138 (V): -1.307 -0.143 0.198 0.939 -1.363 0.138 RESID 139 (K): 0.139 0.201 -0.129 -1.317 -1.726 -0.442 RESID 140 (H): -1.657 -0.037 -0.306 -0.819 1.009 -0.819 RESID 141 (L): 0.495 -0.097 ----- -1.069 -0.209 -0.013 RESID 142 (T): 4.033 -0.185 -3.997 0.966 -2.468 0.548 RESID 143 (R): 0.200 0.916 0.110 -3.024 0.547 -0.235 RESID 144 (D): 1.620 0.310 0.176 -2.257 4.499 0.126 RESID 145 (W): 5.346 0.169 -1.842 -4.053 -1.200 0.279 RESID 146 (R): 2.013 0.506 1.536 -1.236 -1.322 -0.911 RESID 147 (T): 3.672 0.684 -1.106 0.558 2.048 -0.771 RESID 148 (T): 1.425 0.038 -0.137 -0.015 -0.542 -0.446 RESID 149 (A): -3.618 -0.308 -0.549 0.562 0.094 0.181 RESID 150 (H): -3.208 -0.289 0.239 1.101 1.400 -0.239 RESID 151 (A): -4.250 -0.119 -1.518 -0.157 1.503 0.374 RESID 152 (L): -7.655 -0.200 -0.992 -0.473 0.068 0.063 RESID 153 (K): 1.932 -0.369 -1.245 -0.035 -0.913 -0.238 RESID 154 (Y): -0.507 -0.357 0.775 0.699 -1.109 0.284 RESID 155 (S): -3.692 -0.080 1.407 -0.166 1.212 -1.144 RESID 156 (V): -6.060 0.198 0.637 -4.244 0.147 0.428 RESID 157 (V): -3.542 0.250 -1.808 -1.771 1.135 -0.261 RESID 158 (L): 3.917 0.544 -0.436 -0.516 -0.303 0.103 RESID 159 (E): -2.636 0.199 ----- -1.000 4.035 0.848 RESID 160 (L): -0.205 0.522 1.604 -0.407 1.385 0.558 RESID 161 (N): 2.171 -0.126 0.035 -1.673 -2.956 0.146 RESID 162 (E): -2.820 -0.069 0.655 1.073 0.066 0.002 RESID 163 (D): -4.231 -0.122 0.617 -1.450 0.700 -1.010 RESID 164 (H): -3.873 -0.238 -2.347 -0.431 -0.320 -0.682 RESID 165 (R): -2.056 -0.102 0.218 0.922 0.802 0.064 RESID 166 (K): 2.371 -0.155 -2.593 -0.150 0.492 0.737 RESID 167 (V): -1.760 0.877 -2.416 -3.063 2.393 0.383 RESID 168 (R): -3.985 0.466 0.286 -0.945 0.556 0.034 RESID 169 (R): -1.036 0.195 1.356 1.666 1.315 0.861 RESID 170 (T): 3.358 -0.368 ----- 0.698 -0.866 -0.284 RESID 171 (T): -1.835 -0.193 ----- -0.650 -0.852 -0.359 RESID 172 (P): ----- -0.553 ----- -3.042 -0.985 ----- RESID 173 (V): 6.165 -0.226 ----- 1.820 0.711 0.721 RESID 174 (P): ----- -0.105 ----- -3.901 -0.163 ----- RESID 175 (L): 0.197 -0.547 1.737 -0.067 -1.123 -0.123 RESID 176 (F): 13.194 -0.220 ----- 2.877 -0.031 2.082 RESID 177 (P): ----- -0.082 0.845 1.055 -0.531 ----- RESID 178 (N): -1.335 -0.119 -0.644 -0.348 -1.589 0.478 RESID 179 (E): 9.870 -0.091 ----- -0.149 1.246 -0.572 RESID 180 (N): 1.331 -0.139 -0.756 -0.045 0.879 0.197 RESID 181 (L): 1.211 0.160 ----- -4.790 1.036 0.312 RESID 182 (P): ----- ----- -1.154 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.293 ppm Count: 96 Average Difference: 0.059 +/- 3.310 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 107 Average Difference: 0.083 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.304 ppm Count: 84 Average Difference: -0.009 +/- 1.312 ppm DATA CS_STAT_INFO CA RMS: 1.689 ppm Count: 104 Average Difference: -0.070 +/- 1.696 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 100 Average Difference: -0.107 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 96 Average Difference: -0.062 +/- 0.607 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.573 -0.233 RESID 71 (A): CA 54.633 54.633 51.720 2.913 RESID 71 (A): CB 18.769 18.769 19.122 -0.353 RESID 72 (S): CB 71.097 71.097 63.824 7.273 RESID 73 (G): N 111.220 111.220 108.413 2.807 RESID 73 (G): C 174.830 174.830 173.424 1.406 RESID 73 (G): CA 45.362 45.362 45.156 0.206 RESID 73 (G): H 8.490 8.490 7.930 0.560 RESID 74 (G): N 108.920 108.920 110.652 -1.732 RESID 74 (G): C 174.590 174.590 174.154 0.436 RESID 74 (G): CA 44.475 44.475 44.721 -0.246 RESID 74 (G): H 8.310 8.310 8.132 0.178 RESID 75 (E): N 120.660 120.660 122.683 -2.023 RESID 75 (E): HA 4.199 4.199 4.437 -0.238 RESID 75 (E): C 176.640 176.640 176.567 0.073 RESID 75 (E): CA 57.065 57.065 56.737 0.328 RESID 75 (E): CB 29.702 29.702 30.644 -0.942 RESID 75 (E): H 8.520 8.520 8.751 -0.231 RESID 76 (N): N 118.870 118.870 117.717 1.153 RESID 76 (N): HA 4.611 4.611 4.756 -0.145 RESID 76 (N): C 175.310 175.310 174.038 1.272 RESID 76 (N): CA 53.315 53.315 53.496 -0.181 RESID 76 (N): CB 38.441 38.441 39.024 -0.583 RESID 76 (N): H 8.510 8.510 8.159 0.351 RESID 77 (E): N 121.120 121.120 120.253 0.867 RESID 77 (E): HA 4.217 4.217 4.386 -0.169 RESID 77 (E): C 176.880 176.880 174.419 2.461 RESID 77 (E): CA 56.920 56.920 57.142 -0.222 RESID 77 (E): CB 29.997 29.997 31.568 -1.571 RESID 77 (E): H 8.310 8.310 7.810 0.500 RESID 78 (R): N 121.400 121.400 123.248 -1.848 RESID 78 (R): HA 4.278 4.278 4.564 -0.286 RESID 78 (R): C 176.390 176.390 175.135 1.255 RESID 78 (R): CA 56.220 56.220 56.877 -0.657 RESID 78 (R): CB 30.293 30.293 31.671 -1.378 RESID 78 (R): H 8.290 8.290 8.811 -0.521 RESID 79 (E): N 122.330 122.330 116.698 5.632 RESID 79 (E): HA 4.234 4.234 4.554 -0.320 RESID 79 (E): C 177.750 177.750 174.929 2.821 RESID 79 (E): CA 56.590 56.590 56.487 0.103 RESID 79 (E): CB 30.130 30.130 30.326 -0.196 RESID 79 (E): H 8.500 8.500 8.013 0.487 RESID 80 (D): N 121.420 121.420 119.492 1.928 RESID 80 (D): HA 4.558 4.558 4.758 -0.200 RESID 80 (D): C 176.220 176.220 174.663 1.557 RESID 80 (D): CA 54.250 54.250 54.187 0.063 RESID 80 (D): CB 40.930 40.930 41.758 -0.828 RESID 80 (D): H 8.470 8.470 8.192 0.278 RESID 81 (L): N 122.090 122.090 121.958 0.132 RESID 81 (L): HA 4.279 4.279 4.647 -0.368 RESID 81 (L): CA 55.120 55.120 54.157 0.962 RESID 81 (L): CB 42.407 42.407 40.861 1.546 RESID 81 (L): H 8.130 8.130 7.910 0.220 RESID 82 (E): N 121.387 121.387 123.498 -2.111 RESID 82 (E): HA 4.286 4.286 4.473 -0.187 RESID 82 (E): CA 58.769 58.769 56.589 2.180 RESID 82 (E): CB 29.997 29.997 31.255 -1.258 RESID 82 (E): H 8.395 8.395 8.692 -0.297 RESID 84 (E): N 122.202 122.202 124.676 -2.474 RESID 84 (E): HA 4.233 4.233 4.504 -0.271 RESID 84 (E): C 174.970 174.970 175.796 -0.826 RESID 84 (E): CA 55.769 55.769 55.743 0.026 RESID 84 (E): H 8.441 8.441 8.614 -0.173 RESID 85 (W): N 125.675 125.675 123.606 2.069 RESID 85 (W): HA 4.199 4.199 4.580 -0.381 RESID 85 (W): C 174.920 174.920 176.013 -1.093 RESID 85 (W): CA 59.159 59.159 57.208 1.951 RESID 85 (W): CB 28.879 28.879 29.845 -0.966 RESID 85 (W): H 8.384 8.384 8.360 0.024 RESID 86 (K): N 127.860 127.860 128.600 -0.740 RESID 86 (K): HA 4.177 4.177 4.176 0.001 RESID 86 (K): CA 52.090 52.090 54.508 -2.418 RESID 86 (K): CB 33.543 33.543 32.578 0.965 RESID 86 (K): H 7.190 7.190 8.052 -0.862 RESID 87 (P): HA 3.192 3.192 4.135 -0.943 RESID 87 (P): CA 64.610 64.610 61.720 2.890 RESID 87 (P): CB 29.702 29.702 31.265 -1.563 RESID 88 (P): HA 3.826 3.826 4.635 -0.809 RESID 88 (P): C 174.710 174.710 175.498 -0.788 RESID 88 (P): CA 64.906 64.906 62.159 2.747 RESID 88 (P): CB 32.065 32.065 33.446 -1.381 RESID 89 (D): N 117.210 117.210 120.175 -2.965 RESID 89 (D): HA 4.417 4.417 4.756 -0.339 RESID 89 (D): C 175.760 175.760 177.214 -1.454 RESID 89 (D): CA 52.784 52.784 53.649 -0.865 RESID 89 (D): CB 41.628 41.628 43.418 -1.790 RESID 89 (D): H 7.890 7.890 8.509 -0.619 RESID 90 (E): N 117.530 117.530 122.604 -5.074 RESID 90 (E): HA 3.701 3.701 3.923 -0.222 RESID 90 (E): C 178.630 178.630 177.784 0.846 RESID 90 (E): CA 60.230 60.230 59.492 0.738 RESID 90 (E): CB 29.411 29.411 29.075 0.336 RESID 90 (E): H 8.560 8.560 8.934 -0.374 RESID 91 (E): N 119.410 119.410 120.672 -1.262 RESID 91 (E): HA 3.977 3.977 4.084 -0.107 RESID 91 (E): C 178.650 178.650 178.937 -0.287 RESID 91 (E): CA 59.159 59.159 59.094 0.065 RESID 91 (E): CB 28.847 28.847 29.092 -0.245 RESID 91 (E): H 8.210 8.210 8.617 -0.407 RESID 92 (L): N 122.690 122.690 120.078 2.612 RESID 92 (L): HA 4.141 4.141 4.239 -0.098 RESID 92 (L): C 178.980 178.980 178.424 0.556 RESID 92 (L): CA 57.565 57.565 56.872 0.693 RESID 92 (L): CB 40.930 40.930 41.597 -0.667 RESID 92 (L): H 7.900 7.900 7.673 0.227 RESID 93 (I): N 118.640 118.640 121.435 -2.795 RESID 93 (I): HA 3.440 3.440 3.683 -0.243 RESID 93 (I): C 178.500 178.500 178.153 0.347 RESID 93 (I): CA 66.770 66.770 65.596 1.174 RESID 93 (I): CB 37.910 37.910 37.695 0.215 RESID 93 (I): H 8.390 8.390 7.615 0.775 RESID 94 (K): N 117.950 117.950 119.573 -1.623 RESID 94 (K): HA 3.841 3.841 4.101 -0.260 RESID 94 (K): C 178.660 178.660 179.221 -0.561 RESID 94 (K): CA 59.540 59.540 59.610 -0.070 RESID 94 (K): CB 30.980 30.980 32.222 -1.242 RESID 94 (K): H 7.560 7.560 8.396 -0.836 RESID 95 (K): N 116.640 116.640 119.768 -3.128 RESID 95 (K): HA 4.094 4.094 4.078 0.016 RESID 95 (K): C 180.510 180.510 179.061 1.449 RESID 95 (K): CA 59.750 59.750 59.597 0.153 RESID 95 (K): CB 33.247 33.247 32.367 0.880 RESID 95 (K): H 7.660 7.660 7.370 0.290 RESID 96 (L): N 120.810 120.810 120.245 0.565 RESID 96 (L): HA 3.914 3.914 4.016 -0.102 RESID 96 (L): C 178.490 178.490 179.320 -0.830 RESID 96 (L): CA 58.590 58.590 58.258 0.332 RESID 96 (L): CB 43.293 43.293 42.146 1.147 RESID 96 (L): H 8.510 8.510 7.876 0.634 RESID 97 (V): N 119.720 119.720 119.330 0.390 RESID 97 (V): HA 3.250 3.250 3.590 -0.340 RESID 97 (V): C 177.990 177.990 176.761 1.229 RESID 97 (V): CA 68.189 68.189 66.391 1.798 RESID 97 (V): CB 31.179 31.179 31.850 -0.671 RESID 97 (V): H 8.840 8.840 8.143 0.697 RESID 98 (D): N 117.970 117.970 118.630 -0.660 RESID 98 (D): HA 4.345 4.345 4.424 -0.079 RESID 98 (D): C 179.880 179.880 178.706 1.174 RESID 98 (D): CA 57.034 57.034 56.900 0.134 RESID 98 (D): CB 40.035 40.035 40.676 -0.641 RESID 98 (D): H 8.420 8.420 7.899 0.521 RESID 99 (Q): N 118.030 118.030 118.398 -0.368 RESID 99 (Q): HA 4.045 4.045 4.193 -0.148 RESID 99 (Q): C 177.980 177.980 178.745 -0.765 RESID 99 (Q): CA 57.600 57.600 58.894 -1.294 RESID 99 (Q): CB 29.406 29.406 28.933 0.473 RESID 99 (Q): H 7.920 7.920 8.218 -0.298 RESID 100 (I): N 119.140 119.140 120.814 -1.674 RESID 100 (I): HA 4.069 4.069 4.156 -0.087 RESID 100 (I): C 178.690 178.690 178.271 0.419 RESID 100 (I): CA 65.190 65.190 63.851 1.339 RESID 100 (I): CB 36.497 36.497 36.588 -0.091 RESID 100 (I): H 8.660 8.660 7.489 1.171 RESID 101 (E): N 119.410 119.410 119.135 0.275 RESID 101 (E): HA 3.856 3.856 3.833 0.023 RESID 101 (E): C 180.210 180.210 177.875 2.335 RESID 101 (E): CA 61.400 61.400 59.600 1.800 RESID 101 (E): CB 28.224 28.224 29.667 -1.443 RESID 101 (E): H 9.220 9.220 7.857 1.363 RESID 102 (F): N 118.190 118.190 117.370 0.820 RESID 102 (F): HA 4.247 4.247 4.479 -0.232 RESID 102 (F): C 179.540 179.540 177.975 1.565 RESID 102 (F): CA 62.346 62.346 60.070 2.276 RESID 102 (F): CB 37.379 37.379 40.021 -2.642 RESID 102 (F): H 7.720 7.720 7.630 0.090 RESID 103 (Y): N 120.220 120.220 123.879 -3.659 RESID 103 (Y): HA 4.248 4.248 4.407 -0.159 RESID 103 (Y): C 176.620 176.620 176.650 -0.030 RESID 103 (Y): CA 59.159 59.159 60.840 -1.681 RESID 103 (Y): CB 36.316 36.316 38.259 -1.943 RESID 103 (Y): H 7.860 7.860 8.641 -0.781 RESID 104 (F): N 112.310 112.310 113.721 -1.411 RESID 104 (F): HA 4.257 4.257 3.669 0.588 RESID 104 (F): C 173.850 173.850 174.896 -1.046 RESID 104 (F): CA 59.500 59.500 55.283 4.217 RESID 104 (F): CB 40.339 40.339 37.538 2.801 RESID 104 (F): H 7.530 7.530 7.515 0.015 RESID 105 (S): N 117.570 117.570 118.265 -0.695 RESID 105 (S): HA 4.299 4.299 3.739 0.560 RESID 105 (S): C 174.770 174.770 174.761 0.009 RESID 105 (S): CA 58.720 58.720 58.362 0.358 RESID 105 (S): CB 64.680 64.680 64.344 0.337 RESID 105 (S): H 7.700 7.700 7.149 0.551 RESID 106 (D): N 123.930 123.930 124.526 -0.596 RESID 106 (D): HA 4.355 4.355 4.203 0.152 RESID 106 (D): C 178.370 178.370 178.301 0.069 RESID 106 (D): CA 58.530 58.530 57.073 1.457 RESID 106 (D): CB 39.504 39.504 39.923 -0.419 RESID 106 (D): H 9.350 9.350 8.536 0.814 RESID 107 (E): N 117.090 117.090 117.027 0.063 RESID 107 (E): HA 3.875 3.875 4.277 -0.402 RESID 107 (E): C 178.540 178.540 177.339 1.201 RESID 107 (E): CA 59.159 59.159 58.209 0.950 RESID 107 (E): CB 28.879 28.879 28.894 -0.015 RESID 107 (E): H 8.510 8.510 8.653 -0.143 RESID 108 (N): N 114.920 114.920 116.291 -1.371 RESID 108 (N): HA 4.395 4.395 4.650 -0.255 RESID 108 (N): C 177.350 177.350 176.353 0.997 RESID 108 (N): CA 56.503 56.503 54.164 2.339 RESID 108 (N): CB 40.035 40.035 38.893 1.142 RESID 108 (N): H 7.370 7.370 7.810 -0.440 RESID 109 (L): N 119.790 119.790 119.317 0.473 RESID 109 (L): HA 3.832 3.832 3.982 -0.150 RESID 109 (L): C 176.640 176.640 178.982 -2.342 RESID 109 (L): CA 58.380 58.380 57.752 0.628 RESID 109 (L): CB 41.816 41.816 42.024 -0.208 RESID 109 (L): H 8.810 8.810 8.009 0.801 RESID 110 (E): N 114.190 114.190 118.820 -4.630 RESID 110 (E): HA 2.753 2.753 4.310 -1.557 RESID 110 (E): C 177.170 177.170 177.396 -0.226 RESID 110 (E): CA 58.610 58.610 59.077 -0.467 RESID 110 (E): CB 28.879 28.879 29.292 -0.413 RESID 110 (E): H 7.260 7.260 7.780 -0.520 RESID 111 (K): N 114.020 114.020 116.090 -2.070 RESID 111 (K): HA 4.369 4.369 4.543 -0.174 RESID 111 (K): C 176.160 176.160 175.507 0.653 RESID 111 (K): CA 55.440 55.440 55.595 -0.155 RESID 111 (K): CB 33.838 33.838 32.818 1.020 RESID 111 (K): H 6.950 6.950 7.706 -0.756 RESID 112 (D): N 123.600 123.600 121.296 2.304 RESID 112 (D): HA 4.424 4.424 3.800 0.624 RESID 112 (D): C 173.950 173.950 175.176 -1.226 RESID 112 (D): CA 52.800 52.800 53.450 -0.650 RESID 112 (D): CB 40.035 40.035 41.505 -1.470 RESID 112 (D): H 7.850 7.850 8.049 -0.199 RESID 113 (A): N 126.190 126.190 121.607 4.583 RESID 113 (A): HA 4.013 4.013 4.087 -0.074 RESID 113 (A): C 180.040 180.040 178.679 1.361 RESID 113 (A): CA 54.909 54.909 54.122 0.787 RESID 113 (A): CB 18.769 18.769 18.445 0.324 RESID 113 (A): H 7.930 7.930 8.107 -0.177 RESID 114 (F): N 117.990 117.990 116.144 1.846 RESID 114 (F): HA 4.206 4.206 4.348 -0.142 RESID 114 (F): C 177.330 177.330 176.613 0.717 RESID 114 (F): CA 61.230 61.230 58.713 2.517 RESID 114 (F): CB 38.972 38.972 37.914 1.058 RESID 114 (F): H 8.270 8.270 6.974 1.296 RESID 115 (L): N 120.710 120.710 119.176 1.534 RESID 115 (L): HA 3.932 3.932 3.969 -0.037 RESID 115 (L): C 179.100 179.100 177.286 1.814 RESID 115 (L): CA 57.370 57.370 55.996 1.374 RESID 115 (L): CB 41.816 41.816 42.190 -0.374 RESID 115 (L): H 7.910 7.910 7.096 0.814 RESID 116 (L): N 119.340 119.340 117.015 2.325 RESID 116 (L): HA 3.886 3.886 4.170 -0.284 RESID 116 (L): C 178.210 178.210 179.305 -1.095 RESID 116 (L): CA 58.120 58.120 57.750 0.370 RESID 116 (L): CB 40.930 40.930 42.516 -1.586 RESID 116 (L): H 8.560 8.560 7.321 1.239 RESID 117 (K): N 116.530 116.530 119.193 -2.663 RESID 117 (K): HA 3.849 3.849 3.982 -0.133 RESID 117 (K): C 179.500 179.500 178.651 0.849 RESID 117 (K): CA 59.620 59.620 59.093 0.527 RESID 117 (K): CB 31.474 31.474 32.071 -0.597 RESID 117 (K): H 7.700 7.700 7.694 0.006 RESID 118 (H): N 117.150 117.150 118.069 -0.919 RESID 118 (H): HA 3.943 3.943 4.304 -0.361 RESID 118 (H): CA 61.283 61.283 58.239 3.044 RESID 118 (H): CB 30.473 30.473 29.962 0.511 RESID 118 (H): H 7.120 7.120 7.882 -0.762 RESID 119 (V): N 120.888 120.888 113.135 7.753 RESID 119 (V): HA 3.888 3.888 3.720 0.168 RESID 119 (V): CA 61.451 61.451 64.986 -3.535 RESID 119 (V): CB 32.065 32.065 31.891 0.174 RESID 119 (V): H 8.005 8.005 7.663 0.342 RESID 124 (L): N 118.519 118.519 123.451 -4.932 RESID 124 (L): HA 3.095 3.095 4.002 -0.907 RESID 124 (L): CA 54.065 54.065 56.484 -2.419 RESID 124 (L): CB 42.407 42.407 42.234 0.173 RESID 124 (L): H 7.413 7.413 8.439 -1.026 RESID 125 (G): N 108.897 108.897 102.609 6.288 RESID 125 (G): CA 45.953 45.953 44.534 1.419 RESID 125 (G): H 8.100 8.100 7.727 0.373 RESID 126 (Y): HA 4.464 4.464 4.622 -0.158 RESID 126 (Y): C 176.920 176.920 174.745 2.175 RESID 126 (Y): CA 56.428 56.428 56.056 0.372 RESID 127 (V): N 120.600 120.600 122.613 -2.013 RESID 127 (V): HA 4.188 4.188 4.381 -0.193 RESID 127 (V): CA 60.810 60.810 60.799 0.011 RESID 127 (V): CB 35.611 35.611 32.246 3.365 RESID 127 (V): H 9.640 9.640 8.622 1.018 RESID 128 (S): N 119.600 119.600 123.881 -4.281 RESID 128 (S): HA 4.429 4.429 4.443 -0.014 RESID 128 (S): C 175.780 175.780 176.086 -0.306 RESID 128 (S): CA 58.180 58.180 58.659 -0.479 RESID 128 (S): CB 63.260 63.260 62.886 0.374 RESID 128 (S): H 8.630 8.630 8.990 -0.360 RESID 129 (V): N 129.140 129.140 126.755 2.385 RESID 129 (V): HA 3.586 3.586 3.625 -0.039 RESID 129 (V): CA 66.390 66.390 65.577 0.813 RESID 129 (V): CB 31.770 31.770 31.775 -0.005 RESID 129 (V): H 8.800 8.800 9.077 -0.277 RESID 130 (K): C 178.830 178.830 177.928 0.902 RESID 131 (L): N 122.480 122.480 118.158 4.322 RESID 131 (L): HA 3.959 3.959 4.371 -0.412 RESID 131 (L): C 180.140 180.140 178.523 1.617 RESID 131 (L): CA 58.060 58.060 57.611 0.449 RESID 131 (L): CB 41.520 41.520 42.587 -1.067 RESID 131 (L): H 7.470 7.470 7.890 -0.420 RESID 132 (L): N 118.680 118.680 114.964 3.716 RESID 132 (L): HA 3.954 3.954 4.382 -0.428 RESID 132 (L): C 177.580 177.580 178.691 -1.111 RESID 132 (L): CA 58.096 58.096 56.678 1.418 RESID 132 (L): CB 41.628 41.628 39.937 1.691 RESID 132 (L): H 7.470 7.470 7.545 -0.075 RESID 133 (T): N 112.120 112.120 115.555 -3.435 RESID 133 (T): HA 3.938 3.938 3.959 -0.021 RESID 133 (T): C 172.470 172.470 173.966 -1.496 RESID 133 (T): CA 65.560 65.560 66.039 -0.479 RESID 133 (T): CB 69.490 69.490 68.548 0.942 RESID 133 (T): H 7.520 7.520 7.534 -0.014 RESID 134 (S): N 113.230 113.230 114.523 -1.293 RESID 134 (S): HA 4.401 4.401 3.628 0.773 RESID 134 (S): C 174.450 174.450 172.547 1.903 RESID 134 (S): CA 58.730 58.730 55.802 2.928 RESID 134 (S): CB 64.471 64.471 62.694 1.777 RESID 134 (S): H 7.370 7.370 7.206 0.164 RESID 135 (F): N 124.420 124.420 124.343 0.077 RESID 135 (F): HA 4.604 4.604 4.427 0.177 RESID 135 (F): CA 56.280 56.280 55.475 0.805 RESID 135 (F): CB 37.910 37.910 39.357 -1.447 RESID 135 (F): H 7.550 7.550 7.409 0.141 RESID 136 (K): HA 3.720 3.720 3.727 -0.007 RESID 136 (K): C 178.200 178.200 177.857 0.343 RESID 136 (K): CA 57.315 57.315 60.107 -2.792 RESID 136 (K): CB 32.656 32.656 32.114 0.542 RESID 137 (K): N 113.900 113.900 115.639 -1.739 RESID 137 (K): HA 4.091 4.091 3.757 0.334 RESID 137 (K): C 178.280 178.280 177.725 0.555 RESID 137 (K): CA 58.790 58.790 58.468 0.322 RESID 137 (K): CB 31.770 31.770 31.355 0.415 RESID 137 (K): H 7.990 7.990 6.828 1.162 RESID 138 (V): N 118.460 118.460 118.754 -0.294 RESID 138 (V): HA 3.740 3.740 3.816 -0.076 RESID 138 (V): C 177.590 177.590 178.261 -0.671 RESID 138 (V): CA 66.010 66.010 64.850 1.159 RESID 138 (V): CB 31.179 31.179 31.695 -0.516 RESID 138 (V): H 7.840 7.840 7.620 0.220 RESID 139 (K): N 119.470 119.470 119.358 0.112 RESID 139 (K): HA 4.662 4.662 4.490 0.172 RESID 139 (K): C 177.520 177.520 177.743 -0.223 RESID 139 (K): CA 58.270 58.270 59.185 -0.915 RESID 139 (K): CB 30.588 30.588 32.481 -1.893 RESID 139 (K): H 7.800 7.800 8.313 -0.513 RESID 140 (H): N 114.770 114.770 117.220 -2.450 RESID 140 (H): HA 4.396 4.396 4.314 0.082 RESID 140 (H): C 176.060 176.060 176.654 -0.594 RESID 140 (H): CA 57.034 57.034 58.317 -1.283 RESID 140 (H): CB 30.473 30.473 29.636 0.837 RESID 140 (H): H 7.220 7.220 7.671 -0.451 RESID 141 (L): N 119.310 119.310 117.978 1.332 RESID 141 (L): HA 4.237 4.237 4.089 0.148 RESID 141 (L): CA 55.790 55.790 56.962 -1.172 RESID 141 (L): CB 42.998 42.998 42.442 0.556 RESID 141 (L): H 7.990 7.990 7.535 0.455 RESID 142 (T): N 113.150 113.150 106.841 6.309 RESID 142 (T): HA 4.414 4.414 4.357 0.057 RESID 142 (T): C 169.770 169.770 172.764 -2.994 RESID 142 (T): CA 61.770 61.770 61.232 0.538 RESID 142 (T): CB 69.040 69.040 69.952 -0.912 RESID 142 (T): H 8.280 8.280 7.561 0.719 RESID 143 (R): N 120.030 120.030 120.923 -0.893 RESID 143 (R): HA 4.627 4.627 3.775 0.852 RESID 143 (R): C 176.220 176.220 175.445 0.775 RESID 143 (R): CA 54.480 54.480 55.673 -1.193 RESID 143 (R): CB 30.588 30.588 30.061 0.527 RESID 143 (R): H 8.210 8.210 8.253 -0.043 RESID 144 (D): N 123.740 123.740 119.838 3.902 RESID 144 (D): HA 4.870 4.870 4.656 0.214 RESID 144 (D): C 176.740 176.740 177.099 -0.359 RESID 144 (D): CA 52.680 52.680 53.138 -0.458 RESID 144 (D): CB 43.589 43.589 40.269 3.320 RESID 144 (D): H 8.510 8.510 8.082 0.428 RESID 145 (W): N 127.670 127.670 120.919 6.751 RESID 145 (W): HA 4.524 4.524 4.467 0.057 RESID 145 (W): C 176.500 176.500 177.883 -1.383 RESID 145 (W): CA 56.133 56.133 58.595 -2.462 RESID 145 (W): CB 27.633 27.633 28.571 -0.938 RESID 145 (W): H 8.880 8.880 7.921 0.959 RESID 146 (R): N 121.190 121.190 116.056 5.134 RESID 146 (R): HA 4.724 4.724 3.661 1.063 RESID 146 (R): C 180.660 180.660 177.260 3.400 RESID 146 (R): CA 58.630 58.630 58.653 -0.023 RESID 146 (R): CB 27.929 27.929 28.088 -0.159 RESID 146 (R): H 7.640 7.640 8.222 -0.582 RESID 147 (T): N 120.360 120.360 111.298 9.062 RESID 147 (T): HA 4.694 4.694 4.593 0.101 RESID 147 (T): C 175.110 175.110 176.037 -0.927 RESID 147 (T): CA 67.658 67.658 65.702 1.956 RESID 147 (T): CB 70.314 70.314 68.344 1.970 RESID 147 (T): H 7.790 7.790 7.174 0.616 RESID 148 (T): N 118.990 118.990 120.040 -1.050 RESID 148 (T): HA 4.175 4.175 4.088 0.087 RESID 148 (T): C 175.730 175.730 176.136 -0.406 RESID 148 (T): CA 66.910 66.910 67.521 -0.611 RESID 148 (T): CB 68.474 68.474 68.390 0.084 RESID 148 (T): H 7.520 7.520 7.388 0.132 RESID 149 (A): N 120.840 120.840 123.875 -3.035 RESID 149 (A): HA 3.836 3.836 4.157 -0.321 RESID 149 (A): C 178.510 178.510 179.312 -0.802 RESID 149 (A): CA 55.971 55.971 54.868 1.103 RESID 149 (A): CB 18.474 18.474 18.476 -0.002 RESID 149 (A): H 8.750 8.750 7.446 1.304 RESID 150 (H): N 115.430 115.430 118.367 -2.937 RESID 150 (H): HA 3.972 3.972 4.404 -0.432 RESID 150 (H): C 177.730 177.730 177.713 0.017 RESID 150 (H): CA 60.221 60.221 58.449 1.772 RESID 150 (H): CB 31.535 31.535 30.113 1.422 RESID 150 (H): H 7.800 7.800 7.859 -0.059 RESID 151 (A): N 117.280 117.280 122.389 -5.109 RESID 151 (A): HA 4.148 4.148 4.336 -0.188 RESID 151 (A): C 178.660 178.660 179.943 -1.283 RESID 151 (A): CA 54.990 54.990 55.327 -0.337 RESID 151 (A): CB 19.849 19.849 18.404 1.445 RESID 151 (A): H 8.160 8.160 8.898 -0.738 RESID 152 (L): N 112.510 112.510 118.281 -5.771 RESID 152 (L): HA 3.840 3.840 4.044 -0.204 RESID 152 (L): C 178.260 178.260 179.269 -1.009 RESID 152 (L): CA 56.750 56.750 57.291 -0.541 RESID 152 (L): CB 41.225 41.225 41.198 0.027 RESID 152 (L): H 7.830 7.830 7.695 0.135 RESID 153 (K): N 120.530 120.530 117.787 2.743 RESID 153 (K): HA 3.715 3.715 3.724 -0.009 RESID 153 (K): C 177.240 177.240 177.236 0.004 RESID 153 (K): CA 59.120 59.120 58.680 0.440 RESID 153 (K): CB 31.179 31.179 31.967 -0.788 RESID 153 (K): H 7.500 7.500 7.455 0.045 RESID 154 (Y): N 115.650 115.650 115.408 0.242 RESID 154 (Y): HA 4.223 4.223 4.676 -0.453 RESID 154 (Y): C 176.010 176.010 174.964 1.046 RESID 154 (Y): CA 58.096 58.096 56.598 1.498 RESID 154 (Y): CB 36.848 36.848 38.510 -1.662 RESID 154 (Y): H 8.020 8.020 7.314 0.706 RESID 155 (S): N 113.770 113.770 117.122 -3.352 RESID 155 (S): HA 4.515 4.515 4.691 -0.176 RESID 155 (S): C 175.610 175.610 173.975 1.635 RESID 155 (S): CA 57.450 57.450 57.564 -0.114 RESID 155 (S): CB 64.370 64.370 63.941 0.429 RESID 155 (S): H 7.110 7.110 8.419 -1.309 RESID 156 (V): N 121.740 121.740 126.054 -4.314 RESID 156 (V): HA 4.447 4.447 3.975 0.472 RESID 156 (V): C 177.090 177.090 175.881 1.209 RESID 156 (V): CA 57.340 57.340 62.263 -4.923 RESID 156 (V): CB 31.770 31.770 31.857 -0.087 RESID 156 (V): H 9.150 9.150 8.874 0.276 RESID 157 (V): N 117.050 117.050 119.352 -2.302 RESID 157 (V): HA 4.173 4.173 3.925 0.248 RESID 157 (V): C 174.660 174.660 176.238 -1.578 RESID 157 (V): CA 62.346 62.346 63.769 -1.423 RESID 157 (V): CB 33.129 33.129 31.580 1.549 RESID 157 (V): H 7.500 7.500 7.776 -0.276 RESID 158 (L): N 120.750 120.750 116.540 4.210 RESID 158 (L): HA 4.979 4.979 4.427 0.552 RESID 158 (L): C 175.570 175.570 175.858 -0.288 RESID 158 (L): CA 52.550 52.550 52.484 0.066 RESID 158 (L): CB 42.691 42.691 43.695 -1.004 RESID 158 (L): H 7.570 7.570 7.225 0.345 RESID 159 (E): N 119.030 119.030 121.684 -2.654 RESID 159 (E): HA 4.644 4.644 4.460 0.184 RESID 159 (E): CA 53.846 53.846 54.848 -1.002 RESID 159 (E): CB 33.838 33.838 29.959 3.880 RESID 159 (E): H 8.990 8.990 8.204 0.786 RESID 160 (L): N 125.630 125.630 126.811 -1.181 RESID 160 (L): HA 5.129 5.129 4.678 0.451 RESID 160 (L): C 178.400 178.400 176.815 1.585 RESID 160 (L): CA 53.846 53.846 53.818 0.028 RESID 160 (L): CB 45.362 45.362 43.464 1.898 RESID 160 (L): H 8.510 8.510 8.291 0.219 RESID 161 (N): N 120.300 120.300 120.696 -0.396 RESID 161 (N): HA 4.538 4.538 4.577 -0.039 RESID 161 (N): C 176.730 176.730 176.686 0.044 RESID 161 (N): CA 51.722 51.722 53.208 -1.486 RESID 161 (N): CB 37.088 37.088 40.395 -3.307 RESID 161 (N): H 8.410 8.410 8.376 0.034 RESID 162 (E): N 117.630 117.630 121.619 -3.989 RESID 162 (E): HA 3.939 3.939 4.003 -0.064 RESID 162 (E): C 176.930 176.930 176.738 0.192 RESID 162 (E): CA 60.290 60.290 59.144 1.146 RESID 162 (E): CB 29.111 29.111 29.068 0.043 RESID 162 (E): H 8.790 8.790 8.930 -0.140 RESID 163 (D): N 114.240 114.240 118.464 -4.224 RESID 163 (D): HA 4.424 4.424 4.663 -0.239 RESID 163 (D): C 175.510 175.510 175.347 0.163 RESID 163 (D): CA 52.253 52.253 53.715 -1.462 RESID 163 (D): CB 40.043 40.043 40.467 -0.424 RESID 163 (D): H 7.100 7.100 7.789 -0.689 RESID 164 (H): N 111.800 111.800 115.562 -3.762 RESID 164 (H): HA 4.072 4.072 4.239 -0.167 RESID 164 (H): C 172.300 172.300 174.704 -2.404 RESID 164 (H): CA 56.503 56.503 56.613 -0.110 RESID 164 (H): CB 27.286 27.286 27.664 -0.378 RESID 164 (H): H 7.590 7.590 8.219 -0.629 RESID 165 (R): N 112.090 112.090 114.038 -1.948 RESID 165 (R): HA 4.283 4.283 4.340 -0.057 RESID 165 (R): C 176.390 176.390 176.376 0.014 RESID 165 (R): CA 57.010 57.010 55.850 1.160 RESID 165 (R): CB 31.474 31.474 30.530 0.944 RESID 165 (R): H 8.140 8.140 8.463 -0.323 RESID 166 (K): N 119.650 119.650 117.113 2.537 RESID 166 (K): HA 5.097 5.097 5.201 -0.104 RESID 166 (K): C 172.600 172.600 175.334 -2.734 RESID 166 (K): CA 54.460 54.460 54.889 -0.429 RESID 166 (K): CB 37.088 37.088 36.715 0.373 RESID 166 (K): H 8.260 8.260 7.461 0.799 RESID 167 (V): N 118.850 118.850 121.521 -2.671 RESID 167 (V): HA 5.393 5.393 4.608 0.785 RESID 167 (V): C 171.490 171.490 174.018 -2.528 RESID 167 (V): CA 58.470 58.470 61.339 -2.869 RESID 167 (V): CB 35.785 35.785 33.361 2.424 RESID 167 (V): H 9.300 9.300 8.998 0.302 RESID 168 (R): N 123.130 123.130 127.299 -4.169 RESID 168 (R): HA 4.922 4.922 4.707 0.215 RESID 168 (R): C 174.150 174.150 174.427 -0.277 RESID 168 (R): CA 52.910 52.910 53.538 -0.628 RESID 168 (R): CB 34.134 34.134 34.521 -0.387 RESID 168 (R): H 8.800 8.800 9.014 -0.214 RESID 169 (R): N 121.510 121.510 121.938 -0.428 RESID 169 (R): HA 4.429 4.429 4.636 -0.207 RESID 169 (R): C 177.450 177.450 176.467 0.983 RESID 169 (R): CA 55.750 55.750 55.004 0.746 RESID 169 (R): CB 31.770 31.770 30.171 1.599 RESID 169 (R): H 9.140 9.140 8.908 0.232 RESID 170 (T): N 115.680 115.680 113.388 2.292 RESID 170 (T): HA 3.886 3.886 4.357 -0.471 RESID 170 (T): CA 64.300 64.300 63.382 0.918 RESID 170 (T): CB 68.590 68.590 69.317 -0.727 RESID 170 (T): H 8.090 8.090 8.556 -0.466 RESID 171 (T): N 115.790 115.790 116.699 -0.909 RESID 171 (T): HA 4.412 4.412 4.630 -0.218 RESID 171 (T): CA 58.920 58.920 59.273 -0.353 RESID 171 (T): CB 68.720 68.720 69.421 -0.701 RESID 171 (T): H 7.640 7.640 7.948 -0.308 RESID 172 (P): HA 4.217 4.217 4.510 -0.293 RESID 172 (P): CA 59.974 59.974 62.766 -2.792 RESID 172 (P): CB 32.065 32.065 32.778 -0.713 RESID 173 (V): N 126.160 126.160 119.604 6.556 RESID 173 (V): HA 4.241 4.241 4.525 -0.284 RESID 173 (V): CA 60.060 60.060 57.943 2.117 RESID 173 (V): CB 32.065 32.065 31.734 0.331 RESID 173 (V): H 8.650 8.650 8.085 0.565 RESID 174 (P): HA 4.122 4.122 4.232 -0.110 RESID 174 (P): CA 59.383 59.383 63.140 -3.757 RESID 174 (P): CB 31.770 31.770 31.663 0.107 RESID 175 (L): N 117.660 117.660 116.682 0.978 RESID 175 (L): HA 3.964 3.964 4.611 -0.647 RESID 175 (L): C 177.820 177.820 176.337 1.483 RESID 175 (L): CA 54.930 54.930 54.971 -0.042 RESID 175 (L): CB 41.520 41.520 42.323 -0.803 RESID 175 (L): H 7.690 7.690 7.962 -0.272 RESID 176 (F): N 126.420 126.420 111.030 15.390 RESID 176 (F): HA 4.830 4.830 5.050 -0.220 RESID 176 (F): CA 56.870 56.870 54.469 2.401 RESID 176 (F): CB 38.270 38.270 39.357 -1.087 RESID 176 (F): H 9.010 9.010 6.884 2.126 RESID 177 (P): HA 4.278 4.278 4.392 -0.114 RESID 177 (P): C 177.740 177.740 177.172 0.568 RESID 177 (P): CA 65.002 65.002 64.386 0.616 RESID 177 (P): CB 32.067 32.067 32.505 -0.438 RESID 178 (N): N 114.410 114.410 115.451 -1.041 RESID 178 (N): HA 4.582 4.582 4.715 -0.133 RESID 178 (N): C 175.590 175.590 176.478 -0.888 RESID 178 (N): CA 53.315 53.315 53.710 -0.395 RESID 178 (N): CB 37.384 37.384 38.519 -1.135 RESID 178 (N): H 8.650 8.650 8.304 0.346 RESID 179 (E): N 129.180 129.180 119.276 9.904 RESID 179 (E): HA 4.144 4.144 4.203 -0.059 RESID 179 (E): CA 57.565 57.565 57.723 -0.158 RESID 179 (E): CB 30.883 30.883 30.018 0.865 RESID 179 (E): H 7.820 7.820 8.515 -0.695 RESID 180 (N): N 119.300 119.300 114.475 4.825 RESID 180 (N): HA 4.670 4.670 4.757 -0.087 RESID 180 (N): C 174.630 174.630 173.730 0.900 RESID 180 (N): CA 52.890 52.890 53.379 -0.489 RESID 180 (N): CB 38.861 38.861 39.780 -0.919 RESID 180 (N): H 8.330 8.330 7.706 0.624 RESID 181 (L): N 123.830 123.830 124.925 -1.095 RESID 181 (L): HA 4.547 4.547 4.560 -0.013 RESID 181 (L): CA 52.980 52.980 56.387 -3.407 RESID 181 (L): CB 41.520 41.520 41.572 -0.052 RESID 181 (L): H 8.140 8.140 8.555 -0.415 RESID 182 (P): C 176.300 176.300 177.332 -1.032 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.273 ----- RESID 73 (G): 2.807 ----- 1.406 0.206 ----- 0.560 RESID 74 (G): -1.732 ----- 0.436 -0.246 ----- 0.178 RESID 75 (E): -2.023 -0.238 0.073 0.328 -0.942 -0.231 RESID 76 (N): 1.153 -0.145 1.272 -0.181 -0.583 0.351 RESID 77 (E): 0.867 -0.169 2.461 -0.222 -1.571 0.500 RESID 78 (R): -1.848 -0.286 1.255 -0.657 -1.378 -0.521 RESID 79 (E): 5.632 -0.320 2.821 0.103 -0.196 0.487 RESID 80 (D): 1.928 -0.200 1.557 0.063 -0.828 0.278 RESID 81 (L): 0.132 -0.368 ----- 0.962 1.546 0.220 RESID 82 (E): -2.111 -0.187 ----- 2.180 -1.258 -0.297 RESID 84 (E): -2.474 -0.271 -0.826 0.026 ----- -0.173 RESID 85 (W): 2.069 -0.381 -1.093 1.951 -0.966 0.024 RESID 86 (K): -0.740 0.001 ----- -2.418 0.965 -0.862 RESID 87 (P): ----- -0.943 ----- 2.890 -1.563 ----- RESID 88 (P): ----- -0.809 -0.788 2.747 -1.381 ----- RESID 89 (D): -2.965 -0.339 -1.454 -0.865 -1.790 -0.619 RESID 90 (E): -5.074 -0.222 0.846 0.738 0.336 -0.374 RESID 91 (E): -1.262 -0.107 -0.287 0.065 -0.245 -0.407 RESID 92 (L): 2.612 -0.098 0.556 0.693 -0.667 0.227 RESID 93 (I): -2.795 -0.243 0.347 1.174 0.215 0.775 RESID 94 (K): -1.623 -0.260 -0.561 -0.070 -1.242 -0.836 RESID 95 (K): -3.128 0.016 1.449 0.153 0.880 0.290 RESID 96 (L): 0.565 -0.102 -0.830 0.332 1.147 0.634 RESID 97 (V): 0.390 -0.340 1.229 1.798 -0.671 0.697 RESID 98 (D): -0.660 -0.079 1.174 0.134 -0.641 0.521 RESID 99 (Q): -0.368 -0.148 -0.765 -1.294 0.473 -0.298 RESID 100 (I): -1.674 -0.087 0.419 1.339 -0.091 1.171 RESID 101 (E): 0.275 0.023 2.335 1.800 -1.443 1.363 RESID 102 (F): 0.820 -0.232 1.565 2.276 -2.642 0.090 RESID 103 (Y): -3.659 -0.159 -0.030 -1.681 -1.943 -0.781 RESID 104 (F): -1.411 0.588 -1.046 4.217 2.801 0.015 RESID 105 (S): -0.695 0.560 0.009 0.358 0.337 0.551 RESID 106 (D): -0.596 0.152 0.069 1.457 -0.419 0.814 RESID 107 (E): 0.063 -0.402 1.201 0.950 -0.015 -0.143 RESID 108 (N): -1.371 -0.255 0.997 2.339 1.142 -0.440 RESID 109 (L): 0.473 -0.150 -2.342 0.628 -0.208 0.801 RESID 110 (E): -4.630 -1.557 -0.226 -0.467 -0.413 -0.520 RESID 111 (K): -2.070 -0.174 0.653 -0.155 1.020 -0.756 RESID 112 (D): 2.304 0.624 -1.226 -0.650 -1.470 -0.199 RESID 113 (A): 4.583 -0.074 1.361 0.787 0.324 -0.177 RESID 114 (F): 1.846 -0.142 0.717 2.517 1.058 1.296 RESID 115 (L): 1.534 -0.037 1.814 1.374 -0.374 0.814 RESID 116 (L): 2.325 -0.284 -1.095 0.370 -1.586 1.239 RESID 117 (K): -2.663 -0.133 0.849 0.527 -0.597 0.006 RESID 118 (H): -0.919 -0.361 ----- 3.044 0.511 -0.762 RESID 119 (V): 7.753 0.168 ----- -3.535 0.174 0.342 RESID 124 (L): -4.932 -0.907 ----- -2.419 0.173 -1.026 RESID 125 (G): 6.288 ----- ----- 1.419 ----- 0.373 RESID 126 (Y): ----- -0.158 2.175 0.372 ----- ----- RESID 127 (V): -2.013 -0.193 ----- 0.011 3.365 1.018 RESID 128 (S): -4.281 -0.014 -0.306 -0.479 0.374 -0.360 RESID 129 (V): 2.385 -0.039 ----- 0.813 -0.005 -0.277 RESID 130 (K): ----- ----- 0.902 ----- ----- ----- RESID 131 (L): 4.322 -0.412 1.617 0.449 -1.067 -0.420 RESID 132 (L): 3.716 -0.428 -1.111 1.418 1.691 -0.075 RESID 133 (T): -3.435 -0.021 -1.496 -0.479 0.942 -0.014 RESID 134 (S): -1.293 0.773 1.903 2.928 1.777 0.164 RESID 135 (F): 0.077 0.177 ----- 0.805 -1.447 0.141 RESID 136 (K): ----- -0.007 0.343 -2.792 0.542 ----- RESID 137 (K): -1.739 0.334 0.555 0.322 0.415 1.162 RESID 138 (V): -0.294 -0.076 -0.671 1.159 -0.516 0.220 RESID 139 (K): 0.112 0.172 -0.223 -0.915 -1.893 -0.513 RESID 140 (H): -2.450 0.082 -0.594 -1.283 0.837 -0.451 RESID 141 (L): 1.332 0.148 ----- -1.172 0.556 0.455 RESID 142 (T): 6.309 0.057 -2.994 0.538 -0.912 0.719 RESID 143 (R): -0.893 0.852 0.775 -1.193 0.527 -0.043 RESID 144 (D): 3.902 0.214 -0.359 -0.458 3.320 0.428 RESID 145 (W): 6.751 0.057 -1.383 -2.462 -0.938 0.959 RESID 146 (R): 5.134 1.063 3.400 -0.023 -0.159 -0.582 RESID 147 (T): 9.062 0.101 -0.927 1.956 1.970 0.616 RESID 148 (T): -1.050 0.087 -0.406 -0.611 0.084 0.132 RESID 149 (A): -3.035 -0.321 -0.802 1.103 -0.002 1.304 RESID 150 (H): -2.937 -0.432 0.017 1.772 1.422 -0.059 RESID 151 (A): -5.109 -0.188 -1.283 -0.337 1.445 -0.738 RESID 152 (L): -5.771 -0.204 -1.009 -0.541 0.027 0.135 RESID 153 (K): 2.743 -0.009 0.004 0.440 -0.788 0.045 RESID 154 (Y): 0.242 -0.453 1.046 1.498 -1.662 0.706 RESID 155 (S): -3.352 -0.176 1.635 -0.114 0.429 -1.309 RESID 156 (V): -4.314 0.472 1.209 -4.923 -0.087 0.276 RESID 157 (V): -2.302 0.248 -1.578 -1.423 1.549 -0.276 RESID 158 (L): 4.210 0.552 -0.288 0.066 -1.004 0.345 RESID 159 (E): -2.654 0.184 ----- -1.002 3.880 0.786 RESID 160 (L): -1.181 0.451 1.585 0.028 1.898 0.219 RESID 161 (N): -0.396 -0.039 0.044 -1.486 -3.307 0.034 RESID 162 (E): -3.989 -0.064 0.192 1.146 0.043 -0.140 RESID 163 (D): -4.224 -0.239 0.163 -1.462 -0.424 -0.689 RESID 164 (H): -3.762 -0.167 -2.404 -0.110 -0.378 -0.629 RESID 165 (R): -1.948 -0.057 0.014 1.160 0.944 -0.323 RESID 166 (K): 2.537 -0.104 -2.734 -0.429 0.373 0.799 RESID 167 (V): -2.671 0.785 -2.528 -2.869 2.424 0.302 RESID 168 (R): -4.169 0.215 -0.277 -0.628 -0.387 -0.214 RESID 169 (R): -0.428 -0.207 0.983 0.746 1.599 0.232 RESID 170 (T): 2.292 -0.471 ----- 0.918 -0.727 -0.466 RESID 171 (T): -0.909 -0.218 ----- -0.353 -0.701 -0.308 RESID 172 (P): ----- -0.293 ----- -2.792 -0.713 ----- RESID 173 (V): 6.556 -0.284 ----- 2.117 0.331 0.565 RESID 174 (P): ----- -0.110 ----- -3.757 0.107 ----- RESID 175 (L): 0.978 -0.647 1.483 -0.042 -0.803 -0.272 RESID 176 (F): 15.390 -0.220 ----- 2.401 -1.087 2.126 RESID 177 (P): ----- -0.114 0.568 0.616 -0.438 ----- RESID 178 (N): -1.041 -0.133 -0.888 -0.395 -1.135 0.346 RESID 179 (E): 9.904 -0.059 ----- -0.158 0.865 -0.695 RESID 180 (N): 4.825 -0.087 0.900 -0.489 -0.919 0.624 RESID 181 (L): -1.095 -0.013 ----- -3.407 -0.052 -0.415 RESID 182 (P): ----- ----- -1.032 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.663 ppm Count: 96 Average Difference: -0.136 +/- 3.680 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 107 Average Difference: 0.094 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 84 Average Difference: -0.149 +/- 1.296 ppm DATA CS_STAT_INFO CA RMS: 1.589 ppm Count: 104 Average Difference: -0.156 +/- 1.589 ppm DATA CS_STAT_INFO CB RMS: 1.447 ppm Count: 100 Average Difference: -0.051 +/- 1.453 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 96 Average Difference: -0.112 +/- 0.618 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.767 -0.427 RESID 71 (A): CA 54.633 54.633 51.526 3.107 RESID 71 (A): CB 18.769 18.769 20.264 -1.495 RESID 72 (S): CB 71.097 71.097 62.657 8.440 RESID 73 (G): N 111.220 111.220 111.946 -0.726 RESID 73 (G): C 174.830 174.830 174.011 0.819 RESID 73 (G): CA 45.362 45.362 44.867 0.495 RESID 73 (G): H 8.490 8.490 8.424 0.066 RESID 74 (G): N 108.920 108.920 108.291 0.629 RESID 74 (G): C 174.590 174.590 174.016 0.574 RESID 74 (G): CA 44.475 44.475 44.608 -0.133 RESID 74 (G): H 8.310 8.310 7.994 0.316 RESID 75 (E): N 120.660 120.660 122.617 -1.957 RESID 75 (E): HA 4.199 4.199 4.306 -0.107 RESID 75 (E): C 176.640 176.640 175.508 1.132 RESID 75 (E): CA 57.065 57.065 56.388 0.677 RESID 75 (E): CB 29.702 29.702 29.514 0.188 RESID 75 (E): H 8.520 8.520 8.678 -0.158 RESID 76 (N): N 118.870 118.870 122.946 -4.076 RESID 76 (N): HA 4.611 4.611 4.732 -0.121 RESID 76 (N): C 175.310 175.310 173.487 1.823 RESID 76 (N): CA 53.315 53.315 53.646 -0.331 RESID 76 (N): CB 38.441 38.441 39.578 -1.137 RESID 76 (N): H 8.510 8.510 8.379 0.131 RESID 77 (E): N 121.120 121.120 121.348 -0.228 RESID 77 (E): HA 4.217 4.217 4.063 0.154 RESID 77 (E): C 176.880 176.880 175.520 1.360 RESID 77 (E): CA 56.920 56.920 57.498 -0.578 RESID 77 (E): CB 29.997 29.997 30.042 -0.045 RESID 77 (E): H 8.310 8.310 8.336 -0.026 RESID 78 (R): N 121.400 121.400 118.595 2.805 RESID 78 (R): HA 4.278 4.278 3.907 0.371 RESID 78 (R): C 176.390 176.390 174.471 1.919 RESID 78 (R): CA 56.220 56.220 57.497 -1.277 RESID 78 (R): CB 30.293 30.293 29.022 1.271 RESID 78 (R): H 8.290 8.290 8.740 -0.450 RESID 79 (E): N 122.330 122.330 115.284 7.046 RESID 79 (E): HA 4.234 4.234 4.410 -0.176 RESID 79 (E): C 177.750 177.750 175.336 2.414 RESID 79 (E): CA 56.590 56.590 57.361 -0.771 RESID 79 (E): CB 30.130 30.130 30.600 -0.470 RESID 79 (E): H 8.500 8.500 8.179 0.321 RESID 80 (D): N 121.420 121.420 118.877 2.543 RESID 80 (D): HA 4.558 4.558 4.673 -0.115 RESID 80 (D): C 176.220 176.220 177.890 -1.670 RESID 80 (D): CA 54.250 54.250 55.143 -0.893 RESID 80 (D): CB 40.930 40.930 40.606 0.324 RESID 80 (D): H 8.470 8.470 8.202 0.268 RESID 81 (L): N 122.090 122.090 121.175 0.915 RESID 81 (L): HA 4.279 4.279 4.180 0.099 RESID 81 (L): CA 55.120 55.120 56.776 -1.656 RESID 81 (L): CB 42.407 42.407 41.589 0.819 RESID 81 (L): H 8.130 8.130 8.071 0.059 RESID 82 (E): N 121.387 121.387 114.706 6.681 RESID 82 (E): HA 4.286 4.286 4.418 -0.132 RESID 82 (E): CA 58.769 58.769 56.282 2.487 RESID 82 (E): CB 29.997 29.997 31.484 -1.487 RESID 82 (E): H 8.395 8.395 7.915 0.480 RESID 84 (E): N 122.202 122.202 120.991 1.211 RESID 84 (E): HA 4.233 4.233 4.495 -0.262 RESID 84 (E): C 174.970 174.970 175.516 -0.546 RESID 84 (E): CA 55.769 55.769 55.882 -0.113 RESID 84 (E): H 8.441 8.441 8.300 0.141 RESID 85 (W): N 125.675 125.675 122.739 2.936 RESID 85 (W): HA 4.199 4.199 4.708 -0.509 RESID 85 (W): C 174.920 174.920 176.104 -1.184 RESID 85 (W): CA 59.159 59.159 56.794 2.365 RESID 85 (W): CB 28.879 28.879 29.997 -1.118 RESID 85 (W): H 8.384 8.384 8.529 -0.145 RESID 86 (K): N 127.860 127.860 127.348 0.512 RESID 86 (K): HA 4.177 4.177 4.287 -0.110 RESID 86 (K): CA 52.090 52.090 54.605 -2.515 RESID 86 (K): CB 33.543 33.543 32.117 1.426 RESID 86 (K): H 7.190 7.190 8.291 -1.101 RESID 87 (P): HA 3.192 3.192 4.213 -1.021 RESID 87 (P): CA 64.610 64.610 61.415 3.195 RESID 87 (P): CB 29.702 29.702 31.022 -1.320 RESID 88 (P): HA 3.826 3.826 4.723 -0.897 RESID 88 (P): C 174.710 174.710 175.532 -0.822 RESID 88 (P): CA 64.906 64.906 62.146 2.760 RESID 88 (P): CB 32.065 32.065 33.161 -1.096 RESID 89 (D): N 117.210 117.210 119.830 -2.620 RESID 89 (D): HA 4.417 4.417 4.746 -0.329 RESID 89 (D): C 175.760 175.760 176.941 -1.181 RESID 89 (D): CA 52.784 52.784 53.301 -0.517 RESID 89 (D): CB 41.628 41.628 43.047 -1.419 RESID 89 (D): H 7.890 7.890 8.523 -0.633 RESID 90 (E): N 117.530 117.530 121.788 -4.258 RESID 90 (E): HA 3.701 3.701 3.791 -0.090 RESID 90 (E): C 178.630 178.630 177.493 1.137 RESID 90 (E): CA 60.230 60.230 59.446 0.784 RESID 90 (E): CB 29.411 29.411 28.975 0.436 RESID 90 (E): H 8.560 8.560 8.826 -0.266 RESID 91 (E): N 119.410 119.410 120.163 -0.753 RESID 91 (E): HA 3.977 3.977 4.077 -0.100 RESID 91 (E): C 178.650 178.650 179.007 -0.357 RESID 91 (E): CA 59.159 59.159 58.864 0.295 RESID 91 (E): CB 28.847 28.847 28.789 0.058 RESID 91 (E): H 8.210 8.210 8.633 -0.423 RESID 92 (L): N 122.690 122.690 120.374 2.316 RESID 92 (L): HA 4.141 4.141 4.282 -0.141 RESID 92 (L): C 178.980 178.980 178.770 0.210 RESID 92 (L): CA 57.565 57.565 56.650 0.915 RESID 92 (L): CB 40.930 40.930 41.556 -0.626 RESID 92 (L): H 7.900 7.900 7.690 0.210 RESID 93 (I): N 118.640 118.640 120.915 -2.275 RESID 93 (I): HA 3.440 3.440 3.700 -0.260 RESID 93 (I): C 178.500 178.500 178.250 0.250 RESID 93 (I): CA 66.770 66.770 65.482 1.288 RESID 93 (I): CB 37.910 37.910 37.512 0.398 RESID 93 (I): H 8.390 8.390 7.646 0.744 RESID 94 (K): N 117.950 117.950 119.474 -1.524 RESID 94 (K): HA 3.841 3.841 4.060 -0.219 RESID 94 (K): C 178.660 178.660 179.112 -0.452 RESID 94 (K): CA 59.540 59.540 59.040 0.500 RESID 94 (K): CB 30.980 30.980 32.206 -1.226 RESID 94 (K): H 7.560 7.560 8.267 -0.707 RESID 95 (K): N 116.640 116.640 120.432 -3.792 RESID 95 (K): HA 4.094 4.094 4.066 0.028 RESID 95 (K): C 180.510 180.510 179.178 1.332 RESID 95 (K): CA 59.750 59.750 59.279 0.471 RESID 95 (K): CB 33.247 33.247 32.338 0.909 RESID 95 (K): H 7.660 7.660 7.363 0.297 RESID 96 (L): N 120.810 120.810 120.596 0.214 RESID 96 (L): HA 3.914 3.914 4.019 -0.105 RESID 96 (L): C 178.490 178.490 179.294 -0.804 RESID 96 (L): CA 58.590 58.590 58.249 0.341 RESID 96 (L): CB 43.293 43.293 42.239 1.054 RESID 96 (L): H 8.510 8.510 8.042 0.468 RESID 97 (V): N 119.720 119.720 119.485 0.235 RESID 97 (V): HA 3.250 3.250 3.592 -0.342 RESID 97 (V): C 177.990 177.990 176.795 1.195 RESID 97 (V): CA 68.189 68.189 66.218 1.971 RESID 97 (V): CB 31.179 31.179 31.748 -0.569 RESID 97 (V): H 8.840 8.840 7.840 1.000 RESID 98 (D): N 117.970 117.970 118.344 -0.374 RESID 98 (D): HA 4.345 4.345 4.418 -0.073 RESID 98 (D): C 179.880 179.880 178.792 1.088 RESID 98 (D): CA 57.034 57.034 57.368 -0.334 RESID 98 (D): CB 40.035 40.035 40.825 -0.790 RESID 98 (D): H 8.420 8.420 7.897 0.523 RESID 99 (Q): N 118.030 118.030 118.601 -0.571 RESID 99 (Q): HA 4.045 4.045 4.120 -0.075 RESID 99 (Q): C 177.980 177.980 178.436 -0.456 RESID 99 (Q): CA 57.600 57.600 59.448 -1.848 RESID 99 (Q): CB 29.406 29.406 28.969 0.437 RESID 99 (Q): H 7.920 7.920 8.300 -0.380 RESID 100 (I): N 119.140 119.140 119.468 -0.328 RESID 100 (I): HA 4.069 4.069 4.174 -0.105 RESID 100 (I): C 178.690 178.690 178.608 0.082 RESID 100 (I): CA 65.190 65.190 64.002 1.188 RESID 100 (I): CB 36.497 36.497 36.802 -0.305 RESID 100 (I): H 8.660 8.660 7.548 1.112 RESID 101 (E): N 119.410 119.410 119.842 -0.432 RESID 101 (E): HA 3.856 3.856 3.969 -0.113 RESID 101 (E): C 180.210 180.210 178.006 2.204 RESID 101 (E): CA 61.400 61.400 59.185 2.215 RESID 101 (E): CB 28.224 28.224 28.791 -0.567 RESID 101 (E): H 9.220 9.220 8.095 1.125 RESID 102 (F): N 118.190 118.190 118.890 -0.700 RESID 102 (F): HA 4.247 4.247 4.380 -0.133 RESID 102 (F): C 179.540 179.540 177.496 2.044 RESID 102 (F): CA 62.346 62.346 59.621 2.725 RESID 102 (F): CB 37.379 37.379 40.363 -2.984 RESID 102 (F): H 7.720 7.720 7.499 0.221 RESID 103 (Y): N 120.220 120.220 123.422 -3.202 RESID 103 (Y): HA 4.248 4.248 4.221 0.027 RESID 103 (Y): C 176.620 176.620 176.315 0.305 RESID 103 (Y): CA 59.159 59.159 60.923 -1.764 RESID 103 (Y): CB 36.316 36.316 38.006 -1.690 RESID 103 (Y): H 7.860 7.860 8.815 -0.955 RESID 104 (F): N 112.310 112.310 115.786 -3.476 RESID 104 (F): HA 4.257 4.257 3.549 0.708 RESID 104 (F): C 173.850 173.850 175.162 -1.312 RESID 104 (F): CA 59.500 59.500 58.379 1.121 RESID 104 (F): CB 40.339 40.339 38.650 1.689 RESID 104 (F): H 7.530 7.530 7.768 -0.238 RESID 105 (S): N 117.570 117.570 115.638 1.932 RESID 105 (S): HA 4.299 4.299 4.206 0.093 RESID 105 (S): C 174.770 174.770 175.091 -0.321 RESID 105 (S): CA 58.720 58.720 57.450 1.270 RESID 105 (S): CB 64.680 64.680 64.293 0.387 RESID 105 (S): H 7.700 7.700 7.176 0.524 RESID 106 (D): N 123.930 123.930 126.182 -2.252 RESID 106 (D): HA 4.355 4.355 4.359 -0.004 RESID 106 (D): C 178.370 178.370 178.618 -0.248 RESID 106 (D): CA 58.530 58.530 56.961 1.569 RESID 106 (D): CB 39.504 39.504 40.191 -0.687 RESID 106 (D): H 9.350 9.350 8.783 0.567 RESID 107 (E): N 117.090 117.090 118.264 -1.174 RESID 107 (E): HA 3.875 3.875 4.311 -0.436 RESID 107 (E): C 178.540 178.540 177.619 0.921 RESID 107 (E): CA 59.159 59.159 57.835 1.324 RESID 107 (E): CB 28.879 28.879 28.907 -0.028 RESID 107 (E): H 8.510 8.510 8.381 0.129 RESID 108 (N): N 114.920 114.920 116.540 -1.620 RESID 108 (N): HA 4.395 4.395 4.585 -0.190 RESID 108 (N): C 177.350 177.350 176.730 0.620 RESID 108 (N): CA 56.503 56.503 54.752 1.751 RESID 108 (N): CB 40.035 40.035 38.726 1.309 RESID 108 (N): H 7.370 7.370 8.094 -0.724 RESID 109 (L): N 119.790 119.790 121.046 -1.256 RESID 109 (L): HA 3.832 3.832 3.917 -0.085 RESID 109 (L): C 176.640 176.640 178.986 -2.346 RESID 109 (L): CA 58.380 58.380 58.290 0.090 RESID 109 (L): CB 41.816 41.816 41.440 0.376 RESID 109 (L): H 8.810 8.810 7.892 0.918 RESID 110 (E): N 114.190 114.190 117.834 -3.644 RESID 110 (E): HA 2.753 2.753 4.325 -1.572 RESID 110 (E): C 177.170 177.170 177.211 -0.041 RESID 110 (E): CA 58.610 58.610 58.870 -0.259 RESID 110 (E): CB 28.879 28.879 29.094 -0.215 RESID 110 (E): H 7.260 7.260 7.780 -0.520 RESID 111 (K): N 114.020 114.020 116.453 -2.433 RESID 111 (K): HA 4.369 4.369 4.387 -0.018 RESID 111 (K): C 176.160 176.160 175.923 0.237 RESID 111 (K): CA 55.440 55.440 56.337 -0.897 RESID 111 (K): CB 33.838 33.838 33.484 0.354 RESID 111 (K): H 6.950 6.950 7.682 -0.732 RESID 112 (D): N 123.600 123.600 121.231 2.369 RESID 112 (D): HA 4.424 4.424 3.702 0.722 RESID 112 (D): C 173.950 173.950 175.097 -1.147 RESID 112 (D): CA 52.800 52.800 52.631 0.169 RESID 112 (D): CB 40.035 40.035 41.196 -1.161 RESID 112 (D): H 7.850 7.850 7.810 0.040 RESID 113 (A): N 126.190 126.190 122.328 3.862 RESID 113 (A): HA 4.013 4.013 4.017 -0.004 RESID 113 (A): C 180.040 180.040 178.062 1.978 RESID 113 (A): CA 54.909 54.909 53.808 1.101 RESID 113 (A): CB 18.769 18.769 18.461 0.308 RESID 113 (A): H 7.930 7.930 7.670 0.260 RESID 114 (F): N 117.990 117.990 114.312 3.678 RESID 114 (F): HA 4.206 4.206 4.597 -0.391 RESID 114 (F): C 177.330 177.330 176.363 0.967 RESID 114 (F): CA 61.230 61.230 58.306 2.924 RESID 114 (F): CB 38.972 38.972 38.635 0.338 RESID 114 (F): H 8.270 8.270 6.616 1.654 RESID 115 (L): N 120.710 120.710 119.807 0.903 RESID 115 (L): HA 3.932 3.932 3.840 0.092 RESID 115 (L): C 179.100 179.100 177.852 1.248 RESID 115 (L): CA 57.370 57.370 56.348 1.022 RESID 115 (L): CB 41.816 41.816 42.581 -0.765 RESID 115 (L): H 7.910 7.910 7.907 0.003 RESID 116 (L): N 119.340 119.340 120.172 -0.832 RESID 116 (L): HA 3.886 3.886 4.114 -0.228 RESID 116 (L): C 178.210 178.210 178.592 -0.382 RESID 116 (L): CA 58.120 58.120 57.212 0.908 RESID 116 (L): CB 40.930 40.930 41.857 -0.927 RESID 116 (L): H 8.560 8.560 7.274 1.286 RESID 117 (K): N 116.530 116.530 117.823 -1.293 RESID 117 (K): HA 3.849 3.849 4.130 -0.281 RESID 117 (K): C 179.500 179.500 178.706 0.794 RESID 117 (K): CA 59.620 59.620 58.767 0.853 RESID 117 (K): CB 31.474 31.474 31.958 -0.484 RESID 117 (K): H 7.700 7.700 7.872 -0.172 RESID 118 (H): N 117.150 117.150 117.063 0.087 RESID 118 (H): HA 3.943 3.943 4.307 -0.364 RESID 118 (H): CA 61.283 61.283 58.784 2.499 RESID 118 (H): CB 30.473 30.473 29.876 0.597 RESID 118 (H): H 7.120 7.120 7.929 -0.809 RESID 119 (V): N 120.888 120.888 114.600 6.288 RESID 119 (V): HA 3.888 3.888 4.028 -0.140 RESID 119 (V): CA 61.451 61.451 63.728 -2.277 RESID 119 (V): CB 32.065 32.065 32.692 -0.627 RESID 119 (V): H 8.005 8.005 7.676 0.329 RESID 124 (L): N 118.519 118.519 122.144 -3.625 RESID 124 (L): HA 3.095 3.095 4.391 -1.296 RESID 124 (L): CA 54.065 54.065 54.240 -0.176 RESID 124 (L): CB 42.407 42.407 42.459 -0.052 RESID 124 (L): H 7.413 7.413 7.890 -0.477 RESID 125 (G): N 108.897 108.897 107.036 1.861 RESID 125 (G): CA 45.953 45.953 44.803 1.150 RESID 125 (G): H 8.100 8.100 7.799 0.301 RESID 126 (Y): HA 4.464 4.464 4.612 -0.148 RESID 126 (Y): C 176.920 176.920 175.612 1.308 RESID 126 (Y): CA 56.428 56.428 58.029 -1.601 RESID 127 (V): N 120.600 120.600 122.419 -1.819 RESID 127 (V): HA 4.188 4.188 4.301 -0.114 RESID 127 (V): CA 60.810 60.810 61.466 -0.656 RESID 127 (V): CB 35.611 35.611 31.790 3.821 RESID 127 (V): H 9.640 9.640 8.751 0.889 RESID 128 (S): N 119.600 119.600 123.746 -4.146 RESID 128 (S): HA 4.429 4.429 4.641 -0.212 RESID 128 (S): C 175.780 175.780 175.836 -0.056 RESID 128 (S): CA 58.180 58.180 58.422 -0.242 RESID 128 (S): CB 63.260 63.260 63.522 -0.262 RESID 128 (S): H 8.630 8.630 8.794 -0.164 RESID 129 (V): N 129.140 129.140 126.520 2.620 RESID 129 (V): HA 3.586 3.586 3.595 -0.009 RESID 129 (V): CA 66.390 66.390 65.862 0.528 RESID 129 (V): CB 31.770 31.770 31.638 0.132 RESID 129 (V): H 8.800 8.800 9.287 -0.487 RESID 130 (K): C 178.830 178.830 178.863 -0.033 RESID 131 (L): N 122.480 122.480 119.673 2.807 RESID 131 (L): HA 3.959 3.959 4.155 -0.196 RESID 131 (L): C 180.140 180.140 178.332 1.808 RESID 131 (L): CA 58.060 58.060 57.510 0.550 RESID 131 (L): CB 41.520 41.520 41.793 -0.273 RESID 131 (L): H 7.470 7.470 7.566 -0.096 RESID 132 (L): N 118.680 118.680 118.847 -0.167 RESID 132 (L): HA 3.954 3.954 3.912 0.042 RESID 132 (L): C 177.580 177.580 179.319 -1.739 RESID 132 (L): CA 58.096 58.096 57.885 0.211 RESID 132 (L): CB 41.628 41.628 41.058 0.570 RESID 132 (L): H 7.470 7.470 7.467 0.003 RESID 133 (T): N 112.120 112.120 112.352 -0.232 RESID 133 (T): HA 3.938 3.938 3.988 -0.050 RESID 133 (T): C 172.470 172.470 174.981 -2.511 RESID 133 (T): CA 65.560 65.560 65.566 -0.006 RESID 133 (T): CB 69.490 69.490 68.770 0.720 RESID 133 (T): H 7.520 7.520 7.769 -0.249 RESID 134 (S): N 113.230 113.230 113.800 -0.570 RESID 134 (S): HA 4.401 4.401 3.744 0.657 RESID 134 (S): C 174.450 174.450 173.069 1.381 RESID 134 (S): CA 58.730 58.730 56.581 2.149 RESID 134 (S): CB 64.471 64.471 63.280 1.191 RESID 134 (S): H 7.370 7.370 7.538 -0.168 RESID 135 (F): N 124.420 124.420 123.874 0.546 RESID 135 (F): HA 4.604 4.604 4.378 0.226 RESID 135 (F): CA 56.280 56.280 55.511 0.769 RESID 135 (F): CB 37.910 37.910 39.705 -1.795 RESID 135 (F): H 7.550 7.550 7.131 0.419 RESID 136 (K): HA 3.720 3.720 3.615 0.105 RESID 136 (K): C 178.200 178.200 177.446 0.754 RESID 136 (K): CA 57.315 57.315 59.831 -2.516 RESID 136 (K): CB 32.656 32.656 31.794 0.862 RESID 137 (K): N 113.900 113.900 115.206 -1.306 RESID 137 (K): HA 4.091 4.091 3.772 0.319 RESID 137 (K): C 178.280 178.280 177.260 1.020 RESID 137 (K): CA 58.790 58.790 57.867 0.923 RESID 137 (K): CB 31.770 31.770 30.964 0.806 RESID 137 (K): H 7.990 7.990 6.472 1.518 RESID 138 (V): N 118.460 118.460 119.155 -0.695 RESID 138 (V): HA 3.740 3.740 3.945 -0.205 RESID 138 (V): C 177.590 177.590 177.843 -0.253 RESID 138 (V): CA 66.010 66.010 64.583 1.427 RESID 138 (V): CB 31.179 31.179 32.393 -1.214 RESID 138 (V): H 7.840 7.840 7.528 0.312 RESID 139 (K): N 119.470 119.470 118.946 0.524 RESID 139 (K): HA 4.662 4.662 4.376 0.286 RESID 139 (K): C 177.520 177.520 178.811 -1.291 RESID 139 (K): CA 58.270 58.270 58.826 -0.556 RESID 139 (K): CB 30.588 30.588 31.467 -0.879 RESID 139 (K): H 7.800 7.800 8.243 -0.443 RESID 140 (H): N 114.770 114.770 119.014 -4.244 RESID 140 (H): HA 4.396 4.396 4.341 0.055 RESID 140 (H): C 176.060 176.060 175.825 0.235 RESID 140 (H): CA 57.034 57.034 58.229 -1.195 RESID 140 (H): CB 30.473 30.473 29.533 0.940 RESID 140 (H): H 7.220 7.220 8.032 -0.812 RESID 141 (L): N 119.310 119.310 118.568 0.742 RESID 141 (L): HA 4.237 4.237 4.305 -0.068 RESID 141 (L): CA 55.790 55.790 56.703 -0.913 RESID 141 (L): CB 42.998 42.998 42.838 0.160 RESID 141 (L): H 7.990 7.990 8.136 -0.146 RESID 142 (T): N 113.150 113.150 108.604 4.546 RESID 142 (T): HA 4.414 4.414 4.536 -0.122 RESID 142 (T): C 169.770 169.770 173.516 -3.746 RESID 142 (T): CA 61.770 61.770 61.397 0.373 RESID 142 (T): CB 69.040 69.040 70.263 -1.223 RESID 142 (T): H 8.280 8.280 7.682 0.598 RESID 143 (R): N 120.030 120.030 121.501 -1.471 RESID 143 (R): HA 4.627 4.627 3.542 1.085 RESID 143 (R): C 176.220 176.220 175.604 0.616 RESID 143 (R): CA 54.480 54.480 56.195 -1.715 RESID 143 (R): CB 30.588 30.588 29.964 0.624 RESID 143 (R): H 8.210 8.210 8.363 -0.153 RESID 144 (D): N 123.740 123.740 121.233 2.507 RESID 144 (D): HA 4.870 4.870 4.586 0.284 RESID 144 (D): C 176.740 176.740 176.688 0.052 RESID 144 (D): CA 52.680 52.680 53.386 -0.706 RESID 144 (D): CB 43.589 43.589 39.214 4.375 RESID 144 (D): H 8.510 8.510 8.180 0.330 RESID 145 (W): N 127.670 127.670 121.393 6.277 RESID 145 (W): HA 4.524 4.524 4.554 -0.030 RESID 145 (W): C 176.500 176.500 178.618 -2.118 RESID 145 (W): CA 56.133 56.133 57.935 -1.802 RESID 145 (W): CB 27.633 27.633 28.274 -0.641 RESID 145 (W): H 8.880 8.880 7.606 1.274 RESID 146 (R): N 121.190 121.190 118.543 2.647 RESID 146 (R): HA 4.724 4.724 3.634 1.090 RESID 146 (R): C 180.660 180.660 176.769 3.891 RESID 146 (R): CA 58.630 58.630 58.922 -0.291 RESID 146 (R): CB 27.929 27.929 27.828 0.101 RESID 146 (R): H 7.640 7.640 8.094 -0.454 RESID 147 (T): N 120.360 120.360 110.256 10.104 RESID 147 (T): HA 4.694 4.694 4.426 0.268 RESID 147 (T): C 175.110 175.110 175.876 -0.766 RESID 147 (T): CA 67.658 67.658 65.203 2.455 RESID 147 (T): CB 70.314 70.314 68.296 2.018 RESID 147 (T): H 7.790 7.790 7.869 -0.079 RESID 148 (T): N 118.990 118.990 119.456 -0.466 RESID 148 (T): HA 4.175 4.175 4.055 0.120 RESID 148 (T): C 175.730 175.730 175.959 -0.229 RESID 148 (T): CA 66.910 66.910 67.132 -0.222 RESID 148 (T): CB 68.474 68.474 68.417 0.057 RESID 148 (T): H 7.520 7.520 8.230 -0.710 RESID 149 (A): N 120.840 120.840 124.161 -3.321 RESID 149 (A): HA 3.836 3.836 4.186 -0.350 RESID 149 (A): C 178.510 178.510 178.920 -0.410 RESID 149 (A): CA 55.971 55.971 54.707 1.264 RESID 149 (A): CB 18.474 18.474 18.466 0.008 RESID 149 (A): H 8.750 8.750 7.251 1.499 RESID 150 (H): N 115.430 115.430 118.240 -2.810 RESID 150 (H): HA 3.972 3.972 4.354 -0.382 RESID 150 (H): C 177.730 177.730 177.708 0.022 RESID 150 (H): CA 60.221 60.221 58.531 1.690 RESID 150 (H): CB 31.535 31.535 30.735 0.800 RESID 150 (H): H 7.800 7.800 7.715 0.085 RESID 151 (A): N 117.280 117.280 122.197 -4.917 RESID 151 (A): HA 4.148 4.148 4.335 -0.187 RESID 151 (A): C 178.660 178.660 180.057 -1.397 RESID 151 (A): CA 54.990 54.990 55.332 -0.342 RESID 151 (A): CB 19.849 19.849 18.542 1.307 RESID 151 (A): H 8.160 8.160 9.035 -0.875 RESID 152 (L): N 112.510 112.510 118.732 -6.222 RESID 152 (L): HA 3.840 3.840 4.106 -0.266 RESID 152 (L): C 178.260 178.260 178.999 -0.739 RESID 152 (L): CA 56.750 56.750 57.383 -0.632 RESID 152 (L): CB 41.225 41.225 41.238 -0.013 RESID 152 (L): H 7.830 7.830 7.839 -0.009 RESID 153 (K): N 120.530 120.530 119.417 1.113 RESID 153 (K): HA 3.715 3.715 4.054 -0.339 RESID 153 (K): C 177.240 177.240 177.223 0.017 RESID 153 (K): CA 59.120 59.120 58.733 0.387 RESID 153 (K): CB 31.179 31.179 32.056 -0.877 RESID 153 (K): H 7.500 7.500 7.586 -0.086 RESID 154 (Y): N 115.650 115.650 114.914 0.736 RESID 154 (Y): HA 4.223 4.223 4.724 -0.501 RESID 154 (Y): C 176.010 176.010 174.724 1.286 RESID 154 (Y): CA 58.096 58.096 56.422 1.673 RESID 154 (Y): CB 36.848 36.848 38.210 -1.362 RESID 154 (Y): H 8.020 8.020 7.650 0.370 RESID 155 (S): N 113.770 113.770 117.828 -4.058 RESID 155 (S): HA 4.515 4.515 4.653 -0.138 RESID 155 (S): C 175.610 175.610 174.049 1.561 RESID 155 (S): CA 57.450 57.450 57.291 0.159 RESID 155 (S): CB 64.370 64.370 63.306 1.064 RESID 155 (S): H 7.110 7.110 8.262 -1.152 RESID 156 (V): N 121.740 121.740 127.769 -6.029 RESID 156 (V): HA 4.447 4.447 4.267 0.180 RESID 156 (V): C 177.090 177.090 176.385 0.705 RESID 156 (V): CA 57.340 57.340 61.901 -4.561 RESID 156 (V): CB 31.770 31.770 32.254 -0.484 RESID 156 (V): H 9.150 9.150 8.871 0.279 RESID 157 (V): N 117.050 117.050 120.148 -3.098 RESID 157 (V): HA 4.173 4.173 3.934 0.239 RESID 157 (V): C 174.660 174.660 176.037 -1.377 RESID 157 (V): CA 62.346 62.346 64.266 -1.920 RESID 157 (V): CB 33.129 33.129 32.117 1.012 RESID 157 (V): H 7.500 7.500 7.692 -0.192 RESID 158 (L): N 120.750 120.750 116.902 3.848 RESID 158 (L): HA 4.979 4.979 4.533 0.446 RESID 158 (L): C 175.570 175.570 175.698 -0.128 RESID 158 (L): CA 52.550 52.550 53.014 -0.464 RESID 158 (L): CB 42.691 42.691 43.130 -0.439 RESID 158 (L): H 7.570 7.570 7.359 0.211 RESID 159 (E): N 119.030 119.030 122.122 -3.092 RESID 159 (E): HA 4.644 4.644 4.522 0.122 RESID 159 (E): CA 53.846 53.846 54.652 -0.806 RESID 159 (E): CB 33.838 33.838 29.966 3.872 RESID 159 (E): H 8.990 8.990 8.497 0.493 RESID 160 (L): N 125.630 125.630 127.361 -1.731 RESID 160 (L): HA 5.129 5.129 4.534 0.595 RESID 160 (L): C 178.400 178.400 176.950 1.450 RESID 160 (L): CA 53.846 53.846 54.383 -0.537 RESID 160 (L): CB 45.362 45.362 43.352 2.010 RESID 160 (L): H 8.510 8.510 8.180 0.330 RESID 161 (N): N 120.300 120.300 119.606 0.694 RESID 161 (N): HA 4.538 4.538 4.571 -0.033 RESID 161 (N): C 176.730 176.730 176.813 -0.083 RESID 161 (N): CA 51.722 51.722 53.600 -1.879 RESID 161 (N): CB 37.088 37.088 40.324 -3.236 RESID 161 (N): H 8.410 8.410 7.674 0.736 RESID 162 (E): N 117.630 117.630 120.663 -3.033 RESID 162 (E): HA 3.939 3.939 3.998 -0.059 RESID 162 (E): C 176.930 176.930 176.297 0.633 RESID 162 (E): CA 60.290 60.290 59.196 1.094 RESID 162 (E): CB 29.111 29.111 29.095 0.016 RESID 162 (E): H 8.790 8.790 8.769 0.021 RESID 163 (D): N 114.240 114.240 118.563 -4.323 RESID 163 (D): HA 4.424 4.424 4.546 -0.122 RESID 163 (D): C 175.510 175.510 174.928 0.582 RESID 163 (D): CA 52.253 52.253 53.882 -1.629 RESID 163 (D): CB 40.043 40.043 39.752 0.291 RESID 163 (D): H 7.100 7.100 8.123 -1.023 RESID 164 (H): N 111.800 111.800 116.422 -4.622 RESID 164 (H): HA 4.072 4.072 4.271 -0.199 RESID 164 (H): C 172.300 172.300 174.714 -2.414 RESID 164 (H): CA 56.503 56.503 56.828 -0.325 RESID 164 (H): CB 27.286 27.286 27.628 -0.342 RESID 164 (H): H 7.590 7.590 8.331 -0.741 RESID 165 (R): N 112.090 112.090 114.253 -2.163 RESID 165 (R): HA 4.283 4.283 4.347 -0.064 RESID 165 (R): C 176.390 176.390 176.240 0.150 RESID 165 (R): CA 57.010 57.010 56.072 0.938 RESID 165 (R): CB 31.474 31.474 30.550 0.924 RESID 165 (R): H 8.140 8.140 7.995 0.145 RESID 166 (K): N 119.650 119.650 117.252 2.398 RESID 166 (K): HA 5.097 5.097 5.422 -0.325 RESID 166 (K): C 172.600 172.600 175.290 -2.690 RESID 166 (K): CA 54.460 54.460 54.050 0.410 RESID 166 (K): CB 37.088 37.088 36.836 0.252 RESID 166 (K): H 8.260 8.260 7.485 0.775 RESID 167 (V): N 118.850 118.850 120.466 -1.616 RESID 167 (V): HA 5.393 5.393 4.557 0.836 RESID 167 (V): C 171.490 171.490 173.221 -1.731 RESID 167 (V): CA 58.470 58.470 61.751 -3.281 RESID 167 (V): CB 35.785 35.785 33.368 2.417 RESID 167 (V): H 9.300 9.300 8.976 0.324 RESID 168 (R): N 123.130 123.130 126.717 -3.587 RESID 168 (R): HA 4.922 4.922 4.790 0.132 RESID 168 (R): C 174.150 174.150 174.328 -0.178 RESID 168 (R): CA 52.910 52.910 53.871 -0.961 RESID 168 (R): CB 34.134 34.134 34.483 -0.349 RESID 168 (R): H 8.800 8.800 9.142 -0.342 RESID 169 (R): N 121.510 121.510 123.786 -2.276 RESID 169 (R): HA 4.429 4.429 4.277 0.152 RESID 169 (R): C 177.450 177.450 176.343 1.107 RESID 169 (R): CA 55.750 55.750 54.994 0.756 RESID 169 (R): CB 31.770 31.770 30.912 0.858 RESID 169 (R): H 9.140 9.140 8.398 0.742 RESID 170 (T): N 115.680 115.680 114.825 0.855 RESID 170 (T): HA 3.886 3.886 4.056 -0.170 RESID 170 (T): CA 64.300 64.300 63.566 0.734 RESID 170 (T): CB 68.590 68.590 69.231 -0.641 RESID 170 (T): H 8.090 8.090 8.366 -0.276 RESID 171 (T): N 115.790 115.790 116.289 -0.499 RESID 171 (T): HA 4.412 4.412 4.535 -0.123 RESID 171 (T): CA 58.920 58.920 60.068 -1.147 RESID 171 (T): CB 68.720 68.720 69.088 -0.368 RESID 171 (T): H 7.640 7.640 7.369 0.271 RESID 172 (P): HA 4.217 4.217 4.118 0.099 RESID 172 (P): CA 59.974 59.974 62.993 -3.019 RESID 172 (P): CB 32.065 32.065 32.355 -0.290 RESID 173 (V): N 126.160 126.160 119.761 6.399 RESID 173 (V): HA 4.241 4.241 4.503 -0.262 RESID 173 (V): CA 60.060 60.060 58.484 1.576 RESID 173 (V): CB 32.065 32.065 31.773 0.291 RESID 173 (V): H 8.650 8.650 8.271 0.379 RESID 174 (P): HA 4.122 4.122 4.243 -0.121 RESID 174 (P): CA 59.383 59.383 63.075 -3.692 RESID 174 (P): CB 31.770 31.770 31.984 -0.214 RESID 175 (L): N 117.660 117.660 117.294 0.366 RESID 175 (L): HA 3.964 3.964 4.545 -0.581 RESID 175 (L): C 177.820 177.820 176.271 1.549 RESID 175 (L): CA 54.930 54.930 55.354 -0.424 RESID 175 (L): CB 41.520 41.520 42.214 -0.694 RESID 175 (L): H 7.690 7.690 7.893 -0.203 RESID 176 (F): N 126.420 126.420 112.019 14.401 RESID 176 (F): HA 4.830 4.830 5.069 -0.239 RESID 176 (F): CA 56.870 56.870 54.106 2.764 RESID 176 (F): CB 38.270 38.270 38.465 -0.195 RESID 176 (F): H 9.010 9.010 6.922 2.088 RESID 177 (P): HA 4.278 4.278 4.374 -0.096 RESID 177 (P): C 177.740 177.740 176.384 1.356 RESID 177 (P): CA 65.002 65.002 64.429 0.573 RESID 177 (P): CB 32.067 32.067 31.875 0.192 RESID 178 (N): N 114.410 114.410 114.173 0.237 RESID 178 (N): HA 4.582 4.582 4.567 0.015 RESID 178 (N): C 175.590 175.590 176.706 -1.116 RESID 178 (N): CA 53.315 53.315 53.917 -0.602 RESID 178 (N): CB 37.384 37.384 37.878 -0.494 RESID 178 (N): H 8.650 8.650 8.442 0.208 RESID 179 (E): N 129.180 129.180 121.094 8.086 RESID 179 (E): HA 4.144 4.144 4.105 0.039 RESID 179 (E): CA 57.565 57.565 58.886 -1.321 RESID 179 (E): CB 30.883 30.883 29.419 1.464 RESID 179 (E): H 7.820 7.820 8.608 -0.788 RESID 180 (N): N 119.300 119.300 114.793 4.507 RESID 180 (N): HA 4.670 4.670 4.844 -0.174 RESID 180 (N): C 174.630 174.630 175.545 -0.915 RESID 180 (N): CA 52.890 52.890 52.996 -0.106 RESID 180 (N): CB 38.861 38.861 38.496 0.365 RESID 180 (N): H 8.330 8.330 8.202 0.128 RESID 181 (L): N 123.830 123.830 121.250 2.580 RESID 181 (L): HA 4.547 4.547 4.609 -0.062 RESID 181 (L): CA 52.980 52.980 56.462 -3.482 RESID 181 (L): CB 41.520 41.520 40.926 0.594 RESID 181 (L): H 8.140 8.140 7.819 0.321 RESID 182 (P): C 176.300 176.300 176.866 -0.566 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 8.440 ----- RESID 73 (G): -0.726 ----- 0.819 0.495 ----- 0.066 RESID 74 (G): 0.629 ----- 0.574 -0.133 ----- 0.316 RESID 75 (E): -1.957 -0.107 1.132 0.677 0.188 -0.158 RESID 76 (N): -4.076 -0.121 1.823 -0.331 -1.137 0.131 RESID 77 (E): -0.228 0.154 1.360 -0.578 -0.045 -0.026 RESID 78 (R): 2.805 0.371 1.919 -1.277 1.271 -0.450 RESID 79 (E): 7.046 -0.176 2.414 -0.771 -0.470 0.321 RESID 80 (D): 2.543 -0.115 -1.670 -0.893 0.324 0.268 RESID 81 (L): 0.915 0.099 ----- -1.656 0.819 0.059 RESID 82 (E): 6.681 -0.132 ----- 2.487 -1.487 0.480 RESID 84 (E): 1.211 -0.262 -0.546 -0.113 ----- 0.141 RESID 85 (W): 2.936 -0.509 -1.184 2.365 -1.118 -0.145 RESID 86 (K): 0.512 -0.110 ----- -2.515 1.426 -1.101 RESID 87 (P): ----- -1.021 ----- 3.195 -1.320 ----- RESID 88 (P): ----- -0.897 -0.822 2.760 -1.096 ----- RESID 89 (D): -2.620 -0.329 -1.181 -0.517 -1.419 -0.633 RESID 90 (E): -4.258 -0.090 1.137 0.784 0.436 -0.266 RESID 91 (E): -0.753 -0.100 -0.357 0.295 0.058 -0.423 RESID 92 (L): 2.316 -0.141 0.210 0.915 -0.626 0.210 RESID 93 (I): -2.275 -0.260 0.250 1.288 0.398 0.744 RESID 94 (K): -1.524 -0.219 -0.452 0.500 -1.226 -0.707 RESID 95 (K): -3.792 0.028 1.332 0.471 0.909 0.297 RESID 96 (L): 0.214 -0.105 -0.804 0.341 1.054 0.468 RESID 97 (V): 0.235 -0.342 1.195 1.971 -0.569 1.000 RESID 98 (D): -0.374 -0.073 1.088 -0.334 -0.790 0.523 RESID 99 (Q): -0.571 -0.075 -0.456 -1.848 0.437 -0.380 RESID 100 (I): -0.328 -0.105 0.082 1.188 -0.305 1.112 RESID 101 (E): -0.432 -0.113 2.204 2.215 -0.567 1.125 RESID 102 (F): -0.700 -0.133 2.044 2.725 -2.984 0.221 RESID 103 (Y): -3.202 0.027 0.305 -1.764 -1.690 -0.955 RESID 104 (F): -3.476 0.708 -1.312 1.121 1.689 -0.238 RESID 105 (S): 1.932 0.093 -0.321 1.270 0.387 0.524 RESID 106 (D): -2.252 -0.004 -0.248 1.569 -0.687 0.567 RESID 107 (E): -1.174 -0.436 0.921 1.324 -0.028 0.129 RESID 108 (N): -1.620 -0.190 0.620 1.751 1.309 -0.724 RESID 109 (L): -1.256 -0.085 -2.346 0.090 0.376 0.918 RESID 110 (E): -3.644 -1.572 -0.041 -0.259 -0.215 -0.520 RESID 111 (K): -2.433 -0.018 0.237 -0.897 0.354 -0.732 RESID 112 (D): 2.369 0.722 -1.147 0.169 -1.161 0.040 RESID 113 (A): 3.862 -0.004 1.978 1.101 0.308 0.260 RESID 114 (F): 3.678 -0.391 0.967 2.924 0.338 1.654 RESID 115 (L): 0.903 0.092 1.248 1.022 -0.765 0.003 RESID 116 (L): -0.832 -0.228 -0.382 0.908 -0.927 1.286 RESID 117 (K): -1.293 -0.281 0.794 0.853 -0.484 -0.172 RESID 118 (H): 0.087 -0.364 ----- 2.499 0.597 -0.809 RESID 119 (V): 6.288 -0.140 ----- -2.277 -0.627 0.329 RESID 124 (L): -3.625 -1.296 ----- -0.176 -0.052 -0.477 RESID 125 (G): 1.861 ----- ----- 1.150 ----- 0.301 RESID 126 (Y): ----- -0.148 1.308 -1.601 ----- ----- RESID 127 (V): -1.819 -0.114 ----- -0.656 3.821 0.889 RESID 128 (S): -4.146 -0.212 -0.056 -0.242 -0.262 -0.164 RESID 129 (V): 2.620 -0.009 ----- 0.528 0.132 -0.487 RESID 130 (K): ----- ----- -0.033 ----- ----- ----- RESID 131 (L): 2.807 -0.196 1.808 0.550 -0.273 -0.096 RESID 132 (L): -0.167 0.042 -1.739 0.211 0.570 0.003 RESID 133 (T): -0.232 -0.050 -2.511 -0.006 0.720 -0.249 RESID 134 (S): -0.570 0.657 1.381 2.149 1.191 -0.168 RESID 135 (F): 0.546 0.226 ----- 0.769 -1.795 0.419 RESID 136 (K): ----- 0.105 0.754 -2.516 0.862 ----- RESID 137 (K): -1.306 0.319 1.020 0.923 0.806 1.518 RESID 138 (V): -0.695 -0.205 -0.253 1.427 -1.214 0.312 RESID 139 (K): 0.524 0.286 -1.291 -0.556 -0.879 -0.443 RESID 140 (H): -4.244 0.055 0.235 -1.195 0.940 -0.812 RESID 141 (L): 0.742 -0.068 ----- -0.913 0.160 -0.146 RESID 142 (T): 4.546 -0.122 -3.746 0.373 -1.223 0.598 RESID 143 (R): -1.471 1.085 0.616 -1.715 0.624 -0.153 RESID 144 (D): 2.507 0.284 0.052 -0.706 4.375 0.330 RESID 145 (W): 6.277 -0.030 -2.118 -1.802 -0.641 1.274 RESID 146 (R): 2.647 1.090 3.891 -0.291 0.101 -0.454 RESID 147 (T): 10.104 0.268 -0.766 2.455 2.018 -0.079 RESID 148 (T): -0.466 0.120 -0.229 -0.222 0.057 -0.710 RESID 149 (A): -3.321 -0.350 -0.410 1.264 0.008 1.499 RESID 150 (H): -2.810 -0.382 0.022 1.690 0.800 0.085 RESID 151 (A): -4.917 -0.187 -1.397 -0.342 1.307 -0.875 RESID 152 (L): -6.222 -0.266 -0.739 -0.632 -0.013 -0.009 RESID 153 (K): 1.113 -0.339 0.017 0.387 -0.877 -0.086 RESID 154 (Y): 0.736 -0.501 1.286 1.673 -1.362 0.370 RESID 155 (S): -4.058 -0.138 1.561 0.159 1.064 -1.152 RESID 156 (V): -6.029 0.180 0.705 -4.561 -0.484 0.279 RESID 157 (V): -3.098 0.239 -1.377 -1.920 1.012 -0.192 RESID 158 (L): 3.848 0.446 -0.128 -0.464 -0.439 0.211 RESID 159 (E): -3.092 0.122 ----- -0.806 3.872 0.493 RESID 160 (L): -1.731 0.595 1.450 -0.537 2.010 0.330 RESID 161 (N): 0.694 -0.033 -0.083 -1.879 -3.236 0.736 RESID 162 (E): -3.033 -0.059 0.633 1.094 0.016 0.021 RESID 163 (D): -4.323 -0.122 0.582 -1.629 0.291 -1.023 RESID 164 (H): -4.622 -0.199 -2.414 -0.325 -0.342 -0.741 RESID 165 (R): -2.163 -0.064 0.150 0.938 0.924 0.145 RESID 166 (K): 2.398 -0.325 -2.690 0.410 0.252 0.775 RESID 167 (V): -1.616 0.836 -1.731 -3.281 2.417 0.324 RESID 168 (R): -3.587 0.132 -0.178 -0.961 -0.349 -0.342 RESID 169 (R): -2.276 0.152 1.107 0.756 0.858 0.742 RESID 170 (T): 0.855 -0.170 ----- 0.734 -0.641 -0.276 RESID 171 (T): -0.499 -0.123 ----- -1.147 -0.368 0.271 RESID 172 (P): ----- 0.099 ----- -3.019 -0.290 ----- RESID 173 (V): 6.399 -0.262 ----- 1.576 0.291 0.379 RESID 174 (P): ----- -0.121 ----- -3.692 -0.214 ----- RESID 175 (L): 0.366 -0.581 1.549 -0.424 -0.694 -0.203 RESID 176 (F): 14.401 -0.239 ----- 2.764 -0.195 2.088 RESID 177 (P): ----- -0.096 1.356 0.573 0.192 ----- RESID 178 (N): 0.237 0.015 -1.116 -0.602 -0.494 0.208 RESID 179 (E): 8.086 0.039 ----- -1.321 1.464 -0.788 RESID 180 (N): 4.507 -0.174 -0.915 -0.106 0.365 0.128 RESID 181 (L): 2.580 -0.062 ----- -3.482 0.594 0.321 RESID 182 (P): ----- ----- -0.566 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.499 ppm Count: 96 Average Difference: -0.069 +/- 3.517 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 107 Average Difference: 0.076 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.323 ppm Count: 84 Average Difference: -0.100 +/- 1.327 ppm DATA CS_STAT_INFO CA RMS: 1.565 ppm Count: 104 Average Difference: -0.087 +/- 1.570 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 100 Average Difference: -0.157 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 96 Average Difference: -0.101 +/- 0.631 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.667 -0.327 RESID 71 (A): CA 54.633 54.633 52.205 2.428 RESID 71 (A): CB 18.769 18.769 19.788 -1.019 RESID 72 (S): CB 71.097 71.097 63.931 7.166 RESID 73 (G): N 111.220 111.220 114.527 -3.307 RESID 73 (G): C 174.830 174.830 174.098 0.732 RESID 73 (G): CA 45.362 45.362 44.851 0.511 RESID 73 (G): H 8.490 8.490 8.494 -0.004 RESID 74 (G): N 108.920 108.920 108.275 0.645 RESID 74 (G): C 174.590 174.590 174.239 0.351 RESID 74 (G): CA 44.475 44.475 44.706 -0.231 RESID 74 (G): H 8.310 8.310 7.756 0.554 RESID 75 (E): N 120.660 120.660 123.130 -2.470 RESID 75 (E): HA 4.199 4.199 3.972 0.227 RESID 75 (E): C 176.640 176.640 174.425 2.215 RESID 75 (E): CA 57.065 57.065 56.935 0.130 RESID 75 (E): CB 29.702 29.702 30.009 -0.307 RESID 75 (E): H 8.520 8.520 8.707 -0.187 RESID 76 (N): N 118.870 118.870 121.506 -2.636 RESID 76 (N): HA 4.611 4.611 4.834 -0.223 RESID 76 (N): C 175.310 175.310 174.508 0.802 RESID 76 (N): CA 53.315 53.315 53.737 -0.422 RESID 76 (N): CB 38.441 38.441 40.379 -1.938 RESID 76 (N): H 8.510 8.510 8.637 -0.127 RESID 77 (E): N 121.120 121.120 116.909 4.211 RESID 77 (E): HA 4.217 4.217 4.233 -0.016 RESID 77 (E): C 176.880 176.880 175.528 1.352 RESID 77 (E): CA 56.920 56.920 57.670 -0.750 RESID 77 (E): CB 29.997 29.997 29.607 0.390 RESID 77 (E): H 8.310 8.310 8.215 0.095 RESID 78 (R): N 121.400 121.400 120.494 0.906 RESID 78 (R): HA 4.278 4.278 4.379 -0.101 RESID 78 (R): C 176.390 176.390 175.512 0.878 RESID 78 (R): CA 56.220 56.220 56.368 -0.148 RESID 78 (R): CB 30.293 30.293 31.485 -1.192 RESID 78 (R): H 8.290 8.290 8.516 -0.226 RESID 79 (E): N 122.330 122.330 118.381 3.949 RESID 79 (E): HA 4.234 4.234 4.402 -0.168 RESID 79 (E): C 177.750 177.750 174.722 3.028 RESID 79 (E): CA 56.590 56.590 56.800 -0.210 RESID 79 (E): CB 30.130 30.130 30.883 -0.753 RESID 79 (E): H 8.500 8.500 8.222 0.278 RESID 80 (D): N 121.420 121.420 117.725 3.695 RESID 80 (D): HA 4.558 4.558 4.582 -0.024 RESID 80 (D): C 176.220 176.220 174.835 1.385 RESID 80 (D): CA 54.250 54.250 54.588 -0.338 RESID 80 (D): CB 40.930 40.930 41.657 -0.727 RESID 80 (D): H 8.470 8.470 7.967 0.503 RESID 81 (L): N 122.090 122.090 123.715 -1.625 RESID 81 (L): HA 4.279 4.279 4.221 0.058 RESID 81 (L): CA 55.120 55.120 56.240 -1.120 RESID 81 (L): CB 42.407 42.407 40.301 2.106 RESID 81 (L): H 8.130 8.130 8.129 0.001 RESID 82 (E): N 121.387 121.387 123.194 -1.807 RESID 82 (E): HA 4.286 4.286 4.439 -0.153 RESID 82 (E): CA 58.769 58.769 56.173 2.596 RESID 82 (E): CB 29.997 29.997 31.094 -1.097 RESID 82 (E): H 8.395 8.395 8.381 0.014 RESID 84 (E): N 122.202 122.202 122.384 -0.182 RESID 84 (E): HA 4.233 4.233 4.489 -0.256 RESID 84 (E): C 174.970 174.970 176.863 -1.893 RESID 84 (E): CA 55.769 55.769 55.646 0.123 RESID 84 (E): H 8.441 8.441 8.536 -0.095 RESID 85 (W): N 125.675 125.675 124.371 1.304 RESID 85 (W): HA 4.199 4.199 4.463 -0.264 RESID 85 (W): C 174.920 174.920 175.478 -0.558 RESID 85 (W): CA 59.159 59.159 57.154 2.005 RESID 85 (W): CB 28.879 28.879 30.381 -1.502 RESID 85 (W): H 8.384 8.384 8.481 -0.097 RESID 86 (K): N 127.860 127.860 126.823 1.037 RESID 86 (K): HA 4.177 4.177 4.128 0.049 RESID 86 (K): CA 52.090 52.090 54.746 -2.656 RESID 86 (K): CB 33.543 33.543 31.748 1.795 RESID 86 (K): H 7.190 7.190 7.781 -0.591 RESID 87 (P): HA 3.192 3.192 4.497 -1.305 RESID 87 (P): CA 64.610 64.610 61.153 3.457 RESID 87 (P): CB 29.702 29.702 31.093 -1.391 RESID 88 (P): HA 3.826 3.826 4.625 -0.799 RESID 88 (P): C 174.710 174.710 175.356 -0.646 RESID 88 (P): CA 64.906 64.906 61.885 3.021 RESID 88 (P): CB 32.065 32.065 33.662 -1.597 RESID 89 (D): N 117.210 117.210 119.894 -2.684 RESID 89 (D): HA 4.417 4.417 4.827 -0.410 RESID 89 (D): C 175.760 175.760 176.952 -1.192 RESID 89 (D): CA 52.784 52.784 53.159 -0.375 RESID 89 (D): CB 41.628 41.628 43.420 -1.792 RESID 89 (D): H 7.890 7.890 8.424 -0.534 RESID 90 (E): N 117.530 117.530 122.640 -5.110 RESID 90 (E): HA 3.701 3.701 3.799 -0.098 RESID 90 (E): C 178.630 178.630 177.549 1.081 RESID 90 (E): CA 60.230 60.230 59.437 0.793 RESID 90 (E): CB 29.411 29.411 29.070 0.341 RESID 90 (E): H 8.560 8.560 8.872 -0.312 RESID 91 (E): N 119.410 119.410 120.226 -0.816 RESID 91 (E): HA 3.977 3.977 4.057 -0.080 RESID 91 (E): C 178.650 178.650 178.974 -0.324 RESID 91 (E): CA 59.159 59.159 59.072 0.087 RESID 91 (E): CB 28.847 28.847 29.093 -0.246 RESID 91 (E): H 8.210 8.210 8.566 -0.356 RESID 92 (L): N 122.690 122.690 119.894 2.796 RESID 92 (L): HA 4.141 4.141 4.249 -0.108 RESID 92 (L): C 178.980 178.980 178.864 0.116 RESID 92 (L): CA 57.565 57.565 56.761 0.803 RESID 92 (L): CB 40.930 40.930 41.602 -0.672 RESID 92 (L): H 7.900 7.900 7.768 0.132 RESID 93 (I): N 118.640 118.640 121.305 -2.665 RESID 93 (I): HA 3.440 3.440 3.664 -0.224 RESID 93 (I): C 178.500 178.500 177.969 0.531 RESID 93 (I): CA 66.770 66.770 65.617 1.153 RESID 93 (I): CB 37.910 37.910 37.590 0.320 RESID 93 (I): H 8.390 8.390 7.574 0.816 RESID 94 (K): N 117.950 117.950 120.108 -2.158 RESID 94 (K): HA 3.841 3.841 3.977 -0.136 RESID 94 (K): C 178.660 178.660 179.136 -0.476 RESID 94 (K): CA 59.540 59.540 60.148 -0.608 RESID 94 (K): CB 30.980 30.980 32.294 -1.314 RESID 94 (K): H 7.560 7.560 8.451 -0.891 RESID 95 (K): N 116.640 116.640 119.818 -3.178 RESID 95 (K): HA 4.094 4.094 4.025 0.069 RESID 95 (K): C 180.510 180.510 179.100 1.410 RESID 95 (K): CA 59.750 59.750 59.322 0.428 RESID 95 (K): CB 33.247 33.247 32.352 0.895 RESID 95 (K): H 7.660 7.660 7.483 0.177 RESID 96 (L): N 120.810 120.810 120.903 -0.093 RESID 96 (L): HA 3.914 3.914 4.160 -0.246 RESID 96 (L): C 178.490 178.490 179.715 -1.225 RESID 96 (L): CA 58.590 58.590 58.367 0.223 RESID 96 (L): CB 43.293 43.293 42.172 1.121 RESID 96 (L): H 8.510 8.510 7.726 0.784 RESID 97 (V): N 119.720 119.720 118.917 0.803 RESID 97 (V): HA 3.250 3.250 3.624 -0.374 RESID 97 (V): C 177.990 177.990 177.341 0.649 RESID 97 (V): CA 68.189 68.189 66.148 2.041 RESID 97 (V): CB 31.179 31.179 31.836 -0.657 RESID 97 (V): H 8.840 8.840 8.138 0.702 RESID 98 (D): N 117.970 117.970 118.631 -0.661 RESID 98 (D): HA 4.345 4.345 4.538 -0.193 RESID 98 (D): C 179.880 179.880 178.568 1.312 RESID 98 (D): CA 57.034 57.034 56.838 0.196 RESID 98 (D): CB 40.035 40.035 40.904 -0.869 RESID 98 (D): H 8.420 8.420 7.756 0.664 RESID 99 (Q): N 118.030 118.030 119.306 -1.276 RESID 99 (Q): HA 4.045 4.045 4.229 -0.184 RESID 99 (Q): C 177.980 177.980 178.831 -0.851 RESID 99 (Q): CA 57.600 57.600 58.860 -1.260 RESID 99 (Q): CB 29.406 29.406 28.695 0.711 RESID 99 (Q): H 7.920 7.920 8.303 -0.383 RESID 100 (I): N 119.140 119.140 121.030 -1.890 RESID 100 (I): HA 4.069 4.069 4.130 -0.061 RESID 100 (I): C 178.690 178.690 177.976 0.714 RESID 100 (I): CA 65.190 65.190 64.070 1.120 RESID 100 (I): CB 36.497 36.497 36.593 -0.096 RESID 100 (I): H 8.660 8.660 7.795 0.865 RESID 101 (E): N 119.410 119.410 120.045 -0.635 RESID 101 (E): HA 3.856 3.856 4.038 -0.182 RESID 101 (E): C 180.210 180.210 179.181 1.029 RESID 101 (E): CA 61.400 61.400 59.541 1.859 RESID 101 (E): CB 28.224 28.224 29.594 -1.370 RESID 101 (E): H 9.220 9.220 7.896 1.324 RESID 102 (F): N 118.190 118.190 118.967 -0.777 RESID 102 (F): HA 4.247 4.247 4.402 -0.155 RESID 102 (F): C 179.540 179.540 177.510 2.030 RESID 102 (F): CA 62.346 62.346 60.363 1.983 RESID 102 (F): CB 37.379 37.379 39.740 -2.361 RESID 102 (F): H 7.720 7.720 7.659 0.061 RESID 103 (Y): N 120.220 120.220 123.354 -3.134 RESID 103 (Y): HA 4.248 4.248 4.231 0.017 RESID 103 (Y): C 176.620 176.620 176.320 0.300 RESID 103 (Y): CA 59.159 59.159 60.994 -1.835 RESID 103 (Y): CB 36.316 36.316 37.948 -1.632 RESID 103 (Y): H 7.860 7.860 8.851 -0.991 RESID 104 (F): N 112.310 112.310 115.020 -2.710 RESID 104 (F): HA 4.257 4.257 3.634 0.623 RESID 104 (F): C 173.850 173.850 175.134 -1.284 RESID 104 (F): CA 59.500 59.500 58.556 0.944 RESID 104 (F): CB 40.339 40.339 38.674 1.665 RESID 104 (F): H 7.530 7.530 7.612 -0.082 RESID 105 (S): N 117.570 117.570 115.276 2.294 RESID 105 (S): HA 4.299 4.299 4.197 0.102 RESID 105 (S): C 174.770 174.770 175.239 -0.469 RESID 105 (S): CA 58.720 58.720 58.310 0.410 RESID 105 (S): CB 64.680 64.680 64.224 0.456 RESID 105 (S): H 7.700 7.700 7.209 0.491 RESID 106 (D): N 123.930 123.930 127.141 -3.211 RESID 106 (D): HA 4.355 4.355 4.362 -0.007 RESID 106 (D): C 178.370 178.370 177.871 0.499 RESID 106 (D): CA 58.530 58.530 57.184 1.347 RESID 106 (D): CB 39.504 39.504 40.144 -0.640 RESID 106 (D): H 9.350 9.350 8.832 0.518 RESID 107 (E): N 117.090 117.090 118.456 -1.366 RESID 107 (E): HA 3.875 3.875 4.338 -0.463 RESID 107 (E): C 178.540 178.540 177.488 1.052 RESID 107 (E): CA 59.159 59.159 57.723 1.436 RESID 107 (E): CB 28.879 28.879 28.826 0.053 RESID 107 (E): H 8.510 8.510 8.448 0.062 RESID 108 (N): N 114.920 114.920 116.515 -1.595 RESID 108 (N): HA 4.395 4.395 4.558 -0.163 RESID 108 (N): C 177.350 177.350 176.789 0.561 RESID 108 (N): CA 56.503 56.503 54.270 2.233 RESID 108 (N): CB 40.035 40.035 39.047 0.988 RESID 108 (N): H 7.370 7.370 7.787 -0.417 RESID 109 (L): N 119.790 119.790 120.829 -1.039 RESID 109 (L): HA 3.832 3.832 3.859 -0.027 RESID 109 (L): C 176.640 176.640 179.131 -2.491 RESID 109 (L): CA 58.380 58.380 58.323 0.057 RESID 109 (L): CB 41.816 41.816 41.431 0.385 RESID 109 (L): H 8.810 8.810 8.117 0.693 RESID 110 (E): N 114.190 114.190 118.839 -4.649 RESID 110 (E): HA 2.753 2.753 4.310 -1.557 RESID 110 (E): C 177.170 177.170 177.530 -0.360 RESID 110 (E): CA 58.610 58.610 58.920 -0.310 RESID 110 (E): CB 28.879 28.879 29.211 -0.332 RESID 110 (E): H 7.260 7.260 7.772 -0.512 RESID 111 (K): N 114.020 114.020 115.089 -1.069 RESID 111 (K): HA 4.369 4.369 4.549 -0.180 RESID 111 (K): C 176.160 176.160 175.426 0.734 RESID 111 (K): CA 55.440 55.440 55.978 -0.538 RESID 111 (K): CB 33.838 33.838 33.152 0.686 RESID 111 (K): H 6.950 6.950 7.866 -0.916 RESID 112 (D): N 123.600 123.600 121.807 1.793 RESID 112 (D): HA 4.424 4.424 4.087 0.337 RESID 112 (D): C 173.950 173.950 174.998 -1.048 RESID 112 (D): CA 52.800 52.800 52.738 0.062 RESID 112 (D): CB 40.035 40.035 40.437 -0.402 RESID 112 (D): H 7.850 7.850 7.686 0.164 RESID 113 (A): N 126.190 126.190 122.763 3.427 RESID 113 (A): HA 4.013 4.013 4.004 0.009 RESID 113 (A): C 180.040 180.040 178.327 1.713 RESID 113 (A): CA 54.909 54.909 53.917 0.992 RESID 113 (A): CB 18.769 18.769 18.710 0.059 RESID 113 (A): H 7.930 7.930 7.874 0.056 RESID 114 (F): N 117.990 117.990 116.199 1.791 RESID 114 (F): HA 4.206 4.206 4.463 -0.257 RESID 114 (F): C 177.330 177.330 176.569 0.761 RESID 114 (F): CA 61.230 61.230 59.107 2.123 RESID 114 (F): CB 38.972 38.972 38.405 0.567 RESID 114 (F): H 8.270 8.270 6.804 1.466 RESID 115 (L): N 120.710 120.710 119.508 1.202 RESID 115 (L): HA 3.932 3.932 4.021 -0.089 RESID 115 (L): C 179.100 179.100 177.740 1.360 RESID 115 (L): CA 57.370 57.370 55.793 1.577 RESID 115 (L): CB 41.816 41.816 42.494 -0.678 RESID 115 (L): H 7.910 7.910 7.642 0.268 RESID 116 (L): N 119.340 119.340 118.637 0.703 RESID 116 (L): HA 3.886 3.886 4.182 -0.296 RESID 116 (L): C 178.210 178.210 179.000 -0.790 RESID 116 (L): CA 58.120 58.120 56.570 1.550 RESID 116 (L): CB 40.930 40.930 40.855 0.075 RESID 116 (L): H 8.560 8.560 7.458 1.102 RESID 117 (K): N 116.530 116.530 118.977 -2.447 RESID 117 (K): HA 3.849 3.849 3.846 0.003 RESID 117 (K): C 179.500 179.500 178.609 0.891 RESID 117 (K): CA 59.620 59.620 59.350 0.270 RESID 117 (K): CB 31.474 31.474 31.966 -0.492 RESID 117 (K): H 7.700 7.700 7.772 -0.072 RESID 118 (H): N 117.150 117.150 117.922 -0.772 RESID 118 (H): HA 3.943 3.943 4.290 -0.347 RESID 118 (H): CA 61.283 61.283 58.404 2.879 RESID 118 (H): CB 30.473 30.473 29.983 0.490 RESID 118 (H): H 7.120 7.120 7.915 -0.795 RESID 119 (V): N 120.888 120.888 112.276 8.612 RESID 119 (V): HA 3.888 3.888 4.115 -0.227 RESID 119 (V): CA 61.451 61.451 63.730 -2.279 RESID 119 (V): CB 32.065 32.065 32.442 -0.377 RESID 119 (V): H 8.005 8.005 7.976 0.029 RESID 124 (L): N 118.519 118.519 122.222 -3.703 RESID 124 (L): HA 3.095 3.095 4.604 -1.509 RESID 124 (L): CA 54.065 54.065 54.632 -0.567 RESID 124 (L): CB 42.407 42.407 42.649 -0.242 RESID 124 (L): H 7.413 7.413 7.986 -0.573 RESID 125 (G): N 108.897 108.897 107.683 1.214 RESID 125 (G): CA 45.953 45.953 44.156 1.797 RESID 125 (G): H 8.100 8.100 7.793 0.307 RESID 126 (Y): HA 4.464 4.464 4.925 -0.461 RESID 126 (Y): C 176.920 176.920 174.321 2.599 RESID 126 (Y): CA 56.428 56.428 55.264 1.164 RESID 127 (V): N 120.600 120.600 120.650 -0.050 RESID 127 (V): HA 4.188 4.188 4.343 -0.155 RESID 127 (V): CA 60.810 60.810 62.089 -1.279 RESID 127 (V): CB 35.611 35.611 33.661 1.950 RESID 127 (V): H 9.640 9.640 8.756 0.884 RESID 128 (S): N 119.600 119.600 122.418 -2.818 RESID 128 (S): HA 4.429 4.429 4.639 -0.210 RESID 128 (S): C 175.780 175.780 175.804 -0.024 RESID 128 (S): CA 58.180 58.180 58.328 -0.148 RESID 128 (S): CB 63.260 63.260 63.669 -0.409 RESID 128 (S): H 8.630 8.630 8.623 0.007 RESID 129 (V): N 129.140 129.140 127.733 1.407 RESID 129 (V): HA 3.586 3.586 3.631 -0.045 RESID 129 (V): CA 66.390 66.390 65.089 1.301 RESID 129 (V): CB 31.770 31.770 31.694 0.076 RESID 129 (V): H 8.800 8.800 9.174 -0.374 RESID 130 (K): C 178.830 178.830 178.819 0.011 RESID 131 (L): N 122.480 122.480 120.101 2.379 RESID 131 (L): HA 3.959 3.959 3.970 -0.011 RESID 131 (L): C 180.140 180.140 178.027 2.113 RESID 131 (L): CA 58.060 58.060 57.550 0.510 RESID 131 (L): CB 41.520 41.520 41.533 -0.013 RESID 131 (L): H 7.470 7.470 7.845 -0.375 RESID 132 (L): N 118.680 118.680 118.125 0.555 RESID 132 (L): HA 3.954 3.954 3.886 0.068 RESID 132 (L): C 177.580 177.580 178.244 -0.664 RESID 132 (L): CA 58.096 58.096 57.807 0.289 RESID 132 (L): CB 41.628 41.628 41.021 0.607 RESID 132 (L): H 7.470 7.470 7.470 0.000 RESID 133 (T): N 112.120 112.120 108.955 3.165 RESID 133 (T): HA 3.938 3.938 3.606 0.332 RESID 133 (T): C 172.470 172.470 175.104 -2.634 RESID 133 (T): CA 65.560 65.560 64.496 1.064 RESID 133 (T): CB 69.490 69.490 68.099 1.391 RESID 133 (T): H 7.520 7.520 7.409 0.111 RESID 134 (S): N 113.230 113.230 115.559 -2.329 RESID 134 (S): HA 4.401 4.401 4.032 0.369 RESID 134 (S): C 174.450 174.450 174.649 -0.199 RESID 134 (S): CA 58.730 58.730 58.490 0.240 RESID 134 (S): CB 64.471 64.471 62.926 1.544 RESID 134 (S): H 7.370 7.370 6.801 0.569 RESID 135 (F): N 124.420 124.420 124.412 0.008 RESID 135 (F): HA 4.604 4.604 4.273 0.331 RESID 135 (F): CA 56.280 56.280 55.938 0.342 RESID 135 (F): CB 37.910 37.910 39.142 -1.232 RESID 135 (F): H 7.550 7.550 7.586 -0.036 RESID 136 (K): HA 3.720 3.720 3.724 -0.004 RESID 136 (K): C 178.200 178.200 177.805 0.395 RESID 136 (K): CA 57.315 57.315 60.057 -2.742 RESID 136 (K): CB 32.656 32.656 32.084 0.572 RESID 137 (K): N 113.900 113.900 114.457 -0.557 RESID 137 (K): HA 4.091 4.091 3.884 0.207 RESID 137 (K): C 178.280 178.280 177.228 1.052 RESID 137 (K): CA 58.790 58.790 57.489 1.301 RESID 137 (K): CB 31.770 31.770 31.652 0.118 RESID 137 (K): H 7.990 7.990 6.951 1.039 RESID 138 (V): N 118.460 118.460 117.364 1.096 RESID 138 (V): HA 3.740 3.740 3.910 -0.170 RESID 138 (V): C 177.590 177.590 178.173 -0.583 RESID 138 (V): CA 66.010 66.010 65.043 0.967 RESID 138 (V): CB 31.179 31.179 32.539 -1.360 RESID 138 (V): H 7.840 7.840 7.596 0.244 RESID 139 (K): N 119.470 119.470 118.432 1.038 RESID 139 (K): HA 4.662 4.662 4.423 0.239 RESID 139 (K): C 177.520 177.520 177.045 0.475 RESID 139 (K): CA 58.270 58.270 59.149 -0.879 RESID 139 (K): CB 30.588 30.588 31.975 -1.387 RESID 139 (K): H 7.800 7.800 8.339 -0.539 RESID 140 (H): N 114.770 114.770 117.877 -3.107 RESID 140 (H): HA 4.396 4.396 4.397 -0.001 RESID 140 (H): C 176.060 176.060 176.078 -0.018 RESID 140 (H): CA 57.034 57.034 56.463 0.571 RESID 140 (H): CB 30.473 30.473 29.861 0.612 RESID 140 (H): H 7.220 7.220 7.792 -0.572 RESID 141 (L): N 119.310 119.310 119.188 0.122 RESID 141 (L): HA 4.237 4.237 4.289 -0.052 RESID 141 (L): CA 55.790 55.790 56.829 -1.039 RESID 141 (L): CB 42.998 42.998 42.811 0.187 RESID 141 (L): H 7.990 7.990 8.077 -0.087 RESID 142 (T): N 113.150 113.150 109.243 3.907 RESID 142 (T): HA 4.414 4.414 4.483 -0.069 RESID 142 (T): C 169.770 169.770 173.112 -3.342 RESID 142 (T): CA 61.770 61.770 61.172 0.598 RESID 142 (T): CB 69.040 69.040 70.152 -1.112 RESID 142 (T): H 8.280 8.280 7.906 0.374 RESID 143 (R): N 120.030 120.030 120.336 -0.306 RESID 143 (R): HA 4.627 4.627 4.160 0.467 RESID 143 (R): C 176.220 176.220 174.593 1.627 RESID 143 (R): CA 54.480 54.480 55.709 -1.229 RESID 143 (R): CB 30.588 30.588 30.338 0.250 RESID 143 (R): H 8.210 8.210 8.517 -0.307 RESID 144 (D): N 123.740 123.740 119.459 4.281 RESID 144 (D): HA 4.870 4.870 4.813 0.057 RESID 144 (D): C 176.740 176.740 176.479 0.261 RESID 144 (D): CA 52.680 52.680 52.413 0.267 RESID 144 (D): CB 43.589 43.589 40.194 3.395 RESID 144 (D): H 8.510 8.510 8.117 0.393 RESID 145 (W): N 127.670 127.670 121.238 6.432 RESID 145 (W): HA 4.524 4.524 4.462 0.062 RESID 145 (W): C 176.500 176.500 177.520 -1.020 RESID 145 (W): CA 56.133 56.133 58.716 -2.583 RESID 145 (W): CB 27.633 27.633 28.852 -1.219 RESID 145 (W): H 8.880 8.880 8.175 0.705 RESID 146 (R): N 121.190 121.190 117.101 4.089 RESID 146 (R): HA 4.724 4.724 3.701 1.023 RESID 146 (R): C 180.660 180.660 177.930 2.730 RESID 146 (R): CA 58.630 58.630 58.584 0.046 RESID 146 (R): CB 27.929 27.929 27.772 0.157 RESID 146 (R): H 7.640 7.640 7.845 -0.205 RESID 147 (T): N 120.360 120.360 115.390 4.970 RESID 147 (T): HA 4.694 4.694 4.760 -0.066 RESID 147 (T): C 175.110 175.110 176.502 -1.392 RESID 147 (T): CA 67.658 67.658 66.347 1.312 RESID 147 (T): CB 70.314 70.314 68.536 1.778 RESID 147 (T): H 7.790 7.790 7.531 0.259 RESID 148 (T): N 118.990 118.990 118.195 0.795 RESID 148 (T): HA 4.175 4.175 4.028 0.147 RESID 148 (T): C 175.730 175.730 176.035 -0.305 RESID 148 (T): CA 66.910 66.910 67.542 -0.632 RESID 148 (T): CB 68.474 68.474 68.504 -0.030 RESID 148 (T): H 7.520 7.520 8.006 -0.486 RESID 149 (A): N 120.840 120.840 124.410 -3.570 RESID 149 (A): HA 3.836 3.836 4.172 -0.336 RESID 149 (A): C 178.510 178.510 178.617 -0.107 RESID 149 (A): CA 55.971 55.971 54.812 1.159 RESID 149 (A): CB 18.474 18.474 18.489 -0.015 RESID 149 (A): H 8.750 8.750 7.539 1.211 RESID 150 (H): N 115.430 115.430 119.084 -3.654 RESID 150 (H): HA 3.972 3.972 4.204 -0.232 RESID 150 (H): C 177.730 177.730 177.475 0.255 RESID 150 (H): CA 60.221 60.221 58.618 1.603 RESID 150 (H): CB 31.535 31.535 30.460 1.075 RESID 150 (H): H 7.800 7.800 8.089 -0.289 RESID 151 (A): N 117.280 117.280 122.923 -5.643 RESID 151 (A): HA 4.148 4.148 4.310 -0.162 RESID 151 (A): C 178.660 178.660 179.845 -1.185 RESID 151 (A): CA 54.990 54.990 55.546 -0.556 RESID 151 (A): CB 19.849 19.849 18.529 1.320 RESID 151 (A): H 8.160 8.160 8.758 -0.598 RESID 152 (L): N 112.510 112.510 120.621 -8.111 RESID 152 (L): HA 3.840 3.840 4.123 -0.283 RESID 152 (L): C 178.260 178.260 179.347 -1.087 RESID 152 (L): CA 56.750 56.750 56.617 0.133 RESID 152 (L): CB 41.225 41.225 41.156 0.069 RESID 152 (L): H 7.830 7.830 7.858 -0.028 RESID 153 (K): N 120.530 120.530 118.461 2.069 RESID 153 (K): HA 3.715 3.715 4.060 -0.345 RESID 153 (K): C 177.240 177.240 177.869 -0.629 RESID 153 (K): CA 59.120 59.120 59.109 0.011 RESID 153 (K): CB 31.179 31.179 32.335 -1.156 RESID 153 (K): H 7.500 7.500 7.822 -0.322 RESID 154 (Y): N 115.650 115.650 115.429 0.221 RESID 154 (Y): HA 4.223 4.223 4.660 -0.437 RESID 154 (Y): C 176.010 176.010 175.101 0.909 RESID 154 (Y): CA 58.096 58.096 56.992 1.104 RESID 154 (Y): CB 36.848 36.848 38.206 -1.359 RESID 154 (Y): H 8.020 8.020 7.709 0.311 RESID 155 (S): N 113.770 113.770 117.552 -3.782 RESID 155 (S): HA 4.515 4.515 4.705 -0.190 RESID 155 (S): C 175.610 175.610 174.045 1.565 RESID 155 (S): CA 57.450 57.450 57.935 -0.485 RESID 155 (S): CB 64.370 64.370 63.173 1.197 RESID 155 (S): H 7.110 7.110 8.472 -1.362 RESID 156 (V): N 121.740 121.740 125.412 -3.672 RESID 156 (V): HA 4.447 4.447 4.073 0.374 RESID 156 (V): C 177.090 177.090 176.335 0.755 RESID 156 (V): CA 57.340 57.340 62.746 -5.406 RESID 156 (V): CB 31.770 31.770 32.043 -0.273 RESID 156 (V): H 9.150 9.150 8.684 0.466 RESID 157 (V): N 117.050 117.050 120.043 -2.993 RESID 157 (V): HA 4.173 4.173 3.873 0.300 RESID 157 (V): C 174.660 174.660 176.118 -1.458 RESID 157 (V): CA 62.346 62.346 64.200 -1.854 RESID 157 (V): CB 33.129 33.129 31.771 1.358 RESID 157 (V): H 7.500 7.500 8.084 -0.584 RESID 158 (L): N 120.750 120.750 117.289 3.461 RESID 158 (L): HA 4.979 4.979 4.821 0.159 RESID 158 (L): C 175.570 175.570 175.956 -0.386 RESID 158 (L): CA 52.550 52.550 52.432 0.118 RESID 158 (L): CB 42.691 42.691 43.765 -1.074 RESID 158 (L): H 7.570 7.570 7.414 0.156 RESID 159 (E): N 119.030 119.030 122.069 -3.039 RESID 159 (E): HA 4.644 4.644 4.496 0.148 RESID 159 (E): CA 53.846 53.846 54.774 -0.928 RESID 159 (E): CB 33.838 33.838 29.892 3.946 RESID 159 (E): H 8.990 8.990 8.241 0.749 RESID 160 (L): N 125.630 125.630 125.799 -0.169 RESID 160 (L): HA 5.129 5.129 4.602 0.527 RESID 160 (L): C 178.400 178.400 176.466 1.934 RESID 160 (L): CA 53.846 53.846 54.258 -0.411 RESID 160 (L): CB 45.362 45.362 43.730 1.632 RESID 160 (L): H 8.510 8.510 8.032 0.478 RESID 161 (N): N 120.300 120.300 119.335 0.965 RESID 161 (N): HA 4.538 4.538 4.422 0.116 RESID 161 (N): C 176.730 176.730 176.388 0.342 RESID 161 (N): CA 51.722 51.722 53.778 -2.056 RESID 161 (N): CB 37.088 37.088 39.829 -2.741 RESID 161 (N): H 8.410 8.410 8.234 0.176 RESID 162 (E): N 117.630 117.630 122.521 -4.891 RESID 162 (E): HA 3.939 3.939 4.000 -0.061 RESID 162 (E): C 176.930 176.930 176.824 0.106 RESID 162 (E): CA 60.290 60.290 59.384 0.906 RESID 162 (E): CB 29.111 29.111 29.530 -0.419 RESID 162 (E): H 8.790 8.790 8.715 0.075 RESID 163 (D): N 114.240 114.240 117.433 -3.193 RESID 163 (D): HA 4.424 4.424 4.639 -0.215 RESID 163 (D): C 175.510 175.510 175.481 0.029 RESID 163 (D): CA 52.253 52.253 53.822 -1.569 RESID 163 (D): CB 40.043 40.043 39.957 0.086 RESID 163 (D): H 7.100 7.100 7.873 -0.773 RESID 164 (H): N 111.800 111.800 116.190 -4.390 RESID 164 (H): HA 4.072 4.072 4.245 -0.173 RESID 164 (H): C 172.300 172.300 174.524 -2.224 RESID 164 (H): CA 56.503 56.503 56.722 -0.219 RESID 164 (H): CB 27.286 27.286 27.771 -0.485 RESID 164 (H): H 7.590 7.590 8.308 -0.718 RESID 165 (R): N 112.090 112.090 113.982 -1.892 RESID 165 (R): HA 4.283 4.283 4.383 -0.100 RESID 165 (R): C 176.390 176.390 176.350 0.040 RESID 165 (R): CA 57.010 57.010 55.681 1.329 RESID 165 (R): CB 31.474 31.474 30.672 0.803 RESID 165 (R): H 8.140 8.140 8.137 0.003 RESID 166 (K): N 119.650 119.650 118.208 1.442 RESID 166 (K): HA 5.097 5.097 5.280 -0.183 RESID 166 (K): C 172.600 172.600 175.717 -3.117 RESID 166 (K): CA 54.460 54.460 53.771 0.689 RESID 166 (K): CB 37.088 37.088 35.395 1.693 RESID 166 (K): H 8.260 8.260 7.335 0.925 RESID 167 (V): N 118.850 118.850 120.012 -1.162 RESID 167 (V): HA 5.393 5.393 4.435 0.958 RESID 167 (V): C 171.490 171.490 173.315 -1.825 RESID 167 (V): CA 58.470 58.470 62.176 -3.706 RESID 167 (V): CB 35.785 35.785 33.931 1.854 RESID 167 (V): H 9.300 9.300 8.970 0.330 RESID 168 (R): N 123.130 123.130 126.012 -2.882 RESID 168 (R): HA 4.922 4.922 4.862 0.060 RESID 168 (R): C 174.150 174.150 174.351 -0.201 RESID 168 (R): CA 52.910 52.910 53.975 -1.065 RESID 168 (R): CB 34.134 34.134 34.537 -0.403 RESID 168 (R): H 8.800 8.800 9.054 -0.254 RESID 169 (R): N 121.510 121.510 122.887 -1.377 RESID 169 (R): HA 4.429 4.429 4.367 0.062 RESID 169 (R): C 177.450 177.450 176.025 1.425 RESID 169 (R): CA 55.750 55.750 55.238 0.512 RESID 169 (R): CB 31.770 31.770 31.545 0.225 RESID 169 (R): H 9.140 9.140 8.578 0.562 RESID 170 (T): N 115.680 115.680 113.446 2.234 RESID 170 (T): HA 3.886 3.886 4.407 -0.521 RESID 170 (T): CA 64.300 64.300 62.540 1.760 RESID 170 (T): CB 68.590 68.590 69.698 -1.108 RESID 170 (T): H 8.090 8.090 8.285 -0.195 RESID 171 (T): N 115.790 115.790 116.674 -0.884 RESID 171 (T): HA 4.412 4.412 4.601 -0.189 RESID 171 (T): CA 58.920 58.920 58.727 0.193 RESID 171 (T): CB 68.720 68.720 69.307 -0.587 RESID 171 (T): H 7.640 7.640 7.358 0.282 RESID 172 (P): HA 4.217 4.217 4.341 -0.124 RESID 172 (P): CA 59.974 59.974 62.287 -2.313 RESID 172 (P): CB 32.065 32.065 32.876 -0.811 RESID 173 (V): N 126.160 126.160 120.964 5.196 RESID 173 (V): HA 4.241 4.241 4.621 -0.380 RESID 173 (V): CA 60.060 60.060 57.978 2.082 RESID 173 (V): CB 32.065 32.065 33.858 -1.793 RESID 173 (V): H 8.650 8.650 8.329 0.321 RESID 174 (P): HA 4.122 4.122 4.271 -0.149 RESID 174 (P): CA 59.383 59.383 63.228 -3.845 RESID 174 (P): CB 31.770 31.770 31.819 -0.049 RESID 175 (L): N 117.660 117.660 116.612 1.048 RESID 175 (L): HA 3.964 3.964 4.476 -0.512 RESID 175 (L): C 177.820 177.820 176.467 1.353 RESID 175 (L): CA 54.930 54.930 55.313 -0.383 RESID 175 (L): CB 41.520 41.520 42.502 -0.982 RESID 175 (L): H 7.690 7.690 7.869 -0.179 RESID 176 (F): N 126.420 126.420 110.841 15.579 RESID 176 (F): HA 4.830 4.830 5.069 -0.239 RESID 176 (F): CA 56.870 56.870 54.336 2.534 RESID 176 (F): CB 38.270 38.270 39.401 -1.131 RESID 176 (F): H 9.010 9.010 6.964 2.046 RESID 177 (P): HA 4.278 4.278 4.397 -0.119 RESID 177 (P): C 177.740 177.740 177.706 0.034 RESID 177 (P): CA 65.002 65.002 64.542 0.460 RESID 177 (P): CB 32.067 32.067 32.583 -0.516 RESID 178 (N): N 114.410 114.410 115.640 -1.230 RESID 178 (N): HA 4.582 4.582 4.739 -0.157 RESID 178 (N): C 175.590 175.590 176.637 -1.047 RESID 178 (N): CA 53.315 53.315 54.083 -0.768 RESID 178 (N): CB 37.384 37.384 38.432 -1.048 RESID 178 (N): H 8.650 8.650 8.353 0.297 RESID 179 (E): N 129.180 129.180 119.204 9.976 RESID 179 (E): HA 4.144 4.144 4.190 -0.046 RESID 179 (E): CA 57.565 57.565 57.781 -0.215 RESID 179 (E): CB 30.883 30.883 30.072 0.811 RESID 179 (E): H 7.820 7.820 8.446 -0.626 RESID 180 (N): N 119.300 119.300 115.648 3.652 RESID 180 (N): HA 4.670 4.670 4.755 -0.085 RESID 180 (N): C 174.630 174.630 173.463 1.167 RESID 180 (N): CA 52.890 52.890 53.033 -0.143 RESID 180 (N): CB 38.861 38.861 40.240 -1.379 RESID 180 (N): H 8.330 8.330 7.683 0.647 RESID 181 (L): N 123.830 123.830 127.020 -3.190 RESID 181 (L): HA 4.547 4.547 4.289 0.258 RESID 181 (L): CA 52.980 52.980 54.322 -1.342 RESID 181 (L): CB 41.520 41.520 42.618 -1.098 RESID 181 (L): H 8.140 8.140 8.405 -0.265 RESID 182 (P): C 176.300 176.300 176.727 -0.427 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.166 ----- RESID 73 (G): -3.307 ----- 0.732 0.511 ----- -0.004 RESID 74 (G): 0.645 ----- 0.351 -0.231 ----- 0.554 RESID 75 (E): -2.470 0.227 2.215 0.130 -0.307 -0.187 RESID 76 (N): -2.636 -0.223 0.802 -0.422 -1.938 -0.127 RESID 77 (E): 4.211 -0.016 1.352 -0.750 0.390 0.095 RESID 78 (R): 0.906 -0.101 0.878 -0.148 -1.192 -0.226 RESID 79 (E): 3.949 -0.168 3.028 -0.210 -0.753 0.278 RESID 80 (D): 3.695 -0.024 1.385 -0.338 -0.727 0.503 RESID 81 (L): -1.625 0.058 ----- -1.120 2.106 0.001 RESID 82 (E): -1.807 -0.153 ----- 2.596 -1.097 0.014 RESID 84 (E): -0.182 -0.256 -1.893 0.123 ----- -0.095 RESID 85 (W): 1.304 -0.264 -0.558 2.005 -1.502 -0.097 RESID 86 (K): 1.037 0.049 ----- -2.656 1.795 -0.591 RESID 87 (P): ----- -1.305 ----- 3.457 -1.391 ----- RESID 88 (P): ----- -0.799 -0.646 3.021 -1.597 ----- RESID 89 (D): -2.684 -0.410 -1.192 -0.375 -1.792 -0.534 RESID 90 (E): -5.110 -0.098 1.081 0.793 0.341 -0.312 RESID 91 (E): -0.816 -0.080 -0.324 0.087 -0.246 -0.356 RESID 92 (L): 2.796 -0.108 0.116 0.803 -0.672 0.132 RESID 93 (I): -2.665 -0.224 0.531 1.153 0.320 0.816 RESID 94 (K): -2.158 -0.136 -0.476 -0.608 -1.314 -0.891 RESID 95 (K): -3.178 0.069 1.410 0.428 0.895 0.177 RESID 96 (L): -0.093 -0.246 -1.225 0.223 1.121 0.784 RESID 97 (V): 0.803 -0.374 0.649 2.041 -0.657 0.702 RESID 98 (D): -0.661 -0.193 1.312 0.196 -0.869 0.664 RESID 99 (Q): -1.276 -0.184 -0.851 -1.260 0.711 -0.383 RESID 100 (I): -1.890 -0.061 0.714 1.120 -0.096 0.865 RESID 101 (E): -0.635 -0.182 1.029 1.859 -1.370 1.324 RESID 102 (F): -0.777 -0.155 2.030 1.983 -2.361 0.061 RESID 103 (Y): -3.134 0.017 0.300 -1.835 -1.632 -0.991 RESID 104 (F): -2.710 0.623 -1.284 0.944 1.665 -0.082 RESID 105 (S): 2.294 0.102 -0.469 0.410 0.456 0.491 RESID 106 (D): -3.211 -0.007 0.499 1.347 -0.640 0.518 RESID 107 (E): -1.366 -0.463 1.052 1.436 0.053 0.062 RESID 108 (N): -1.595 -0.163 0.561 2.233 0.988 -0.417 RESID 109 (L): -1.039 -0.027 -2.491 0.057 0.385 0.693 RESID 110 (E): -4.649 -1.557 -0.360 -0.310 -0.332 -0.512 RESID 111 (K): -1.069 -0.180 0.734 -0.538 0.686 -0.916 RESID 112 (D): 1.793 0.337 -1.048 0.062 -0.402 0.164 RESID 113 (A): 3.427 0.009 1.713 0.992 0.059 0.056 RESID 114 (F): 1.791 -0.257 0.761 2.123 0.567 1.466 RESID 115 (L): 1.202 -0.089 1.360 1.577 -0.678 0.268 RESID 116 (L): 0.703 -0.296 -0.790 1.550 0.075 1.102 RESID 117 (K): -2.447 0.003 0.891 0.270 -0.492 -0.072 RESID 118 (H): -0.772 -0.347 ----- 2.879 0.490 -0.795 RESID 119 (V): 8.612 -0.227 ----- -2.279 -0.377 0.029 RESID 124 (L): -3.703 -1.509 ----- -0.567 -0.242 -0.573 RESID 125 (G): 1.214 ----- ----- 1.797 ----- 0.307 RESID 126 (Y): ----- -0.461 2.599 1.164 ----- ----- RESID 127 (V): -0.050 -0.155 ----- -1.279 1.950 0.884 RESID 128 (S): -2.818 -0.210 -0.024 -0.148 -0.409 0.007 RESID 129 (V): 1.407 -0.045 ----- 1.301 0.076 -0.374 RESID 130 (K): ----- ----- 0.011 ----- ----- ----- RESID 131 (L): 2.379 -0.011 2.113 0.510 -0.013 -0.375 RESID 132 (L): 0.555 0.068 -0.664 0.289 0.607 0.000 RESID 133 (T): 3.165 0.332 -2.634 1.064 1.391 0.111 RESID 134 (S): -2.329 0.369 -0.199 0.240 1.544 0.569 RESID 135 (F): 0.008 0.331 ----- 0.342 -1.232 -0.036 RESID 136 (K): ----- -0.004 0.395 -2.742 0.572 ----- RESID 137 (K): -0.557 0.207 1.052 1.301 0.118 1.039 RESID 138 (V): 1.096 -0.170 -0.583 0.967 -1.360 0.244 RESID 139 (K): 1.038 0.239 0.475 -0.879 -1.387 -0.539 RESID 140 (H): -3.107 -0.001 -0.018 0.571 0.612 -0.572 RESID 141 (L): 0.122 -0.052 ----- -1.039 0.187 -0.087 RESID 142 (T): 3.907 -0.069 -3.342 0.598 -1.112 0.374 RESID 143 (R): -0.306 0.467 1.627 -1.229 0.250 -0.307 RESID 144 (D): 4.281 0.057 0.261 0.267 3.395 0.393 RESID 145 (W): 6.432 0.062 -1.020 -2.583 -1.219 0.705 RESID 146 (R): 4.089 1.023 2.730 0.046 0.157 -0.205 RESID 147 (T): 4.970 -0.066 -1.392 1.312 1.778 0.259 RESID 148 (T): 0.795 0.147 -0.305 -0.632 -0.030 -0.486 RESID 149 (A): -3.570 -0.336 -0.107 1.159 -0.015 1.211 RESID 150 (H): -3.654 -0.232 0.255 1.603 1.075 -0.289 RESID 151 (A): -5.643 -0.162 -1.185 -0.556 1.320 -0.598 RESID 152 (L): -8.111 -0.283 -1.087 0.133 0.069 -0.028 RESID 153 (K): 2.069 -0.345 -0.629 0.011 -1.156 -0.322 RESID 154 (Y): 0.221 -0.437 0.909 1.104 -1.359 0.311 RESID 155 (S): -3.782 -0.190 1.565 -0.485 1.197 -1.362 RESID 156 (V): -3.672 0.374 0.755 -5.406 -0.273 0.466 RESID 157 (V): -2.993 0.300 -1.458 -1.854 1.358 -0.584 RESID 158 (L): 3.461 0.159 -0.386 0.118 -1.074 0.156 RESID 159 (E): -3.039 0.148 ----- -0.928 3.946 0.749 RESID 160 (L): -0.169 0.527 1.934 -0.411 1.632 0.478 RESID 161 (N): 0.965 0.116 0.342 -2.056 -2.741 0.176 RESID 162 (E): -4.891 -0.061 0.106 0.906 -0.419 0.075 RESID 163 (D): -3.193 -0.215 0.029 -1.569 0.086 -0.773 RESID 164 (H): -4.390 -0.173 -2.224 -0.219 -0.485 -0.718 RESID 165 (R): -1.892 -0.100 0.040 1.329 0.803 0.003 RESID 166 (K): 1.442 -0.183 -3.117 0.689 1.693 0.925 RESID 167 (V): -1.162 0.958 -1.825 -3.706 1.854 0.330 RESID 168 (R): -2.882 0.060 -0.201 -1.065 -0.403 -0.254 RESID 169 (R): -1.377 0.062 1.425 0.512 0.225 0.562 RESID 170 (T): 2.234 -0.521 ----- 1.760 -1.108 -0.195 RESID 171 (T): -0.884 -0.189 ----- 0.193 -0.587 0.282 RESID 172 (P): ----- -0.124 ----- -2.313 -0.811 ----- RESID 173 (V): 5.196 -0.380 ----- 2.082 -1.793 0.321 RESID 174 (P): ----- -0.149 ----- -3.845 -0.049 ----- RESID 175 (L): 1.048 -0.512 1.353 -0.383 -0.982 -0.179 RESID 176 (F): 15.579 -0.239 ----- 2.534 -1.131 2.046 RESID 177 (P): ----- -0.119 0.034 0.460 -0.516 ----- RESID 178 (N): -1.230 -0.157 -1.047 -0.768 -1.048 0.297 RESID 179 (E): 9.976 -0.046 ----- -0.215 0.811 -0.626 RESID 180 (N): 3.652 -0.085 1.167 -0.143 -1.379 0.647 RESID 181 (L): -3.190 0.258 ----- -1.342 -1.098 -0.265 RESID 182 (P): ----- ----- -0.427 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.459 ppm Count: 96 Average Difference: 0.084 +/- 3.476 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 107 Average Difference: 0.109 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.292 ppm Count: 84 Average Difference: -0.133 +/- 1.293 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 104 Average Difference: -0.151 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 100 Average Difference: 0.019 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 96 Average Difference: -0.088 +/- 0.580 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 71 (A): HA 4.340 4.340 4.266 0.074 RESID 71 (A): CA 54.633 54.633 52.067 2.566 RESID 71 (A): CB 18.769 18.769 18.616 0.153 RESID 72 (S): CB 71.097 71.097 63.482 7.615 RESID 73 (G): N 111.220 111.220 109.270 1.950 RESID 73 (G): C 174.830 174.830 173.792 1.038 RESID 73 (G): CA 45.362 45.362 44.283 1.079 RESID 73 (G): H 8.490 8.490 7.929 0.561 RESID 74 (G): N 108.920 108.920 109.846 -0.926 RESID 74 (G): C 174.590 174.590 173.635 0.955 RESID 74 (G): CA 44.475 44.475 45.239 -0.764 RESID 74 (G): H 8.310 8.310 8.357 -0.047 RESID 75 (E): N 120.660 120.660 122.633 -1.973 RESID 75 (E): HA 4.199 4.199 4.442 -0.243 RESID 75 (E): C 176.640 176.640 175.357 1.283 RESID 75 (E): CA 57.065 57.065 55.004 2.062 RESID 75 (E): CB 29.702 29.702 30.179 -0.477 RESID 75 (E): H 8.520 8.520 8.510 0.010 RESID 76 (N): N 118.870 118.870 116.622 2.248 RESID 76 (N): HA 4.611 4.611 4.382 0.229 RESID 76 (N): C 175.310 175.310 174.561 0.749 RESID 76 (N): CA 53.315 53.315 53.757 -0.442 RESID 76 (N): CB 38.441 38.441 38.495 -0.054 RESID 76 (N): H 8.510 8.510 8.059 0.451 RESID 77 (E): N 121.120 121.120 120.165 0.955 RESID 77 (E): HA 4.217 4.217 4.462 -0.245 RESID 77 (E): C 176.880 176.880 176.387 0.493 RESID 77 (E): CA 56.920 56.920 55.367 1.553 RESID 77 (E): CB 29.997 29.997 31.206 -1.209 RESID 77 (E): H 8.310 8.310 8.422 -0.112 RESID 78 (R): N 121.400 121.400 122.116 -0.716 RESID 78 (R): HA 4.278 4.278 4.148 0.130 RESID 78 (R): C 176.390 176.390 174.794 1.596 RESID 78 (R): CA 56.220 56.220 57.499 -1.280 RESID 78 (R): CB 30.293 30.293 28.763 1.530 RESID 78 (R): H 8.290 8.290 8.859 -0.569 RESID 79 (E): N 122.330 122.330 116.980 5.350 RESID 79 (E): HA 4.234 4.234 4.409 -0.175 RESID 79 (E): C 177.750 177.750 175.696 2.054 RESID 79 (E): CA 56.590 56.590 56.734 -0.144 RESID 79 (E): CB 30.130 30.130 30.482 -0.352 RESID 79 (E): H 8.500 8.500 8.223 0.277 RESID 80 (D): N 121.420 121.420 118.684 2.736 RESID 80 (D): HA 4.558 4.558 4.701 -0.143 RESID 80 (D): C 176.220 176.220 177.846 -1.626 RESID 80 (D): CA 54.250 54.250 54.605 -0.354 RESID 80 (D): CB 40.930 40.930 42.200 -1.270 RESID 80 (D): H 8.470 8.470 8.321 0.149 RESID 81 (L): N 122.090 122.090 120.891 1.199 RESID 81 (L): HA 4.279 4.279 4.173 0.106 RESID 81 (L): CA 55.120 55.120 56.984 -1.864 RESID 81 (L): CB 42.407 42.407 42.083 0.324 RESID 81 (L): H 8.130 8.130 8.128 0.002 RESID 82 (E): N 121.387 121.387 118.420 2.967 RESID 82 (E): HA 4.286 4.286 4.417 -0.131 RESID 82 (E): CA 58.769 58.769 56.189 2.580 RESID 82 (E): CB 29.997 29.997 30.719 -0.722 RESID 82 (E): H 8.395 8.395 8.359 0.036 RESID 84 (E): N 122.202 122.202 121.268 0.934 RESID 84 (E): HA 4.233 4.233 4.503 -0.270 RESID 84 (E): C 174.970 174.970 175.545 -0.575 RESID 84 (E): CA 55.769 55.769 55.967 -0.198 RESID 84 (E): H 8.441 8.441 8.585 -0.144 RESID 85 (W): N 125.675 125.675 125.205 0.470 RESID 85 (W): HA 4.199 4.199 4.630 -0.431 RESID 85 (W): C 174.920 174.920 176.612 -1.692 RESID 85 (W): CA 59.159 59.159 55.448 3.711 RESID 85 (W): CB 28.879 28.879 29.967 -1.088 RESID 85 (W): H 8.384 8.384 8.574 -0.190 RESID 86 (K): N 127.860 127.860 130.036 -2.176 RESID 86 (K): HA 4.177 4.177 4.395 -0.218 RESID 86 (K): CA 52.090 52.090 53.770 -1.680 RESID 86 (K): CB 33.543 33.543 32.681 0.862 RESID 86 (K): H 7.190 7.190 8.441 -1.251 RESID 87 (P): HA 3.192 3.192 4.533 -1.341 RESID 87 (P): CA 64.610 64.610 61.577 3.033 RESID 87 (P): CB 29.702 29.702 31.611 -1.909 RESID 88 (P): HA 3.826 3.826 4.361 -0.535 RESID 88 (P): C 174.710 174.710 175.987 -1.277 RESID 88 (P): CA 64.906 64.906 62.492 2.414 RESID 88 (P): CB 32.065 32.065 32.395 -0.330 RESID 89 (D): N 117.210 117.210 119.542 -2.332 RESID 89 (D): HA 4.417 4.417 4.678 -0.261 RESID 89 (D): C 175.760 175.760 176.987 -1.227 RESID 89 (D): CA 52.784 52.784 53.442 -0.658 RESID 89 (D): CB 41.628 41.628 43.069 -1.441 RESID 89 (D): H 7.890 7.890 8.361 -0.471 RESID 90 (E): N 117.530 117.530 122.110 -4.580 RESID 90 (E): HA 3.701 3.701 3.827 -0.126 RESID 90 (E): C 178.630 178.630 177.679 0.951 RESID 90 (E): CA 60.230 60.230 59.668 0.562 RESID 90 (E): CB 29.411 29.411 28.881 0.530 RESID 90 (E): H 8.560 8.560 8.870 -0.310 RESID 91 (E): N 119.410 119.410 120.131 -0.721 RESID 91 (E): HA 3.977 3.977 4.052 -0.075 RESID 91 (E): C 178.650 178.650 179.051 -0.401 RESID 91 (E): CA 59.159 59.159 59.126 0.033 RESID 91 (E): CB 28.847 28.847 29.024 -0.177 RESID 91 (E): H 8.210 8.210 8.623 -0.413 RESID 92 (L): N 122.690 122.690 119.878 2.812 RESID 92 (L): HA 4.141 4.141 4.262 -0.121 RESID 92 (L): C 178.980 178.980 178.873 0.107 RESID 92 (L): CA 57.565 57.565 56.649 0.916 RESID 92 (L): CB 40.930 40.930 41.600 -0.670 RESID 92 (L): H 7.900 7.900 7.788 0.112 RESID 93 (I): N 118.640 118.640 121.405 -2.765 RESID 93 (I): HA 3.440 3.440 3.670 -0.230 RESID 93 (I): C 178.500 178.500 178.048 0.452 RESID 93 (I): CA 66.770 66.770 65.617 1.153 RESID 93 (I): CB 37.910 37.910 37.591 0.319 RESID 93 (I): H 8.390 8.390 7.651 0.739 RESID 94 (K): N 117.950 117.950 120.000 -2.050 RESID 94 (K): HA 3.841 3.841 4.023 -0.182 RESID 94 (K): C 178.660 178.660 179.056 -0.396 RESID 94 (K): CA 59.540 59.540 59.917 -0.377 RESID 94 (K): CB 30.980 30.980 32.311 -1.331 RESID 94 (K): H 7.560 7.560 8.562 -1.002 RESID 95 (K): N 116.640 116.640 119.687 -3.047 RESID 95 (K): HA 4.094 4.094 4.041 0.053 RESID 95 (K): C 180.510 180.510 178.690 1.820 RESID 95 (K): CA 59.750 59.750 59.503 0.247 RESID 95 (K): CB 33.247 33.247 32.459 0.788 RESID 95 (K): H 7.660 7.660 7.421 0.239 RESID 96 (L): N 120.810 120.810 120.515 0.295 RESID 96 (L): HA 3.914 3.914 4.036 -0.122 RESID 96 (L): C 178.490 178.490 179.320 -0.830 RESID 96 (L): CA 58.590 58.590 58.039 0.551 RESID 96 (L): CB 43.293 43.293 42.250 1.043 RESID 96 (L): H 8.510 8.510 7.809 0.701 RESID 97 (V): N 119.720 119.720 118.710 1.010 RESID 97 (V): HA 3.250 3.250 3.651 -0.401 RESID 97 (V): C 177.990 177.990 176.810 1.180 RESID 97 (V): CA 68.189 68.189 66.730 1.459 RESID 97 (V): CB 31.179 31.179 31.841 -0.662 RESID 97 (V): H 8.840 8.840 7.940 0.900 RESID 98 (D): N 117.970 117.970 117.944 0.026 RESID 98 (D): HA 4.345 4.345 4.521 -0.176 RESID 98 (D): C 179.880 179.880 178.621 1.259 RESID 98 (D): CA 57.034 57.034 57.025 0.009 RESID 98 (D): CB 40.035 40.035 40.665 -0.630 RESID 98 (D): H 8.420 8.420 7.626 0.794 RESID 99 (Q): N 118.030 118.030 119.348 -1.318 RESID 99 (Q): HA 4.045 4.045 4.220 -0.175 RESID 99 (Q): C 177.980 177.980 178.869 -0.889 RESID 99 (Q): CA 57.600 57.600 58.459 -0.860 RESID 99 (Q): CB 29.406 29.406 28.596 0.810 RESID 99 (Q): H 7.920 7.920 8.321 -0.401 RESID 100 (I): N 119.140 119.140 120.979 -1.839 RESID 100 (I): HA 4.069 4.069 4.143 -0.074 RESID 100 (I): C 178.690 178.690 178.316 0.374 RESID 100 (I): CA 65.190 65.190 63.974 1.216 RESID 100 (I): CB 36.497 36.497 36.513 -0.016 RESID 100 (I): H 8.660 8.660 7.682 0.978 RESID 101 (E): N 119.410 119.410 119.868 -0.458 RESID 101 (E): HA 3.856 3.856 4.084 -0.228 RESID 101 (E): C 180.210 180.210 178.172 2.038 RESID 101 (E): CA 61.400 61.400 59.575 1.825 RESID 101 (E): CB 28.224 28.224 29.516 -1.292 RESID 101 (E): H 9.220 9.220 7.880 1.340 RESID 102 (F): N 118.190 118.190 117.448 0.742 RESID 102 (F): HA 4.247 4.247 4.366 -0.119 RESID 102 (F): C 179.540 179.540 177.633 1.907 RESID 102 (F): CA 62.346 62.346 60.324 2.022 RESID 102 (F): CB 37.379 37.379 39.909 -2.530 RESID 102 (F): H 7.720 7.720 7.542 0.178 RESID 103 (Y): N 120.220 120.220 123.254 -3.034 RESID 103 (Y): HA 4.248 4.248 4.302 -0.054 RESID 103 (Y): C 176.620 176.620 176.491 0.129 RESID 103 (Y): CA 59.159 59.159 60.786 -1.627 RESID 103 (Y): CB 36.316 36.316 38.225 -1.909 RESID 103 (Y): H 7.860 7.860 8.800 -0.940 RESID 104 (F): N 112.310 112.310 116.779 -4.469 RESID 104 (F): HA 4.257 4.257 3.563 0.694 RESID 104 (F): C 173.850 173.850 174.998 -1.148 RESID 104 (F): CA 59.500 59.500 57.417 2.083 RESID 104 (F): CB 40.339 40.339 38.839 1.500 RESID 104 (F): H 7.530 7.530 8.105 -0.575 RESID 105 (S): N 117.570 117.570 115.149 2.421 RESID 105 (S): HA 4.299 4.299 3.954 0.345 RESID 105 (S): C 174.770 174.770 175.435 -0.665 RESID 105 (S): CA 58.720 58.720 58.080 0.640 RESID 105 (S): CB 64.680 64.680 64.184 0.496 RESID 105 (S): H 7.700 7.700 7.056 0.644 RESID 106 (D): N 123.930 123.930 127.253 -3.323 RESID 106 (D): HA 4.355 4.355 3.956 0.399 RESID 106 (D): C 178.370 178.370 177.427 0.943 RESID 106 (D): CA 58.530 58.530 57.266 1.264 RESID 106 (D): CB 39.504 39.504 40.203 -0.699 RESID 106 (D): H 9.350 9.350 8.588 0.762 RESID 107 (E): N 117.090 117.090 117.297 -0.207 RESID 107 (E): HA 3.875 3.875 4.114 -0.239 RESID 107 (E): C 178.540 178.540 177.414 1.126 RESID 107 (E): CA 59.159 59.159 57.563 1.596 RESID 107 (E): CB 28.879 28.879 29.252 -0.372 RESID 107 (E): H 8.510 8.510 7.835 0.675 RESID 108 (N): N 114.920 114.920 116.605 -1.685 RESID 108 (N): HA 4.395 4.395 4.628 -0.233 RESID 108 (N): C 177.350 177.350 176.889 0.461 RESID 108 (N): CA 56.503 56.503 54.437 2.066 RESID 108 (N): CB 40.035 40.035 38.809 1.226 RESID 108 (N): H 7.370 7.370 7.944 -0.574 RESID 109 (L): N 119.790 119.790 122.064 -2.274 RESID 109 (L): HA 3.832 3.832 4.078 -0.246 RESID 109 (L): C 176.640 176.640 179.356 -2.716 RESID 109 (L): CA 58.380 58.380 58.811 -0.431 RESID 109 (L): CB 41.816 41.816 41.241 0.575 RESID 109 (L): H 8.810 8.810 8.396 0.414 RESID 110 (E): N 114.190 114.190 118.010 -3.820 RESID 110 (E): HA 2.753 2.753 4.576 -1.823 RESID 110 (E): C 177.170 177.170 177.171 -0.001 RESID 110 (E): CA 58.610 58.610 59.142 -0.532 RESID 110 (E): CB 28.879 28.879 29.569 -0.690 RESID 110 (E): H 7.260 7.260 7.690 -0.430 RESID 111 (K): N 114.020 114.020 114.601 -0.581 RESID 111 (K): HA 4.369 4.369 4.464 -0.095 RESID 111 (K): C 176.160 176.160 175.936 0.224 RESID 111 (K): CA 55.440 55.440 56.396 -0.956 RESID 111 (K): CB 33.838 33.838 33.343 0.495 RESID 111 (K): H 6.950 6.950 7.731 -0.781 RESID 112 (D): N 123.600 123.600 122.381 1.219 RESID 112 (D): HA 4.424 4.424 5.049 -0.625 RESID 112 (D): C 173.950 173.950 175.661 -1.711 RESID 112 (D): CA 52.800 52.800 53.804 -1.004 RESID 112 (D): CB 40.035 40.035 41.598 -1.563 RESID 112 (D): H 7.850 7.850 7.960 -0.110 RESID 113 (A): N 126.190 126.190 122.863 3.327 RESID 113 (A): HA 4.013 4.013 4.279 -0.266 RESID 113 (A): C 180.040 180.040 178.561 1.479 RESID 113 (A): CA 54.909 54.909 54.182 0.727 RESID 113 (A): CB 18.769 18.769 18.706 0.063 RESID 113 (A): H 7.930 7.930 8.179 -0.249 RESID 114 (F): N 117.990 117.990 118.363 -0.373 RESID 114 (F): HA 4.206 4.206 4.354 -0.148 RESID 114 (F): C 177.330 177.330 176.542 0.788 RESID 114 (F): CA 61.230 61.230 59.738 1.492 RESID 114 (F): CB 38.972 38.972 38.508 0.464 RESID 114 (F): H 8.270 8.270 7.994 0.276 RESID 115 (L): N 120.710 120.710 118.643 2.067 RESID 115 (L): HA 3.932 3.932 3.383 0.549 RESID 115 (L): C 179.100 179.100 176.947 2.153 RESID 115 (L): CA 57.370 57.370 55.529 1.841 RESID 115 (L): CB 41.816 41.816 41.429 0.387 RESID 115 (L): H 7.910 7.910 7.422 0.488 RESID 116 (L): N 119.340 119.340 117.856 1.484 RESID 116 (L): HA 3.886 3.886 4.377 -0.491 RESID 116 (L): C 178.210 178.210 178.957 -0.747 RESID 116 (L): CA 58.120 58.120 57.674 0.446 RESID 116 (L): CB 40.930 40.930 42.364 -1.434 RESID 116 (L): H 8.560 8.560 7.448 1.112 RESID 117 (K): N 116.530 116.530 119.293 -2.763 RESID 117 (K): HA 3.849 3.849 4.029 -0.180 RESID 117 (K): C 179.500 179.500 178.919 0.581 RESID 117 (K): CA 59.620 59.620 59.026 0.594 RESID 117 (K): CB 31.474 31.474 31.905 -0.431 RESID 117 (K): H 7.700 7.700 7.800 -0.100 RESID 118 (H): N 117.150 117.150 117.820 -0.670 RESID 118 (H): HA 3.943 3.943 4.304 -0.361 RESID 118 (H): CA 61.283 61.283 58.901 2.382 RESID 118 (H): CB 30.473 30.473 29.934 0.539 RESID 118 (H): H 7.120 7.120 7.735 -0.615 RESID 119 (V): N 120.888 120.888 112.163 8.725 RESID 119 (V): HA 3.888 3.888 4.092 -0.204 RESID 119 (V): CA 61.451 61.451 64.886 -3.435 RESID 119 (V): CB 32.065 32.065 31.672 0.393 RESID 119 (V): H 8.005 8.005 7.600 0.405 RESID 124 (L): N 118.519 118.519 120.620 -2.101 RESID 124 (L): HA 3.095 3.095 4.359 -1.264 RESID 124 (L): CA 54.065 54.065 56.261 -2.196 RESID 124 (L): CB 42.407 42.407 42.280 0.127 RESID 124 (L): H 7.413 7.413 8.619 -1.206 RESID 125 (G): N 108.897 108.897 102.877 6.020 RESID 125 (G): CA 45.953 45.953 45.042 0.911 RESID 125 (G): H 8.100 8.100 7.944 0.156 RESID 126 (Y): HA 4.464 4.464 4.720 -0.256 RESID 126 (Y): C 176.920 176.920 174.370 2.550 RESID 126 (Y): CA 56.428 56.428 57.991 -1.563 RESID 127 (V): N 120.600 120.600 123.021 -2.421 RESID 127 (V): HA 4.188 4.188 4.169 0.019 RESID 127 (V): CA 60.810 60.810 62.073 -1.263 RESID 127 (V): CB 35.611 35.611 32.901 2.711 RESID 127 (V): H 9.640 9.640 8.389 1.251 RESID 128 (S): N 119.600 119.600 123.568 -3.968 RESID 128 (S): HA 4.429 4.429 4.505 -0.076 RESID 128 (S): C 175.780 175.780 175.665 0.115 RESID 128 (S): CA 58.180 58.180 58.293 -0.113 RESID 128 (S): CB 63.260 63.260 63.306 -0.046 RESID 128 (S): H 8.630 8.630 8.805 -0.175 RESID 129 (V): N 129.140 129.140 126.577 2.563 RESID 129 (V): HA 3.586 3.586 3.640 -0.054 RESID 129 (V): CA 66.390 66.390 66.185 0.205 RESID 129 (V): CB 31.770 31.770 32.024 -0.254 RESID 129 (V): H 8.800 8.800 9.032 -0.232 RESID 130 (K): C 178.830 178.830 178.948 -0.118 RESID 131 (L): N 122.480 122.480 120.459 2.021 RESID 131 (L): HA 3.959 3.959 4.138 -0.179 RESID 131 (L): C 180.140 180.140 178.202 1.938 RESID 131 (L): CA 58.060 58.060 57.466 0.594 RESID 131 (L): CB 41.520 41.520 41.633 -0.113 RESID 131 (L): H 7.470 7.470 7.583 -0.113 RESID 132 (L): N 118.680 118.680 118.684 -0.004 RESID 132 (L): HA 3.954 3.954 4.085 -0.131 RESID 132 (L): C 177.580 177.580 179.476 -1.896 RESID 132 (L): CA 58.096 58.096 57.954 0.142 RESID 132 (L): CB 41.628 41.628 41.133 0.494 RESID 132 (L): H 7.470 7.470 7.518 -0.048 RESID 133 (T): N 112.120 112.120 111.562 0.558 RESID 133 (T): HA 3.938 3.938 3.991 -0.053 RESID 133 (T): C 172.470 172.470 174.984 -2.514 RESID 133 (T): CA 65.560 65.560 65.855 -0.295 RESID 133 (T): CB 69.490 69.490 68.694 0.796 RESID 133 (T): H 7.520 7.520 7.929 -0.409 RESID 134 (S): N 113.230 113.230 114.561 -1.331 RESID 134 (S): HA 4.401 4.401 4.050 0.351 RESID 134 (S): C 174.450 174.450 173.531 0.919 RESID 134 (S): CA 58.730 58.730 57.493 1.237 RESID 134 (S): CB 64.471 64.471 63.331 1.140 RESID 134 (S): H 7.370 7.370 7.442 -0.072 RESID 135 (F): N 124.420 124.420 124.894 -0.474 RESID 135 (F): HA 4.604 4.604 4.611 -0.007 RESID 135 (F): CA 56.280 56.280 54.650 1.630 RESID 135 (F): CB 37.910 37.910 39.982 -2.072 RESID 135 (F): H 7.550 7.550 7.381 0.169 RESID 136 (K): HA 3.720 3.720 3.685 0.035 RESID 136 (K): C 178.200 178.200 176.753 1.447 RESID 136 (K): CA 57.315 57.315 59.433 -2.118 RESID 136 (K): CB 32.656 32.656 31.386 1.270 RESID 137 (K): N 113.900 113.900 115.598 -1.698 RESID 137 (K): HA 4.091 4.091 3.877 0.214 RESID 137 (K): C 178.280 178.280 177.152 1.128 RESID 137 (K): CA 58.790 58.790 57.538 1.252 RESID 137 (K): CB 31.770 31.770 31.372 0.398 RESID 137 (K): H 7.990 7.990 6.805 1.185 RESID 138 (V): N 118.460 118.460 117.723 0.737 RESID 138 (V): HA 3.740 3.740 3.908 -0.168 RESID 138 (V): C 177.590 177.590 177.788 -0.198 RESID 138 (V): CA 66.010 66.010 64.704 1.306 RESID 138 (V): CB 31.179 31.179 32.566 -1.387 RESID 138 (V): H 7.840 7.840 7.418 0.422 RESID 139 (K): N 119.470 119.470 119.332 0.138 RESID 139 (K): HA 4.662 4.662 4.071 0.591 RESID 139 (K): C 177.520 177.520 179.065 -1.545 RESID 139 (K): CA 58.270 58.270 58.964 -0.694 RESID 139 (K): CB 30.588 30.588 31.315 -0.727 RESID 139 (K): H 7.800 7.800 8.373 -0.573 RESID 140 (H): N 114.770 114.770 119.697 -4.927 RESID 140 (H): HA 4.396 4.396 4.473 -0.077 RESID 140 (H): C 176.060 176.060 175.586 0.474 RESID 140 (H): CA 57.034 57.034 57.652 -0.618 RESID 140 (H): CB 30.473 30.473 29.113 1.360 RESID 140 (H): H 7.220 7.220 7.931 -0.711 RESID 141 (L): N 119.310 119.310 119.214 0.096 RESID 141 (L): HA 4.237 4.237 4.285 -0.048 RESID 141 (L): CA 55.790 55.790 56.859 -1.069 RESID 141 (L): CB 42.998 42.998 42.763 0.235 RESID 141 (L): H 7.990 7.990 8.123 -0.133 RESID 142 (T): N 113.150 113.150 109.940 3.210 RESID 142 (T): HA 4.414 4.414 4.633 -0.219 RESID 142 (T): C 169.770 169.770 173.414 -3.644 RESID 142 (T): CA 61.770 61.770 60.892 0.878 RESID 142 (T): CB 69.040 69.040 71.356 -2.316 RESID 142 (T): H 8.280 8.280 7.707 0.573 RESID 143 (R): N 120.030 120.030 120.209 -0.179 RESID 143 (R): HA 4.627 4.627 3.657 0.970 RESID 143 (R): C 176.220 176.220 175.528 0.692 RESID 143 (R): CA 54.480 54.480 58.352 -3.872 RESID 143 (R): CB 30.588 30.588 30.343 0.245 RESID 143 (R): H 8.210 8.210 8.471 -0.261 RESID 144 (D): N 123.740 123.740 121.208 2.532 RESID 144 (D): HA 4.870 4.870 4.519 0.351 RESID 144 (D): C 176.740 176.740 176.785 -0.045 RESID 144 (D): CA 52.680 52.680 54.259 -1.579 RESID 144 (D): CB 43.589 43.589 39.003 4.586 RESID 144 (D): H 8.510 8.510 8.321 0.189 RESID 145 (W): N 127.670 127.670 122.660 5.010 RESID 145 (W): HA 4.524 4.524 4.626 -0.102 RESID 145 (W): C 176.500 176.500 177.158 -0.658 RESID 145 (W): CA 56.133 56.133 57.954 -1.821 RESID 145 (W): CB 27.633 27.633 28.415 -0.781 RESID 145 (W): H 8.880 8.880 7.884 0.996 RESID 146 (R): N 121.190 121.190 118.339 2.851 RESID 146 (R): HA 4.724 4.724 4.384 0.340 RESID 146 (R): C 180.660 180.660 178.543 2.117 RESID 146 (R): CA 58.630 58.630 58.848 -0.218 RESID 146 (R): CB 27.929 27.929 29.265 -1.337 RESID 146 (R): H 7.640 7.640 8.153 -0.513 RESID 147 (T): N 120.360 120.360 117.416 2.944 RESID 147 (T): HA 4.694 4.694 4.200 0.494 RESID 147 (T): C 175.110 175.110 176.082 -0.972 RESID 147 (T): CA 67.658 67.658 67.019 0.639 RESID 147 (T): CB 70.314 70.314 68.233 2.081 RESID 147 (T): H 7.790 7.790 8.479 -0.689 RESID 148 (T): N 118.990 118.990 118.022 0.968 RESID 148 (T): HA 4.175 4.175 4.110 0.065 RESID 148 (T): C 175.730 175.730 175.725 0.005 RESID 148 (T): CA 66.910 66.910 66.740 0.170 RESID 148 (T): CB 68.474 68.474 68.837 -0.363 RESID 148 (T): H 7.520 7.520 7.863 -0.343 RESID 149 (A): N 120.840 120.840 124.590 -3.750 RESID 149 (A): HA 3.836 3.836 4.114 -0.278 RESID 149 (A): C 178.510 178.510 178.847 -0.337 RESID 149 (A): CA 55.971 55.971 55.486 0.485 RESID 149 (A): CB 18.474 18.474 18.366 0.108 RESID 149 (A): H 8.750 8.750 8.435 0.315 RESID 150 (H): N 115.430 115.430 119.016 -3.586 RESID 150 (H): HA 3.972 3.972 4.256 -0.284 RESID 150 (H): C 177.730 177.730 177.474 0.256 RESID 150 (H): CA 60.221 60.221 59.218 1.003 RESID 150 (H): CB 31.535 31.535 30.204 1.331 RESID 150 (H): H 7.800 7.800 8.134 -0.334 RESID 151 (A): N 117.280 117.280 122.144 -4.864 RESID 151 (A): HA 4.148 4.148 4.249 -0.101 RESID 151 (A): C 178.660 178.660 180.247 -1.587 RESID 151 (A): CA 54.990 54.990 55.462 -0.472 RESID 151 (A): CB 19.849 19.849 18.186 1.663 RESID 151 (A): H 8.160 8.160 7.783 0.377 RESID 152 (L): N 112.510 112.510 120.853 -8.343 RESID 152 (L): HA 3.840 3.840 4.084 -0.244 RESID 152 (L): C 178.260 178.260 179.327 -1.067 RESID 152 (L): CA 56.750 56.750 56.610 0.140 RESID 152 (L): CB 41.225 41.225 41.047 0.178 RESID 152 (L): H 7.830 7.830 7.827 0.003 RESID 153 (K): N 120.530 120.530 119.808 0.722 RESID 153 (K): HA 3.715 3.715 3.985 -0.270 RESID 153 (K): C 177.240 177.240 178.348 -1.108 RESID 153 (K): CA 59.120 59.120 59.155 -0.035 RESID 153 (K): CB 31.179 31.179 32.248 -1.069 RESID 153 (K): H 7.500 7.500 8.013 -0.513 RESID 154 (Y): N 115.650 115.650 115.401 0.249 RESID 154 (Y): HA 4.223 4.223 4.641 -0.418 RESID 154 (Y): C 176.010 176.010 175.197 0.813 RESID 154 (Y): CA 58.096 58.096 56.840 1.256 RESID 154 (Y): CB 36.848 36.848 38.192 -1.344 RESID 154 (Y): H 8.020 8.020 7.730 0.290 RESID 155 (S): N 113.770 113.770 117.330 -3.560 RESID 155 (S): HA 4.515 4.515 4.702 -0.187 RESID 155 (S): C 175.610 175.610 173.994 1.616 RESID 155 (S): CA 57.450 57.450 57.582 -0.132 RESID 155 (S): CB 64.370 64.370 63.289 1.081 RESID 155 (S): H 7.110 7.110 8.502 -1.392 RESID 156 (V): N 121.740 121.740 125.480 -3.740 RESID 156 (V): HA 4.447 4.447 4.058 0.389 RESID 156 (V): C 177.090 177.090 176.062 1.028 RESID 156 (V): CA 57.340 57.340 62.104 -4.764 RESID 156 (V): CB 31.770 31.770 31.953 -0.183 RESID 156 (V): H 9.150 9.150 8.673 0.477 RESID 157 (V): N 117.050 117.050 119.594 -2.544 RESID 157 (V): HA 4.173 4.173 3.965 0.208 RESID 157 (V): C 174.660 174.660 176.424 -1.764 RESID 157 (V): CA 62.346 62.346 63.745 -1.399 RESID 157 (V): CB 33.129 33.129 31.660 1.469 RESID 157 (V): H 7.500 7.500 7.833 -0.333 RESID 158 (L): N 120.750 120.750 116.746 4.004 RESID 158 (L): HA 4.979 4.979 4.520 0.459 RESID 158 (L): C 175.570 175.570 176.036 -0.466 RESID 158 (L): CA 52.550 52.550 52.638 -0.088 RESID 158 (L): CB 42.691 42.691 43.699 -1.008 RESID 158 (L): H 7.570 7.570 7.388 0.182 RESID 159 (E): N 119.030 119.030 121.479 -2.449 RESID 159 (E): HA 4.644 4.644 4.460 0.183 RESID 159 (E): CA 53.846 53.846 54.857 -1.011 RESID 159 (E): CB 33.838 33.838 29.850 3.988 RESID 159 (E): H 8.990 8.990 8.149 0.841 RESID 160 (L): N 125.630 125.630 126.761 -1.131 RESID 160 (L): HA 5.129 5.129 4.564 0.565 RESID 160 (L): C 178.400 178.400 176.801 1.599 RESID 160 (L): CA 53.846 53.846 54.013 -0.167 RESID 160 (L): CB 45.362 45.362 43.923 1.438 RESID 160 (L): H 8.510 8.510 8.140 0.370 RESID 161 (N): N 120.300 120.300 119.780 0.520 RESID 161 (N): HA 4.538 4.538 4.599 -0.061 RESID 161 (N): C 176.730 176.730 176.757 -0.027 RESID 161 (N): CA 51.722 51.722 53.019 -1.297 RESID 161 (N): CB 37.088 37.088 40.305 -3.217 RESID 161 (N): H 8.410 8.410 7.742 0.668 RESID 162 (E): N 117.630 117.630 120.759 -3.129 RESID 162 (E): HA 3.939 3.939 3.993 -0.054 RESID 162 (E): C 176.930 176.930 176.145 0.785 RESID 162 (E): CA 60.290 60.290 59.212 1.078 RESID 162 (E): CB 29.111 29.111 29.051 0.060 RESID 162 (E): H 8.790 8.790 8.693 0.097 RESID 163 (D): N 114.240 114.240 118.922 -4.682 RESID 163 (D): HA 4.424 4.424 4.592 -0.168 RESID 163 (D): C 175.510 175.510 175.422 0.088 RESID 163 (D): CA 52.253 52.253 53.884 -1.631 RESID 163 (D): CB 40.043 40.043 39.532 0.510 RESID 163 (D): H 7.100 7.100 8.175 -1.075 RESID 164 (H): N 111.800 111.800 116.748 -4.948 RESID 164 (H): HA 4.072 4.072 4.296 -0.224 RESID 164 (H): C 172.300 172.300 174.402 -2.102 RESID 164 (H): CA 56.503 56.503 56.833 -0.330 RESID 164 (H): CB 27.286 27.286 27.705 -0.419 RESID 164 (H): H 7.590 7.590 8.407 -0.817 RESID 165 (R): N 112.090 112.090 114.227 -2.137 RESID 165 (R): HA 4.283 4.283 4.337 -0.054 RESID 165 (R): C 176.390 176.390 176.104 0.286 RESID 165 (R): CA 57.010 57.010 56.233 0.777 RESID 165 (R): CB 31.474 31.474 30.681 0.793 RESID 165 (R): H 8.140 8.140 8.016 0.124 RESID 166 (K): N 119.650 119.650 117.123 2.527 RESID 166 (K): HA 5.097 5.097 5.266 -0.169 RESID 166 (K): C 172.600 172.600 175.359 -2.759 RESID 166 (K): CA 54.460 54.460 54.287 0.173 RESID 166 (K): CB 37.088 37.088 36.773 0.315 RESID 166 (K): H 8.260 8.260 7.437 0.823 RESID 167 (V): N 118.850 118.850 120.481 -1.631 RESID 167 (V): HA 5.393 5.393 4.532 0.861 RESID 167 (V): C 171.490 171.490 173.187 -1.697 RESID 167 (V): CA 58.470 58.470 61.925 -3.455 RESID 167 (V): CB 35.785 35.785 34.009 1.776 RESID 167 (V): H 9.300 9.300 8.921 0.379 RESID 168 (R): N 123.130 123.130 126.552 -3.422 RESID 168 (R): HA 4.922 4.922 4.496 0.426 RESID 168 (R): C 174.150 174.150 174.111 0.039 RESID 168 (R): CA 52.910 52.910 53.604 -0.694 RESID 168 (R): CB 34.134 34.134 33.589 0.545 RESID 168 (R): H 8.800 8.800 9.055 -0.255 RESID 169 (R): N 121.510 121.510 121.234 0.276 RESID 169 (R): HA 4.429 4.429 4.167 0.262 RESID 169 (R): C 177.450 177.450 175.032 2.418 RESID 169 (R): CA 55.750 55.750 54.562 1.188 RESID 169 (R): CB 31.770 31.770 30.369 1.401 RESID 169 (R): H 9.140 9.140 8.573 0.567 RESID 170 (T): N 115.680 115.680 110.773 4.907 RESID 170 (T): HA 3.886 3.886 4.324 -0.438 RESID 170 (T): CA 64.300 64.300 62.659 1.641 RESID 170 (T): CB 68.590 68.590 68.925 -0.335 RESID 170 (T): H 8.090 8.090 7.966 0.124 RESID 171 (T): N 115.790 115.790 117.265 -1.475 RESID 171 (T): HA 4.412 4.412 4.717 -0.305 RESID 171 (T): CA 58.920 58.920 59.715 -0.795 RESID 171 (T): CB 68.720 68.720 69.528 -0.807 RESID 171 (T): H 7.640 7.640 7.777 -0.137 RESID 172 (P): HA 4.217 4.217 4.735 -0.518 RESID 172 (P): CA 59.974 59.974 62.582 -2.608 RESID 172 (P): CB 32.065 32.065 32.960 -0.895 RESID 173 (V): N 126.160 126.160 118.437 7.723 RESID 173 (V): HA 4.241 4.241 4.420 -0.179 RESID 173 (V): CA 60.060 60.060 57.381 2.679 RESID 173 (V): CB 32.065 32.065 31.723 0.342 RESID 173 (V): H 8.650 8.650 7.770 0.880 RESID 174 (P): HA 4.122 4.122 4.296 -0.174 RESID 174 (P): CA 59.383 59.383 63.089 -3.706 RESID 174 (P): CB 31.770 31.770 32.070 -0.300 RESID 175 (L): N 117.660 117.660 117.400 0.260 RESID 175 (L): HA 3.964 3.964 4.532 -0.568 RESID 175 (L): C 177.820 177.820 176.148 1.672 RESID 175 (L): CA 54.930 54.930 55.041 -0.111 RESID 175 (L): CB 41.520 41.520 41.907 -0.387 RESID 175 (L): H 7.690 7.690 7.890 -0.200 RESID 176 (F): N 126.420 126.420 114.188 12.232 RESID 176 (F): HA 4.830 4.830 5.104 -0.274 RESID 176 (F): CA 56.870 56.870 54.423 2.447 RESID 176 (F): CB 38.270 38.270 39.131 -0.861 RESID 176 (F): H 9.010 9.010 6.924 2.086 RESID 177 (P): HA 4.278 4.278 4.473 -0.195 RESID 177 (P): C 177.740 177.740 177.290 0.450 RESID 177 (P): CA 65.002 65.002 64.129 0.873 RESID 177 (P): CB 32.067 32.067 32.426 -0.359 RESID 178 (N): N 114.410 114.410 116.255 -1.845 RESID 178 (N): HA 4.582 4.582 4.739 -0.157 RESID 178 (N): C 175.590 175.590 176.715 -1.125 RESID 178 (N): CA 53.315 53.315 54.078 -0.763 RESID 178 (N): CB 37.384 37.384 38.928 -1.544 RESID 178 (N): H 8.650 8.650 8.341 0.309 RESID 179 (E): N 129.180 129.180 119.168 10.012 RESID 179 (E): HA 4.144 4.144 4.307 -0.163 RESID 179 (E): CA 57.565 57.565 57.486 0.079 RESID 179 (E): CB 30.883 30.883 30.259 0.624 RESID 179 (E): H 7.820 7.820 8.508 -0.688 RESID 180 (N): N 119.300 119.300 115.846 3.454 RESID 180 (N): HA 4.670 4.670 4.971 -0.301 RESID 180 (N): C 174.630 174.630 173.132 1.498 RESID 180 (N): CA 52.890 52.890 52.408 0.482 RESID 180 (N): CB 38.861 38.861 40.959 -2.098 RESID 180 (N): H 8.330 8.330 7.813 0.517 RESID 181 (L): N 123.830 123.830 120.715 3.115 RESID 181 (L): HA 4.547 4.547 4.890 -0.343 RESID 181 (L): CA 52.980 52.980 52.817 0.163 RESID 181 (L): CB 41.520 41.520 41.544 -0.024 RESID 181 (L): H 8.140 8.140 8.366 -0.226 RESID 182 (P): C 176.300 176.300 176.668 -0.368 N HA C CA CB H RESID 72 (S): ----- ----- ----- ----- 7.615 ----- RESID 73 (G): 1.950 ----- 1.038 1.079 ----- 0.561 RESID 74 (G): -0.926 ----- 0.955 -0.764 ----- -0.047 RESID 75 (E): -1.973 -0.243 1.283 2.062 -0.477 0.010 RESID 76 (N): 2.248 0.229 0.749 -0.442 -0.054 0.451 RESID 77 (E): 0.955 -0.245 0.493 1.553 -1.209 -0.112 RESID 78 (R): -0.716 0.130 1.596 -1.280 1.530 -0.569 RESID 79 (E): 5.350 -0.175 2.054 -0.144 -0.352 0.277 RESID 80 (D): 2.736 -0.143 -1.626 -0.354 -1.270 0.149 RESID 81 (L): 1.199 0.106 ----- -1.864 0.324 0.002 RESID 82 (E): 2.967 -0.131 ----- 2.580 -0.722 0.036 RESID 84 (E): 0.934 -0.270 -0.575 -0.198 ----- -0.144 RESID 85 (W): 0.470 -0.431 -1.692 3.711 -1.088 -0.190 RESID 86 (K): -2.176 -0.218 ----- -1.680 0.862 -1.251 RESID 87 (P): ----- -1.341 ----- 3.033 -1.909 ----- RESID 88 (P): ----- -0.535 -1.277 2.414 -0.330 ----- RESID 89 (D): -2.332 -0.261 -1.227 -0.658 -1.441 -0.471 RESID 90 (E): -4.580 -0.126 0.951 0.562 0.530 -0.310 RESID 91 (E): -0.721 -0.075 -0.401 0.033 -0.177 -0.413 RESID 92 (L): 2.812 -0.121 0.107 0.916 -0.670 0.112 RESID 93 (I): -2.765 -0.230 0.452 1.153 0.319 0.739 RESID 94 (K): -2.050 -0.182 -0.396 -0.377 -1.331 -1.002 RESID 95 (K): -3.047 0.053 1.820 0.247 0.788 0.239 RESID 96 (L): 0.295 -0.122 -0.830 0.551 1.043 0.701 RESID 97 (V): 1.010 -0.401 1.180 1.459 -0.662 0.900 RESID 98 (D): 0.026 -0.176 1.259 0.009 -0.630 0.794 RESID 99 (Q): -1.318 -0.175 -0.889 -0.860 0.810 -0.401 RESID 100 (I): -1.839 -0.074 0.374 1.216 -0.016 0.978 RESID 101 (E): -0.458 -0.228 2.038 1.825 -1.292 1.340 RESID 102 (F): 0.742 -0.119 1.907 2.022 -2.530 0.178 RESID 103 (Y): -3.034 -0.054 0.129 -1.627 -1.909 -0.940 RESID 104 (F): -4.469 0.694 -1.148 2.083 1.500 -0.575 RESID 105 (S): 2.421 0.345 -0.665 0.640 0.496 0.644 RESID 106 (D): -3.323 0.399 0.943 1.264 -0.699 0.762 RESID 107 (E): -0.207 -0.239 1.126 1.596 -0.372 0.675 RESID 108 (N): -1.685 -0.233 0.461 2.066 1.226 -0.574 RESID 109 (L): -2.274 -0.246 -2.716 -0.431 0.575 0.414 RESID 110 (E): -3.820 -1.823 -0.001 -0.532 -0.690 -0.430 RESID 111 (K): -0.581 -0.095 0.224 -0.956 0.495 -0.781 RESID 112 (D): 1.219 -0.625 -1.711 -1.004 -1.563 -0.110 RESID 113 (A): 3.327 -0.266 1.479 0.727 0.063 -0.249 RESID 114 (F): -0.373 -0.148 0.788 1.492 0.464 0.276 RESID 115 (L): 2.067 0.549 2.153 1.841 0.387 0.488 RESID 116 (L): 1.484 -0.491 -0.747 0.446 -1.434 1.112 RESID 117 (K): -2.763 -0.180 0.581 0.594 -0.431 -0.100 RESID 118 (H): -0.670 -0.361 ----- 2.382 0.539 -0.615 RESID 119 (V): 8.725 -0.204 ----- -3.435 0.393 0.405 RESID 124 (L): -2.101 -1.264 ----- -2.196 0.127 -1.206 RESID 125 (G): 6.020 ----- ----- 0.911 ----- 0.156 RESID 126 (Y): ----- -0.256 2.550 -1.563 ----- ----- RESID 127 (V): -2.421 0.019 ----- -1.263 2.711 1.251 RESID 128 (S): -3.968 -0.076 0.115 -0.113 -0.046 -0.175 RESID 129 (V): 2.563 -0.054 ----- 0.205 -0.254 -0.232 RESID 130 (K): ----- ----- -0.118 ----- ----- ----- RESID 131 (L): 2.021 -0.179 1.938 0.594 -0.113 -0.113 RESID 132 (L): -0.004 -0.131 -1.896 0.142 0.494 -0.048 RESID 133 (T): 0.558 -0.053 -2.514 -0.295 0.796 -0.409 RESID 134 (S): -1.331 0.351 0.919 1.237 1.140 -0.072 RESID 135 (F): -0.474 -0.007 ----- 1.630 -2.072 0.169 RESID 136 (K): ----- 0.035 1.447 -2.118 1.270 ----- RESID 137 (K): -1.698 0.214 1.128 1.252 0.398 1.185 RESID 138 (V): 0.737 -0.168 -0.198 1.306 -1.387 0.422 RESID 139 (K): 0.138 0.591 -1.545 -0.694 -0.727 -0.573 RESID 140 (H): -4.927 -0.077 0.474 -0.618 1.360 -0.711 RESID 141 (L): 0.096 -0.048 ----- -1.069 0.235 -0.133 RESID 142 (T): 3.210 -0.219 -3.644 0.878 -2.316 0.573 RESID 143 (R): -0.179 0.970 0.692 -3.872 0.245 -0.261 RESID 144 (D): 2.532 0.351 -0.045 -1.579 4.586 0.189 RESID 145 (W): 5.010 -0.102 -0.658 -1.821 -0.781 0.996 RESID 146 (R): 2.851 0.340 2.117 -0.218 -1.337 -0.513 RESID 147 (T): 2.944 0.494 -0.972 0.639 2.081 -0.689 RESID 148 (T): 0.968 0.065 0.005 0.170 -0.363 -0.343 RESID 149 (A): -3.750 -0.278 -0.337 0.485 0.108 0.315 RESID 150 (H): -3.586 -0.284 0.256 1.003 1.331 -0.334 RESID 151 (A): -4.864 -0.101 -1.587 -0.472 1.663 0.377 RESID 152 (L): -8.343 -0.244 -1.067 0.140 0.178 0.003 RESID 153 (K): 0.722 -0.270 -1.108 -0.035 -1.069 -0.513 RESID 154 (Y): 0.249 -0.418 0.813 1.256 -1.344 0.290 RESID 155 (S): -3.560 -0.187 1.616 -0.132 1.081 -1.392 RESID 156 (V): -3.740 0.389 1.028 -4.764 -0.183 0.477 RESID 157 (V): -2.544 0.208 -1.764 -1.399 1.469 -0.333 RESID 158 (L): 4.004 0.459 -0.466 -0.088 -1.008 0.182 RESID 159 (E): -2.449 0.183 ----- -1.011 3.988 0.841 RESID 160 (L): -1.131 0.565 1.599 -0.167 1.438 0.370 RESID 161 (N): 0.520 -0.061 -0.027 -1.297 -3.217 0.668 RESID 162 (E): -3.129 -0.054 0.785 1.078 0.060 0.097 RESID 163 (D): -4.682 -0.168 0.088 -1.631 0.510 -1.075 RESID 164 (H): -4.948 -0.224 -2.102 -0.330 -0.419 -0.817 RESID 165 (R): -2.137 -0.054 0.286 0.777 0.793 0.124 RESID 166 (K): 2.527 -0.169 -2.759 0.173 0.315 0.823 RESID 167 (V): -1.631 0.861 -1.697 -3.455 1.776 0.379 RESID 168 (R): -3.422 0.426 0.039 -0.694 0.545 -0.255 RESID 169 (R): 0.276 0.262 2.418 1.188 1.401 0.567 RESID 170 (T): 4.907 -0.438 ----- 1.641 -0.335 0.124 RESID 171 (T): -1.475 -0.305 ----- -0.795 -0.807 -0.137 RESID 172 (P): ----- -0.518 ----- -2.608 -0.895 ----- RESID 173 (V): 7.723 -0.179 ----- 2.679 0.342 0.880 RESID 174 (P): ----- -0.174 ----- -3.706 -0.300 ----- RESID 175 (L): 0.260 -0.568 1.672 -0.111 -0.387 -0.200 RESID 176 (F): 12.232 -0.274 ----- 2.447 -0.861 2.086 RESID 177 (P): ----- -0.195 0.450 0.873 -0.359 ----- RESID 178 (N): -1.845 -0.157 -1.125 -0.763 -1.544 0.309 RESID 179 (E): 10.012 -0.163 ----- 0.079 0.624 -0.688 RESID 180 (N): 3.454 -0.301 1.498 0.482 -2.098 0.517 RESID 181 (L): 3.115 -0.343 ----- 0.163 -0.024 -0.226 RESID 182 (P): ----- ----- -0.368 ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 96 Average Difference: -0.002 +/- 3.380 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 107 Average Difference: 0.107 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.337 ppm Count: 84 Average Difference: -0.097 +/- 1.342 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 104 Average Difference: -0.097 +/- 1.555 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 100 Average Difference: -0.057 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 96 Average Difference: -0.061 +/- 0.623 ppm