For BMRB entry 25404: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.113 0.287 RESID 946 (A): C 177.730 177.730 177.952 -0.222 RESID 946 (A): CA 52.945 52.945 52.197 0.748 RESID 946 (A): CB 19.770 19.770 18.992 0.778 RESID 946 (A): H 8.480 8.480 8.237 0.243 RESID 947 (M): N 119.619 119.619 115.421 4.198 RESID 947 (M): HA 4.520 4.520 4.114 0.406 RESID 947 (M): C 175.878 175.878 175.486 0.392 RESID 947 (M): CA 55.676 55.676 55.536 0.140 RESID 947 (M): CB 33.450 33.450 30.648 2.802 RESID 947 (M): H 8.468 8.468 8.283 0.185 RESID 948 (A): N 125.737 125.737 121.350 4.387 RESID 948 (A): HA 4.167 4.167 4.223 -0.056 RESID 948 (A): C 177.203 177.203 178.177 -0.974 RESID 948 (A): CA 52.810 52.810 52.268 0.542 RESID 948 (A): CB 19.522 19.522 19.748 -0.226 RESID 948 (A): H 8.432 8.432 7.590 0.842 RESID 949 (I): N 119.982 119.982 118.215 1.767 RESID 949 (I): HA 4.200 4.200 4.053 0.147 RESID 949 (I): C 175.237 175.237 175.845 -0.608 RESID 949 (I): CA 61.400 61.400 61.780 -0.380 RESID 949 (I): CB 39.460 39.460 38.072 1.388 RESID 949 (I): H 8.049 8.049 8.223 -0.174 RESID 950 (A): N 127.463 127.463 129.199 -1.736 RESID 950 (A): HA 4.510 4.510 4.433 0.077 RESID 950 (A): C 176.693 176.693 176.976 -0.283 RESID 950 (A): CA 52.091 52.091 51.847 0.244 RESID 950 (A): CB 20.060 20.060 19.022 1.038 RESID 950 (A): H 8.286 8.286 8.381 -0.095 RESID 951 (L): N 120.899 120.899 121.219 -0.320 RESID 951 (L): HA 4.600 4.600 4.365 0.235 RESID 951 (L): C 177.680 177.680 176.749 0.931 RESID 951 (L): CA 54.601 54.601 54.898 -0.297 RESID 951 (L): CB 44.200 44.200 42.676 1.524 RESID 951 (L): H 8.098 8.098 7.686 0.412 RESID 952 (R): N 122.793 122.793 121.880 0.913 RESID 952 (R): HA 4.557 4.557 4.321 0.236 RESID 952 (R): C 177.543 177.543 177.178 0.365 RESID 952 (R): CA 56.276 56.276 55.960 0.316 RESID 952 (R): CB 32.830 32.830 30.919 1.911 RESID 952 (R): H 9.312 9.312 8.363 0.949 RESID 953 (D): N 122.129 122.129 121.329 0.800 RESID 953 (D): HA 4.490 4.490 4.428 0.062 RESID 953 (D): C 177.472 177.472 178.187 -0.715 RESID 953 (D): CA 58.086 58.086 58.042 0.044 RESID 953 (D): CB 40.480 40.480 40.326 0.154 RESID 953 (D): H 8.959 8.959 8.844 0.115 RESID 954 (D): N 116.531 116.531 118.865 -2.334 RESID 954 (D): HA 4.630 4.630 4.489 0.141 RESID 954 (D): C 178.707 178.707 178.505 0.202 RESID 954 (D): CA 56.901 56.901 57.426 -0.525 RESID 954 (D): CB 40.100 40.100 40.244 -0.144 RESID 954 (D): H 8.776 8.776 8.648 0.128 RESID 955 (E): N 121.514 121.514 120.336 1.178 RESID 955 (E): HA 4.550 4.550 4.462 0.088 RESID 955 (E): C 177.302 177.302 179.079 -1.777 RESID 955 (E): CA 59.319 59.319 59.188 0.131 RESID 955 (E): CB 31.840 31.840 29.181 2.659 RESID 955 (E): H 7.692 7.692 8.702 -1.010 RESID 956 (Y): N 120.780 120.780 121.467 -0.687 RESID 956 (Y): HA 4.290 4.290 4.257 0.033 RESID 956 (Y): C 177.098 177.098 177.579 -0.481 RESID 956 (Y): CA 62.950 62.950 61.955 0.995 RESID 956 (Y): CB 38.412 38.412 38.553 -0.141 RESID 956 (Y): H 8.425 8.425 8.757 -0.332 RESID 957 (D): N 118.102 118.102 118.645 -0.543 RESID 957 (D): HA 4.370 4.370 4.296 0.074 RESID 957 (D): C 177.919 177.919 178.951 -1.032 RESID 957 (D): CA 57.654 57.654 57.765 -0.111 RESID 957 (D): CB 40.531 40.531 40.405 0.126 RESID 957 (D): H 8.169 8.169 8.022 0.147 RESID 958 (E): N 121.150 121.150 121.056 0.094 RESID 958 (E): HA 4.060 4.060 4.178 -0.118 RESID 958 (E): CA 61.110 61.110 59.354 1.756 RESID 958 (E): CB 30.830 30.830 29.703 1.127 RESID 958 (E): H 7.782 7.782 7.969 -0.187 RESID 959 (W): N 120.489 120.489 121.992 -1.503 RESID 959 (W): HA 3.369 3.369 3.690 -0.321 RESID 959 (W): C 176.651 176.651 177.780 -1.129 RESID 959 (W): CA 58.791 58.791 60.926 -2.135 RESID 959 (W): CB 27.770 27.770 29.068 -1.298 RESID 959 (W): H 8.089 8.089 8.424 -0.335 RESID 960 (Q): N 113.509 113.509 116.716 -3.207 RESID 960 (Q): HA 3.120 3.120 3.234 -0.114 RESID 960 (Q): C 179.089 179.089 178.570 0.519 RESID 960 (Q): CA 58.331 58.331 58.493 -0.162 RESID 960 (Q): CB 28.470 28.470 27.439 1.032 RESID 960 (Q): H 7.946 7.946 7.895 0.051 RESID 961 (D): N 120.534 120.534 120.891 -0.357 RESID 961 (D): HA 4.520 4.520 4.356 0.164 RESID 961 (D): C 177.660 177.660 178.705 -1.045 RESID 961 (D): CA 57.459 57.459 57.407 0.052 RESID 961 (D): CB 40.370 40.370 40.707 -0.337 RESID 961 (D): H 8.253 8.253 8.076 0.177 RESID 962 (I): N 124.280 124.280 121.022 3.258 RESID 962 (I): HA 3.070 3.070 3.150 -0.080 RESID 962 (I): C 177.301 177.301 177.056 0.245 RESID 962 (I): CA 66.100 66.100 64.268 1.832 RESID 962 (I): CB 36.770 36.770 37.716 -0.946 RESID 962 (I): H 8.600 8.600 7.853 0.747 RESID 963 (I): N 121.368 121.368 120.481 0.887 RESID 963 (I): HA 3.860 3.860 3.587 0.273 RESID 963 (I): C 179.751 179.751 177.940 1.811 RESID 963 (I): CA 65.109 65.109 65.188 -0.079 RESID 963 (I): CB 38.490 38.490 37.511 0.979 RESID 963 (I): H 7.377 7.377 7.487 -0.110 RESID 964 (R): N 119.627 119.627 119.474 0.153 RESID 964 (R): HA 4.070 4.070 3.838 0.232 RESID 964 (R): C 179.065 179.065 177.960 1.105 RESID 964 (R): CA 59.154 59.154 59.497 -0.343 RESID 964 (R): CB 30.800 30.800 29.868 0.932 RESID 964 (R): H 7.209 7.209 7.687 -0.478 RESID 965 (D): N 119.847 119.847 118.144 1.703 RESID 965 (D): HA 4.620 4.620 4.274 0.346 RESID 965 (D): C 178.787 178.787 177.015 1.772 RESID 965 (D): CA 57.417 57.417 56.458 0.959 RESID 965 (D): CB 40.615 40.615 40.388 0.227 RESID 965 (D): H 9.098 9.098 7.568 1.530 RESID 966 (W): N 118.678 118.678 117.156 1.522 RESID 966 (W): HA 4.740 4.740 4.600 0.140 RESID 966 (W): C 176.094 176.094 176.917 -0.823 RESID 966 (W): CA 56.843 56.843 56.559 0.284 RESID 966 (W): CB 28.600 28.600 29.980 -1.380 RESID 966 (W): H 9.253 9.253 7.165 2.088 RESID 967 (R): N 116.998 116.998 113.602 3.396 RESID 967 (R): HA 4.030 4.030 3.818 0.212 RESID 967 (R): C 174.965 174.965 174.714 0.251 RESID 967 (R): CA 57.006 57.006 57.754 -0.748 RESID 967 (R): CB 26.966 26.966 27.775 -0.809 RESID 967 (R): H 7.762 7.762 8.140 -0.379 RESID 968 (K): N 117.708 117.708 117.761 -0.053 RESID 968 (K): HA 4.640 4.640 4.564 0.076 RESID 968 (K): C 174.258 174.258 174.997 -0.739 RESID 968 (K): CA 55.239 55.239 54.449 0.790 RESID 968 (K): CB 36.114 36.114 34.886 1.228 RESID 968 (K): H 7.462 7.462 7.520 -0.058 RESID 969 (E): N 123.352 123.352 123.950 -0.598 RESID 969 (E): HA 4.167 4.167 4.146 0.021 RESID 969 (E): C 175.962 175.962 175.903 0.059 RESID 969 (E): CA 57.146 57.146 56.941 0.205 RESID 969 (E): CB 29.500 29.500 30.099 -0.599 RESID 969 (E): H 8.559 8.559 8.692 -0.133 RESID 970 (M): N 121.247 121.247 122.600 -1.353 RESID 970 (M): HA 4.920 4.920 4.988 -0.068 RESID 970 (M): C 176.884 176.884 175.134 1.750 RESID 970 (M): CA 55.546 55.546 53.375 2.171 RESID 970 (M): CB 36.772 36.772 36.253 0.519 RESID 970 (M): H 7.314 7.314 7.831 -0.517 RESID 971 (T): N 118.284 118.284 111.872 6.412 RESID 971 (T): HA 4.740 4.740 4.613 0.127 RESID 971 (T): C 175.112 175.112 175.655 -0.543 RESID 971 (T): CA 61.582 61.582 61.662 -0.080 RESID 971 (T): CB 71.203 71.203 69.893 1.310 RESID 971 (T): H 9.129 9.129 8.401 0.728 RESID 972 (V): N 121.240 121.240 122.898 -1.658 RESID 972 (V): HA 2.730 2.730 3.159 -0.429 RESID 972 (V): C 177.014 177.014 177.989 -0.975 RESID 972 (V): CA 67.110 67.110 65.514 1.596 RESID 972 (V): CB 31.300 31.300 31.246 0.054 RESID 972 (V): H 8.745 8.745 8.427 0.318 RESID 973 (Q): N 117.672 117.672 117.839 -0.167 RESID 973 (Q): HA 3.830 3.830 3.889 -0.059 RESID 973 (Q): C 178.206 178.206 178.541 -0.335 RESID 973 (Q): CA 59.480 59.480 59.527 -0.047 RESID 973 (Q): CB 28.920 28.920 28.034 0.886 RESID 973 (Q): H 8.179 8.179 8.550 -0.371 RESID 974 (Q): N 118.023 118.023 118.687 -0.664 RESID 974 (Q): HA 4.090 4.090 4.008 0.082 RESID 974 (Q): C 179.457 179.457 178.258 1.199 RESID 974 (Q): CA 59.123 59.123 58.579 0.544 RESID 974 (Q): CB 29.150 29.150 28.092 1.058 RESID 974 (Q): H 7.797 7.797 7.704 0.093 RESID 975 (F): N 121.801 121.801 121.090 0.711 RESID 975 (F): HA 4.350 4.350 4.159 0.191 RESID 975 (F): C 175.313 175.313 177.089 -1.776 RESID 975 (F): CA 60.973 60.973 61.070 -0.097 RESID 975 (F): CB 39.715 39.715 38.934 0.781 RESID 975 (F): H 8.290 8.290 7.658 0.632 RESID 976 (L): N 119.703 119.703 119.710 -0.007 RESID 976 (L): HA 3.524 3.524 3.578 -0.054 RESID 976 (L): C 180.091 180.091 178.848 1.243 RESID 976 (L): CA 58.014 58.014 58.251 -0.237 RESID 976 (L): CB 41.427 41.427 40.939 0.488 RESID 976 (L): H 8.538 8.538 8.311 0.227 RESID 977 (D): N 119.392 119.392 119.602 -0.210 RESID 977 (D): HA 4.310 4.310 4.287 0.023 RESID 977 (D): C 178.035 178.035 178.530 -0.495 RESID 977 (D): CA 57.444 57.444 57.140 0.304 RESID 977 (D): CB 41.102 41.102 40.876 0.226 RESID 977 (D): H 8.274 8.274 8.058 0.216 RESID 978 (L): N 122.575 122.575 121.023 1.552 RESID 978 (L): HA 3.950 3.950 3.928 0.022 RESID 978 (L): C 176.975 176.975 177.928 -0.953 RESID 978 (L): CA 58.390 58.390 57.650 0.740 RESID 978 (L): CB 42.100 42.100 41.685 0.415 RESID 978 (L): H 7.648 7.648 8.038 -0.390 RESID 979 (K): N 118.441 118.441 118.473 -0.032 RESID 979 (K): HA 3.180 3.180 3.563 -0.383 RESID 979 (K): C 177.972 177.972 178.298 -0.326 RESID 979 (K): CA 60.160 60.160 59.533 0.627 RESID 979 (K): CB 32.600 32.600 31.384 1.216 RESID 979 (K): H 7.958 7.958 7.856 0.102 RESID 980 (E): N 117.008 117.008 120.639 -3.631 RESID 980 (E): HA 3.960 3.960 3.892 0.068 RESID 980 (E): C 180.050 180.050 179.070 0.980 RESID 980 (E): CA 59.658 59.658 59.606 0.052 RESID 980 (E): CB 29.684 29.684 29.399 0.285 RESID 980 (E): H 7.994 7.994 8.144 -0.150 RESID 981 (R): N 119.530 119.530 118.764 0.766 RESID 981 (R): HA 4.180 4.180 3.997 0.183 RESID 981 (R): C 179.556 179.556 178.710 0.846 RESID 981 (R): CA 56.930 56.930 58.971 -2.041 RESID 981 (R): CB 29.750 29.750 30.179 -0.429 RESID 981 (R): H 8.159 8.159 7.835 0.324 RESID 982 (A): N 126.163 126.163 123.061 3.102 RESID 982 (A): HA 4.250 4.250 4.216 0.034 RESID 982 (A): C 182.415 182.415 180.449 1.966 RESID 982 (A): CA 56.417 56.417 54.837 1.581 RESID 982 (A): CB 19.610 19.610 18.690 0.920 RESID 982 (A): H 8.947 8.947 8.113 0.834 RESID 983 (L): N 119.414 119.414 119.005 0.409 RESID 983 (L): HA 4.430 4.430 4.195 0.235 RESID 983 (L): C 178.652 178.652 179.075 -0.423 RESID 983 (L): CA 57.576 57.576 57.059 0.517 RESID 983 (L): CB 41.370 41.370 41.469 -0.099 RESID 983 (L): H 8.638 8.638 8.761 -0.123 RESID 984 (S): N 113.275 113.275 114.276 -1.001 RESID 984 (S): HA 4.690 4.690 4.435 0.255 RESID 984 (S): C 174.726 174.726 175.237 -0.511 RESID 984 (S): CA 59.300 59.300 58.294 1.006 RESID 984 (S): CB 64.400 64.400 63.371 1.028 RESID 984 (S): H 7.736 7.736 7.833 -0.097 RESID 985 (G): N 108.346 108.346 109.025 -0.679 RESID 985 (G): C 174.740 174.740 173.541 1.199 RESID 985 (G): CA 45.763 45.763 45.057 0.706 RESID 985 (G): H 7.880 7.880 7.620 0.260 RESID 986 (A): N 123.024 123.024 121.763 1.261 RESID 986 (A): HA 4.390 4.390 4.371 0.019 RESID 986 (A): C 177.887 177.887 176.912 0.975 RESID 986 (A): CA 53.814 53.814 51.965 1.849 RESID 986 (A): CB 20.400 20.400 19.597 0.803 RESID 986 (A): H 7.790 7.790 7.828 -0.038 RESID 987 (S): N 111.887 111.887 115.525 -3.638 RESID 987 (S): HA 4.730 4.730 4.446 0.284 RESID 987 (S): C 174.429 174.429 173.653 0.776 RESID 987 (S): CA 57.629 57.629 58.559 -0.930 RESID 987 (S): CB 64.309 64.309 63.642 0.666 RESID 987 (S): H 8.810 8.810 8.690 0.120 RESID 988 (D): N 120.053 120.053 121.797 -1.744 RESID 988 (D): HA 4.935 4.935 4.593 0.342 RESID 988 (D): C 173.389 173.389 176.075 -2.686 RESID 988 (D): CA 53.413 53.413 53.692 -0.279 RESID 988 (D): CB 40.160 40.160 40.686 -0.526 RESID 988 (D): H 7.933 7.933 7.938 -0.005 RESID 989 (P): HA 4.320 4.320 4.439 -0.119 RESID 989 (P): C 179.464 179.464 178.183 1.281 RESID 989 (P): CA 66.756 66.756 65.730 1.026 RESID 989 (P): CB 32.642 32.642 31.843 0.799 RESID 990 (D): N 118.727 118.727 117.118 1.609 RESID 990 (D): HA 4.587 4.587 4.566 0.021 RESID 990 (D): C 178.185 178.185 178.695 -0.510 RESID 990 (D): CA 58.127 58.127 57.153 0.974 RESID 990 (D): CB 40.190 40.190 39.818 0.372 RESID 990 (D): H 8.418 8.418 8.789 -0.371 RESID 991 (S): N 121.204 121.204 116.332 4.872 RESID 991 (S): HA 4.278 4.278 4.366 -0.088 RESID 991 (S): CA 64.100 64.100 61.260 2.840 RESID 991 (S): CB 62.832 62.832 63.118 -0.286 RESID 991 (S): H 8.093 8.093 7.739 0.354 RESID 992 (Q): N 119.137 119.137 120.616 -1.479 RESID 992 (Q): HA 4.284 4.284 4.069 0.215 RESID 992 (Q): C 179.621 179.621 178.748 0.873 RESID 992 (Q): CA 59.670 59.670 58.793 0.877 RESID 992 (Q): CB 28.730 28.730 28.274 0.456 RESID 992 (Q): H 8.131 8.131 7.935 0.196 RESID 993 (R): N 122.037 122.037 119.799 2.238 RESID 993 (R): HA 4.174 4.174 4.176 -0.002 RESID 993 (R): C 179.465 179.465 178.605 0.860 RESID 993 (R): CA 59.892 59.892 58.851 1.041 RESID 993 (R): CB 30.292 30.292 29.947 0.345 RESID 993 (R): H 8.345 8.345 8.142 0.203 RESID 994 (Y): N 122.855 122.855 122.069 0.786 RESID 994 (Y): HA 4.600 4.600 4.399 0.201 RESID 994 (Y): C 176.468 176.468 177.768 -1.300 RESID 994 (Y): CA 63.678 63.678 61.885 1.794 RESID 994 (Y): CB 39.300 39.300 38.332 0.968 RESID 994 (Y): H 9.285 9.285 8.391 0.894 RESID 995 (N): N 117.831 117.831 117.680 0.151 RESID 995 (N): HA 4.549 4.549 4.253 0.296 RESID 995 (N): C 178.763 178.763 177.849 0.914 RESID 995 (N): CA 56.942 56.942 56.136 0.805 RESID 995 (N): CB 38.440 38.440 37.810 0.630 RESID 995 (N): H 8.678 8.678 8.688 -0.010 RESID 996 (A): N 122.157 122.157 124.151 -1.994 RESID 996 (A): HA 4.370 4.370 4.168 0.202 RESID 996 (A): C 179.848 179.848 179.112 0.736 RESID 996 (A): CA 55.317 55.317 54.803 0.514 RESID 996 (A): CB 18.690 18.690 18.605 0.085 RESID 996 (A): H 7.984 7.984 8.109 -0.125 RESID 997 (W): N 123.610 123.610 121.033 2.577 RESID 997 (W): HA 4.381 4.381 4.212 0.169 RESID 997 (W): C 178.383 178.383 177.993 0.390 RESID 997 (W): CA 62.182 62.182 61.693 0.489 RESID 997 (W): CB 29.300 29.300 29.252 0.048 RESID 997 (W): H 8.760 8.760 8.336 0.424 RESID 998 (L): N 120.247 120.247 118.364 1.883 RESID 998 (L): HA 3.570 3.570 3.267 0.303 RESID 998 (L): C 180.003 180.003 178.673 1.330 RESID 998 (L): CA 57.923 57.923 58.011 -0.088 RESID 998 (L): CB 42.600 42.600 41.036 1.564 RESID 998 (L): H 9.030 9.030 7.850 1.180 RESID 999 (E): N 118.449 118.449 120.409 -1.960 RESID 999 (E): HA 4.066 4.066 3.945 0.121 RESID 999 (E): C 178.785 178.785 179.130 -0.345 RESID 999 (E): CA 59.473 59.473 59.553 -0.080 RESID 999 (E): CB 29.860 29.860 29.654 0.206 RESID 999 (E): H 7.574 7.574 7.612 -0.038 N HA C CA CB H RESID 947 (M): 4.198 0.406 0.392 0.140 2.802 0.185 RESID 948 (A): 4.387 -0.056 -0.974 0.542 -0.226 0.842 RESID 949 (I): 1.767 0.147 -0.608 -0.380 1.388 -0.174 RESID 950 (A): -1.736 0.077 -0.283 0.244 1.038 -0.095 RESID 951 (L): -0.320 0.235 0.931 -0.297 1.524 0.412 RESID 952 (R): 0.913 0.236 0.365 0.316 1.911 0.949 RESID 953 (D): 0.800 0.062 -0.715 0.044 0.154 0.115 RESID 954 (D): -2.334 0.141 0.202 -0.525 -0.144 0.128 RESID 955 (E): 1.178 0.088 -1.777 0.131 2.659 -1.010 RESID 956 (Y): -0.687 0.033 -0.481 0.995 -0.141 -0.332 RESID 957 (D): -0.543 0.074 -1.032 -0.111 0.126 0.147 RESID 958 (E): 0.094 -0.118 ----- 1.756 1.127 -0.187 RESID 959 (W): -1.503 -0.321 -1.129 -2.135 -1.298 -0.335 RESID 960 (Q): -3.207 -0.114 0.519 -0.162 1.032 0.051 RESID 961 (D): -0.357 0.164 -1.045 0.052 -0.337 0.177 RESID 962 (I): 3.258 -0.080 0.245 1.832 -0.946 0.747 RESID 963 (I): 0.887 0.273 1.811 -0.079 0.979 -0.110 RESID 964 (R): 0.153 0.232 1.105 -0.343 0.932 -0.478 RESID 965 (D): 1.703 0.346 1.772 0.959 0.227 1.530 RESID 966 (W): 1.522 0.140 -0.823 0.284 -1.380 2.088 RESID 967 (R): 3.396 0.212 0.251 -0.748 -0.809 -0.379 RESID 968 (K): -0.053 0.076 -0.739 0.790 1.228 -0.058 RESID 969 (E): -0.598 0.021 0.059 0.205 -0.599 -0.133 RESID 970 (M): -1.353 -0.068 1.750 2.171 0.519 -0.517 RESID 971 (T): 6.412 0.127 -0.543 -0.080 1.310 0.728 RESID 972 (V): -1.658 -0.429 -0.975 1.596 0.054 0.318 RESID 973 (Q): -0.167 -0.059 -0.335 -0.047 0.886 -0.371 RESID 974 (Q): -0.664 0.082 1.199 0.544 1.058 0.093 RESID 975 (F): 0.711 0.191 -1.776 -0.097 0.781 0.632 RESID 976 (L): -0.007 -0.054 1.243 -0.237 0.488 0.227 RESID 977 (D): -0.210 0.023 -0.495 0.304 0.226 0.216 RESID 978 (L): 1.552 0.022 -0.953 0.740 0.415 -0.390 RESID 979 (K): -0.032 -0.383 -0.326 0.627 1.216 0.102 RESID 980 (E): -3.631 0.068 0.980 0.052 0.285 -0.150 RESID 981 (R): 0.766 0.183 0.846 -2.041 -0.429 0.324 RESID 982 (A): 3.102 0.034 1.966 1.581 0.920 0.834 RESID 983 (L): 0.409 0.235 -0.423 0.517 -0.099 -0.123 RESID 984 (S): -1.001 0.255 -0.511 1.006 1.028 -0.097 RESID 985 (G): -0.679 ----- 1.199 0.706 ----- 0.260 RESID 986 (A): 1.261 0.019 0.975 1.849 0.803 -0.038 RESID 987 (S): -3.638 0.284 0.776 -0.930 0.666 0.120 RESID 988 (D): -1.744 0.342 -2.686 -0.279 -0.526 -0.005 RESID 989 (P): ----- -0.119 1.281 1.026 0.799 ----- RESID 990 (D): 1.609 0.021 -0.510 0.974 0.372 -0.371 RESID 991 (S): 4.872 -0.088 ----- 2.840 -0.286 0.354 RESID 992 (Q): -1.479 0.215 0.873 0.877 0.456 0.196 RESID 993 (R): 2.238 -0.002 0.860 1.041 0.345 0.203 RESID 994 (Y): 0.786 0.201 -1.300 1.794 0.968 0.894 RESID 995 (N): 0.151 0.296 0.914 0.805 0.630 -0.010 RESID 996 (A): -1.994 0.202 0.736 0.514 0.085 -0.125 RESID 997 (W): 2.577 0.169 0.390 0.489 0.048 0.424 RESID 998 (L): 1.883 0.303 1.330 -0.088 1.564 1.180 RESID 999 (E): -1.960 0.121 -0.345 -0.080 0.206 -0.038 DATA CS_STAT_INFO N RMS: 2.058 ppm Count: 58 Average Difference: -0.376 +/- 2.041 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 61 Average Difference: -0.111 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 58 Average Difference: -0.066 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 60 Average Difference: -0.431 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 59 Average Difference: -0.522 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 59 Average Difference: -0.146 +/- 0.530 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.346 0.054 RESID 946 (A): C 177.730 177.730 178.101 -0.371 RESID 946 (A): CA 52.945 52.945 52.296 0.649 RESID 946 (A): CB 19.770 19.770 19.336 0.434 RESID 946 (A): H 8.480 8.480 8.075 0.405 RESID 947 (M): N 119.619 119.619 116.138 3.481 RESID 947 (M): HA 4.520 4.520 4.023 0.497 RESID 947 (M): C 175.878 175.878 176.381 -0.503 RESID 947 (M): CA 55.676 55.676 56.308 -0.632 RESID 947 (M): CB 33.450 33.450 30.801 2.649 RESID 947 (M): H 8.468 8.468 8.596 -0.128 RESID 948 (A): N 125.737 125.737 121.841 3.896 RESID 948 (A): HA 4.167 4.167 4.195 -0.028 RESID 948 (A): C 177.203 177.203 178.535 -1.332 RESID 948 (A): CA 52.810 52.810 53.996 -1.186 RESID 948 (A): CB 19.522 19.522 18.701 0.821 RESID 948 (A): H 8.432 8.432 7.605 0.827 RESID 949 (I): N 119.982 119.982 117.557 2.425 RESID 949 (I): HA 4.200 4.200 3.924 0.276 RESID 949 (I): C 175.237 175.237 177.162 -1.925 RESID 949 (I): CA 61.400 61.400 60.989 0.411 RESID 949 (I): CB 39.460 39.460 36.811 2.649 RESID 949 (I): H 8.049 8.049 7.450 0.599 RESID 950 (A): N 127.463 127.463 120.884 6.579 RESID 950 (A): HA 4.510 4.510 3.965 0.545 RESID 950 (A): C 176.693 176.693 176.183 0.510 RESID 950 (A): CA 52.091 52.091 52.235 -0.144 RESID 950 (A): CB 20.060 20.060 17.570 2.490 RESID 950 (A): H 8.286 8.286 7.813 0.473 RESID 951 (L): N 120.899 120.899 115.889 5.010 RESID 951 (L): HA 4.600 4.600 3.991 0.609 RESID 951 (L): C 177.680 177.680 176.031 1.649 RESID 951 (L): CA 54.601 54.601 55.654 -1.053 RESID 951 (L): CB 44.200 44.200 42.590 1.610 RESID 951 (L): H 8.098 8.098 7.746 0.352 RESID 952 (R): N 122.793 122.793 119.048 3.745 RESID 952 (R): HA 4.557 4.557 4.366 0.191 RESID 952 (R): C 177.543 177.543 177.333 0.210 RESID 952 (R): CA 56.276 56.276 55.923 0.353 RESID 952 (R): CB 32.830 32.830 30.852 1.978 RESID 952 (R): H 9.312 9.312 8.417 0.895 RESID 953 (D): N 122.129 122.129 120.778 1.351 RESID 953 (D): HA 4.490 4.490 4.266 0.224 RESID 953 (D): C 177.472 177.472 177.973 -0.501 RESID 953 (D): CA 58.086 58.086 58.234 -0.148 RESID 953 (D): CB 40.480 40.480 40.403 0.077 RESID 953 (D): H 8.959 8.959 8.809 0.150 RESID 954 (D): N 116.531 116.531 119.586 -3.055 RESID 954 (D): HA 4.630 4.630 4.481 0.149 RESID 954 (D): C 178.707 178.707 178.196 0.511 RESID 954 (D): CA 56.901 56.901 57.228 -0.327 RESID 954 (D): CB 40.100 40.100 40.809 -0.709 RESID 954 (D): H 8.776 8.776 8.717 0.059 RESID 955 (E): N 121.514 121.514 120.669 0.845 RESID 955 (E): HA 4.550 4.550 4.182 0.368 RESID 955 (E): C 177.302 177.302 179.025 -1.723 RESID 955 (E): CA 59.319 59.319 59.041 0.278 RESID 955 (E): CB 31.840 31.840 29.340 2.500 RESID 955 (E): H 7.692 7.692 8.476 -0.784 RESID 956 (Y): N 120.780 120.780 121.569 -0.789 RESID 956 (Y): HA 4.290 4.290 4.226 0.064 RESID 956 (Y): C 177.098 177.098 177.599 -0.501 RESID 956 (Y): CA 62.950 62.950 62.210 0.740 RESID 956 (Y): CB 38.412 38.412 38.578 -0.166 RESID 956 (Y): H 8.425 8.425 8.879 -0.454 RESID 957 (D): N 118.102 118.102 118.938 -0.836 RESID 957 (D): HA 4.370 4.370 4.314 0.056 RESID 957 (D): C 177.919 177.919 178.485 -0.566 RESID 957 (D): CA 57.654 57.654 58.605 -0.951 RESID 957 (D): CB 40.531 40.531 40.623 -0.092 RESID 957 (D): H 8.169 8.169 8.151 0.018 RESID 958 (E): N 121.150 121.150 121.670 -0.520 RESID 958 (E): HA 4.060 4.060 4.123 -0.063 RESID 958 (E): CA 61.110 61.110 59.162 1.948 RESID 958 (E): CB 30.830 30.830 29.913 0.916 RESID 958 (E): H 7.782 7.782 7.604 0.178 RESID 959 (W): N 120.489 120.489 121.954 -1.465 RESID 959 (W): HA 3.369 3.369 3.626 -0.257 RESID 959 (W): C 176.651 176.651 178.131 -1.480 RESID 959 (W): CA 58.791 58.791 60.953 -2.162 RESID 959 (W): CB 27.770 27.770 29.021 -1.252 RESID 959 (W): H 8.089 8.089 8.413 -0.324 RESID 960 (Q): N 113.509 113.509 116.042 -2.533 RESID 960 (Q): HA 3.120 3.120 3.234 -0.114 RESID 960 (Q): C 179.089 179.089 178.607 0.482 RESID 960 (Q): CA 58.331 58.331 58.489 -0.157 RESID 960 (Q): CB 28.470 28.470 27.446 1.024 RESID 960 (Q): H 7.946 7.946 7.793 0.153 RESID 961 (D): N 120.534 120.534 120.670 -0.136 RESID 961 (D): HA 4.520 4.520 4.354 0.166 RESID 961 (D): C 177.660 177.660 178.705 -1.045 RESID 961 (D): CA 57.459 57.459 57.249 0.210 RESID 961 (D): CB 40.370 40.370 40.534 -0.164 RESID 961 (D): H 8.253 8.253 7.956 0.297 RESID 962 (I): N 124.280 124.280 121.086 3.194 RESID 962 (I): HA 3.070 3.070 3.106 -0.036 RESID 962 (I): C 177.301 177.301 176.957 0.344 RESID 962 (I): CA 66.100 66.100 63.227 2.873 RESID 962 (I): CB 36.770 36.770 37.766 -0.996 RESID 962 (I): H 8.600 8.600 7.583 1.017 RESID 963 (I): N 121.368 121.368 119.918 1.450 RESID 963 (I): HA 3.860 3.860 3.552 0.308 RESID 963 (I): C 179.751 179.751 177.519 2.232 RESID 963 (I): CA 65.109 65.109 65.543 -0.434 RESID 963 (I): CB 38.490 38.490 37.223 1.267 RESID 963 (I): H 7.377 7.377 7.468 -0.091 RESID 964 (R): N 119.627 119.627 119.522 0.105 RESID 964 (R): HA 4.070 4.070 3.839 0.231 RESID 964 (R): C 179.065 179.065 178.710 0.355 RESID 964 (R): CA 59.154 59.154 59.745 -0.591 RESID 964 (R): CB 30.800 30.800 29.832 0.968 RESID 964 (R): H 7.209 7.209 7.780 -0.571 RESID 965 (D): N 119.847 119.847 120.890 -1.043 RESID 965 (D): HA 4.620 4.620 4.286 0.334 RESID 965 (D): C 178.787 178.787 177.449 1.338 RESID 965 (D): CA 57.417 57.417 56.885 0.532 RESID 965 (D): CB 40.615 40.615 40.216 0.399 RESID 965 (D): H 9.098 9.098 7.742 1.356 RESID 966 (W): N 118.678 118.678 116.193 2.485 RESID 966 (W): HA 4.740 4.740 4.531 0.209 RESID 966 (W): C 176.094 176.094 175.872 0.222 RESID 966 (W): CA 56.843 56.843 56.859 -0.016 RESID 966 (W): CB 28.600 28.600 29.551 -0.951 RESID 966 (W): H 9.253 9.253 7.154 2.099 RESID 967 (R): N 116.998 116.998 117.066 -0.068 RESID 967 (R): HA 4.030 4.030 3.979 0.051 RESID 967 (R): C 174.965 174.965 175.562 -0.597 RESID 967 (R): CA 57.006 57.006 57.239 -0.233 RESID 967 (R): CB 26.966 26.966 27.271 -0.305 RESID 967 (R): H 7.762 7.762 7.795 -0.033 RESID 968 (K): N 117.708 117.708 116.302 1.406 RESID 968 (K): HA 4.640 4.640 4.477 0.163 RESID 968 (K): C 174.258 174.258 174.131 0.127 RESID 968 (K): CA 55.239 55.239 54.913 0.326 RESID 968 (K): CB 36.114 36.114 34.272 1.842 RESID 968 (K): H 7.462 7.462 7.650 -0.188 RESID 969 (E): N 123.352 123.352 120.523 2.829 RESID 969 (E): HA 4.167 4.167 4.434 -0.267 RESID 969 (E): C 175.962 175.962 175.030 0.932 RESID 969 (E): CA 57.146 57.146 55.650 1.496 RESID 969 (E): CB 29.500 29.500 30.345 -0.845 RESID 969 (E): H 8.559 8.559 8.375 0.184 RESID 970 (M): N 121.247 121.247 122.905 -1.658 RESID 970 (M): HA 4.920 4.920 4.808 0.112 RESID 970 (M): C 176.884 176.884 175.102 1.782 RESID 970 (M): CA 55.546 55.546 54.023 1.524 RESID 970 (M): CB 36.772 36.772 35.331 1.441 RESID 970 (M): H 7.314 7.314 8.157 -0.843 RESID 971 (T): N 118.284 118.284 112.152 6.132 RESID 971 (T): HA 4.740 4.740 4.939 -0.199 RESID 971 (T): C 175.112 175.112 174.842 0.270 RESID 971 (T): CA 61.582 61.582 60.756 0.826 RESID 971 (T): CB 71.203 71.203 70.935 0.268 RESID 971 (T): H 9.129 9.129 8.143 0.986 RESID 972 (V): N 121.240 121.240 122.700 -1.460 RESID 972 (V): HA 2.730 2.730 2.992 -0.262 RESID 972 (V): C 177.014 177.014 177.332 -0.318 RESID 972 (V): CA 67.110 67.110 65.389 1.721 RESID 972 (V): CB 31.300 31.300 31.008 0.292 RESID 972 (V): H 8.745 8.745 8.320 0.425 RESID 973 (Q): N 117.672 117.672 118.915 -1.243 RESID 973 (Q): HA 3.830 3.830 3.835 -0.005 RESID 973 (Q): C 178.206 178.206 178.120 0.086 RESID 973 (Q): CA 59.480 59.480 59.457 0.023 RESID 973 (Q): CB 28.920 28.920 28.121 0.799 RESID 973 (Q): H 8.179 8.179 8.371 -0.192 RESID 974 (Q): N 118.023 118.023 118.552 -0.529 RESID 974 (Q): HA 4.090 4.090 3.992 0.098 RESID 974 (Q): C 179.457 179.457 178.399 1.058 RESID 974 (Q): CA 59.123 59.123 58.768 0.355 RESID 974 (Q): CB 29.150 29.150 28.234 0.916 RESID 974 (Q): H 7.797 7.797 7.669 0.128 RESID 975 (F): N 121.801 121.801 121.567 0.234 RESID 975 (F): HA 4.350 4.350 4.149 0.201 RESID 975 (F): C 175.313 175.313 176.999 -1.686 RESID 975 (F): CA 60.973 60.973 61.138 -0.165 RESID 975 (F): CB 39.715 39.715 38.920 0.795 RESID 975 (F): H 8.290 8.290 7.654 0.636 RESID 976 (L): N 119.703 119.703 119.673 0.030 RESID 976 (L): HA 3.524 3.524 3.604 -0.080 RESID 976 (L): C 180.091 180.091 178.704 1.387 RESID 976 (L): CA 58.014 58.014 58.335 -0.321 RESID 976 (L): CB 41.427 41.427 40.861 0.566 RESID 976 (L): H 8.538 8.538 8.576 -0.038 RESID 977 (D): N 119.392 119.392 119.731 -0.339 RESID 977 (D): HA 4.310 4.310 4.317 -0.007 RESID 977 (D): C 178.035 178.035 178.793 -0.758 RESID 977 (D): CA 57.444 57.444 57.017 0.427 RESID 977 (D): CB 41.102 41.102 40.798 0.304 RESID 977 (D): H 8.274 8.274 7.972 0.302 RESID 978 (L): N 122.575 122.575 121.068 1.507 RESID 978 (L): HA 3.950 3.950 3.948 0.002 RESID 978 (L): C 176.975 176.975 177.936 -0.961 RESID 978 (L): CA 58.390 58.390 57.625 0.765 RESID 978 (L): CB 42.100 42.100 41.716 0.384 RESID 978 (L): H 7.648 7.648 7.923 -0.275 RESID 979 (K): N 118.441 118.441 118.215 0.226 RESID 979 (K): HA 3.180 3.180 3.589 -0.409 RESID 979 (K): C 177.972 177.972 178.266 -0.294 RESID 979 (K): CA 60.160 60.160 59.438 0.722 RESID 979 (K): CB 32.600 32.600 31.384 1.216 RESID 979 (K): H 7.958 7.958 8.071 -0.113 RESID 980 (E): N 117.008 117.008 120.553 -3.545 RESID 980 (E): HA 3.960 3.960 3.946 0.013 RESID 980 (E): C 180.050 180.050 179.185 0.865 RESID 980 (E): CA 59.658 59.658 59.241 0.417 RESID 980 (E): CB 29.684 29.684 29.222 0.462 RESID 980 (E): H 7.994 7.994 8.038 -0.044 RESID 981 (R): N 119.530 119.530 118.869 0.661 RESID 981 (R): HA 4.180 4.180 3.988 0.192 RESID 981 (R): C 179.556 179.556 178.697 0.859 RESID 981 (R): CA 56.930 56.930 59.076 -2.146 RESID 981 (R): CB 29.750 29.750 30.212 -0.462 RESID 981 (R): H 8.159 8.159 7.985 0.174 RESID 982 (A): N 126.163 126.163 122.956 3.207 RESID 982 (A): HA 4.250 4.250 4.231 0.019 RESID 982 (A): C 182.415 182.415 180.463 1.952 RESID 982 (A): CA 56.417 56.417 54.804 1.613 RESID 982 (A): CB 19.610 19.610 18.692 0.918 RESID 982 (A): H 8.947 8.947 8.097 0.850 RESID 983 (L): N 119.414 119.414 119.236 0.178 RESID 983 (L): HA 4.430 4.430 4.208 0.222 RESID 983 (L): C 178.652 178.652 178.931 -0.279 RESID 983 (L): CA 57.576 57.576 57.104 0.472 RESID 983 (L): CB 41.370 41.370 41.717 -0.347 RESID 983 (L): H 8.638 8.638 8.735 -0.097 RESID 984 (S): N 113.275 113.275 113.782 -0.507 RESID 984 (S): HA 4.690 4.690 4.400 0.290 RESID 984 (S): C 174.726 174.726 175.067 -0.341 RESID 984 (S): CA 59.300 59.300 58.658 0.642 RESID 984 (S): CB 64.400 64.400 63.359 1.041 RESID 984 (S): H 7.736 7.736 7.854 -0.118 RESID 985 (G): N 108.346 108.346 108.367 -0.021 RESID 985 (G): C 174.740 174.740 173.765 0.975 RESID 985 (G): CA 45.763 45.763 44.944 0.819 RESID 985 (G): H 7.880 7.880 7.671 0.209 RESID 986 (A): N 123.024 123.024 121.875 1.149 RESID 986 (A): HA 4.390 4.390 4.386 0.004 RESID 986 (A): C 177.887 177.887 176.825 1.062 RESID 986 (A): CA 53.814 53.814 51.878 1.936 RESID 986 (A): CB 20.400 20.400 20.393 0.007 RESID 986 (A): H 7.790 7.790 7.996 -0.206 RESID 987 (S): N 111.887 111.887 114.700 -2.813 RESID 987 (S): HA 4.730 4.730 4.439 0.291 RESID 987 (S): C 174.429 174.429 174.039 0.390 RESID 987 (S): CA 57.629 57.629 58.044 -0.415 RESID 987 (S): CB 64.309 64.309 63.887 0.422 RESID 987 (S): H 8.810 8.810 8.561 0.249 RESID 988 (D): N 120.053 120.053 124.677 -4.624 RESID 988 (D): HA 4.935 4.935 4.642 0.293 RESID 988 (D): C 173.389 173.389 176.468 -3.079 RESID 988 (D): CA 53.413 53.413 54.438 -1.025 RESID 988 (D): CB 40.160 40.160 40.973 -0.813 RESID 988 (D): H 7.933 7.933 7.945 -0.012 RESID 989 (P): HA 4.320 4.320 4.223 0.097 RESID 989 (P): C 179.464 179.464 177.851 1.613 RESID 989 (P): CA 66.756 66.756 65.746 1.010 RESID 989 (P): CB 32.642 32.642 31.898 0.744 RESID 990 (D): N 118.727 118.727 117.181 1.546 RESID 990 (D): HA 4.587 4.587 4.532 0.055 RESID 990 (D): C 178.185 178.185 178.846 -0.661 RESID 990 (D): CA 58.127 58.127 57.427 0.700 RESID 990 (D): CB 40.190 40.190 39.909 0.281 RESID 990 (D): H 8.418 8.418 8.781 -0.363 RESID 991 (S): N 121.204 121.204 116.180 5.024 RESID 991 (S): HA 4.278 4.278 4.325 -0.047 RESID 991 (S): CA 64.100 64.100 61.947 2.153 RESID 991 (S): CB 62.832 62.832 63.227 -0.395 RESID 991 (S): H 8.093 8.093 7.800 0.293 RESID 992 (Q): N 119.137 119.137 120.846 -1.709 RESID 992 (Q): HA 4.284 4.284 4.132 0.152 RESID 992 (Q): C 179.621 179.621 178.742 0.879 RESID 992 (Q): CA 59.670 59.670 58.839 0.831 RESID 992 (Q): CB 28.730 28.730 28.377 0.353 RESID 992 (Q): H 8.131 8.131 7.951 0.180 RESID 993 (R): N 122.037 122.037 120.524 1.513 RESID 993 (R): HA 4.174 4.174 4.124 0.050 RESID 993 (R): C 179.465 179.465 178.872 0.593 RESID 993 (R): CA 59.892 59.892 59.613 0.279 RESID 993 (R): CB 30.292 30.292 30.320 -0.028 RESID 993 (R): H 8.345 8.345 8.347 -0.002 RESID 994 (Y): N 122.855 122.855 121.457 1.398 RESID 994 (Y): HA 4.600 4.600 4.395 0.205 RESID 994 (Y): C 176.468 176.468 177.442 -0.974 RESID 994 (Y): CA 63.678 63.678 61.266 2.412 RESID 994 (Y): CB 39.300 39.300 38.441 0.859 RESID 994 (Y): H 9.285 9.285 8.527 0.758 RESID 995 (N): N 117.831 117.831 117.815 0.016 RESID 995 (N): HA 4.549 4.549 4.156 0.393 RESID 995 (N): C 178.763 178.763 177.693 1.070 RESID 995 (N): CA 56.942 56.942 56.571 0.371 RESID 995 (N): CB 38.440 38.440 38.165 0.275 RESID 995 (N): H 8.678 8.678 8.365 0.313 RESID 996 (A): N 122.157 122.157 123.104 -0.947 RESID 996 (A): HA 4.370 4.370 4.101 0.269 RESID 996 (A): C 179.848 179.848 179.201 0.647 RESID 996 (A): CA 55.317 55.317 55.047 0.270 RESID 996 (A): CB 18.690 18.690 18.219 0.471 RESID 996 (A): H 7.984 7.984 8.076 -0.092 RESID 997 (W): N 123.610 123.610 121.436 2.174 RESID 997 (W): HA 4.381 4.381 4.201 0.180 RESID 997 (W): C 178.383 178.383 177.624 0.759 RESID 997 (W): CA 62.182 62.182 62.237 -0.055 RESID 997 (W): CB 29.300 29.300 29.179 0.121 RESID 997 (W): H 8.760 8.760 8.380 0.380 RESID 998 (L): N 120.247 120.247 118.316 1.931 RESID 998 (L): HA 3.570 3.570 3.421 0.149 RESID 998 (L): C 180.003 180.003 178.735 1.268 RESID 998 (L): CA 57.923 57.923 57.842 0.081 RESID 998 (L): CB 42.600 42.600 41.225 1.375 RESID 998 (L): H 9.030 9.030 8.060 0.970 RESID 999 (E): N 118.449 118.449 120.080 -1.631 RESID 999 (E): HA 4.066 4.066 3.974 0.092 RESID 999 (E): C 178.785 178.785 179.046 -0.261 RESID 999 (E): CA 59.473 59.473 59.103 0.370 RESID 999 (E): CB 29.860 29.860 29.270 0.590 RESID 999 (E): H 7.574 7.574 7.645 -0.071 N HA C CA CB H RESID 947 (M): 3.481 0.497 -0.503 -0.632 2.649 -0.128 RESID 948 (A): 3.896 -0.028 -1.332 -1.186 0.821 0.827 RESID 949 (I): 2.425 0.276 -1.925 0.411 2.649 0.599 RESID 950 (A): 6.579 0.545 0.510 -0.144 2.490 0.473 RESID 951 (L): 5.010 0.609 1.649 -1.053 1.610 0.352 RESID 952 (R): 3.745 0.191 0.210 0.353 1.978 0.895 RESID 953 (D): 1.351 0.224 -0.501 -0.148 0.077 0.150 RESID 954 (D): -3.055 0.149 0.511 -0.327 -0.709 0.059 RESID 955 (E): 0.845 0.368 -1.723 0.278 2.500 -0.784 RESID 956 (Y): -0.789 0.064 -0.501 0.740 -0.166 -0.454 RESID 957 (D): -0.836 0.056 -0.566 -0.951 -0.092 0.018 RESID 958 (E): -0.520 -0.063 ----- 1.948 0.916 0.178 RESID 959 (W): -1.465 -0.257 -1.480 -2.162 -1.252 -0.324 RESID 960 (Q): -2.533 -0.114 0.482 -0.157 1.024 0.153 RESID 961 (D): -0.136 0.166 -1.045 0.210 -0.164 0.297 RESID 962 (I): 3.194 -0.036 0.344 2.873 -0.996 1.017 RESID 963 (I): 1.450 0.308 2.232 -0.434 1.267 -0.091 RESID 964 (R): 0.105 0.231 0.355 -0.591 0.968 -0.571 RESID 965 (D): -1.043 0.334 1.338 0.532 0.399 1.356 RESID 966 (W): 2.485 0.209 0.222 -0.016 -0.951 2.099 RESID 967 (R): -0.068 0.051 -0.597 -0.233 -0.305 -0.033 RESID 968 (K): 1.406 0.163 0.127 0.326 1.842 -0.188 RESID 969 (E): 2.829 -0.267 0.932 1.496 -0.845 0.184 RESID 970 (M): -1.658 0.112 1.782 1.524 1.441 -0.843 RESID 971 (T): 6.132 -0.199 0.270 0.826 0.268 0.986 RESID 972 (V): -1.460 -0.262 -0.318 1.721 0.292 0.425 RESID 973 (Q): -1.243 -0.005 0.086 0.023 0.799 -0.192 RESID 974 (Q): -0.529 0.098 1.058 0.355 0.916 0.128 RESID 975 (F): 0.234 0.201 -1.686 -0.165 0.795 0.636 RESID 976 (L): 0.030 -0.080 1.387 -0.321 0.566 -0.038 RESID 977 (D): -0.339 -0.007 -0.758 0.427 0.304 0.302 RESID 978 (L): 1.507 0.002 -0.961 0.765 0.384 -0.275 RESID 979 (K): 0.226 -0.409 -0.294 0.722 1.216 -0.113 RESID 980 (E): -3.545 0.013 0.865 0.417 0.462 -0.044 RESID 981 (R): 0.661 0.192 0.859 -2.146 -0.462 0.174 RESID 982 (A): 3.207 0.019 1.952 1.613 0.918 0.850 RESID 983 (L): 0.178 0.222 -0.279 0.472 -0.347 -0.097 RESID 984 (S): -0.507 0.290 -0.341 0.642 1.041 -0.118 RESID 985 (G): -0.021 ----- 0.975 0.819 ----- 0.209 RESID 986 (A): 1.149 0.004 1.062 1.936 0.007 -0.206 RESID 987 (S): -2.813 0.291 0.390 -0.415 0.422 0.249 RESID 988 (D): -4.624 0.293 -3.079 -1.025 -0.813 -0.012 RESID 989 (P): ----- 0.097 1.613 1.010 0.744 ----- RESID 990 (D): 1.546 0.055 -0.661 0.700 0.281 -0.363 RESID 991 (S): 5.024 -0.047 ----- 2.153 -0.395 0.293 RESID 992 (Q): -1.709 0.152 0.879 0.831 0.353 0.180 RESID 993 (R): 1.513 0.050 0.593 0.279 -0.028 -0.002 RESID 994 (Y): 1.398 0.205 -0.974 2.412 0.859 0.758 RESID 995 (N): 0.016 0.393 1.070 0.371 0.275 0.313 RESID 996 (A): -0.947 0.269 0.647 0.270 0.471 -0.092 RESID 997 (W): 2.174 0.180 0.759 -0.055 0.121 0.380 RESID 998 (L): 1.931 0.149 1.268 0.081 1.375 0.970 RESID 999 (E): -1.631 0.092 -0.261 0.370 0.590 -0.071 DATA CS_STAT_INFO N RMS: 2.392 ppm Count: 58 Average Difference: -0.663 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 61 Average Difference: -0.137 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 58 Average Difference: -0.095 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 60 Average Difference: -0.316 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 59 Average Difference: -0.575 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 59 Average Difference: -0.179 +/- 0.527 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.454 -0.054 RESID 946 (A): C 177.730 177.730 178.679 -0.949 RESID 946 (A): CA 52.945 52.945 54.103 -1.158 RESID 946 (A): CB 19.770 19.770 18.502 1.268 RESID 946 (A): H 8.480 8.480 8.326 0.154 RESID 947 (M): N 119.619 119.619 116.247 3.372 RESID 947 (M): HA 4.520 4.520 4.156 0.364 RESID 947 (M): C 175.878 175.878 174.966 0.912 RESID 947 (M): CA 55.676 55.676 55.214 0.462 RESID 947 (M): CB 33.450 33.450 31.672 1.778 RESID 947 (M): H 8.468 8.468 8.195 0.273 RESID 948 (A): N 125.737 125.737 122.609 3.128 RESID 948 (A): HA 4.167 4.167 4.634 -0.467 RESID 948 (A): C 177.203 177.203 176.272 0.931 RESID 948 (A): CA 52.810 52.810 51.608 1.202 RESID 948 (A): CB 19.522 19.522 19.424 0.098 RESID 948 (A): H 8.432 8.432 7.827 0.605 RESID 949 (I): N 119.982 119.982 117.762 2.220 RESID 949 (I): HA 4.200 4.200 4.553 -0.353 RESID 949 (I): C 175.237 175.237 175.921 -0.684 RESID 949 (I): CA 61.400 61.400 60.745 0.655 RESID 949 (I): CB 39.460 39.460 40.087 -0.627 RESID 949 (I): H 8.049 8.049 7.730 0.319 RESID 950 (A): N 127.463 127.463 128.213 -0.750 RESID 950 (A): HA 4.510 4.510 4.329 0.181 RESID 950 (A): C 176.693 176.693 176.963 -0.270 RESID 950 (A): CA 52.091 52.091 52.104 -0.013 RESID 950 (A): CB 20.060 20.060 18.637 1.423 RESID 950 (A): H 8.286 8.286 8.460 -0.174 RESID 951 (L): N 120.899 120.899 117.618 3.281 RESID 951 (L): HA 4.600 4.600 4.074 0.526 RESID 951 (L): C 177.680 177.680 175.733 1.947 RESID 951 (L): CA 54.601 54.601 55.184 -0.584 RESID 951 (L): CB 44.200 44.200 42.828 1.372 RESID 951 (L): H 8.098 8.098 7.643 0.455 RESID 952 (R): N 122.793 122.793 119.661 3.132 RESID 952 (R): HA 4.557 4.557 4.574 -0.017 RESID 952 (R): C 177.543 177.543 177.077 0.466 RESID 952 (R): CA 56.276 56.276 54.658 1.618 RESID 952 (R): CB 32.830 32.830 31.089 1.741 RESID 952 (R): H 9.312 9.312 8.306 1.006 RESID 953 (D): N 122.129 122.129 122.254 -0.125 RESID 953 (D): HA 4.490 4.490 4.422 0.068 RESID 953 (D): C 177.472 177.472 178.217 -0.745 RESID 953 (D): CA 58.086 58.086 58.312 -0.226 RESID 953 (D): CB 40.480 40.480 40.437 0.043 RESID 953 (D): H 8.959 8.959 8.933 0.026 RESID 954 (D): N 116.531 116.531 118.963 -2.432 RESID 954 (D): HA 4.630 4.630 4.546 0.084 RESID 954 (D): C 178.707 178.707 178.844 -0.137 RESID 954 (D): CA 56.901 56.901 57.156 -0.255 RESID 954 (D): CB 40.100 40.100 40.236 -0.136 RESID 954 (D): H 8.776 8.776 8.651 0.125 RESID 955 (E): N 121.514 121.514 120.213 1.301 RESID 955 (E): HA 4.550 4.550 4.269 0.281 RESID 955 (E): C 177.302 177.302 178.983 -1.681 RESID 955 (E): CA 59.319 59.319 59.190 0.129 RESID 955 (E): CB 31.840 31.840 29.317 2.523 RESID 955 (E): H 7.692 7.692 8.586 -0.894 RESID 956 (Y): N 120.780 120.780 121.531 -0.751 RESID 956 (Y): HA 4.290 4.290 4.233 0.057 RESID 956 (Y): C 177.098 177.098 177.620 -0.522 RESID 956 (Y): CA 62.950 62.950 61.975 0.975 RESID 956 (Y): CB 38.412 38.412 38.656 -0.244 RESID 956 (Y): H 8.425 8.425 8.984 -0.559 RESID 957 (D): N 118.102 118.102 118.822 -0.720 RESID 957 (D): HA 4.370 4.370 4.384 -0.014 RESID 957 (D): C 177.919 177.919 178.299 -0.380 RESID 957 (D): CA 57.654 57.654 57.116 0.538 RESID 957 (D): CB 40.531 40.531 40.529 0.002 RESID 957 (D): H 8.169 8.169 8.020 0.149 RESID 958 (E): N 121.150 121.150 121.370 -0.220 RESID 958 (E): HA 4.060 4.060 4.174 -0.114 RESID 958 (E): CA 61.110 61.110 59.114 1.996 RESID 958 (E): CB 30.830 30.830 29.796 1.034 RESID 958 (E): H 7.782 7.782 7.701 0.081 RESID 959 (W): N 120.489 120.489 122.020 -1.531 RESID 959 (W): HA 3.369 3.369 3.534 -0.165 RESID 959 (W): C 176.651 176.651 178.076 -1.425 RESID 959 (W): CA 58.791 58.791 60.989 -2.198 RESID 959 (W): CB 27.770 27.770 28.912 -1.142 RESID 959 (W): H 8.089 8.089 8.275 -0.186 RESID 960 (Q): N 113.509 113.509 116.166 -2.657 RESID 960 (Q): HA 3.120 3.120 3.268 -0.148 RESID 960 (Q): C 179.089 179.089 178.551 0.538 RESID 960 (Q): CA 58.331 58.331 58.544 -0.212 RESID 960 (Q): CB 28.470 28.470 27.547 0.923 RESID 960 (Q): H 7.946 7.946 7.736 0.210 RESID 961 (D): N 120.534 120.534 121.013 -0.479 RESID 961 (D): HA 4.520 4.520 4.376 0.144 RESID 961 (D): C 177.660 177.660 178.795 -1.135 RESID 961 (D): CA 57.459 57.459 57.298 0.161 RESID 961 (D): CB 40.370 40.370 40.537 -0.167 RESID 961 (D): H 8.253 8.253 8.012 0.241 RESID 962 (I): N 124.280 124.280 120.665 3.615 RESID 962 (I): HA 3.070 3.070 3.026 0.044 RESID 962 (I): C 177.301 177.301 177.119 0.182 RESID 962 (I): CA 66.100 66.100 64.170 1.930 RESID 962 (I): CB 36.770 36.770 37.778 -1.008 RESID 962 (I): H 8.600 8.600 7.764 0.836 RESID 963 (I): N 121.368 121.368 120.810 0.558 RESID 963 (I): HA 3.860 3.860 3.652 0.208 RESID 963 (I): C 179.751 179.751 177.731 2.020 RESID 963 (I): CA 65.109 65.109 65.439 -0.330 RESID 963 (I): CB 38.490 38.490 37.427 1.063 RESID 963 (I): H 7.377 7.377 7.545 -0.168 RESID 964 (R): N 119.627 119.627 119.179 0.448 RESID 964 (R): HA 4.070 4.070 3.875 0.195 RESID 964 (R): C 179.065 179.065 178.930 0.135 RESID 964 (R): CA 59.154 59.154 59.571 -0.417 RESID 964 (R): CB 30.800 30.800 29.872 0.928 RESID 964 (R): H 7.209 7.209 7.762 -0.553 RESID 965 (D): N 119.847 119.847 120.844 -0.997 RESID 965 (D): HA 4.620 4.620 4.257 0.363 RESID 965 (D): C 178.787 178.787 176.829 1.958 RESID 965 (D): CA 57.417 57.417 56.695 0.722 RESID 965 (D): CB 40.615 40.615 40.207 0.408 RESID 965 (D): H 9.098 9.098 7.716 1.382 RESID 966 (W): N 118.678 118.678 117.015 1.663 RESID 966 (W): HA 4.740 4.740 4.497 0.243 RESID 966 (W): C 176.094 176.094 176.365 -0.271 RESID 966 (W): CA 56.843 56.843 56.993 -0.150 RESID 966 (W): CB 28.600 28.600 29.753 -1.153 RESID 966 (W): H 9.253 9.253 7.531 1.722 RESID 967 (R): N 116.998 116.998 114.764 2.234 RESID 967 (R): HA 4.030 4.030 3.897 0.133 RESID 967 (R): C 174.965 174.965 175.101 -0.136 RESID 967 (R): CA 57.006 57.006 57.413 -0.407 RESID 967 (R): CB 26.966 26.966 27.402 -0.436 RESID 967 (R): H 7.762 7.762 7.762 -0.000 RESID 968 (K): N 117.708 117.708 117.282 0.426 RESID 968 (K): HA 4.640 4.640 4.541 0.099 RESID 968 (K): C 174.258 174.258 174.417 -0.159 RESID 968 (K): CA 55.239 55.239 54.383 0.856 RESID 968 (K): CB 36.114 36.114 35.018 1.096 RESID 968 (K): H 7.462 7.462 7.602 -0.140 RESID 969 (E): N 123.352 123.352 123.339 0.013 RESID 969 (E): HA 4.167 4.167 4.201 -0.034 RESID 969 (E): C 175.962 175.962 175.687 0.275 RESID 969 (E): CA 57.146 57.146 57.114 0.032 RESID 969 (E): CB 29.500 29.500 30.322 -0.822 RESID 969 (E): H 8.559 8.559 8.411 0.148 RESID 970 (M): N 121.247 121.247 122.962 -1.715 RESID 970 (M): HA 4.920 4.920 4.906 0.014 RESID 970 (M): C 176.884 176.884 175.044 1.840 RESID 970 (M): CA 55.546 55.546 54.056 1.490 RESID 970 (M): CB 36.772 36.772 35.696 1.076 RESID 970 (M): H 7.314 7.314 8.399 -1.085 RESID 971 (T): N 118.284 118.284 111.292 6.992 RESID 971 (T): HA 4.740 4.740 4.970 -0.230 RESID 971 (T): C 175.112 175.112 174.991 0.121 RESID 971 (T): CA 61.582 61.582 60.693 0.889 RESID 971 (T): CB 71.203 71.203 70.728 0.475 RESID 971 (T): H 9.129 9.129 8.035 1.094 RESID 972 (V): N 121.240 121.240 122.969 -1.729 RESID 972 (V): HA 2.730 2.730 2.990 -0.260 RESID 972 (V): C 177.014 177.014 178.021 -1.007 RESID 972 (V): CA 67.110 67.110 64.802 2.308 RESID 972 (V): CB 31.300 31.300 31.035 0.265 RESID 972 (V): H 8.745 8.745 8.320 0.425 RESID 973 (Q): N 117.672 117.672 118.097 -0.425 RESID 973 (Q): HA 3.830 3.830 3.854 -0.024 RESID 973 (Q): C 178.206 178.206 178.509 -0.303 RESID 973 (Q): CA 59.480 59.480 59.611 -0.131 RESID 973 (Q): CB 28.920 28.920 28.049 0.871 RESID 973 (Q): H 8.179 8.179 8.524 -0.345 RESID 974 (Q): N 118.023 118.023 118.703 -0.680 RESID 974 (Q): HA 4.090 4.090 4.015 0.075 RESID 974 (Q): C 179.457 179.457 178.365 1.092 RESID 974 (Q): CA 59.123 59.123 58.782 0.341 RESID 974 (Q): CB 29.150 29.150 28.171 0.979 RESID 974 (Q): H 7.797 7.797 7.715 0.082 RESID 975 (F): N 121.801 121.801 121.352 0.449 RESID 975 (F): HA 4.350 4.350 4.158 0.192 RESID 975 (F): C 175.313 175.313 177.061 -1.748 RESID 975 (F): CA 60.973 60.973 60.909 0.064 RESID 975 (F): CB 39.715 39.715 38.990 0.724 RESID 975 (F): H 8.290 8.290 7.671 0.619 RESID 976 (L): N 119.703 119.703 121.045 -1.342 RESID 976 (L): HA 3.524 3.524 3.574 -0.050 RESID 976 (L): C 180.091 180.091 177.874 2.217 RESID 976 (L): CA 58.014 58.014 58.397 -0.383 RESID 976 (L): CB 41.427 41.427 41.399 0.028 RESID 976 (L): H 8.538 8.538 8.730 -0.192 RESID 977 (D): N 119.392 119.392 119.193 0.199 RESID 977 (D): HA 4.310 4.310 4.330 -0.020 RESID 977 (D): C 178.035 178.035 178.384 -0.349 RESID 977 (D): CA 57.444 57.444 56.591 0.853 RESID 977 (D): CB 41.102 41.102 40.732 0.370 RESID 977 (D): H 8.274 8.274 8.433 -0.159 RESID 978 (L): N 122.575 122.575 121.084 1.491 RESID 978 (L): HA 3.950 3.950 3.934 0.016 RESID 978 (L): C 176.975 176.975 177.726 -0.751 RESID 978 (L): CA 58.390 58.390 57.681 0.709 RESID 978 (L): CB 42.100 42.100 41.661 0.439 RESID 978 (L): H 7.648 7.648 7.816 -0.168 RESID 979 (K): N 118.441 118.441 117.836 0.605 RESID 979 (K): HA 3.180 3.180 3.651 -0.471 RESID 979 (K): C 177.972 177.972 178.372 -0.400 RESID 979 (K): CA 60.160 60.160 59.518 0.642 RESID 979 (K): CB 32.600 32.600 31.348 1.252 RESID 979 (K): H 7.958 7.958 7.948 0.010 RESID 980 (E): N 117.008 117.008 120.754 -3.746 RESID 980 (E): HA 3.960 3.960 3.931 0.029 RESID 980 (E): C 180.050 180.050 179.028 1.022 RESID 980 (E): CA 59.658 59.658 59.470 0.188 RESID 980 (E): CB 29.684 29.684 29.432 0.252 RESID 980 (E): H 7.994 7.994 8.012 -0.018 RESID 981 (R): N 119.530 119.530 118.925 0.605 RESID 981 (R): HA 4.180 4.180 4.036 0.144 RESID 981 (R): C 179.556 179.556 178.822 0.734 RESID 981 (R): CA 56.930 56.930 59.216 -2.286 RESID 981 (R): CB 29.750 29.750 30.252 -0.502 RESID 981 (R): H 8.159 8.159 8.039 0.120 RESID 982 (A): N 126.163 126.163 122.644 3.519 RESID 982 (A): HA 4.250 4.250 4.156 0.094 RESID 982 (A): C 182.415 182.415 180.272 2.143 RESID 982 (A): CA 56.417 56.417 54.984 1.433 RESID 982 (A): CB 19.610 19.610 18.703 0.907 RESID 982 (A): H 8.947 8.947 8.179 0.768 RESID 983 (L): N 119.414 119.414 119.153 0.261 RESID 983 (L): HA 4.430 4.430 4.204 0.226 RESID 983 (L): C 178.652 178.652 178.769 -0.117 RESID 983 (L): CA 57.576 57.576 57.114 0.462 RESID 983 (L): CB 41.370 41.370 41.703 -0.333 RESID 983 (L): H 8.638 8.638 8.571 0.067 RESID 984 (S): N 113.275 113.275 113.509 -0.234 RESID 984 (S): HA 4.690 4.690 4.405 0.285 RESID 984 (S): C 174.726 174.726 175.502 -0.776 RESID 984 (S): CA 59.300 59.300 58.777 0.523 RESID 984 (S): CB 64.400 64.400 63.779 0.621 RESID 984 (S): H 7.736 7.736 7.904 -0.168 RESID 985 (G): N 108.346 108.346 109.483 -1.137 RESID 985 (G): C 174.740 174.740 174.010 0.730 RESID 985 (G): CA 45.763 45.763 44.748 1.015 RESID 985 (G): H 7.880 7.880 7.591 0.289 RESID 986 (A): N 123.024 123.024 122.809 0.215 RESID 986 (A): HA 4.390 4.390 4.349 0.041 RESID 986 (A): C 177.887 177.887 177.038 0.849 RESID 986 (A): CA 53.814 53.814 51.871 1.943 RESID 986 (A): CB 20.400 20.400 19.706 0.694 RESID 986 (A): H 7.790 7.790 7.812 -0.022 RESID 987 (S): N 111.887 111.887 113.784 -1.897 RESID 987 (S): HA 4.730 4.730 4.496 0.234 RESID 987 (S): C 174.429 174.429 174.230 0.199 RESID 987 (S): CA 57.629 57.629 58.052 -0.423 RESID 987 (S): CB 64.309 64.309 64.295 0.014 RESID 987 (S): H 8.810 8.810 8.512 0.298 RESID 988 (D): N 120.053 120.053 124.599 -4.546 RESID 988 (D): HA 4.935 4.935 4.697 0.238 RESID 988 (D): C 173.389 173.389 176.259 -2.870 RESID 988 (D): CA 53.413 53.413 54.230 -0.817 RESID 988 (D): CB 40.160 40.160 41.403 -1.243 RESID 988 (D): H 7.933 7.933 8.227 -0.294 RESID 989 (P): HA 4.320 4.320 4.292 0.028 RESID 989 (P): C 179.464 179.464 177.932 1.532 RESID 989 (P): CA 66.756 66.756 65.814 0.942 RESID 989 (P): CB 32.642 32.642 31.965 0.677 RESID 990 (D): N 118.727 118.727 117.793 0.934 RESID 990 (D): HA 4.587 4.587 4.635 -0.048 RESID 990 (D): C 178.185 178.185 178.936 -0.751 RESID 990 (D): CA 58.127 58.127 57.251 0.876 RESID 990 (D): CB 40.190 40.190 39.900 0.290 RESID 990 (D): H 8.418 8.418 8.909 -0.491 RESID 991 (S): N 121.204 121.204 116.415 4.789 RESID 991 (S): HA 4.278 4.278 4.350 -0.072 RESID 991 (S): CA 64.100 64.100 62.178 1.922 RESID 991 (S): CB 62.832 62.832 63.271 -0.439 RESID 991 (S): H 8.093 8.093 7.850 0.243 RESID 992 (Q): N 119.137 119.137 120.260 -1.123 RESID 992 (Q): HA 4.284 4.284 4.042 0.242 RESID 992 (Q): C 179.621 179.621 178.387 1.234 RESID 992 (Q): CA 59.670 59.670 58.805 0.865 RESID 992 (Q): CB 28.730 28.730 28.246 0.484 RESID 992 (Q): H 8.131 8.131 8.223 -0.092 RESID 993 (R): N 122.037 122.037 119.999 2.038 RESID 993 (R): HA 4.174 4.174 4.147 0.027 RESID 993 (R): C 179.465 179.465 178.596 0.869 RESID 993 (R): CA 59.892 59.892 58.902 0.990 RESID 993 (R): CB 30.292 30.292 29.887 0.405 RESID 993 (R): H 8.345 8.345 8.333 0.012 RESID 994 (Y): N 122.855 122.855 121.962 0.893 RESID 994 (Y): HA 4.600 4.600 4.338 0.262 RESID 994 (Y): C 176.468 176.468 177.531 -1.063 RESID 994 (Y): CA 63.678 63.678 61.425 2.253 RESID 994 (Y): CB 39.300 39.300 38.304 0.996 RESID 994 (Y): H 9.285 9.285 8.420 0.865 RESID 995 (N): N 117.831 117.831 117.707 0.124 RESID 995 (N): HA 4.549 4.549 4.170 0.379 RESID 995 (N): C 178.763 178.763 177.796 0.967 RESID 995 (N): CA 56.942 56.942 56.232 0.710 RESID 995 (N): CB 38.440 38.440 38.001 0.439 RESID 995 (N): H 8.678 8.678 8.312 0.366 RESID 996 (A): N 122.157 122.157 124.300 -2.143 RESID 996 (A): HA 4.370 4.370 4.125 0.245 RESID 996 (A): C 179.848 179.848 179.114 0.734 RESID 996 (A): CA 55.317 55.317 54.891 0.426 RESID 996 (A): CB 18.690 18.690 18.553 0.137 RESID 996 (A): H 7.984 7.984 8.395 -0.411 RESID 997 (W): N 123.610 123.610 120.983 2.627 RESID 997 (W): HA 4.381 4.381 4.165 0.216 RESID 997 (W): C 178.383 178.383 178.097 0.286 RESID 997 (W): CA 62.182 62.182 61.854 0.328 RESID 997 (W): CB 29.300 29.300 29.195 0.105 RESID 997 (W): H 8.760 8.760 8.434 0.326 RESID 998 (L): N 120.247 120.247 118.400 1.847 RESID 998 (L): HA 3.570 3.570 3.348 0.222 RESID 998 (L): C 180.003 180.003 178.919 1.084 RESID 998 (L): CA 57.923 57.923 57.890 0.033 RESID 998 (L): CB 42.600 42.600 41.218 1.382 RESID 998 (L): H 9.030 9.030 8.021 1.009 RESID 999 (E): N 118.449 118.449 120.423 -1.974 RESID 999 (E): HA 4.066 4.066 3.923 0.143 RESID 999 (E): C 178.785 178.785 179.147 -0.362 RESID 999 (E): CA 59.473 59.473 59.645 -0.172 RESID 999 (E): CB 29.860 29.860 29.641 0.219 RESID 999 (E): H 7.574 7.574 7.736 -0.162 N HA C CA CB H RESID 947 (M): 3.372 0.364 0.912 0.462 1.778 0.273 RESID 948 (A): 3.128 -0.467 0.931 1.202 0.098 0.605 RESID 949 (I): 2.220 -0.353 -0.684 0.655 -0.627 0.319 RESID 950 (A): -0.750 0.181 -0.270 -0.013 1.423 -0.174 RESID 951 (L): 3.281 0.526 1.947 -0.584 1.372 0.455 RESID 952 (R): 3.132 -0.017 0.466 1.618 1.741 1.006 RESID 953 (D): -0.125 0.068 -0.745 -0.226 0.043 0.026 RESID 954 (D): -2.432 0.084 -0.137 -0.255 -0.136 0.125 RESID 955 (E): 1.301 0.281 -1.681 0.129 2.523 -0.894 RESID 956 (Y): -0.751 0.057 -0.522 0.975 -0.244 -0.559 RESID 957 (D): -0.720 -0.014 -0.380 0.538 0.002 0.149 RESID 958 (E): -0.220 -0.114 ----- 1.996 1.034 0.081 RESID 959 (W): -1.531 -0.165 -1.425 -2.198 -1.142 -0.186 RESID 960 (Q): -2.657 -0.148 0.538 -0.212 0.923 0.210 RESID 961 (D): -0.479 0.144 -1.135 0.161 -0.167 0.241 RESID 962 (I): 3.615 0.044 0.182 1.930 -1.008 0.836 RESID 963 (I): 0.558 0.208 2.020 -0.330 1.063 -0.168 RESID 964 (R): 0.448 0.195 0.135 -0.417 0.928 -0.553 RESID 965 (D): -0.997 0.363 1.958 0.722 0.408 1.382 RESID 966 (W): 1.663 0.243 -0.271 -0.150 -1.153 1.722 RESID 967 (R): 2.234 0.133 -0.136 -0.407 -0.436 -0.000 RESID 968 (K): 0.426 0.099 -0.159 0.856 1.096 -0.140 RESID 969 (E): 0.013 -0.034 0.275 0.032 -0.822 0.148 RESID 970 (M): -1.715 0.014 1.840 1.490 1.076 -1.085 RESID 971 (T): 6.992 -0.230 0.121 0.889 0.475 1.094 RESID 972 (V): -1.729 -0.260 -1.007 2.308 0.265 0.425 RESID 973 (Q): -0.425 -0.024 -0.303 -0.131 0.871 -0.345 RESID 974 (Q): -0.680 0.075 1.092 0.341 0.979 0.082 RESID 975 (F): 0.449 0.192 -1.748 0.064 0.724 0.619 RESID 976 (L): -1.342 -0.050 2.217 -0.383 0.028 -0.192 RESID 977 (D): 0.199 -0.020 -0.349 0.853 0.370 -0.159 RESID 978 (L): 1.491 0.016 -0.751 0.709 0.439 -0.168 RESID 979 (K): 0.605 -0.471 -0.400 0.642 1.252 0.010 RESID 980 (E): -3.746 0.029 1.022 0.188 0.252 -0.018 RESID 981 (R): 0.605 0.144 0.734 -2.286 -0.502 0.120 RESID 982 (A): 3.519 0.094 2.143 1.433 0.907 0.768 RESID 983 (L): 0.261 0.226 -0.117 0.462 -0.333 0.067 RESID 984 (S): -0.234 0.285 -0.776 0.523 0.621 -0.168 RESID 985 (G): -1.137 ----- 0.730 1.015 ----- 0.289 RESID 986 (A): 0.215 0.041 0.849 1.943 0.694 -0.022 RESID 987 (S): -1.897 0.234 0.199 -0.423 0.014 0.298 RESID 988 (D): -4.546 0.238 -2.870 -0.817 -1.243 -0.294 RESID 989 (P): ----- 0.028 1.532 0.942 0.677 ----- RESID 990 (D): 0.934 -0.048 -0.751 0.876 0.290 -0.491 RESID 991 (S): 4.789 -0.072 ----- 1.922 -0.439 0.243 RESID 992 (Q): -1.123 0.242 1.234 0.865 0.484 -0.092 RESID 993 (R): 2.038 0.027 0.869 0.990 0.405 0.012 RESID 994 (Y): 0.893 0.262 -1.063 2.253 0.996 0.865 RESID 995 (N): 0.124 0.379 0.967 0.710 0.439 0.366 RESID 996 (A): -2.143 0.245 0.734 0.426 0.137 -0.411 RESID 997 (W): 2.627 0.216 0.286 0.328 0.105 0.326 RESID 998 (L): 1.847 0.222 1.084 0.033 1.382 1.009 RESID 999 (E): -1.974 0.143 -0.362 -0.172 0.219 -0.162 DATA CS_STAT_INFO N RMS: 2.161 ppm Count: 58 Average Difference: -0.477 +/- 2.127 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 61 Average Difference: -0.082 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 58 Average Difference: -0.217 +/- 1.109 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 60 Average Difference: -0.438 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 59 Average Difference: -0.357 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 59 Average Difference: -0.114 +/- 0.529 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 5.111 -0.711 RESID 946 (A): C 177.730 177.730 178.022 -0.292 RESID 946 (A): CA 52.945 52.945 51.593 1.352 RESID 946 (A): CB 19.770 19.770 19.772 -0.002 RESID 946 (A): H 8.480 8.480 8.529 -0.049 RESID 947 (M): N 119.619 119.619 119.846 -0.227 RESID 947 (M): HA 4.520 4.520 4.407 0.113 RESID 947 (M): C 175.878 175.878 177.292 -1.414 RESID 947 (M): CA 55.676 55.676 55.700 -0.024 RESID 947 (M): CB 33.450 33.450 31.551 1.899 RESID 947 (M): H 8.468 8.468 8.461 0.007 RESID 948 (A): N 125.737 125.737 122.289 3.448 RESID 948 (A): HA 4.167 4.167 4.094 0.073 RESID 948 (A): C 177.203 177.203 176.687 0.516 RESID 948 (A): CA 52.810 52.810 52.881 -0.071 RESID 948 (A): CB 19.522 19.522 18.860 0.662 RESID 948 (A): H 8.432 8.432 7.860 0.572 RESID 949 (I): N 119.982 119.982 114.506 5.476 RESID 949 (I): HA 4.200 4.200 4.531 -0.331 RESID 949 (I): C 175.237 175.237 175.018 0.219 RESID 949 (I): CA 61.400 61.400 61.091 0.309 RESID 949 (I): CB 39.460 39.460 39.659 -0.199 RESID 949 (I): H 8.049 8.049 8.086 -0.037 RESID 950 (A): N 127.463 127.463 127.142 0.321 RESID 950 (A): HA 4.510 4.510 4.424 0.086 RESID 950 (A): C 176.693 176.693 176.240 0.453 RESID 950 (A): CA 52.091 52.091 51.978 0.113 RESID 950 (A): CB 20.060 20.060 19.064 0.996 RESID 950 (A): H 8.286 8.286 8.399 -0.114 RESID 951 (L): N 120.899 120.899 118.785 2.114 RESID 951 (L): HA 4.600 4.600 4.004 0.596 RESID 951 (L): C 177.680 177.680 175.897 1.783 RESID 951 (L): CA 54.601 54.601 55.338 -0.737 RESID 951 (L): CB 44.200 44.200 42.828 1.372 RESID 951 (L): H 8.098 8.098 7.898 0.200 RESID 952 (R): N 122.793 122.793 120.245 2.548 RESID 952 (R): HA 4.557 4.557 4.339 0.218 RESID 952 (R): C 177.543 177.543 177.367 0.176 RESID 952 (R): CA 56.276 56.276 56.270 0.006 RESID 952 (R): CB 32.830 32.830 30.924 1.906 RESID 952 (R): H 9.312 9.312 8.329 0.983 RESID 953 (D): N 122.129 122.129 121.281 0.848 RESID 953 (D): HA 4.490 4.490 4.420 0.070 RESID 953 (D): C 177.472 177.472 178.201 -0.729 RESID 953 (D): CA 58.086 58.086 58.106 -0.020 RESID 953 (D): CB 40.480 40.480 40.253 0.227 RESID 953 (D): H 8.959 8.959 8.858 0.101 RESID 954 (D): N 116.531 116.531 118.830 -2.299 RESID 954 (D): HA 4.630 4.630 4.480 0.150 RESID 954 (D): C 178.707 178.707 178.535 0.172 RESID 954 (D): CA 56.901 56.901 57.370 -0.469 RESID 954 (D): CB 40.100 40.100 40.088 0.012 RESID 954 (D): H 8.776 8.776 8.626 0.150 RESID 955 (E): N 121.514 121.514 120.385 1.129 RESID 955 (E): HA 4.550 4.550 4.245 0.305 RESID 955 (E): C 177.302 177.302 179.002 -1.700 RESID 955 (E): CA 59.319 59.319 59.194 0.125 RESID 955 (E): CB 31.840 31.840 29.240 2.600 RESID 955 (E): H 7.692 7.692 8.672 -0.980 RESID 956 (Y): N 120.780 120.780 121.471 -0.691 RESID 956 (Y): HA 4.290 4.290 4.238 0.052 RESID 956 (Y): C 177.098 177.098 177.644 -0.546 RESID 956 (Y): CA 62.950 62.950 62.025 0.925 RESID 956 (Y): CB 38.412 38.412 38.619 -0.207 RESID 956 (Y): H 8.425 8.425 8.835 -0.410 RESID 957 (D): N 118.102 118.102 118.734 -0.632 RESID 957 (D): HA 4.370 4.370 4.391 -0.021 RESID 957 (D): C 177.919 177.919 178.712 -0.793 RESID 957 (D): CA 57.654 57.654 57.551 0.103 RESID 957 (D): CB 40.531 40.531 40.342 0.189 RESID 957 (D): H 8.169 8.169 8.124 0.045 RESID 958 (E): N 121.150 121.150 121.053 0.097 RESID 958 (E): HA 4.060 4.060 4.187 -0.127 RESID 958 (E): CA 61.110 61.110 59.362 1.748 RESID 958 (E): CB 30.830 30.830 29.933 0.897 RESID 958 (E): H 7.782 7.782 7.834 -0.052 RESID 959 (W): N 120.489 120.489 121.747 -1.258 RESID 959 (W): HA 3.369 3.369 3.620 -0.251 RESID 959 (W): C 176.651 176.651 178.271 -1.620 RESID 959 (W): CA 58.791 58.791 60.640 -1.849 RESID 959 (W): CB 27.770 27.770 29.022 -1.252 RESID 959 (W): H 8.089 8.089 8.252 -0.163 RESID 960 (Q): N 113.509 113.509 116.703 -3.194 RESID 960 (Q): HA 3.120 3.120 3.195 -0.075 RESID 960 (Q): C 179.089 179.089 178.396 0.693 RESID 960 (Q): CA 58.331 58.331 58.557 -0.226 RESID 960 (Q): CB 28.470 28.470 27.489 0.981 RESID 960 (Q): H 7.946 7.946 7.831 0.115 RESID 961 (D): N 120.534 120.534 120.586 -0.052 RESID 961 (D): HA 4.520 4.520 4.410 0.110 RESID 961 (D): C 177.660 177.660 178.755 -1.095 RESID 961 (D): CA 57.459 57.459 56.954 0.505 RESID 961 (D): CB 40.370 40.370 40.923 -0.553 RESID 961 (D): H 8.253 8.253 7.958 0.295 RESID 962 (I): N 124.280 124.280 120.820 3.460 RESID 962 (I): HA 3.070 3.070 2.983 0.087 RESID 962 (I): C 177.301 177.301 177.413 -0.112 RESID 962 (I): CA 66.100 66.100 62.883 3.217 RESID 962 (I): CB 36.770 36.770 36.940 -0.170 RESID 962 (I): H 8.600 8.600 7.664 0.936 RESID 963 (I): N 121.368 121.368 120.190 1.178 RESID 963 (I): HA 3.860 3.860 3.565 0.295 RESID 963 (I): C 179.751 179.751 177.472 2.279 RESID 963 (I): CA 65.109 65.109 65.703 -0.594 RESID 963 (I): CB 38.490 38.490 37.182 1.308 RESID 963 (I): H 7.377 7.377 7.593 -0.216 RESID 964 (R): N 119.627 119.627 119.355 0.272 RESID 964 (R): HA 4.070 4.070 3.866 0.204 RESID 964 (R): C 179.065 179.065 178.855 0.210 RESID 964 (R): CA 59.154 59.154 59.628 -0.474 RESID 964 (R): CB 30.800 30.800 29.874 0.926 RESID 964 (R): H 7.209 7.209 7.807 -0.598 RESID 965 (D): N 119.847 119.847 121.010 -1.163 RESID 965 (D): HA 4.620 4.620 4.338 0.282 RESID 965 (D): C 178.787 178.787 176.899 1.888 RESID 965 (D): CA 57.417 57.417 56.795 0.622 RESID 965 (D): CB 40.615 40.615 40.348 0.267 RESID 965 (D): H 9.098 9.098 7.752 1.346 RESID 966 (W): N 118.678 118.678 115.902 2.776 RESID 966 (W): HA 4.740 4.740 4.506 0.234 RESID 966 (W): C 176.094 176.094 175.901 0.193 RESID 966 (W): CA 56.843 56.843 56.808 0.035 RESID 966 (W): CB 28.600 28.600 29.633 -1.033 RESID 966 (W): H 9.253 9.253 7.055 2.198 RESID 967 (R): N 116.998 116.998 116.268 0.730 RESID 967 (R): HA 4.030 4.030 3.998 0.032 RESID 967 (R): C 174.965 174.965 175.616 -0.651 RESID 967 (R): CA 57.006 57.006 57.370 -0.364 RESID 967 (R): CB 26.966 26.966 27.337 -0.371 RESID 967 (R): H 7.762 7.762 8.054 -0.292 RESID 968 (K): N 117.708 117.708 117.533 0.175 RESID 968 (K): HA 4.640 4.640 4.518 0.122 RESID 968 (K): C 174.258 174.258 174.169 0.089 RESID 968 (K): CA 55.239 55.239 54.781 0.458 RESID 968 (K): CB 36.114 36.114 34.713 1.401 RESID 968 (K): H 7.462 7.462 7.616 -0.154 RESID 969 (E): N 123.352 123.352 118.527 4.825 RESID 969 (E): HA 4.167 4.167 4.493 -0.326 RESID 969 (E): C 175.962 175.962 175.211 0.751 RESID 969 (E): CA 57.146 57.146 55.509 1.637 RESID 969 (E): CB 29.500 29.500 31.223 -1.723 RESID 969 (E): H 8.559 8.559 8.227 0.332 RESID 970 (M): N 121.247 121.247 118.848 2.399 RESID 970 (M): HA 4.920 4.920 4.828 0.092 RESID 970 (M): C 176.884 176.884 174.739 2.145 RESID 970 (M): CA 55.546 55.546 54.181 1.365 RESID 970 (M): CB 36.772 36.772 35.397 1.375 RESID 970 (M): H 7.314 7.314 8.088 -0.774 RESID 971 (T): N 118.284 118.284 110.176 8.108 RESID 971 (T): HA 4.740 4.740 4.825 -0.085 RESID 971 (T): C 175.112 175.112 175.791 -0.679 RESID 971 (T): CA 61.582 61.582 60.947 0.635 RESID 971 (T): CB 71.203 71.203 70.239 0.964 RESID 971 (T): H 9.129 9.129 8.165 0.964 RESID 972 (V): N 121.240 121.240 121.572 -0.332 RESID 972 (V): HA 2.730 2.730 3.065 -0.335 RESID 972 (V): C 177.014 177.014 178.090 -1.076 RESID 972 (V): CA 67.110 67.110 65.750 1.360 RESID 972 (V): CB 31.300 31.300 31.090 0.210 RESID 972 (V): H 8.745 8.745 8.261 0.484 RESID 973 (Q): N 117.672 117.672 118.287 -0.615 RESID 973 (Q): HA 3.830 3.830 3.958 -0.128 RESID 973 (Q): C 178.206 178.206 178.240 -0.034 RESID 973 (Q): CA 59.480 59.480 59.262 0.218 RESID 973 (Q): CB 28.920 28.920 28.020 0.900 RESID 973 (Q): H 8.179 8.179 8.570 -0.391 RESID 974 (Q): N 118.023 118.023 118.916 -0.893 RESID 974 (Q): HA 4.090 4.090 4.033 0.057 RESID 974 (Q): C 179.457 179.457 178.483 0.974 RESID 974 (Q): CA 59.123 59.123 58.572 0.551 RESID 974 (Q): CB 29.150 29.150 28.174 0.976 RESID 974 (Q): H 7.797 7.797 7.663 0.134 RESID 975 (F): N 121.801 121.801 121.791 0.010 RESID 975 (F): HA 4.350 4.350 4.198 0.152 RESID 975 (F): C 175.313 175.313 177.053 -1.740 RESID 975 (F): CA 60.973 60.973 61.056 -0.083 RESID 975 (F): CB 39.715 39.715 38.886 0.828 RESID 975 (F): H 8.290 8.290 7.689 0.601 RESID 976 (L): N 119.703 119.703 119.470 0.233 RESID 976 (L): HA 3.524 3.524 3.597 -0.073 RESID 976 (L): C 180.091 180.091 178.684 1.407 RESID 976 (L): CA 58.014 58.014 58.806 -0.792 RESID 976 (L): CB 41.427 41.427 41.250 0.177 RESID 976 (L): H 8.538 8.538 8.234 0.304 RESID 977 (D): N 119.392 119.392 119.832 -0.440 RESID 977 (D): HA 4.310 4.310 4.301 0.009 RESID 977 (D): C 178.035 178.035 178.507 -0.472 RESID 977 (D): CA 57.444 57.444 57.310 0.134 RESID 977 (D): CB 41.102 41.102 41.191 -0.090 RESID 977 (D): H 8.274 8.274 7.884 0.390 RESID 978 (L): N 122.575 122.575 120.957 1.618 RESID 978 (L): HA 3.950 3.950 3.928 0.022 RESID 978 (L): C 176.975 176.975 177.516 -0.541 RESID 978 (L): CA 58.390 58.390 57.602 0.787 RESID 978 (L): CB 42.100 42.100 41.520 0.579 RESID 978 (L): H 7.648 7.648 7.850 -0.202 RESID 979 (K): N 118.441 118.441 118.680 -0.239 RESID 979 (K): HA 3.180 3.180 3.509 -0.329 RESID 979 (K): C 177.972 177.972 178.311 -0.339 RESID 979 (K): CA 60.160 60.160 59.636 0.524 RESID 979 (K): CB 32.600 32.600 31.332 1.268 RESID 979 (K): H 7.958 7.958 7.749 0.209 RESID 980 (E): N 117.008 117.008 120.424 -3.416 RESID 980 (E): HA 3.960 3.960 3.924 0.036 RESID 980 (E): C 180.050 180.050 179.149 0.901 RESID 980 (E): CA 59.658 59.658 59.557 0.101 RESID 980 (E): CB 29.684 29.684 29.420 0.264 RESID 980 (E): H 7.994 7.994 8.132 -0.138 RESID 981 (R): N 119.530 119.530 118.358 1.172 RESID 981 (R): HA 4.180 4.180 4.033 0.147 RESID 981 (R): C 179.556 179.556 178.720 0.836 RESID 981 (R): CA 56.930 56.930 58.687 -1.757 RESID 981 (R): CB 29.750 29.750 29.891 -0.141 RESID 981 (R): H 8.159 8.159 7.942 0.217 RESID 982 (A): N 126.163 126.163 122.780 3.383 RESID 982 (A): HA 4.250 4.250 4.172 0.078 RESID 982 (A): C 182.415 182.415 180.459 1.956 RESID 982 (A): CA 56.417 56.417 54.851 1.566 RESID 982 (A): CB 19.610 19.610 18.660 0.950 RESID 982 (A): H 8.947 8.947 8.188 0.759 RESID 983 (L): N 119.414 119.414 119.540 -0.126 RESID 983 (L): HA 4.430 4.430 4.173 0.257 RESID 983 (L): C 178.652 178.652 178.966 -0.314 RESID 983 (L): CA 57.576 57.576 57.415 0.161 RESID 983 (L): CB 41.370 41.370 41.798 -0.428 RESID 983 (L): H 8.638 8.638 8.841 -0.203 RESID 984 (S): N 113.275 113.275 113.491 -0.216 RESID 984 (S): HA 4.690 4.690 4.438 0.252 RESID 984 (S): C 174.726 174.726 175.150 -0.424 RESID 984 (S): CA 59.300 59.300 58.525 0.775 RESID 984 (S): CB 64.400 64.400 63.579 0.821 RESID 984 (S): H 7.736 7.736 7.885 -0.149 RESID 985 (G): N 108.346 108.346 108.388 -0.042 RESID 985 (G): C 174.740 174.740 174.104 0.636 RESID 985 (G): CA 45.763 45.763 44.721 1.042 RESID 985 (G): H 7.880 7.880 7.749 0.131 RESID 986 (A): N 123.024 123.024 122.342 0.682 RESID 986 (A): HA 4.390 4.390 4.311 0.079 RESID 986 (A): C 177.887 177.887 177.222 0.665 RESID 986 (A): CA 53.814 53.814 51.606 2.208 RESID 986 (A): CB 20.400 20.400 19.858 0.542 RESID 986 (A): H 7.790 7.790 7.891 -0.101 RESID 987 (S): N 111.887 111.887 115.719 -3.832 RESID 987 (S): HA 4.730 4.730 4.434 0.296 RESID 987 (S): C 174.429 174.429 173.995 0.434 RESID 987 (S): CA 57.629 57.629 58.217 -0.588 RESID 987 (S): CB 64.309 64.309 63.887 0.422 RESID 987 (S): H 8.810 8.810 8.648 0.162 RESID 988 (D): N 120.053 120.053 122.795 -2.742 RESID 988 (D): HA 4.935 4.935 4.642 0.293 RESID 988 (D): C 173.389 173.389 176.186 -2.797 RESID 988 (D): CA 53.413 53.413 53.967 -0.554 RESID 988 (D): CB 40.160 40.160 40.526 -0.366 RESID 988 (D): H 7.933 7.933 8.107 -0.174 RESID 989 (P): HA 4.320 4.320 4.297 0.023 RESID 989 (P): C 179.464 179.464 177.707 1.757 RESID 989 (P): CA 66.756 66.756 65.763 0.993 RESID 989 (P): CB 32.642 32.642 31.985 0.656 RESID 990 (D): N 118.727 118.727 117.457 1.270 RESID 990 (D): HA 4.587 4.587 4.640 -0.053 RESID 990 (D): C 178.185 178.185 178.735 -0.550 RESID 990 (D): CA 58.127 58.127 57.114 1.013 RESID 990 (D): CB 40.190 40.190 39.891 0.299 RESID 990 (D): H 8.418 8.418 8.918 -0.500 RESID 991 (S): N 121.204 121.204 116.631 4.573 RESID 991 (S): HA 4.278 4.278 4.276 0.002 RESID 991 (S): CA 64.100 64.100 61.425 2.675 RESID 991 (S): CB 62.832 62.832 63.540 -0.708 RESID 991 (S): H 8.093 8.093 7.972 0.121 RESID 992 (Q): N 119.137 119.137 120.970 -1.833 RESID 992 (Q): HA 4.284 4.284 4.096 0.188 RESID 992 (Q): C 179.621 179.621 178.655 0.966 RESID 992 (Q): CA 59.670 59.670 58.735 0.935 RESID 992 (Q): CB 28.730 28.730 28.463 0.267 RESID 992 (Q): H 8.131 8.131 7.962 0.169 RESID 993 (R): N 122.037 122.037 120.241 1.796 RESID 993 (R): HA 4.174 4.174 4.139 0.035 RESID 993 (R): C 179.465 179.465 178.826 0.639 RESID 993 (R): CA 59.892 59.892 59.497 0.395 RESID 993 (R): CB 30.292 30.292 30.324 -0.032 RESID 993 (R): H 8.345 8.345 8.237 0.108 RESID 994 (Y): N 122.855 122.855 121.790 1.065 RESID 994 (Y): HA 4.600 4.600 4.335 0.265 RESID 994 (Y): C 176.468 176.468 177.491 -1.023 RESID 994 (Y): CA 63.678 63.678 61.154 2.524 RESID 994 (Y): CB 39.300 39.300 38.379 0.921 RESID 994 (Y): H 9.285 9.285 8.400 0.885 RESID 995 (N): N 117.831 117.831 117.783 0.048 RESID 995 (N): HA 4.549 4.549 4.123 0.426 RESID 995 (N): C 178.763 178.763 177.783 0.980 RESID 995 (N): CA 56.942 56.942 56.057 0.885 RESID 995 (N): CB 38.440 38.440 37.811 0.629 RESID 995 (N): H 8.678 8.678 8.328 0.350 RESID 996 (A): N 122.157 122.157 124.173 -2.016 RESID 996 (A): HA 4.370 4.370 4.134 0.236 RESID 996 (A): C 179.848 179.848 179.094 0.754 RESID 996 (A): CA 55.317 55.317 54.791 0.526 RESID 996 (A): CB 18.690 18.690 18.582 0.108 RESID 996 (A): H 7.984 7.984 8.080 -0.096 RESID 997 (W): N 123.610 123.610 121.371 2.239 RESID 997 (W): HA 4.381 4.381 4.197 0.184 RESID 997 (W): C 178.383 178.383 177.719 0.664 RESID 997 (W): CA 62.182 62.182 62.338 -0.156 RESID 997 (W): CB 29.300 29.300 29.191 0.109 RESID 997 (W): H 8.760 8.760 8.511 0.249 RESID 998 (L): N 120.247 120.247 118.364 1.883 RESID 998 (L): HA 3.570 3.570 3.513 0.057 RESID 998 (L): C 180.003 180.003 178.678 1.325 RESID 998 (L): CA 57.923 57.923 58.074 -0.151 RESID 998 (L): CB 42.600 42.600 41.387 1.213 RESID 998 (L): H 9.030 9.030 8.038 0.992 RESID 999 (E): N 118.449 118.449 120.322 -1.873 RESID 999 (E): HA 4.066 4.066 3.920 0.146 RESID 999 (E): C 178.785 178.785 179.107 -0.322 RESID 999 (E): CA 59.473 59.473 59.640 -0.167 RESID 999 (E): CB 29.860 29.860 29.608 0.253 RESID 999 (E): H 7.574 7.574 7.644 -0.070 N HA C CA CB H RESID 947 (M): -0.227 0.113 -1.414 -0.024 1.899 0.007 RESID 948 (A): 3.448 0.073 0.516 -0.071 0.662 0.572 RESID 949 (I): 5.476 -0.331 0.219 0.309 -0.199 -0.037 RESID 950 (A): 0.321 0.086 0.453 0.113 0.996 -0.114 RESID 951 (L): 2.114 0.596 1.783 -0.737 1.372 0.200 RESID 952 (R): 2.548 0.218 0.176 0.006 1.906 0.983 RESID 953 (D): 0.848 0.070 -0.729 -0.020 0.227 0.101 RESID 954 (D): -2.299 0.150 0.172 -0.469 0.012 0.150 RESID 955 (E): 1.129 0.305 -1.700 0.125 2.600 -0.980 RESID 956 (Y): -0.691 0.052 -0.546 0.925 -0.207 -0.410 RESID 957 (D): -0.632 -0.021 -0.793 0.103 0.189 0.045 RESID 958 (E): 0.097 -0.127 ----- 1.748 0.897 -0.052 RESID 959 (W): -1.258 -0.251 -1.620 -1.849 -1.252 -0.163 RESID 960 (Q): -3.194 -0.075 0.693 -0.226 0.981 0.115 RESID 961 (D): -0.052 0.110 -1.095 0.505 -0.553 0.295 RESID 962 (I): 3.460 0.087 -0.112 3.217 -0.170 0.936 RESID 963 (I): 1.178 0.295 2.279 -0.594 1.308 -0.216 RESID 964 (R): 0.272 0.204 0.210 -0.474 0.926 -0.598 RESID 965 (D): -1.163 0.282 1.888 0.622 0.267 1.346 RESID 966 (W): 2.776 0.234 0.193 0.035 -1.033 2.198 RESID 967 (R): 0.730 0.032 -0.651 -0.364 -0.371 -0.292 RESID 968 (K): 0.175 0.122 0.089 0.458 1.401 -0.154 RESID 969 (E): 4.825 -0.326 0.751 1.637 -1.723 0.332 RESID 970 (M): 2.399 0.092 2.145 1.365 1.375 -0.774 RESID 971 (T): 8.108 -0.085 -0.679 0.635 0.964 0.964 RESID 972 (V): -0.332 -0.335 -1.076 1.360 0.210 0.484 RESID 973 (Q): -0.615 -0.128 -0.034 0.218 0.900 -0.391 RESID 974 (Q): -0.893 0.057 0.974 0.551 0.976 0.134 RESID 975 (F): 0.010 0.152 -1.740 -0.083 0.828 0.601 RESID 976 (L): 0.233 -0.073 1.407 -0.792 0.177 0.304 RESID 977 (D): -0.440 0.009 -0.472 0.134 -0.090 0.390 RESID 978 (L): 1.618 0.022 -0.541 0.787 0.579 -0.202 RESID 979 (K): -0.239 -0.329 -0.339 0.524 1.268 0.209 RESID 980 (E): -3.416 0.036 0.901 0.101 0.264 -0.138 RESID 981 (R): 1.172 0.147 0.836 -1.757 -0.141 0.217 RESID 982 (A): 3.383 0.078 1.956 1.566 0.950 0.759 RESID 983 (L): -0.126 0.257 -0.314 0.161 -0.428 -0.203 RESID 984 (S): -0.216 0.252 -0.424 0.775 0.821 -0.149 RESID 985 (G): -0.042 ----- 0.636 1.042 ----- 0.131 RESID 986 (A): 0.682 0.079 0.665 2.208 0.542 -0.101 RESID 987 (S): -3.832 0.296 0.434 -0.588 0.422 0.162 RESID 988 (D): -2.742 0.293 -2.797 -0.554 -0.366 -0.174 RESID 989 (P): ----- 0.023 1.757 0.993 0.656 ----- RESID 990 (D): 1.270 -0.053 -0.550 1.013 0.299 -0.500 RESID 991 (S): 4.573 0.002 ----- 2.675 -0.708 0.121 RESID 992 (Q): -1.833 0.188 0.966 0.935 0.267 0.169 RESID 993 (R): 1.796 0.035 0.639 0.395 -0.032 0.108 RESID 994 (Y): 1.065 0.265 -1.023 2.524 0.921 0.885 RESID 995 (N): 0.048 0.426 0.980 0.885 0.629 0.350 RESID 996 (A): -2.016 0.236 0.754 0.526 0.108 -0.096 RESID 997 (W): 2.239 0.184 0.664 -0.156 0.109 0.249 RESID 998 (L): 1.883 0.057 1.325 -0.151 1.213 0.992 RESID 999 (E): -1.873 0.146 -0.322 -0.167 0.253 -0.070 DATA CS_STAT_INFO N RMS: 2.257 ppm Count: 58 Average Difference: -0.613 +/- 2.191 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 61 Average Difference: -0.099 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 58 Average Difference: -0.109 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 60 Average Difference: -0.371 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.885 ppm Count: 59 Average Difference: -0.456 +/- 0.765 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 59 Average Difference: -0.138 +/- 0.538 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.495 -0.095 RESID 946 (A): C 177.730 177.730 177.663 0.067 RESID 946 (A): CA 52.945 52.945 51.666 1.279 RESID 946 (A): CB 19.770 19.770 19.648 0.122 RESID 946 (A): H 8.480 8.480 7.993 0.487 RESID 947 (M): N 119.619 119.619 122.623 -3.004 RESID 947 (M): HA 4.520 4.520 4.525 -0.005 RESID 947 (M): C 175.878 175.878 175.545 0.333 RESID 947 (M): CA 55.676 55.676 54.881 0.795 RESID 947 (M): CB 33.450 33.450 31.818 1.632 RESID 947 (M): H 8.468 8.468 8.507 -0.039 RESID 948 (A): N 125.737 125.737 127.383 -1.646 RESID 948 (A): HA 4.167 4.167 4.173 -0.006 RESID 948 (A): C 177.203 177.203 178.564 -1.361 RESID 948 (A): CA 52.810 52.810 54.424 -1.614 RESID 948 (A): CB 19.522 19.522 18.550 0.972 RESID 948 (A): H 8.432 8.432 8.397 0.035 RESID 949 (I): N 119.982 119.982 115.842 4.140 RESID 949 (I): HA 4.200 4.200 3.943 0.257 RESID 949 (I): C 175.237 175.237 175.974 -0.737 RESID 949 (I): CA 61.400 61.400 61.559 -0.158 RESID 949 (I): CB 39.460 39.460 37.764 1.696 RESID 949 (I): H 8.049 8.049 7.772 0.277 RESID 950 (A): N 127.463 127.463 119.979 7.484 RESID 950 (A): HA 4.510 4.510 4.045 0.465 RESID 950 (A): C 176.693 176.693 176.853 -0.160 RESID 950 (A): CA 52.091 52.091 52.983 -0.892 RESID 950 (A): CB 20.060 20.060 17.306 2.754 RESID 950 (A): H 8.286 8.286 7.969 0.317 RESID 951 (L): N 120.899 120.899 119.882 1.017 RESID 951 (L): HA 4.600 4.600 4.299 0.301 RESID 951 (L): C 177.680 177.680 177.015 0.665 RESID 951 (L): CA 54.601 54.601 55.069 -0.468 RESID 951 (L): CB 44.200 44.200 42.630 1.570 RESID 951 (L): H 8.098 8.098 7.637 0.461 RESID 952 (R): N 122.793 122.793 122.045 0.748 RESID 952 (R): HA 4.557 4.557 4.480 0.077 RESID 952 (R): C 177.543 177.543 177.165 0.378 RESID 952 (R): CA 56.276 56.276 55.603 0.673 RESID 952 (R): CB 32.830 32.830 31.291 1.539 RESID 952 (R): H 9.312 9.312 8.284 1.028 RESID 953 (D): N 122.129 122.129 120.229 1.900 RESID 953 (D): HA 4.490 4.490 4.371 0.119 RESID 953 (D): C 177.472 177.472 178.122 -0.650 RESID 953 (D): CA 58.086 58.086 57.560 0.526 RESID 953 (D): CB 40.480 40.480 40.121 0.359 RESID 953 (D): H 8.959 8.959 8.791 0.168 RESID 954 (D): N 116.531 116.531 119.703 -3.172 RESID 954 (D): HA 4.630 4.630 4.515 0.115 RESID 954 (D): C 178.707 178.707 178.325 0.382 RESID 954 (D): CA 56.901 56.901 56.686 0.215 RESID 954 (D): CB 40.100 40.100 40.759 -0.659 RESID 954 (D): H 8.776 8.776 8.585 0.191 RESID 955 (E): N 121.514 121.514 120.502 1.012 RESID 955 (E): HA 4.550 4.550 4.197 0.353 RESID 955 (E): C 177.302 177.302 178.838 -1.536 RESID 955 (E): CA 59.319 59.319 59.139 0.180 RESID 955 (E): CB 31.840 31.840 29.316 2.525 RESID 955 (E): H 7.692 7.692 8.499 -0.807 RESID 956 (Y): N 120.780 120.780 121.277 -0.497 RESID 956 (Y): HA 4.290 4.290 4.207 0.083 RESID 956 (Y): C 177.098 177.098 177.480 -0.382 RESID 956 (Y): CA 62.950 62.950 61.895 1.055 RESID 956 (Y): CB 38.412 38.412 38.607 -0.195 RESID 956 (Y): H 8.425 8.425 8.796 -0.371 RESID 957 (D): N 118.102 118.102 118.574 -0.472 RESID 957 (D): HA 4.370 4.370 4.345 0.025 RESID 957 (D): C 177.919 177.919 178.767 -0.848 RESID 957 (D): CA 57.654 57.654 57.294 0.360 RESID 957 (D): CB 40.531 40.531 40.486 0.045 RESID 957 (D): H 8.169 8.169 8.003 0.166 RESID 958 (E): N 121.150 121.150 120.391 0.759 RESID 958 (E): HA 4.060 4.060 4.209 -0.149 RESID 958 (E): CA 61.110 61.110 59.075 2.035 RESID 958 (E): CB 30.830 30.830 29.719 1.111 RESID 958 (E): H 7.782 7.782 7.669 0.113 RESID 959 (W): N 120.489 120.489 122.134 -1.645 RESID 959 (W): HA 3.369 3.369 3.440 -0.071 RESID 959 (W): C 176.651 176.651 177.742 -1.091 RESID 959 (W): CA 58.791 58.791 61.134 -2.343 RESID 959 (W): CB 27.770 27.770 28.901 -1.131 RESID 959 (W): H 8.089 8.089 8.374 -0.285 RESID 960 (Q): N 113.509 113.509 116.129 -2.620 RESID 960 (Q): HA 3.120 3.120 3.242 -0.122 RESID 960 (Q): C 179.089 179.089 178.446 0.643 RESID 960 (Q): CA 58.331 58.331 58.477 -0.146 RESID 960 (Q): CB 28.470 28.470 27.411 1.059 RESID 960 (Q): H 7.946 7.946 7.817 0.129 RESID 961 (D): N 120.534 120.534 120.748 -0.214 RESID 961 (D): HA 4.520 4.520 4.373 0.147 RESID 961 (D): C 177.660 177.660 178.570 -0.910 RESID 961 (D): CA 57.459 57.459 56.957 0.502 RESID 961 (D): CB 40.370 40.370 40.776 -0.406 RESID 961 (D): H 8.253 8.253 7.827 0.426 RESID 962 (I): N 124.280 124.280 120.831 3.449 RESID 962 (I): HA 3.070 3.070 3.312 -0.242 RESID 962 (I): C 177.301 177.301 177.288 0.013 RESID 962 (I): CA 66.100 66.100 63.163 2.937 RESID 962 (I): CB 36.770 36.770 37.976 -1.206 RESID 962 (I): H 8.600 8.600 7.595 1.005 RESID 963 (I): N 121.368 121.368 121.153 0.215 RESID 963 (I): HA 3.860 3.860 3.656 0.204 RESID 963 (I): C 179.751 179.751 177.900 1.851 RESID 963 (I): CA 65.109 65.109 65.279 -0.171 RESID 963 (I): CB 38.490 38.490 37.428 1.062 RESID 963 (I): H 7.377 7.377 7.476 -0.099 RESID 964 (R): N 119.627 119.627 119.075 0.552 RESID 964 (R): HA 4.070 4.070 3.904 0.166 RESID 964 (R): C 179.065 179.065 178.844 0.221 RESID 964 (R): CA 59.154 59.154 58.667 0.487 RESID 964 (R): CB 30.800 30.800 29.472 1.328 RESID 964 (R): H 7.209 7.209 7.629 -0.420 RESID 965 (D): N 119.847 119.847 120.319 -0.472 RESID 965 (D): HA 4.620 4.620 4.288 0.332 RESID 965 (D): C 178.787 178.787 177.702 1.085 RESID 965 (D): CA 57.417 57.417 56.758 0.659 RESID 965 (D): CB 40.615 40.615 39.968 0.647 RESID 965 (D): H 9.098 9.098 7.622 1.476 RESID 966 (W): N 118.678 118.678 117.257 1.421 RESID 966 (W): HA 4.740 4.740 4.533 0.207 RESID 966 (W): C 176.094 176.094 175.594 0.500 RESID 966 (W): CA 56.843 56.843 57.095 -0.252 RESID 966 (W): CB 28.600 28.600 29.357 -0.757 RESID 966 (W): H 9.253 9.253 7.577 1.676 RESID 967 (R): N 116.998 116.998 113.229 3.769 RESID 967 (R): HA 4.030 4.030 3.893 0.137 RESID 967 (R): C 174.965 174.965 174.996 -0.031 RESID 967 (R): CA 57.006 57.006 57.550 -0.544 RESID 967 (R): CB 26.966 26.966 28.008 -1.042 RESID 967 (R): H 7.762 7.762 7.545 0.217 RESID 968 (K): N 117.708 117.708 116.483 1.225 RESID 968 (K): HA 4.640 4.640 4.506 0.134 RESID 968 (K): C 174.258 174.258 173.864 0.394 RESID 968 (K): CA 55.239 55.239 54.872 0.367 RESID 968 (K): CB 36.114 36.114 35.045 1.069 RESID 968 (K): H 7.462 7.462 7.464 -0.002 RESID 969 (E): N 123.352 123.352 121.701 1.651 RESID 969 (E): HA 4.167 4.167 4.275 -0.108 RESID 969 (E): C 175.962 175.962 175.725 0.237 RESID 969 (E): CA 57.146 57.146 56.808 0.338 RESID 969 (E): CB 29.500 29.500 30.021 -0.521 RESID 969 (E): H 8.559 8.559 8.432 0.127 RESID 970 (M): N 121.247 121.247 121.648 -0.401 RESID 970 (M): HA 4.920 4.920 5.076 -0.156 RESID 970 (M): C 176.884 176.884 174.891 1.993 RESID 970 (M): CA 55.546 55.546 54.052 1.494 RESID 970 (M): CB 36.772 36.772 35.440 1.332 RESID 970 (M): H 7.314 7.314 8.170 -0.856 RESID 971 (T): N 118.284 118.284 109.838 8.446 RESID 971 (T): HA 4.740 4.740 4.918 -0.178 RESID 971 (T): C 175.112 175.112 175.025 0.087 RESID 971 (T): CA 61.582 61.582 60.658 0.924 RESID 971 (T): CB 71.203 71.203 71.088 0.115 RESID 971 (T): H 9.129 9.129 7.984 1.145 RESID 972 (V): N 121.240 121.240 122.840 -1.600 RESID 972 (V): HA 2.730 2.730 3.268 -0.538 RESID 972 (V): C 177.014 177.014 178.085 -1.071 RESID 972 (V): CA 67.110 67.110 65.016 2.094 RESID 972 (V): CB 31.300 31.300 31.094 0.206 RESID 972 (V): H 8.745 8.745 8.358 0.387 RESID 973 (Q): N 117.672 117.672 117.994 -0.322 RESID 973 (Q): HA 3.830 3.830 3.776 0.054 RESID 973 (Q): C 178.206 178.206 178.424 -0.218 RESID 973 (Q): CA 59.480 59.480 59.783 -0.303 RESID 973 (Q): CB 28.920 28.920 28.156 0.764 RESID 973 (Q): H 8.179 8.179 8.675 -0.496 RESID 974 (Q): N 118.023 118.023 118.538 -0.515 RESID 974 (Q): HA 4.090 4.090 4.017 0.073 RESID 974 (Q): C 179.457 179.457 178.384 1.073 RESID 974 (Q): CA 59.123 59.123 58.682 0.441 RESID 974 (Q): CB 29.150 29.150 28.105 1.045 RESID 974 (Q): H 7.797 7.797 7.746 0.051 RESID 975 (F): N 121.801 121.801 121.621 0.180 RESID 975 (F): HA 4.350 4.350 4.170 0.180 RESID 975 (F): C 175.313 175.313 177.153 -1.840 RESID 975 (F): CA 60.973 60.973 61.173 -0.200 RESID 975 (F): CB 39.715 39.715 39.113 0.602 RESID 975 (F): H 8.290 8.290 7.656 0.634 RESID 976 (L): N 119.703 119.703 120.961 -1.258 RESID 976 (L): HA 3.524 3.524 3.611 -0.087 RESID 976 (L): C 180.091 180.091 177.875 2.216 RESID 976 (L): CA 58.014 58.014 58.229 -0.215 RESID 976 (L): CB 41.427 41.427 41.303 0.124 RESID 976 (L): H 8.538 8.538 8.882 -0.344 RESID 977 (D): N 119.392 119.392 119.242 0.150 RESID 977 (D): HA 4.310 4.310 4.293 0.017 RESID 977 (D): C 178.035 178.035 178.665 -0.630 RESID 977 (D): CA 57.444 57.444 57.132 0.312 RESID 977 (D): CB 41.102 41.102 40.758 0.344 RESID 977 (D): H 8.274 8.274 8.422 -0.148 RESID 978 (L): N 122.575 122.575 120.854 1.721 RESID 978 (L): HA 3.950 3.950 3.942 0.008 RESID 978 (L): C 176.975 176.975 177.733 -0.758 RESID 978 (L): CA 58.390 58.390 57.546 0.844 RESID 978 (L): CB 42.100 42.100 41.645 0.455 RESID 978 (L): H 7.648 7.648 7.820 -0.172 RESID 979 (K): N 118.441 118.441 118.496 -0.055 RESID 979 (K): HA 3.180 3.180 3.569 -0.389 RESID 979 (K): C 177.972 177.972 178.544 -0.572 RESID 979 (K): CA 60.160 60.160 59.394 0.766 RESID 979 (K): CB 32.600 32.600 31.523 1.077 RESID 979 (K): H 7.958 7.958 8.077 -0.119 RESID 980 (E): N 117.008 117.008 120.529 -3.521 RESID 980 (E): HA 3.960 3.960 3.981 -0.021 RESID 980 (E): C 180.050 180.050 179.135 0.915 RESID 980 (E): CA 59.658 59.658 59.269 0.389 RESID 980 (E): CB 29.684 29.684 29.245 0.439 RESID 980 (E): H 7.994 7.994 8.206 -0.212 RESID 981 (R): N 119.530 119.530 119.074 0.456 RESID 981 (R): HA 4.180 4.180 4.005 0.175 RESID 981 (R): C 179.556 179.556 178.731 0.825 RESID 981 (R): CA 56.930 56.930 59.127 -2.197 RESID 981 (R): CB 29.750 29.750 30.187 -0.437 RESID 981 (R): H 8.159 8.159 7.958 0.201 RESID 982 (A): N 126.163 126.163 122.798 3.365 RESID 982 (A): HA 4.250 4.250 4.196 0.054 RESID 982 (A): C 182.415 182.415 180.343 2.072 RESID 982 (A): CA 56.417 56.417 54.852 1.565 RESID 982 (A): CB 19.610 19.610 18.702 0.908 RESID 982 (A): H 8.947 8.947 8.189 0.758 RESID 983 (L): N 119.414 119.414 119.169 0.245 RESID 983 (L): HA 4.430 4.430 4.200 0.230 RESID 983 (L): C 178.652 178.652 179.025 -0.373 RESID 983 (L): CA 57.576 57.576 57.360 0.216 RESID 983 (L): CB 41.370 41.370 41.825 -0.456 RESID 983 (L): H 8.638 8.638 8.731 -0.093 RESID 984 (S): N 113.275 113.275 113.975 -0.700 RESID 984 (S): HA 4.690 4.690 4.458 0.232 RESID 984 (S): C 174.726 174.726 175.081 -0.355 RESID 984 (S): CA 59.300 59.300 58.387 0.913 RESID 984 (S): CB 64.400 64.400 63.504 0.896 RESID 984 (S): H 7.736 7.736 7.862 -0.126 RESID 985 (G): N 108.346 108.346 108.044 0.302 RESID 985 (G): C 174.740 174.740 173.810 0.930 RESID 985 (G): CA 45.763 45.763 44.982 0.781 RESID 985 (G): H 7.880 7.880 7.543 0.337 RESID 986 (A): N 123.024 123.024 122.789 0.235 RESID 986 (A): HA 4.390 4.390 4.393 -0.003 RESID 986 (A): C 177.887 177.887 177.442 0.445 RESID 986 (A): CA 53.814 53.814 52.078 1.736 RESID 986 (A): CB 20.400 20.400 19.875 0.525 RESID 986 (A): H 7.790 7.790 8.019 -0.229 RESID 987 (S): N 111.887 111.887 115.239 -3.352 RESID 987 (S): HA 4.730 4.730 4.465 0.265 RESID 987 (S): C 174.429 174.429 174.200 0.229 RESID 987 (S): CA 57.629 57.629 58.093 -0.463 RESID 987 (S): CB 64.309 64.309 63.677 0.632 RESID 987 (S): H 8.810 8.810 8.594 0.216 RESID 988 (D): N 120.053 120.053 125.276 -5.223 RESID 988 (D): HA 4.935 4.935 4.613 0.322 RESID 988 (D): C 173.389 173.389 176.113 -2.724 RESID 988 (D): CA 53.413 53.413 55.043 -1.630 RESID 988 (D): CB 40.160 40.160 41.160 -1.000 RESID 988 (D): H 7.933 7.933 8.066 -0.133 RESID 989 (P): HA 4.320 4.320 4.207 0.113 RESID 989 (P): C 179.464 179.464 178.116 1.348 RESID 989 (P): CA 66.756 66.756 66.045 0.711 RESID 989 (P): CB 32.642 32.642 31.905 0.737 RESID 990 (D): N 118.727 118.727 118.357 0.370 RESID 990 (D): HA 4.587 4.587 4.682 -0.095 RESID 990 (D): C 178.185 178.185 179.134 -0.949 RESID 990 (D): CA 58.127 58.127 57.045 1.082 RESID 990 (D): CB 40.190 40.190 40.135 0.055 RESID 990 (D): H 8.418 8.418 8.765 -0.347 RESID 991 (S): N 121.204 121.204 116.128 5.076 RESID 991 (S): HA 4.278 4.278 4.293 -0.015 RESID 991 (S): CA 64.100 64.100 62.265 1.835 RESID 991 (S): CB 62.832 62.832 63.282 -0.450 RESID 991 (S): H 8.093 8.093 8.136 -0.043 RESID 992 (Q): N 119.137 119.137 119.999 -0.862 RESID 992 (Q): HA 4.284 4.284 4.110 0.174 RESID 992 (Q): C 179.621 179.621 178.500 1.121 RESID 992 (Q): CA 59.670 59.670 58.885 0.785 RESID 992 (Q): CB 28.730 28.730 28.258 0.472 RESID 992 (Q): H 8.131 8.131 8.445 -0.314 RESID 993 (R): N 122.037 122.037 120.500 1.537 RESID 993 (R): HA 4.174 4.174 4.075 0.099 RESID 993 (R): C 179.465 179.465 178.822 0.643 RESID 993 (R): CA 59.892 59.892 59.529 0.363 RESID 993 (R): CB 30.292 30.292 30.236 0.056 RESID 993 (R): H 8.345 8.345 8.112 0.233 RESID 994 (Y): N 122.855 122.855 121.417 1.438 RESID 994 (Y): HA 4.600 4.600 4.303 0.297 RESID 994 (Y): C 176.468 176.468 177.591 -1.123 RESID 994 (Y): CA 63.678 63.678 61.905 1.773 RESID 994 (Y): CB 39.300 39.300 38.486 0.814 RESID 994 (Y): H 9.285 9.285 8.543 0.742 RESID 995 (N): N 117.831 117.831 117.782 0.049 RESID 995 (N): HA 4.549 4.549 4.267 0.282 RESID 995 (N): C 178.763 178.763 177.826 0.937 RESID 995 (N): CA 56.942 56.942 56.076 0.866 RESID 995 (N): CB 38.440 38.440 37.798 0.642 RESID 995 (N): H 8.678 8.678 8.433 0.245 RESID 996 (A): N 122.157 122.157 123.082 -0.925 RESID 996 (A): HA 4.370 4.370 4.084 0.286 RESID 996 (A): C 179.848 179.848 179.252 0.596 RESID 996 (A): CA 55.317 55.317 54.970 0.347 RESID 996 (A): CB 18.690 18.690 18.227 0.463 RESID 996 (A): H 7.984 7.984 8.019 -0.035 RESID 997 (W): N 123.610 123.610 121.010 2.600 RESID 997 (W): HA 4.381 4.381 4.133 0.248 RESID 997 (W): C 178.383 178.383 177.852 0.531 RESID 997 (W): CA 62.182 62.182 61.605 0.577 RESID 997 (W): CB 29.300 29.300 29.087 0.213 RESID 997 (W): H 8.760 8.760 8.223 0.537 RESID 998 (L): N 120.247 120.247 118.452 1.795 RESID 998 (L): HA 3.570 3.570 3.189 0.381 RESID 998 (L): C 180.003 180.003 178.745 1.258 RESID 998 (L): CA 57.923 57.923 57.793 0.130 RESID 998 (L): CB 42.600 42.600 41.264 1.336 RESID 998 (L): H 9.030 9.030 7.873 1.157 RESID 999 (E): N 118.449 118.449 120.000 -1.551 RESID 999 (E): HA 4.066 4.066 3.951 0.115 RESID 999 (E): C 178.785 178.785 178.944 -0.159 RESID 999 (E): CA 59.473 59.473 59.175 0.298 RESID 999 (E): CB 29.860 29.860 29.238 0.622 RESID 999 (E): H 7.574 7.574 7.620 -0.046 N HA C CA CB H RESID 947 (M): -3.004 -0.005 0.333 0.795 1.632 -0.039 RESID 948 (A): -1.646 -0.006 -1.361 -1.614 0.972 0.035 RESID 949 (I): 4.140 0.257 -0.737 -0.158 1.696 0.277 RESID 950 (A): 7.484 0.465 -0.160 -0.892 2.754 0.317 RESID 951 (L): 1.017 0.301 0.665 -0.468 1.570 0.461 RESID 952 (R): 0.748 0.077 0.378 0.673 1.539 1.028 RESID 953 (D): 1.900 0.119 -0.650 0.526 0.359 0.168 RESID 954 (D): -3.172 0.115 0.382 0.215 -0.659 0.191 RESID 955 (E): 1.012 0.353 -1.536 0.180 2.525 -0.807 RESID 956 (Y): -0.497 0.083 -0.382 1.055 -0.195 -0.371 RESID 957 (D): -0.472 0.025 -0.848 0.360 0.045 0.166 RESID 958 (E): 0.759 -0.149 ----- 2.035 1.111 0.113 RESID 959 (W): -1.645 -0.071 -1.091 -2.343 -1.131 -0.285 RESID 960 (Q): -2.620 -0.122 0.643 -0.146 1.059 0.129 RESID 961 (D): -0.214 0.147 -0.910 0.502 -0.406 0.426 RESID 962 (I): 3.449 -0.242 0.013 2.937 -1.206 1.005 RESID 963 (I): 0.215 0.204 1.851 -0.171 1.062 -0.099 RESID 964 (R): 0.552 0.166 0.221 0.487 1.328 -0.420 RESID 965 (D): -0.472 0.332 1.085 0.659 0.647 1.476 RESID 966 (W): 1.421 0.207 0.500 -0.252 -0.757 1.676 RESID 967 (R): 3.769 0.137 -0.031 -0.544 -1.042 0.217 RESID 968 (K): 1.225 0.134 0.394 0.367 1.069 -0.002 RESID 969 (E): 1.651 -0.108 0.237 0.338 -0.521 0.127 RESID 970 (M): -0.401 -0.156 1.993 1.494 1.332 -0.856 RESID 971 (T): 8.446 -0.178 0.087 0.924 0.115 1.145 RESID 972 (V): -1.600 -0.538 -1.071 2.094 0.206 0.387 RESID 973 (Q): -0.322 0.054 -0.218 -0.303 0.764 -0.496 RESID 974 (Q): -0.515 0.073 1.073 0.441 1.045 0.051 RESID 975 (F): 0.180 0.180 -1.840 -0.200 0.602 0.634 RESID 976 (L): -1.258 -0.087 2.216 -0.215 0.124 -0.344 RESID 977 (D): 0.150 0.017 -0.630 0.312 0.344 -0.148 RESID 978 (L): 1.721 0.008 -0.758 0.844 0.455 -0.172 RESID 979 (K): -0.055 -0.389 -0.572 0.766 1.077 -0.119 RESID 980 (E): -3.521 -0.021 0.915 0.389 0.439 -0.212 RESID 981 (R): 0.456 0.175 0.825 -2.197 -0.437 0.201 RESID 982 (A): 3.365 0.054 2.072 1.565 0.908 0.758 RESID 983 (L): 0.245 0.230 -0.373 0.216 -0.456 -0.093 RESID 984 (S): -0.700 0.232 -0.355 0.913 0.896 -0.126 RESID 985 (G): 0.302 ----- 0.930 0.781 ----- 0.337 RESID 986 (A): 0.235 -0.003 0.445 1.736 0.525 -0.229 RESID 987 (S): -3.352 0.265 0.229 -0.463 0.632 0.216 RESID 988 (D): -5.223 0.322 -2.724 -1.630 -1.000 -0.133 RESID 989 (P): ----- 0.113 1.348 0.711 0.737 ----- RESID 990 (D): 0.370 -0.095 -0.949 1.082 0.055 -0.347 RESID 991 (S): 5.076 -0.015 ----- 1.835 -0.450 -0.043 RESID 992 (Q): -0.862 0.174 1.121 0.785 0.472 -0.314 RESID 993 (R): 1.537 0.099 0.643 0.363 0.056 0.233 RESID 994 (Y): 1.438 0.297 -1.123 1.773 0.814 0.742 RESID 995 (N): 0.049 0.282 0.937 0.866 0.642 0.245 RESID 996 (A): -0.925 0.286 0.596 0.347 0.463 -0.035 RESID 997 (W): 2.600 0.248 0.531 0.577 0.213 0.537 RESID 998 (L): 1.795 0.381 1.258 0.130 1.336 1.157 RESID 999 (E): -1.551 0.115 -0.159 0.298 0.622 -0.046 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 58 Average Difference: -0.316 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 61 Average Difference: -0.101 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 58 Average Difference: -0.116 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 60 Average Difference: -0.431 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 0.972 ppm Count: 59 Average Difference: -0.492 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 59 Average Difference: -0.144 +/- 0.513 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.522 -0.122 RESID 946 (A): C 177.730 177.730 175.768 1.962 RESID 946 (A): CA 52.945 52.945 51.793 1.152 RESID 946 (A): CB 19.770 19.770 19.979 -0.209 RESID 946 (A): H 8.480 8.480 7.999 0.481 RESID 947 (M): N 119.619 119.619 124.044 -4.425 RESID 947 (M): HA 4.520 4.520 4.676 -0.156 RESID 947 (M): C 175.878 175.878 175.431 0.447 RESID 947 (M): CA 55.676 55.676 54.259 1.417 RESID 947 (M): CB 33.450 33.450 30.808 2.642 RESID 947 (M): H 8.468 8.468 8.570 -0.102 RESID 948 (A): N 125.737 125.737 127.262 -1.525 RESID 948 (A): HA 4.167 4.167 4.529 -0.362 RESID 948 (A): C 177.203 177.203 177.256 -0.053 RESID 948 (A): CA 52.810 52.810 52.907 -0.097 RESID 948 (A): CB 19.522 19.522 19.853 -0.331 RESID 948 (A): H 8.432 8.432 8.341 0.091 RESID 949 (I): N 119.982 119.982 117.114 2.868 RESID 949 (I): HA 4.200 4.200 4.378 -0.178 RESID 949 (I): C 175.237 175.237 176.010 -0.773 RESID 949 (I): CA 61.400 61.400 60.174 1.226 RESID 949 (I): CB 39.460 39.460 40.361 -0.901 RESID 949 (I): H 8.049 8.049 7.845 0.204 RESID 950 (A): N 127.463 127.463 124.322 3.141 RESID 950 (A): HA 4.510 4.510 4.166 0.344 RESID 950 (A): C 176.693 176.693 177.338 -0.645 RESID 950 (A): CA 52.091 52.091 53.344 -1.253 RESID 950 (A): CB 20.060 20.060 18.858 1.202 RESID 950 (A): H 8.286 8.286 8.267 0.019 RESID 951 (L): N 120.899 120.899 120.238 0.661 RESID 951 (L): HA 4.600 4.600 4.334 0.266 RESID 951 (L): C 177.680 177.680 176.718 0.962 RESID 951 (L): CA 54.601 54.601 54.687 -0.086 RESID 951 (L): CB 44.200 44.200 42.504 1.696 RESID 951 (L): H 8.098 8.098 7.596 0.502 RESID 952 (R): N 122.793 122.793 122.051 0.742 RESID 952 (R): HA 4.557 4.557 4.285 0.272 RESID 952 (R): C 177.543 177.543 177.264 0.279 RESID 952 (R): CA 56.276 56.276 55.985 0.291 RESID 952 (R): CB 32.830 32.830 31.187 1.643 RESID 952 (R): H 9.312 9.312 8.461 0.851 RESID 953 (D): N 122.129 122.129 120.520 1.609 RESID 953 (D): HA 4.490 4.490 4.367 0.123 RESID 953 (D): C 177.472 177.472 178.197 -0.725 RESID 953 (D): CA 58.086 58.086 57.605 0.481 RESID 953 (D): CB 40.480 40.480 40.146 0.334 RESID 953 (D): H 8.959 8.959 8.819 0.140 RESID 954 (D): N 116.531 116.531 119.644 -3.113 RESID 954 (D): HA 4.630 4.630 4.502 0.128 RESID 954 (D): C 178.707 178.707 178.303 0.404 RESID 954 (D): CA 56.901 56.901 56.659 0.242 RESID 954 (D): CB 40.100 40.100 40.748 -0.648 RESID 954 (D): H 8.776 8.776 8.591 0.185 RESID 955 (E): N 121.514 121.514 120.683 0.831 RESID 955 (E): HA 4.550 4.550 4.195 0.355 RESID 955 (E): C 177.302 177.302 178.867 -1.565 RESID 955 (E): CA 59.319 59.319 59.214 0.105 RESID 955 (E): CB 31.840 31.840 29.409 2.431 RESID 955 (E): H 7.692 7.692 8.449 -0.757 RESID 956 (Y): N 120.780 120.780 121.096 -0.316 RESID 956 (Y): HA 4.290 4.290 4.240 0.050 RESID 956 (Y): C 177.098 177.098 177.554 -0.456 RESID 956 (Y): CA 62.950 62.950 61.947 1.003 RESID 956 (Y): CB 38.412 38.412 38.651 -0.239 RESID 956 (Y): H 8.425 8.425 8.829 -0.404 RESID 957 (D): N 118.102 118.102 118.461 -0.359 RESID 957 (D): HA 4.370 4.370 4.376 -0.006 RESID 957 (D): C 177.919 177.919 178.505 -0.586 RESID 957 (D): CA 57.654 57.654 56.949 0.705 RESID 957 (D): CB 40.531 40.531 40.478 0.053 RESID 957 (D): H 8.169 8.169 7.967 0.202 RESID 958 (E): N 121.150 121.150 120.497 0.653 RESID 958 (E): HA 4.060 4.060 4.209 -0.149 RESID 958 (E): CA 61.110 61.110 59.222 1.888 RESID 958 (E): CB 30.830 30.830 29.686 1.144 RESID 958 (E): H 7.782 7.782 7.730 0.052 RESID 959 (W): N 120.489 120.489 122.217 -1.728 RESID 959 (W): HA 3.369 3.369 3.691 -0.322 RESID 959 (W): C 176.651 176.651 177.742 -1.091 RESID 959 (W): CA 58.791 58.791 61.163 -2.372 RESID 959 (W): CB 27.770 27.770 29.117 -1.347 RESID 959 (W): H 8.089 8.089 8.226 -0.137 RESID 960 (Q): N 113.509 113.509 116.375 -2.866 RESID 960 (Q): HA 3.120 3.120 3.294 -0.174 RESID 960 (Q): C 179.089 179.089 178.523 0.566 RESID 960 (Q): CA 58.331 58.331 58.588 -0.257 RESID 960 (Q): CB 28.470 28.470 27.624 0.846 RESID 960 (Q): H 7.946 7.946 7.790 0.156 RESID 961 (D): N 120.534 120.534 120.833 -0.299 RESID 961 (D): HA 4.520 4.520 4.334 0.186 RESID 961 (D): C 177.660 177.660 178.609 -0.949 RESID 961 (D): CA 57.459 57.459 57.187 0.272 RESID 961 (D): CB 40.370 40.370 40.468 -0.098 RESID 961 (D): H 8.253 8.253 8.237 0.016 RESID 962 (I): N 124.280 124.280 121.164 3.116 RESID 962 (I): HA 3.070 3.070 2.993 0.077 RESID 962 (I): C 177.301 177.301 177.157 0.144 RESID 962 (I): CA 66.100 66.100 63.773 2.327 RESID 962 (I): CB 36.770 36.770 37.638 -0.868 RESID 962 (I): H 8.600 8.600 7.558 1.042 RESID 963 (I): N 121.368 121.368 119.840 1.528 RESID 963 (I): HA 3.860 3.860 3.519 0.341 RESID 963 (I): C 179.751 179.751 177.430 2.321 RESID 963 (I): CA 65.109 65.109 65.388 -0.279 RESID 963 (I): CB 38.490 38.490 37.218 1.272 RESID 963 (I): H 7.377 7.377 7.270 0.107 RESID 964 (R): N 119.627 119.627 119.761 -0.134 RESID 964 (R): HA 4.070 4.070 3.760 0.310 RESID 964 (R): C 179.065 179.065 178.146 0.919 RESID 964 (R): CA 59.154 59.154 59.764 -0.610 RESID 964 (R): CB 30.800 30.800 29.864 0.935 RESID 964 (R): H 7.209 7.209 7.618 -0.409 RESID 965 (D): N 119.847 119.847 119.079 0.768 RESID 965 (D): HA 4.620 4.620 4.221 0.399 RESID 965 (D): C 178.787 178.787 177.832 0.955 RESID 965 (D): CA 57.417 57.417 56.746 0.671 RESID 965 (D): CB 40.615 40.615 39.950 0.665 RESID 965 (D): H 9.098 9.098 7.572 1.526 RESID 966 (W): N 118.678 118.678 116.448 2.230 RESID 966 (W): HA 4.740 4.740 4.512 0.228 RESID 966 (W): C 176.094 176.094 175.583 0.511 RESID 966 (W): CA 56.843 56.843 56.282 0.561 RESID 966 (W): CB 28.600 28.600 29.859 -1.259 RESID 966 (W): H 9.253 9.253 7.279 1.974 RESID 967 (R): N 116.998 116.998 118.203 -1.205 RESID 967 (R): HA 4.030 4.030 3.966 0.064 RESID 967 (R): C 174.965 174.965 175.179 -0.214 RESID 967 (R): CA 57.006 57.006 57.296 -0.290 RESID 967 (R): CB 26.966 26.966 27.732 -0.766 RESID 967 (R): H 7.762 7.762 7.676 0.086 RESID 968 (K): N 117.708 117.708 116.761 0.947 RESID 968 (K): HA 4.640 4.640 4.538 0.102 RESID 968 (K): C 174.258 174.258 174.214 0.044 RESID 968 (K): CA 55.239 55.239 55.293 -0.054 RESID 968 (K): CB 36.114 36.114 34.000 2.114 RESID 968 (K): H 7.462 7.462 7.818 -0.356 RESID 969 (E): N 123.352 123.352 119.839 3.513 RESID 969 (E): HA 4.167 4.167 4.491 -0.324 RESID 969 (E): C 175.962 175.962 174.925 1.037 RESID 969 (E): CA 57.146 57.146 55.858 1.288 RESID 969 (E): CB 29.500 29.500 32.086 -2.586 RESID 969 (E): H 8.559 8.559 8.302 0.257 RESID 970 (M): N 121.247 121.247 119.995 1.252 RESID 970 (M): HA 4.920 4.920 5.130 -0.210 RESID 970 (M): C 176.884 176.884 174.366 2.518 RESID 970 (M): CA 55.546 55.546 54.805 0.741 RESID 970 (M): CB 36.772 36.772 36.111 0.661 RESID 970 (M): H 7.314 7.314 8.388 -1.074 RESID 971 (T): N 118.284 118.284 110.375 7.909 RESID 971 (T): HA 4.740 4.740 4.898 -0.158 RESID 971 (T): C 175.112 175.112 174.792 0.320 RESID 971 (T): CA 61.582 61.582 60.540 1.042 RESID 971 (T): CB 71.203 71.203 71.189 0.014 RESID 971 (T): H 9.129 9.129 8.071 1.058 RESID 972 (V): N 121.240 121.240 122.289 -1.049 RESID 972 (V): HA 2.730 2.730 3.160 -0.430 RESID 972 (V): C 177.014 177.014 177.738 -0.724 RESID 972 (V): CA 67.110 67.110 65.549 1.560 RESID 972 (V): CB 31.300 31.300 31.355 -0.055 RESID 972 (V): H 8.745 8.745 8.337 0.408 RESID 973 (Q): N 117.672 117.672 118.309 -0.637 RESID 973 (Q): HA 3.830 3.830 3.881 -0.051 RESID 973 (Q): C 178.206 178.206 178.232 -0.026 RESID 973 (Q): CA 59.480 59.480 59.464 0.016 RESID 973 (Q): CB 28.920 28.920 28.233 0.687 RESID 973 (Q): H 8.179 8.179 8.527 -0.348 RESID 974 (Q): N 118.023 118.023 118.695 -0.672 RESID 974 (Q): HA 4.090 4.090 4.009 0.081 RESID 974 (Q): C 179.457 179.457 178.491 0.966 RESID 974 (Q): CA 59.123 59.123 58.683 0.440 RESID 974 (Q): CB 29.150 29.150 28.162 0.988 RESID 974 (Q): H 7.797 7.797 7.660 0.137 RESID 975 (F): N 121.801 121.801 121.278 0.523 RESID 975 (F): HA 4.350 4.350 4.196 0.154 RESID 975 (F): C 175.313 175.313 177.128 -1.815 RESID 975 (F): CA 60.973 60.973 60.949 0.024 RESID 975 (F): CB 39.715 39.715 39.002 0.713 RESID 975 (F): H 8.290 8.290 7.736 0.554 RESID 976 (L): N 119.703 119.703 119.833 -0.130 RESID 976 (L): HA 3.524 3.524 3.545 -0.021 RESID 976 (L): C 180.091 180.091 178.607 1.484 RESID 976 (L): CA 58.014 58.014 58.485 -0.471 RESID 976 (L): CB 41.427 41.427 41.154 0.273 RESID 976 (L): H 8.538 8.538 8.431 0.107 RESID 977 (D): N 119.392 119.392 119.526 -0.134 RESID 977 (D): HA 4.310 4.310 4.337 -0.027 RESID 977 (D): C 178.035 178.035 178.552 -0.517 RESID 977 (D): CA 57.444 57.444 57.084 0.360 RESID 977 (D): CB 41.102 41.102 41.081 0.021 RESID 977 (D): H 8.274 8.274 8.116 0.158 RESID 978 (L): N 122.575 122.575 121.077 1.498 RESID 978 (L): HA 3.950 3.950 3.916 0.034 RESID 978 (L): C 176.975 176.975 178.015 -1.040 RESID 978 (L): CA 58.390 58.390 58.122 0.268 RESID 978 (L): CB 42.100 42.100 41.840 0.260 RESID 978 (L): H 7.648 7.648 7.938 -0.290 RESID 979 (K): N 118.441 118.441 118.079 0.362 RESID 979 (K): HA 3.180 3.180 3.717 -0.537 RESID 979 (K): C 177.972 177.972 178.272 -0.300 RESID 979 (K): CA 60.160 60.160 59.465 0.695 RESID 979 (K): CB 32.600 32.600 31.359 1.241 RESID 979 (K): H 7.958 7.958 8.087 -0.129 RESID 980 (E): N 117.008 117.008 120.749 -3.741 RESID 980 (E): HA 3.960 3.960 3.876 0.084 RESID 980 (E): C 180.050 180.050 179.112 0.938 RESID 980 (E): CA 59.658 59.658 59.672 -0.014 RESID 980 (E): CB 29.684 29.684 29.486 0.198 RESID 980 (E): H 7.994 7.994 8.088 -0.094 RESID 981 (R): N 119.530 119.530 118.991 0.539 RESID 981 (R): HA 4.180 4.180 3.976 0.204 RESID 981 (R): C 179.556 179.556 178.669 0.887 RESID 981 (R): CA 56.930 56.930 59.237 -2.307 RESID 981 (R): CB 29.750 29.750 30.210 -0.460 RESID 981 (R): H 8.159 8.159 8.014 0.145 RESID 982 (A): N 126.163 126.163 122.961 3.202 RESID 982 (A): HA 4.250 4.250 4.179 0.071 RESID 982 (A): C 182.415 182.415 180.298 2.117 RESID 982 (A): CA 56.417 56.417 54.999 1.417 RESID 982 (A): CB 19.610 19.610 18.751 0.859 RESID 982 (A): H 8.947 8.947 8.236 0.711 RESID 983 (L): N 119.414 119.414 118.961 0.453 RESID 983 (L): HA 4.430 4.430 4.212 0.218 RESID 983 (L): C 178.652 178.652 178.868 -0.216 RESID 983 (L): CA 57.576 57.576 56.986 0.590 RESID 983 (L): CB 41.370 41.370 41.654 -0.284 RESID 983 (L): H 8.638 8.638 8.880 -0.242 RESID 984 (S): N 113.275 113.275 113.721 -0.446 RESID 984 (S): HA 4.690 4.690 4.447 0.243 RESID 984 (S): C 174.726 174.726 174.717 0.009 RESID 984 (S): CA 59.300 59.300 59.054 0.246 RESID 984 (S): CB 64.400 64.400 63.617 0.783 RESID 984 (S): H 7.736 7.736 7.873 -0.137 RESID 985 (G): N 108.346 108.346 107.859 0.487 RESID 985 (G): C 174.740 174.740 174.188 0.552 RESID 985 (G): CA 45.763 45.763 44.851 0.912 RESID 985 (G): H 7.880 7.880 7.508 0.372 RESID 986 (A): N 123.024 123.024 122.622 0.402 RESID 986 (A): HA 4.390 4.390 4.303 0.087 RESID 986 (A): C 177.887 177.887 177.016 0.871 RESID 986 (A): CA 53.814 53.814 52.051 1.763 RESID 986 (A): CB 20.400 20.400 19.581 0.819 RESID 986 (A): H 7.790 7.790 7.808 -0.018 RESID 987 (S): N 111.887 111.887 113.856 -1.969 RESID 987 (S): HA 4.730 4.730 4.495 0.234 RESID 987 (S): C 174.429 174.429 174.082 0.347 RESID 987 (S): CA 57.629 57.629 58.228 -0.599 RESID 987 (S): CB 64.309 64.309 63.989 0.320 RESID 987 (S): H 8.810 8.810 8.554 0.256 RESID 988 (D): N 120.053 120.053 124.813 -4.760 RESID 988 (D): HA 4.935 4.935 4.660 0.275 RESID 988 (D): C 173.389 173.389 176.221 -2.832 RESID 988 (D): CA 53.413 53.413 53.666 -0.253 RESID 988 (D): CB 40.160 40.160 40.846 -0.686 RESID 988 (D): H 7.933 7.933 8.107 -0.174 RESID 989 (P): HA 4.320 4.320 4.247 0.073 RESID 989 (P): C 179.464 179.464 177.996 1.468 RESID 989 (P): CA 66.756 66.756 65.894 0.862 RESID 989 (P): CB 32.642 32.642 31.981 0.661 RESID 990 (D): N 118.727 118.727 117.469 1.258 RESID 990 (D): HA 4.587 4.587 4.540 0.047 RESID 990 (D): C 178.185 178.185 178.979 -0.794 RESID 990 (D): CA 58.127 58.127 57.176 0.951 RESID 990 (D): CB 40.190 40.190 39.763 0.427 RESID 990 (D): H 8.418 8.418 8.871 -0.453 RESID 991 (S): N 121.204 121.204 116.217 4.987 RESID 991 (S): HA 4.278 4.278 4.383 -0.105 RESID 991 (S): CA 64.100 64.100 61.758 2.342 RESID 991 (S): CB 62.832 62.832 63.047 -0.215 RESID 991 (S): H 8.093 8.093 7.663 0.430 RESID 992 (Q): N 119.137 119.137 120.191 -1.054 RESID 992 (Q): HA 4.284 4.284 4.080 0.204 RESID 992 (Q): C 179.621 179.621 178.485 1.136 RESID 992 (Q): CA 59.670 59.670 58.841 0.829 RESID 992 (Q): CB 28.730 28.730 28.258 0.472 RESID 992 (Q): H 8.131 8.131 8.100 0.031 RESID 993 (R): N 122.037 122.037 120.148 1.889 RESID 993 (R): HA 4.174 4.174 4.170 0.004 RESID 993 (R): C 179.465 179.465 178.712 0.753 RESID 993 (R): CA 59.892 59.892 59.177 0.715 RESID 993 (R): CB 30.292 30.292 30.035 0.257 RESID 993 (R): H 8.345 8.345 8.400 -0.055 RESID 994 (Y): N 122.855 122.855 121.794 1.061 RESID 994 (Y): HA 4.600 4.600 4.465 0.135 RESID 994 (Y): C 176.468 176.468 177.771 -1.303 RESID 994 (Y): CA 63.678 63.678 61.676 2.002 RESID 994 (Y): CB 39.300 39.300 38.372 0.928 RESID 994 (Y): H 9.285 9.285 8.451 0.834 RESID 995 (N): N 117.831 117.831 117.872 -0.041 RESID 995 (N): HA 4.549 4.549 4.157 0.393 RESID 995 (N): C 178.763 178.763 177.829 0.934 RESID 995 (N): CA 56.942 56.942 56.139 0.803 RESID 995 (N): CB 38.440 38.440 37.919 0.521 RESID 995 (N): H 8.678 8.678 8.350 0.328 RESID 996 (A): N 122.157 122.157 124.097 -1.940 RESID 996 (A): HA 4.370 4.370 4.152 0.218 RESID 996 (A): C 179.848 179.848 179.129 0.719 RESID 996 (A): CA 55.317 55.317 54.845 0.472 RESID 996 (A): CB 18.690 18.690 18.594 0.096 RESID 996 (A): H 7.984 7.984 8.424 -0.440 RESID 997 (W): N 123.610 123.610 121.496 2.114 RESID 997 (W): HA 4.381 4.381 4.219 0.162 RESID 997 (W): C 178.383 178.383 177.662 0.721 RESID 997 (W): CA 62.182 62.182 62.019 0.163 RESID 997 (W): CB 29.300 29.300 29.083 0.217 RESID 997 (W): H 8.760 8.760 8.325 0.435 RESID 998 (L): N 120.247 120.247 118.497 1.750 RESID 998 (L): HA 3.570 3.570 3.261 0.309 RESID 998 (L): C 180.003 180.003 178.566 1.437 RESID 998 (L): CA 57.923 57.923 57.990 -0.067 RESID 998 (L): CB 42.600 42.600 41.294 1.306 RESID 998 (L): H 9.030 9.030 7.978 1.052 RESID 999 (E): N 118.449 118.449 120.397 -1.948 RESID 999 (E): HA 4.066 4.066 3.909 0.157 RESID 999 (E): C 178.785 178.785 179.164 -0.379 RESID 999 (E): CA 59.473 59.473 59.672 -0.199 RESID 999 (E): CB 29.860 29.860 29.621 0.239 RESID 999 (E): H 7.574 7.574 7.725 -0.151 N HA C CA CB H RESID 947 (M): -4.425 -0.156 0.447 1.417 2.642 -0.102 RESID 948 (A): -1.525 -0.362 -0.053 -0.097 -0.331 0.091 RESID 949 (I): 2.868 -0.178 -0.773 1.226 -0.901 0.204 RESID 950 (A): 3.141 0.344 -0.645 -1.253 1.202 0.019 RESID 951 (L): 0.661 0.266 0.962 -0.086 1.696 0.502 RESID 952 (R): 0.742 0.272 0.279 0.291 1.643 0.851 RESID 953 (D): 1.609 0.123 -0.725 0.481 0.334 0.140 RESID 954 (D): -3.113 0.128 0.404 0.242 -0.648 0.185 RESID 955 (E): 0.831 0.355 -1.565 0.105 2.431 -0.757 RESID 956 (Y): -0.316 0.050 -0.456 1.003 -0.239 -0.404 RESID 957 (D): -0.359 -0.006 -0.586 0.705 0.053 0.202 RESID 958 (E): 0.653 -0.149 ----- 1.888 1.144 0.052 RESID 959 (W): -1.728 -0.322 -1.091 -2.372 -1.347 -0.137 RESID 960 (Q): -2.866 -0.174 0.566 -0.257 0.846 0.156 RESID 961 (D): -0.299 0.186 -0.949 0.272 -0.098 0.016 RESID 962 (I): 3.116 0.077 0.144 2.327 -0.868 1.042 RESID 963 (I): 1.528 0.341 2.321 -0.279 1.272 0.107 RESID 964 (R): -0.134 0.310 0.919 -0.610 0.935 -0.409 RESID 965 (D): 0.768 0.399 0.955 0.671 0.665 1.526 RESID 966 (W): 2.230 0.228 0.511 0.561 -1.259 1.974 RESID 967 (R): -1.205 0.064 -0.214 -0.290 -0.766 0.086 RESID 968 (K): 0.947 0.102 0.044 -0.054 2.114 -0.356 RESID 969 (E): 3.513 -0.324 1.037 1.288 -2.586 0.257 RESID 970 (M): 1.252 -0.210 2.518 0.741 0.661 -1.074 RESID 971 (T): 7.909 -0.158 0.320 1.042 0.014 1.058 RESID 972 (V): -1.049 -0.430 -0.724 1.560 -0.055 0.408 RESID 973 (Q): -0.637 -0.051 -0.026 0.016 0.687 -0.348 RESID 974 (Q): -0.672 0.081 0.966 0.440 0.988 0.137 RESID 975 (F): 0.523 0.154 -1.815 0.024 0.713 0.554 RESID 976 (L): -0.130 -0.021 1.484 -0.471 0.273 0.107 RESID 977 (D): -0.134 -0.027 -0.517 0.360 0.021 0.158 RESID 978 (L): 1.498 0.034 -1.040 0.268 0.260 -0.290 RESID 979 (K): 0.362 -0.537 -0.300 0.695 1.241 -0.129 RESID 980 (E): -3.741 0.084 0.938 -0.014 0.198 -0.094 RESID 981 (R): 0.539 0.204 0.887 -2.307 -0.460 0.145 RESID 982 (A): 3.202 0.071 2.117 1.417 0.859 0.711 RESID 983 (L): 0.453 0.218 -0.216 0.590 -0.284 -0.242 RESID 984 (S): -0.446 0.243 0.009 0.246 0.783 -0.137 RESID 985 (G): 0.487 ----- 0.552 0.912 ----- 0.372 RESID 986 (A): 0.402 0.087 0.871 1.763 0.819 -0.018 RESID 987 (S): -1.969 0.234 0.347 -0.599 0.320 0.256 RESID 988 (D): -4.760 0.275 -2.832 -0.253 -0.686 -0.174 RESID 989 (P): ----- 0.073 1.468 0.862 0.661 ----- RESID 990 (D): 1.258 0.047 -0.794 0.951 0.427 -0.453 RESID 991 (S): 4.987 -0.105 ----- 2.342 -0.215 0.430 RESID 992 (Q): -1.054 0.204 1.136 0.829 0.472 0.031 RESID 993 (R): 1.889 0.004 0.753 0.715 0.257 -0.055 RESID 994 (Y): 1.061 0.135 -1.303 2.002 0.928 0.834 RESID 995 (N): -0.041 0.393 0.934 0.803 0.521 0.328 RESID 996 (A): -1.940 0.218 0.719 0.472 0.096 -0.440 RESID 997 (W): 2.114 0.162 0.721 0.163 0.217 0.435 RESID 998 (L): 1.750 0.309 1.437 -0.067 1.306 1.052 RESID 999 (E): -1.948 0.157 -0.379 -0.199 0.239 -0.151 DATA CS_STAT_INFO N RMS: 2.182 ppm Count: 58 Average Difference: -0.310 +/- 2.179 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 61 Average Difference: -0.082 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 58 Average Difference: -0.208 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 60 Average Difference: -0.430 +/- 0.919 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 59 Average Difference: -0.371 +/- 0.902 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 59 Average Difference: -0.132 +/- 0.533 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.146 0.254 RESID 946 (A): C 177.730 177.730 178.333 -0.603 RESID 946 (A): CA 52.945 52.945 52.394 0.551 RESID 946 (A): CB 19.770 19.770 18.556 1.214 RESID 946 (A): H 8.480 8.480 8.018 0.462 RESID 947 (M): N 119.619 119.619 117.864 1.755 RESID 947 (M): HA 4.520 4.520 4.349 0.171 RESID 947 (M): C 175.878 175.878 177.311 -1.433 RESID 947 (M): CA 55.676 55.676 54.681 0.995 RESID 947 (M): CB 33.450 33.450 30.525 2.925 RESID 947 (M): H 8.468 8.468 8.486 -0.018 RESID 948 (A): N 125.737 125.737 123.143 2.594 RESID 948 (A): HA 4.167 4.167 4.214 -0.047 RESID 948 (A): C 177.203 177.203 178.101 -0.898 RESID 948 (A): CA 52.810 52.810 53.031 -0.221 RESID 948 (A): CB 19.522 19.522 18.552 0.970 RESID 948 (A): H 8.432 8.432 7.939 0.493 RESID 949 (I): N 119.982 119.982 115.861 4.121 RESID 949 (I): HA 4.200 4.200 4.062 0.138 RESID 949 (I): C 175.237 175.237 175.193 0.044 RESID 949 (I): CA 61.400 61.400 61.710 -0.310 RESID 949 (I): CB 39.460 39.460 38.288 1.171 RESID 949 (I): H 8.049 8.049 7.240 0.809 RESID 950 (A): N 127.463 127.463 128.144 -0.681 RESID 950 (A): HA 4.510 4.510 4.417 0.093 RESID 950 (A): C 176.693 176.693 176.725 -0.032 RESID 950 (A): CA 52.091 52.091 51.707 0.384 RESID 950 (A): CB 20.060 20.060 19.218 0.842 RESID 950 (A): H 8.286 8.286 8.282 0.004 RESID 951 (L): N 120.899 120.899 121.421 -0.522 RESID 951 (L): HA 4.600 4.600 4.404 0.196 RESID 951 (L): C 177.680 177.680 176.559 1.121 RESID 951 (L): CA 54.601 54.601 54.902 -0.301 RESID 951 (L): CB 44.200 44.200 42.948 1.252 RESID 951 (L): H 8.098 8.098 7.863 0.235 RESID 952 (R): N 122.793 122.793 120.983 1.810 RESID 952 (R): HA 4.557 4.557 4.497 0.060 RESID 952 (R): C 177.543 177.543 176.943 0.600 RESID 952 (R): CA 56.276 56.276 55.437 0.839 RESID 952 (R): CB 32.830 32.830 31.533 1.297 RESID 952 (R): H 9.312 9.312 8.209 1.103 RESID 953 (D): N 122.129 122.129 121.021 1.108 RESID 953 (D): HA 4.490 4.490 4.376 0.114 RESID 953 (D): C 177.472 177.472 177.659 -0.187 RESID 953 (D): CA 58.086 58.086 57.527 0.559 RESID 953 (D): CB 40.480 40.480 39.926 0.554 RESID 953 (D): H 8.959 8.959 8.794 0.165 RESID 954 (D): N 116.531 116.531 118.081 -1.550 RESID 954 (D): HA 4.630 4.630 4.470 0.160 RESID 954 (D): C 178.707 178.707 178.241 0.466 RESID 954 (D): CA 56.901 56.901 56.918 -0.017 RESID 954 (D): CB 40.100 40.100 39.988 0.112 RESID 954 (D): H 8.776 8.776 8.624 0.152 RESID 955 (E): N 121.514 121.514 121.513 0.001 RESID 955 (E): HA 4.550 4.550 4.192 0.358 RESID 955 (E): C 177.302 177.302 178.726 -1.424 RESID 955 (E): CA 59.319 59.319 58.974 0.345 RESID 955 (E): CB 31.840 31.840 29.249 2.591 RESID 955 (E): H 7.692 7.692 8.350 -0.658 RESID 956 (Y): N 120.780 120.780 121.283 -0.503 RESID 956 (Y): HA 4.290 4.290 4.251 0.039 RESID 956 (Y): C 177.098 177.098 177.630 -0.532 RESID 956 (Y): CA 62.950 62.950 62.016 0.934 RESID 956 (Y): CB 38.412 38.412 38.696 -0.284 RESID 956 (Y): H 8.425 8.425 8.914 -0.489 RESID 957 (D): N 118.102 118.102 118.935 -0.833 RESID 957 (D): HA 4.370 4.370 4.355 0.015 RESID 957 (D): C 177.919 177.919 178.294 -0.375 RESID 957 (D): CA 57.654 57.654 57.094 0.560 RESID 957 (D): CB 40.531 40.531 40.659 -0.128 RESID 957 (D): H 8.169 8.169 8.031 0.138 RESID 958 (E): N 121.150 121.150 121.149 0.001 RESID 958 (E): HA 4.060 4.060 4.174 -0.114 RESID 958 (E): CA 61.110 61.110 59.220 1.890 RESID 958 (E): CB 30.830 30.830 29.789 1.041 RESID 958 (E): H 7.782 7.782 7.885 -0.103 RESID 959 (W): N 120.489 120.489 122.003 -1.514 RESID 959 (W): HA 3.369 3.369 3.831 -0.462 RESID 959 (W): C 176.651 176.651 178.108 -1.457 RESID 959 (W): CA 58.791 58.791 61.129 -2.337 RESID 959 (W): CB 27.770 27.770 29.132 -1.362 RESID 959 (W): H 8.089 8.089 8.317 -0.228 RESID 960 (Q): N 113.509 113.509 116.930 -3.421 RESID 960 (Q): HA 3.120 3.120 3.271 -0.151 RESID 960 (Q): C 179.089 179.089 178.540 0.549 RESID 960 (Q): CA 58.331 58.331 58.630 -0.299 RESID 960 (Q): CB 28.470 28.470 27.582 0.888 RESID 960 (Q): H 7.946 7.946 8.015 -0.069 RESID 961 (D): N 120.534 120.534 120.818 -0.284 RESID 961 (D): HA 4.520 4.520 4.359 0.161 RESID 961 (D): C 177.660 177.660 178.732 -1.072 RESID 961 (D): CA 57.459 57.459 57.190 0.269 RESID 961 (D): CB 40.370 40.370 40.495 -0.124 RESID 961 (D): H 8.253 8.253 8.186 0.067 RESID 962 (I): N 124.280 124.280 120.629 3.651 RESID 962 (I): HA 3.070 3.070 2.872 0.198 RESID 962 (I): C 177.301 177.301 176.991 0.310 RESID 962 (I): CA 66.100 66.100 64.103 1.997 RESID 962 (I): CB 36.770 36.770 37.786 -1.016 RESID 962 (I): H 8.600 8.600 7.660 0.940 RESID 963 (I): N 121.368 121.368 120.096 1.272 RESID 963 (I): HA 3.860 3.860 3.569 0.291 RESID 963 (I): C 179.751 179.751 177.460 2.291 RESID 963 (I): CA 65.109 65.109 65.352 -0.243 RESID 963 (I): CB 38.490 38.490 37.374 1.116 RESID 963 (I): H 7.377 7.377 7.476 -0.099 RESID 964 (R): N 119.627 119.627 118.751 0.876 RESID 964 (R): HA 4.070 4.070 3.900 0.170 RESID 964 (R): C 179.065 179.065 178.798 0.267 RESID 964 (R): CA 59.154 59.154 58.736 0.418 RESID 964 (R): CB 30.800 30.800 29.587 1.212 RESID 964 (R): H 7.209 7.209 7.682 -0.473 RESID 965 (D): N 119.847 119.847 120.929 -1.082 RESID 965 (D): HA 4.620 4.620 4.191 0.429 RESID 965 (D): C 178.787 178.787 176.842 1.945 RESID 965 (D): CA 57.417 57.417 56.399 1.018 RESID 965 (D): CB 40.615 40.615 39.862 0.753 RESID 965 (D): H 9.098 9.098 7.619 1.479 RESID 966 (W): N 118.678 118.678 116.039 2.639 RESID 966 (W): HA 4.740 4.740 4.497 0.243 RESID 966 (W): C 176.094 176.094 176.024 0.070 RESID 966 (W): CA 56.843 56.843 56.814 0.029 RESID 966 (W): CB 28.600 28.600 29.605 -1.005 RESID 966 (W): H 9.253 9.253 7.040 2.213 RESID 967 (R): N 116.998 116.998 115.166 1.832 RESID 967 (R): HA 4.030 4.030 3.952 0.078 RESID 967 (R): C 174.965 174.965 175.693 -0.728 RESID 967 (R): CA 57.006 57.006 57.537 -0.531 RESID 967 (R): CB 26.966 26.966 27.457 -0.491 RESID 967 (R): H 7.762 7.762 7.854 -0.092 RESID 968 (K): N 117.708 117.708 117.966 -0.258 RESID 968 (K): HA 4.640 4.640 4.466 0.174 RESID 968 (K): C 174.258 174.258 174.528 -0.270 RESID 968 (K): CA 55.239 55.239 54.989 0.251 RESID 968 (K): CB 36.114 36.114 34.479 1.635 RESID 968 (K): H 7.462 7.462 7.518 -0.056 RESID 969 (E): N 123.352 123.352 119.103 4.249 RESID 969 (E): HA 4.167 4.167 4.453 -0.286 RESID 969 (E): C 175.962 175.962 174.961 1.001 RESID 969 (E): CA 57.146 57.146 55.722 1.424 RESID 969 (E): CB 29.500 29.500 30.797 -1.297 RESID 969 (E): H 8.559 8.559 8.273 0.286 RESID 970 (M): N 121.247 121.247 119.263 1.984 RESID 970 (M): HA 4.920 4.920 4.915 0.005 RESID 970 (M): C 176.884 176.884 175.478 1.406 RESID 970 (M): CA 55.546 55.546 53.725 1.821 RESID 970 (M): CB 36.772 36.772 35.802 0.970 RESID 970 (M): H 7.314 7.314 7.983 -0.669 RESID 971 (T): N 118.284 118.284 112.630 5.654 RESID 971 (T): HA 4.740 4.740 4.613 0.127 RESID 971 (T): C 175.112 175.112 175.485 -0.373 RESID 971 (T): CA 61.582 61.582 61.907 -0.325 RESID 971 (T): CB 71.203 71.203 69.699 1.504 RESID 971 (T): H 9.129 9.129 8.343 0.786 RESID 972 (V): N 121.240 121.240 121.661 -0.421 RESID 972 (V): HA 2.730 2.730 3.097 -0.367 RESID 972 (V): C 177.014 177.014 177.765 -0.751 RESID 972 (V): CA 67.110 67.110 65.646 1.464 RESID 972 (V): CB 31.300 31.300 31.074 0.226 RESID 972 (V): H 8.745 8.745 8.206 0.539 RESID 973 (Q): N 117.672 117.672 118.398 -0.726 RESID 973 (Q): HA 3.830 3.830 3.881 -0.051 RESID 973 (Q): C 178.206 178.206 178.248 -0.042 RESID 973 (Q): CA 59.480 59.480 59.366 0.114 RESID 973 (Q): CB 28.920 28.920 28.217 0.703 RESID 973 (Q): H 8.179 8.179 8.515 -0.336 RESID 974 (Q): N 118.023 118.023 118.693 -0.670 RESID 974 (Q): HA 4.090 4.090 4.000 0.090 RESID 974 (Q): C 179.457 179.457 178.428 1.029 RESID 974 (Q): CA 59.123 59.123 58.610 0.513 RESID 974 (Q): CB 29.150 29.150 28.129 1.021 RESID 974 (Q): H 7.797 7.797 7.565 0.232 RESID 975 (F): N 121.801 121.801 121.737 0.064 RESID 975 (F): HA 4.350 4.350 4.169 0.181 RESID 975 (F): C 175.313 175.313 177.027 -1.714 RESID 975 (F): CA 60.973 60.973 61.032 -0.059 RESID 975 (F): CB 39.715 39.715 38.986 0.729 RESID 975 (F): H 8.290 8.290 7.694 0.596 RESID 976 (L): N 119.703 119.703 119.025 0.678 RESID 976 (L): HA 3.524 3.524 3.508 0.016 RESID 976 (L): C 180.091 180.091 178.720 1.371 RESID 976 (L): CA 58.014 58.014 57.749 0.265 RESID 976 (L): CB 41.427 41.427 41.068 0.359 RESID 976 (L): H 8.538 8.538 8.361 0.177 RESID 977 (D): N 119.392 119.392 119.639 -0.247 RESID 977 (D): HA 4.310 4.310 4.360 -0.050 RESID 977 (D): C 178.035 178.035 178.443 -0.408 RESID 977 (D): CA 57.444 57.444 56.730 0.714 RESID 977 (D): CB 41.102 41.102 40.950 0.152 RESID 977 (D): H 8.274 8.274 8.066 0.208 RESID 978 (L): N 122.575 122.575 121.030 1.545 RESID 978 (L): HA 3.950 3.950 3.938 0.012 RESID 978 (L): C 176.975 176.975 177.595 -0.620 RESID 978 (L): CA 58.390 58.390 57.731 0.659 RESID 978 (L): CB 42.100 42.100 41.587 0.513 RESID 978 (L): H 7.648 7.648 7.880 -0.232 RESID 979 (K): N 118.441 118.441 118.509 -0.068 RESID 979 (K): HA 3.180 3.180 3.678 -0.498 RESID 979 (K): C 177.972 177.972 178.230 -0.258 RESID 979 (K): CA 60.160 60.160 59.571 0.589 RESID 979 (K): CB 32.600 32.600 31.403 1.197 RESID 979 (K): H 7.958 7.958 8.022 -0.064 RESID 980 (E): N 117.008 117.008 120.391 -3.383 RESID 980 (E): HA 3.960 3.960 3.946 0.014 RESID 980 (E): C 180.050 180.050 179.309 0.741 RESID 980 (E): CA 59.658 59.658 59.465 0.193 RESID 980 (E): CB 29.684 29.684 29.425 0.259 RESID 980 (E): H 7.994 7.994 7.959 0.035 RESID 981 (R): N 119.530 119.530 119.237 0.293 RESID 981 (R): HA 4.180 4.180 4.035 0.145 RESID 981 (R): C 179.556 179.556 178.719 0.837 RESID 981 (R): CA 56.930 56.930 59.237 -2.308 RESID 981 (R): CB 29.750 29.750 30.263 -0.513 RESID 981 (R): H 8.159 8.159 7.974 0.185 RESID 982 (A): N 126.163 126.163 122.860 3.303 RESID 982 (A): HA 4.250 4.250 4.220 0.030 RESID 982 (A): C 182.415 182.415 180.466 1.949 RESID 982 (A): CA 56.417 56.417 54.831 1.586 RESID 982 (A): CB 19.610 19.610 18.662 0.948 RESID 982 (A): H 8.947 8.947 8.253 0.694 RESID 983 (L): N 119.414 119.414 119.576 -0.162 RESID 983 (L): HA 4.430 4.430 4.169 0.261 RESID 983 (L): C 178.652 178.652 178.806 -0.154 RESID 983 (L): CA 57.576 57.576 57.314 0.262 RESID 983 (L): CB 41.370 41.370 41.819 -0.449 RESID 983 (L): H 8.638 8.638 8.632 0.006 RESID 984 (S): N 113.275 113.275 113.143 0.132 RESID 984 (S): HA 4.690 4.690 4.394 0.296 RESID 984 (S): C 174.726 174.726 175.499 -0.773 RESID 984 (S): CA 59.300 59.300 58.805 0.495 RESID 984 (S): CB 64.400 64.400 63.849 0.551 RESID 984 (S): H 7.736 7.736 7.922 -0.186 RESID 985 (G): N 108.346 108.346 109.671 -1.325 RESID 985 (G): C 174.740 174.740 174.064 0.676 RESID 985 (G): CA 45.763 45.763 44.735 1.028 RESID 985 (G): H 7.880 7.880 7.696 0.184 RESID 986 (A): N 123.024 123.024 121.879 1.145 RESID 986 (A): HA 4.390 4.390 4.272 0.118 RESID 986 (A): C 177.887 177.887 176.927 0.960 RESID 986 (A): CA 53.814 53.814 51.921 1.893 RESID 986 (A): CB 20.400 20.400 19.998 0.401 RESID 986 (A): H 7.790 7.790 8.008 -0.218 RESID 987 (S): N 111.887 111.887 116.451 -4.564 RESID 987 (S): HA 4.730 4.730 4.372 0.358 RESID 987 (S): C 174.429 174.429 173.990 0.439 RESID 987 (S): CA 57.629 57.629 58.739 -1.110 RESID 987 (S): CB 64.309 64.309 63.674 0.635 RESID 987 (S): H 8.810 8.810 8.456 0.354 RESID 988 (D): N 120.053 120.053 123.143 -3.090 RESID 988 (D): HA 4.935 4.935 4.587 0.348 RESID 988 (D): C 173.389 173.389 176.178 -2.789 RESID 988 (D): CA 53.413 53.413 54.081 -0.668 RESID 988 (D): CB 40.160 40.160 41.080 -0.919 RESID 988 (D): H 7.933 7.933 7.742 0.191 RESID 989 (P): HA 4.320 4.320 4.250 0.070 RESID 989 (P): C 179.464 179.464 178.194 1.270 RESID 989 (P): CA 66.756 66.756 65.724 1.032 RESID 989 (P): CB 32.642 32.642 31.883 0.759 RESID 990 (D): N 118.727 118.727 118.123 0.604 RESID 990 (D): HA 4.587 4.587 4.453 0.134 RESID 990 (D): C 178.185 178.185 179.004 -0.819 RESID 990 (D): CA 58.127 58.127 57.454 0.673 RESID 990 (D): CB 40.190 40.190 39.891 0.299 RESID 990 (D): H 8.418 8.418 8.670 -0.252 RESID 991 (S): N 121.204 121.204 115.655 5.549 RESID 991 (S): HA 4.278 4.278 4.247 0.031 RESID 991 (S): CA 64.100 64.100 61.897 2.203 RESID 991 (S): CB 62.832 62.832 63.127 -0.295 RESID 991 (S): H 8.093 8.093 7.735 0.358 RESID 992 (Q): N 119.137 119.137 120.543 -1.406 RESID 992 (Q): HA 4.284 4.284 4.171 0.113 RESID 992 (Q): C 179.621 179.621 178.599 1.022 RESID 992 (Q): CA 59.670 59.670 58.627 1.043 RESID 992 (Q): CB 28.730 28.730 27.910 0.820 RESID 992 (Q): H 8.131 8.131 7.972 0.159 RESID 993 (R): N 122.037 122.037 120.546 1.491 RESID 993 (R): HA 4.174 4.174 4.185 -0.011 RESID 993 (R): C 179.465 179.465 178.680 0.785 RESID 993 (R): CA 59.892 59.892 59.072 0.820 RESID 993 (R): CB 30.292 30.292 29.951 0.341 RESID 993 (R): H 8.345 8.345 8.336 0.009 RESID 994 (Y): N 122.855 122.855 121.984 0.871 RESID 994 (Y): HA 4.600 4.600 4.479 0.121 RESID 994 (Y): C 176.468 176.468 177.737 -1.269 RESID 994 (Y): CA 63.678 63.678 61.423 2.255 RESID 994 (Y): CB 39.300 39.300 38.384 0.916 RESID 994 (Y): H 9.285 9.285 8.801 0.484 RESID 995 (N): N 117.831 117.831 117.765 0.066 RESID 995 (N): HA 4.549 4.549 4.202 0.347 RESID 995 (N): C 178.763 178.763 177.684 1.079 RESID 995 (N): CA 56.942 56.942 56.710 0.232 RESID 995 (N): CB 38.440 38.440 38.317 0.123 RESID 995 (N): H 8.678 8.678 8.293 0.385 RESID 996 (A): N 122.157 122.157 124.311 -2.154 RESID 996 (A): HA 4.370 4.370 4.147 0.223 RESID 996 (A): C 179.848 179.848 179.167 0.681 RESID 996 (A): CA 55.317 55.317 54.952 0.365 RESID 996 (A): CB 18.690 18.690 18.593 0.097 RESID 996 (A): H 7.984 7.984 8.291 -0.307 RESID 997 (W): N 123.610 123.610 121.385 2.225 RESID 997 (W): HA 4.381 4.381 4.223 0.158 RESID 997 (W): C 178.383 178.383 177.598 0.785 RESID 997 (W): CA 62.182 62.182 61.933 0.249 RESID 997 (W): CB 29.300 29.300 29.110 0.190 RESID 997 (W): H 8.760 8.760 8.555 0.205 RESID 998 (L): N 120.247 120.247 118.212 2.035 RESID 998 (L): HA 3.570 3.570 3.254 0.316 RESID 998 (L): C 180.003 180.003 178.679 1.324 RESID 998 (L): CA 57.923 57.923 57.855 0.068 RESID 998 (L): CB 42.600 42.600 41.233 1.367 RESID 998 (L): H 9.030 9.030 8.115 0.915 RESID 999 (E): N 118.449 118.449 120.442 -1.993 RESID 999 (E): HA 4.066 4.066 3.921 0.145 RESID 999 (E): C 178.785 178.785 179.106 -0.321 RESID 999 (E): CA 59.473 59.473 59.608 -0.135 RESID 999 (E): CB 29.860 29.860 29.596 0.264 RESID 999 (E): H 7.574 7.574 7.776 -0.202 N HA C CA CB H RESID 947 (M): 1.755 0.171 -1.433 0.995 2.925 -0.018 RESID 948 (A): 2.594 -0.047 -0.898 -0.221 0.970 0.493 RESID 949 (I): 4.121 0.138 0.044 -0.310 1.171 0.809 RESID 950 (A): -0.681 0.093 -0.032 0.384 0.842 0.004 RESID 951 (L): -0.522 0.196 1.121 -0.301 1.252 0.235 RESID 952 (R): 1.810 0.060 0.600 0.839 1.297 1.103 RESID 953 (D): 1.108 0.114 -0.187 0.559 0.554 0.165 RESID 954 (D): -1.550 0.160 0.466 -0.017 0.112 0.152 RESID 955 (E): 0.001 0.358 -1.424 0.345 2.591 -0.658 RESID 956 (Y): -0.503 0.039 -0.532 0.934 -0.284 -0.489 RESID 957 (D): -0.833 0.015 -0.375 0.560 -0.128 0.138 RESID 958 (E): 0.001 -0.114 ----- 1.890 1.041 -0.103 RESID 959 (W): -1.514 -0.462 -1.457 -2.337 -1.362 -0.228 RESID 960 (Q): -3.421 -0.151 0.549 -0.299 0.888 -0.069 RESID 961 (D): -0.284 0.161 -1.072 0.269 -0.124 0.067 RESID 962 (I): 3.651 0.198 0.310 1.997 -1.016 0.940 RESID 963 (I): 1.272 0.291 2.291 -0.243 1.116 -0.099 RESID 964 (R): 0.876 0.170 0.267 0.418 1.212 -0.473 RESID 965 (D): -1.082 0.429 1.945 1.018 0.753 1.479 RESID 966 (W): 2.639 0.243 0.070 0.029 -1.005 2.213 RESID 967 (R): 1.832 0.078 -0.728 -0.531 -0.491 -0.092 RESID 968 (K): -0.258 0.174 -0.270 0.251 1.635 -0.056 RESID 969 (E): 4.249 -0.286 1.001 1.424 -1.297 0.286 RESID 970 (M): 1.984 0.005 1.406 1.821 0.970 -0.669 RESID 971 (T): 5.654 0.127 -0.373 -0.325 1.504 0.786 RESID 972 (V): -0.421 -0.367 -0.751 1.464 0.226 0.539 RESID 973 (Q): -0.726 -0.051 -0.042 0.114 0.703 -0.336 RESID 974 (Q): -0.670 0.090 1.029 0.513 1.021 0.232 RESID 975 (F): 0.064 0.181 -1.714 -0.059 0.729 0.596 RESID 976 (L): 0.678 0.016 1.371 0.265 0.359 0.177 RESID 977 (D): -0.247 -0.050 -0.408 0.714 0.152 0.208 RESID 978 (L): 1.545 0.012 -0.620 0.659 0.513 -0.232 RESID 979 (K): -0.068 -0.498 -0.258 0.589 1.197 -0.064 RESID 980 (E): -3.383 0.014 0.741 0.193 0.259 0.035 RESID 981 (R): 0.293 0.145 0.837 -2.308 -0.513 0.185 RESID 982 (A): 3.303 0.030 1.949 1.586 0.948 0.694 RESID 983 (L): -0.162 0.261 -0.154 0.262 -0.449 0.006 RESID 984 (S): 0.132 0.296 -0.773 0.495 0.551 -0.186 RESID 985 (G): -1.325 ----- 0.676 1.028 ----- 0.184 RESID 986 (A): 1.145 0.118 0.960 1.893 0.401 -0.218 RESID 987 (S): -4.564 0.358 0.439 -1.110 0.635 0.354 RESID 988 (D): -3.090 0.348 -2.789 -0.668 -0.919 0.191 RESID 989 (P): ----- 0.070 1.270 1.032 0.759 ----- RESID 990 (D): 0.604 0.134 -0.819 0.673 0.299 -0.252 RESID 991 (S): 5.549 0.031 ----- 2.203 -0.295 0.358 RESID 992 (Q): -1.406 0.113 1.022 1.043 0.820 0.159 RESID 993 (R): 1.491 -0.011 0.785 0.820 0.341 0.009 RESID 994 (Y): 0.871 0.121 -1.269 2.255 0.916 0.484 RESID 995 (N): 0.066 0.347 1.079 0.232 0.123 0.385 RESID 996 (A): -2.154 0.223 0.681 0.365 0.097 -0.307 RESID 997 (W): 2.225 0.158 0.785 0.249 0.190 0.205 RESID 998 (L): 2.035 0.316 1.324 0.068 1.367 0.915 RESID 999 (E): -1.993 0.145 -0.321 -0.135 0.264 -0.202 DATA CS_STAT_INFO N RMS: 2.092 ppm Count: 58 Average Difference: -0.398 +/- 2.072 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 61 Average Difference: -0.106 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 58 Average Difference: -0.122 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 60 Average Difference: -0.450 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 59 Average Difference: -0.471 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 59 Average Difference: -0.162 +/- 0.512 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.405 -0.005 RESID 946 (A): C 177.730 177.730 177.518 0.212 RESID 946 (A): CA 52.945 52.945 52.250 0.695 RESID 946 (A): CB 19.770 19.770 19.381 0.389 RESID 946 (A): H 8.480 8.480 7.986 0.494 RESID 947 (M): N 119.619 119.619 117.324 2.295 RESID 947 (M): HA 4.520 4.520 4.128 0.392 RESID 947 (M): C 175.878 175.878 175.317 0.561 RESID 947 (M): CA 55.676 55.676 55.822 -0.146 RESID 947 (M): CB 33.450 33.450 31.733 1.717 RESID 947 (M): H 8.468 8.468 8.360 0.108 RESID 948 (A): N 125.737 125.737 121.375 4.362 RESID 948 (A): HA 4.167 4.167 4.477 -0.310 RESID 948 (A): C 177.203 177.203 176.541 0.662 RESID 948 (A): CA 52.810 52.810 52.184 0.626 RESID 948 (A): CB 19.522 19.522 19.975 -0.453 RESID 948 (A): H 8.432 8.432 7.846 0.586 RESID 949 (I): N 119.982 119.982 120.827 -0.845 RESID 949 (I): HA 4.200 4.200 4.255 -0.055 RESID 949 (I): C 175.237 175.237 175.827 -0.590 RESID 949 (I): CA 61.400 61.400 60.688 0.712 RESID 949 (I): CB 39.460 39.460 37.205 2.255 RESID 949 (I): H 8.049 8.049 8.210 -0.161 RESID 950 (A): N 127.463 127.463 130.905 -3.442 RESID 950 (A): HA 4.510 4.510 4.298 0.212 RESID 950 (A): C 176.693 176.693 176.745 -0.052 RESID 950 (A): CA 52.091 52.091 52.010 0.081 RESID 950 (A): CB 20.060 20.060 18.855 1.205 RESID 950 (A): H 8.286 8.286 8.387 -0.101 RESID 951 (L): N 120.899 120.899 117.357 3.542 RESID 951 (L): HA 4.600 4.600 3.996 0.604 RESID 951 (L): C 177.680 177.680 175.753 1.927 RESID 951 (L): CA 54.601 54.601 55.681 -1.080 RESID 951 (L): CB 44.200 44.200 42.613 1.587 RESID 951 (L): H 8.098 8.098 7.532 0.566 RESID 952 (R): N 122.793 122.793 119.260 3.533 RESID 952 (R): HA 4.557 4.557 4.573 -0.016 RESID 952 (R): C 177.543 177.543 177.105 0.438 RESID 952 (R): CA 56.276 56.276 55.481 0.795 RESID 952 (R): CB 32.830 32.830 31.306 1.524 RESID 952 (R): H 9.312 9.312 8.309 1.003 RESID 953 (D): N 122.129 122.129 121.717 0.412 RESID 953 (D): HA 4.490 4.490 4.385 0.105 RESID 953 (D): C 177.472 177.472 177.838 -0.366 RESID 953 (D): CA 58.086 58.086 58.323 -0.237 RESID 953 (D): CB 40.480 40.480 40.361 0.119 RESID 953 (D): H 8.959 8.959 8.893 0.066 RESID 954 (D): N 116.531 116.531 118.524 -1.993 RESID 954 (D): HA 4.630 4.630 4.463 0.167 RESID 954 (D): C 178.707 178.707 178.326 0.381 RESID 954 (D): CA 56.901 56.901 57.226 -0.325 RESID 954 (D): CB 40.100 40.100 39.619 0.481 RESID 954 (D): H 8.776 8.776 8.610 0.166 RESID 955 (E): N 121.514 121.514 120.063 1.451 RESID 955 (E): HA 4.550 4.550 4.202 0.348 RESID 955 (E): C 177.302 177.302 178.752 -1.450 RESID 955 (E): CA 59.319 59.319 59.477 -0.158 RESID 955 (E): CB 31.840 31.840 29.062 2.778 RESID 955 (E): H 7.692 7.692 8.652 -0.960 RESID 956 (Y): N 120.780 120.780 120.926 -0.146 RESID 956 (Y): HA 4.290 4.290 4.247 0.043 RESID 956 (Y): C 177.098 177.098 177.583 -0.485 RESID 956 (Y): CA 62.950 62.950 61.976 0.974 RESID 956 (Y): CB 38.412 38.412 38.665 -0.253 RESID 956 (Y): H 8.425 8.425 8.814 -0.389 RESID 957 (D): N 118.102 118.102 118.566 -0.464 RESID 957 (D): HA 4.370 4.370 4.374 -0.004 RESID 957 (D): C 177.919 177.919 178.653 -0.734 RESID 957 (D): CA 57.654 57.654 57.782 -0.128 RESID 957 (D): CB 40.531 40.531 40.783 -0.253 RESID 957 (D): H 8.169 8.169 8.019 0.150 RESID 958 (E): N 121.150 121.150 120.750 0.400 RESID 958 (E): HA 4.060 4.060 4.220 -0.160 RESID 958 (E): CA 61.110 61.110 59.928 1.182 RESID 958 (E): CB 30.830 30.830 29.415 1.415 RESID 958 (E): H 7.782 7.782 8.112 -0.330 RESID 959 (W): N 120.489 120.489 122.143 -1.654 RESID 959 (W): HA 3.369 3.369 3.672 -0.303 RESID 959 (W): C 176.651 176.651 177.701 -1.050 RESID 959 (W): CA 58.791 58.791 61.184 -2.393 RESID 959 (W): CB 27.770 27.770 29.070 -1.300 RESID 959 (W): H 8.089 8.089 8.407 -0.318 RESID 960 (Q): N 113.509 113.509 116.349 -2.840 RESID 960 (Q): HA 3.120 3.120 3.255 -0.135 RESID 960 (Q): C 179.089 179.089 178.627 0.462 RESID 960 (Q): CA 58.331 58.331 58.533 -0.202 RESID 960 (Q): CB 28.470 28.470 27.592 0.878 RESID 960 (Q): H 7.946 7.946 7.771 0.175 RESID 961 (D): N 120.534 120.534 120.885 -0.351 RESID 961 (D): HA 4.520 4.520 4.360 0.160 RESID 961 (D): C 177.660 177.660 178.735 -1.075 RESID 961 (D): CA 57.459 57.459 57.343 0.116 RESID 961 (D): CB 40.370 40.370 40.651 -0.281 RESID 961 (D): H 8.253 8.253 8.226 0.027 RESID 962 (I): N 124.280 124.280 120.778 3.502 RESID 962 (I): HA 3.070 3.070 2.881 0.190 RESID 962 (I): C 177.301 177.301 176.975 0.326 RESID 962 (I): CA 66.100 66.100 64.078 2.022 RESID 962 (I): CB 36.770 36.770 37.641 -0.871 RESID 962 (I): H 8.600 8.600 7.793 0.807 RESID 963 (I): N 121.368 121.368 120.604 0.764 RESID 963 (I): HA 3.860 3.860 3.601 0.259 RESID 963 (I): C 179.751 179.751 177.706 2.045 RESID 963 (I): CA 65.109 65.109 65.228 -0.119 RESID 963 (I): CB 38.490 38.490 37.453 1.037 RESID 963 (I): H 7.377 7.377 7.442 -0.065 RESID 964 (R): N 119.627 119.627 119.054 0.573 RESID 964 (R): HA 4.070 4.070 3.800 0.270 RESID 964 (R): C 179.065 179.065 178.432 0.633 RESID 964 (R): CA 59.154 59.154 59.433 -0.279 RESID 964 (R): CB 30.800 30.800 29.918 0.882 RESID 964 (R): H 7.209 7.209 7.705 -0.496 RESID 965 (D): N 119.847 119.847 119.085 0.762 RESID 965 (D): HA 4.620 4.620 4.271 0.349 RESID 965 (D): C 178.787 178.787 177.527 1.260 RESID 965 (D): CA 57.417 57.417 56.130 1.286 RESID 965 (D): CB 40.615 40.615 40.237 0.378 RESID 965 (D): H 9.098 9.098 7.403 1.695 RESID 966 (W): N 118.678 118.678 117.487 1.191 RESID 966 (W): HA 4.740 4.740 4.551 0.189 RESID 966 (W): C 176.094 176.094 175.913 0.181 RESID 966 (W): CA 56.843 56.843 56.974 -0.131 RESID 966 (W): CB 28.600 28.600 29.538 -0.938 RESID 966 (W): H 9.253 9.253 7.468 1.785 RESID 967 (R): N 116.998 116.998 113.056 3.942 RESID 967 (R): HA 4.030 4.030 3.816 0.214 RESID 967 (R): C 174.965 174.965 174.724 0.241 RESID 967 (R): CA 57.006 57.006 57.703 -0.696 RESID 967 (R): CB 26.966 26.966 27.688 -0.722 RESID 967 (R): H 7.762 7.762 7.541 0.221 RESID 968 (K): N 117.708 117.708 117.688 0.020 RESID 968 (K): HA 4.640 4.640 4.582 0.058 RESID 968 (K): C 174.258 174.258 174.803 -0.545 RESID 968 (K): CA 55.239 55.239 54.490 0.749 RESID 968 (K): CB 36.114 36.114 35.172 0.942 RESID 968 (K): H 7.462 7.462 7.477 -0.015 RESID 969 (E): N 123.352 123.352 121.873 1.479 RESID 969 (E): HA 4.167 4.167 4.225 -0.058 RESID 969 (E): C 175.962 175.962 175.995 -0.033 RESID 969 (E): CA 57.146 57.146 56.847 0.299 RESID 969 (E): CB 29.500 29.500 30.056 -0.556 RESID 969 (E): H 8.559 8.559 8.571 -0.012 RESID 970 (M): N 121.247 121.247 121.275 -0.028 RESID 970 (M): HA 4.920 4.920 4.909 0.011 RESID 970 (M): C 176.884 176.884 174.994 1.890 RESID 970 (M): CA 55.546 55.546 53.916 1.629 RESID 970 (M): CB 36.772 36.772 35.924 0.848 RESID 970 (M): H 7.314 7.314 8.451 -1.137 RESID 971 (T): N 118.284 118.284 111.419 6.865 RESID 971 (T): HA 4.740 4.740 4.922 -0.182 RESID 971 (T): C 175.112 175.112 174.749 0.363 RESID 971 (T): CA 61.582 61.582 60.530 1.052 RESID 971 (T): CB 71.203 71.203 70.934 0.269 RESID 971 (T): H 9.129 9.129 8.082 1.047 RESID 972 (V): N 121.240 121.240 122.014 -0.774 RESID 972 (V): HA 2.730 2.730 3.078 -0.348 RESID 972 (V): C 177.014 177.014 177.289 -0.275 RESID 972 (V): CA 67.110 67.110 64.947 2.163 RESID 972 (V): CB 31.300 31.300 31.327 -0.027 RESID 972 (V): H 8.745 8.745 8.142 0.603 RESID 973 (Q): N 117.672 117.672 118.715 -1.043 RESID 973 (Q): HA 3.830 3.830 3.789 0.041 RESID 973 (Q): C 178.206 178.206 178.142 0.064 RESID 973 (Q): CA 59.480 59.480 59.379 0.101 RESID 973 (Q): CB 28.920 28.920 28.277 0.643 RESID 973 (Q): H 8.179 8.179 8.498 -0.319 RESID 974 (Q): N 118.023 118.023 118.412 -0.389 RESID 974 (Q): HA 4.090 4.090 4.043 0.047 RESID 974 (Q): C 179.457 179.457 178.234 1.223 RESID 974 (Q): CA 59.123 59.123 58.908 0.214 RESID 974 (Q): CB 29.150 29.150 27.901 1.248 RESID 974 (Q): H 7.797 7.797 7.808 -0.011 RESID 975 (F): N 121.801 121.801 120.291 1.510 RESID 975 (F): HA 4.350 4.350 4.174 0.176 RESID 975 (F): C 175.313 175.313 177.110 -1.797 RESID 975 (F): CA 60.973 60.973 60.959 0.014 RESID 975 (F): CB 39.715 39.715 38.767 0.948 RESID 975 (F): H 8.290 8.290 7.495 0.795 RESID 976 (L): N 119.703 119.703 119.488 0.215 RESID 976 (L): HA 3.524 3.524 3.607 -0.083 RESID 976 (L): C 180.091 180.091 178.698 1.393 RESID 976 (L): CA 58.014 58.014 58.298 -0.284 RESID 976 (L): CB 41.427 41.427 40.981 0.446 RESID 976 (L): H 8.538 8.538 8.472 0.066 RESID 977 (D): N 119.392 119.392 119.839 -0.447 RESID 977 (D): HA 4.310 4.310 4.333 -0.023 RESID 977 (D): C 178.035 178.035 178.716 -0.681 RESID 977 (D): CA 57.444 57.444 57.191 0.253 RESID 977 (D): CB 41.102 41.102 40.906 0.196 RESID 977 (D): H 8.274 8.274 8.076 0.198 RESID 978 (L): N 122.575 122.575 121.019 1.556 RESID 978 (L): HA 3.950 3.950 3.945 0.005 RESID 978 (L): C 176.975 176.975 177.639 -0.664 RESID 978 (L): CA 58.390 58.390 57.810 0.580 RESID 978 (L): CB 42.100 42.100 41.655 0.445 RESID 978 (L): H 7.648 7.648 8.075 -0.427 RESID 979 (K): N 118.441 118.441 118.379 0.062 RESID 979 (K): HA 3.180 3.180 3.740 -0.560 RESID 979 (K): C 177.972 177.972 178.275 -0.303 RESID 979 (K): CA 60.160 60.160 59.596 0.564 RESID 979 (K): CB 32.600 32.600 31.415 1.185 RESID 979 (K): H 7.958 7.958 8.089 -0.131 RESID 980 (E): N 117.008 117.008 120.550 -3.542 RESID 980 (E): HA 3.960 3.960 3.960 -0.000 RESID 980 (E): C 180.050 180.050 179.140 0.910 RESID 980 (E): CA 59.658 59.658 59.190 0.468 RESID 980 (E): CB 29.684 29.684 29.186 0.498 RESID 980 (E): H 7.994 7.994 8.002 -0.008 RESID 981 (R): N 119.530 119.530 119.095 0.435 RESID 981 (R): HA 4.180 4.180 3.984 0.196 RESID 981 (R): C 179.556 179.556 178.787 0.769 RESID 981 (R): CA 56.930 56.930 59.130 -2.200 RESID 981 (R): CB 29.750 29.750 30.201 -0.451 RESID 981 (R): H 8.159 8.159 7.904 0.255 RESID 982 (A): N 126.163 126.163 122.874 3.289 RESID 982 (A): HA 4.250 4.250 4.161 0.089 RESID 982 (A): C 182.415 182.415 180.315 2.100 RESID 982 (A): CA 56.417 56.417 54.972 1.445 RESID 982 (A): CB 19.610 19.610 18.750 0.860 RESID 982 (A): H 8.947 8.947 8.335 0.612 RESID 983 (L): N 119.414 119.414 117.568 1.846 RESID 983 (L): HA 4.430 4.430 4.180 0.250 RESID 983 (L): C 178.652 178.652 178.592 0.060 RESID 983 (L): CA 57.576 57.576 56.978 0.598 RESID 983 (L): CB 41.370 41.370 41.852 -0.482 RESID 983 (L): H 8.638 8.638 8.704 -0.066 RESID 984 (S): N 113.275 113.275 112.997 0.278 RESID 984 (S): HA 4.690 4.690 4.402 0.288 RESID 984 (S): C 174.726 174.726 175.286 -0.560 RESID 984 (S): CA 59.300 59.300 58.562 0.738 RESID 984 (S): CB 64.400 64.400 63.417 0.983 RESID 984 (S): H 7.736 7.736 7.766 -0.030 RESID 985 (G): N 108.346 108.346 108.192 0.154 RESID 985 (G): C 174.740 174.740 174.080 0.660 RESID 985 (G): CA 45.763 45.763 44.739 1.024 RESID 985 (G): H 7.880 7.880 7.605 0.275 RESID 986 (A): N 123.024 123.024 122.218 0.806 RESID 986 (A): HA 4.390 4.390 4.384 0.006 RESID 986 (A): C 177.887 177.887 177.134 0.753 RESID 986 (A): CA 53.814 53.814 51.653 2.162 RESID 986 (A): CB 20.400 20.400 19.965 0.435 RESID 986 (A): H 7.790 7.790 7.847 -0.057 RESID 987 (S): N 111.887 111.887 115.342 -3.455 RESID 987 (S): HA 4.730 4.730 4.523 0.207 RESID 987 (S): C 174.429 174.429 173.949 0.480 RESID 987 (S): CA 57.629 57.629 57.859 -0.230 RESID 987 (S): CB 64.309 64.309 64.176 0.133 RESID 987 (S): H 8.810 8.810 8.695 0.115 RESID 988 (D): N 120.053 120.053 124.678 -4.625 RESID 988 (D): HA 4.935 4.935 4.627 0.308 RESID 988 (D): C 173.389 173.389 176.621 -3.232 RESID 988 (D): CA 53.413 53.413 53.666 -0.253 RESID 988 (D): CB 40.160 40.160 40.191 -0.031 RESID 988 (D): H 7.933 7.933 8.145 -0.212 RESID 989 (P): HA 4.320 4.320 4.245 0.075 RESID 989 (P): C 179.464 179.464 177.855 1.609 RESID 989 (P): CA 66.756 66.756 65.809 0.947 RESID 989 (P): CB 32.642 32.642 31.966 0.676 RESID 990 (D): N 118.727 118.727 117.523 1.204 RESID 990 (D): HA 4.587 4.587 4.531 0.056 RESID 990 (D): C 178.185 178.185 178.666 -0.481 RESID 990 (D): CA 58.127 58.127 56.999 1.128 RESID 990 (D): CB 40.190 40.190 39.936 0.254 RESID 990 (D): H 8.418 8.418 8.890 -0.472 RESID 991 (S): N 121.204 121.204 116.514 4.690 RESID 991 (S): HA 4.278 4.278 4.323 -0.045 RESID 991 (S): CA 64.100 64.100 61.402 2.698 RESID 991 (S): CB 62.832 62.832 63.523 -0.691 RESID 991 (S): H 8.093 8.093 8.008 0.085 RESID 992 (Q): N 119.137 119.137 120.687 -1.550 RESID 992 (Q): HA 4.284 4.284 4.145 0.139 RESID 992 (Q): C 179.621 179.621 178.672 0.949 RESID 992 (Q): CA 59.670 59.670 58.469 1.201 RESID 992 (Q): CB 28.730 28.730 28.437 0.293 RESID 992 (Q): H 8.131 8.131 7.993 0.138 RESID 993 (R): N 122.037 122.037 119.891 2.146 RESID 993 (R): HA 4.174 4.174 4.204 -0.030 RESID 993 (R): C 179.465 179.465 178.695 0.770 RESID 993 (R): CA 59.892 59.892 58.937 0.955 RESID 993 (R): CB 30.292 30.292 29.982 0.310 RESID 993 (R): H 8.345 8.345 8.296 0.049 RESID 994 (Y): N 122.855 122.855 121.478 1.377 RESID 994 (Y): HA 4.600 4.600 4.514 0.086 RESID 994 (Y): C 176.468 176.468 177.611 -1.143 RESID 994 (Y): CA 63.678 63.678 61.189 2.489 RESID 994 (Y): CB 39.300 39.300 38.306 0.994 RESID 994 (Y): H 9.285 9.285 8.260 1.025 RESID 995 (N): N 117.831 117.831 118.128 -0.297 RESID 995 (N): HA 4.549 4.549 4.072 0.477 RESID 995 (N): C 178.763 178.763 177.620 1.143 RESID 995 (N): CA 56.942 56.942 56.085 0.857 RESID 995 (N): CB 38.440 38.440 38.382 0.058 RESID 995 (N): H 8.678 8.678 8.573 0.105 RESID 996 (A): N 122.157 122.157 124.420 -2.263 RESID 996 (A): HA 4.370 4.370 4.142 0.228 RESID 996 (A): C 179.848 179.848 178.861 0.987 RESID 996 (A): CA 55.317 55.317 54.911 0.406 RESID 996 (A): CB 18.690 18.690 18.568 0.122 RESID 996 (A): H 7.984 7.984 8.346 -0.362 RESID 997 (W): N 123.610 123.610 121.442 2.168 RESID 997 (W): HA 4.381 4.381 4.222 0.159 RESID 997 (W): C 178.383 178.383 178.182 0.201 RESID 997 (W): CA 62.182 62.182 62.370 -0.188 RESID 997 (W): CB 29.300 29.300 29.193 0.107 RESID 997 (W): H 8.760 8.760 8.491 0.269 RESID 998 (L): N 120.247 120.247 118.121 2.126 RESID 998 (L): HA 3.570 3.570 3.419 0.151 RESID 998 (L): C 180.003 180.003 178.706 1.297 RESID 998 (L): CA 57.923 57.923 57.953 -0.030 RESID 998 (L): CB 42.600 42.600 41.287 1.313 RESID 998 (L): H 9.030 9.030 7.980 1.050 RESID 999 (E): N 118.449 118.449 120.456 -2.007 RESID 999 (E): HA 4.066 4.066 3.933 0.133 RESID 999 (E): C 178.785 178.785 179.133 -0.348 RESID 999 (E): CA 59.473 59.473 59.659 -0.186 RESID 999 (E): CB 29.860 29.860 29.649 0.211 RESID 999 (E): H 7.574 7.574 7.684 -0.110 N HA C CA CB H RESID 947 (M): 2.295 0.392 0.561 -0.146 1.717 0.108 RESID 948 (A): 4.362 -0.310 0.662 0.626 -0.453 0.586 RESID 949 (I): -0.845 -0.055 -0.590 0.712 2.255 -0.161 RESID 950 (A): -3.442 0.212 -0.052 0.081 1.205 -0.101 RESID 951 (L): 3.542 0.604 1.927 -1.080 1.587 0.566 RESID 952 (R): 3.533 -0.016 0.438 0.795 1.524 1.003 RESID 953 (D): 0.412 0.105 -0.366 -0.237 0.119 0.066 RESID 954 (D): -1.993 0.167 0.381 -0.325 0.481 0.166 RESID 955 (E): 1.451 0.348 -1.450 -0.158 2.778 -0.960 RESID 956 (Y): -0.146 0.043 -0.485 0.974 -0.253 -0.389 RESID 957 (D): -0.464 -0.004 -0.734 -0.128 -0.253 0.150 RESID 958 (E): 0.400 -0.160 ----- 1.182 1.415 -0.330 RESID 959 (W): -1.654 -0.303 -1.050 -2.393 -1.300 -0.318 RESID 960 (Q): -2.840 -0.135 0.462 -0.202 0.878 0.175 RESID 961 (D): -0.351 0.160 -1.075 0.116 -0.281 0.027 RESID 962 (I): 3.502 0.190 0.326 2.022 -0.871 0.807 RESID 963 (I): 0.764 0.259 2.045 -0.119 1.037 -0.065 RESID 964 (R): 0.573 0.270 0.633 -0.279 0.882 -0.496 RESID 965 (D): 0.762 0.349 1.260 1.286 0.378 1.695 RESID 966 (W): 1.191 0.189 0.181 -0.131 -0.938 1.785 RESID 967 (R): 3.942 0.214 0.241 -0.696 -0.722 0.221 RESID 968 (K): 0.020 0.058 -0.545 0.749 0.942 -0.015 RESID 969 (E): 1.479 -0.058 -0.033 0.299 -0.556 -0.012 RESID 970 (M): -0.028 0.011 1.890 1.629 0.848 -1.137 RESID 971 (T): 6.865 -0.182 0.363 1.052 0.269 1.047 RESID 972 (V): -0.774 -0.348 -0.275 2.163 -0.027 0.603 RESID 973 (Q): -1.043 0.041 0.064 0.101 0.643 -0.319 RESID 974 (Q): -0.389 0.047 1.223 0.214 1.248 -0.011 RESID 975 (F): 1.510 0.176 -1.797 0.014 0.948 0.795 RESID 976 (L): 0.215 -0.083 1.393 -0.284 0.446 0.066 RESID 977 (D): -0.447 -0.023 -0.681 0.253 0.196 0.198 RESID 978 (L): 1.556 0.005 -0.664 0.580 0.445 -0.427 RESID 979 (K): 0.062 -0.560 -0.303 0.564 1.185 -0.131 RESID 980 (E): -3.542 -0.000 0.910 0.468 0.498 -0.008 RESID 981 (R): 0.435 0.196 0.769 -2.200 -0.451 0.255 RESID 982 (A): 3.289 0.089 2.100 1.445 0.860 0.612 RESID 983 (L): 1.846 0.250 0.060 0.598 -0.482 -0.066 RESID 984 (S): 0.278 0.288 -0.560 0.738 0.983 -0.030 RESID 985 (G): 0.154 ----- 0.660 1.024 ----- 0.275 RESID 986 (A): 0.806 0.006 0.753 2.162 0.435 -0.057 RESID 987 (S): -3.455 0.207 0.480 -0.230 0.133 0.115 RESID 988 (D): -4.625 0.308 -3.232 -0.253 -0.031 -0.212 RESID 989 (P): ----- 0.075 1.609 0.947 0.676 ----- RESID 990 (D): 1.204 0.056 -0.481 1.128 0.254 -0.472 RESID 991 (S): 4.690 -0.045 ----- 2.698 -0.691 0.085 RESID 992 (Q): -1.550 0.139 0.949 1.201 0.293 0.138 RESID 993 (R): 2.146 -0.030 0.770 0.955 0.310 0.049 RESID 994 (Y): 1.377 0.086 -1.143 2.489 0.994 1.025 RESID 995 (N): -0.297 0.477 1.143 0.857 0.058 0.105 RESID 996 (A): -2.263 0.228 0.987 0.406 0.122 -0.362 RESID 997 (W): 2.168 0.159 0.201 -0.188 0.107 0.269 RESID 998 (L): 2.126 0.151 1.297 -0.030 1.313 1.050 RESID 999 (E): -2.007 0.133 -0.348 -0.186 0.211 -0.110 DATA CS_STAT_INFO N RMS: 2.324 ppm Count: 58 Average Difference: -0.628 +/- 2.257 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 61 Average Difference: -0.116 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 58 Average Difference: -0.172 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 60 Average Difference: -0.377 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 0.899 ppm Count: 59 Average Difference: -0.470 +/- 0.773 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 59 Average Difference: -0.132 +/- 0.552 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.599 -0.199 RESID 946 (A): C 177.730 177.730 178.383 -0.653 RESID 946 (A): CA 52.945 52.945 51.404 1.541 RESID 946 (A): CB 19.770 19.770 19.547 0.223 RESID 946 (A): H 8.480 8.480 7.754 0.726 RESID 947 (M): N 119.619 119.619 119.345 0.274 RESID 947 (M): HA 4.520 4.520 4.171 0.349 RESID 947 (M): C 175.878 175.878 176.250 -0.372 RESID 947 (M): CA 55.676 55.676 55.939 -0.263 RESID 947 (M): CB 33.450 33.450 32.396 1.054 RESID 947 (M): H 8.468 8.468 8.306 0.162 RESID 948 (A): N 125.737 125.737 120.323 5.414 RESID 948 (A): HA 4.167 4.167 4.043 0.124 RESID 948 (A): C 177.203 177.203 178.563 -1.360 RESID 948 (A): CA 52.810 52.810 53.466 -0.656 RESID 948 (A): CB 19.522 19.522 18.112 1.410 RESID 948 (A): H 8.432 8.432 7.703 0.729 RESID 949 (I): N 119.982 119.982 118.231 1.751 RESID 949 (I): HA 4.200 4.200 3.939 0.261 RESID 949 (I): C 175.237 175.237 176.829 -1.592 RESID 949 (I): CA 61.400 61.400 62.836 -1.436 RESID 949 (I): CB 39.460 39.460 37.676 1.784 RESID 949 (I): H 8.049 8.049 8.585 -0.536 RESID 950 (A): N 127.463 127.463 118.980 8.483 RESID 950 (A): HA 4.510 4.510 4.041 0.469 RESID 950 (A): C 176.693 176.693 177.064 -0.371 RESID 950 (A): CA 52.091 52.091 53.479 -1.388 RESID 950 (A): CB 20.060 20.060 17.413 2.647 RESID 950 (A): H 8.286 8.286 8.282 0.004 RESID 951 (L): N 120.899 120.899 120.705 0.194 RESID 951 (L): HA 4.600 4.600 4.318 0.282 RESID 951 (L): C 177.680 177.680 177.178 0.502 RESID 951 (L): CA 54.601 54.601 54.466 0.135 RESID 951 (L): CB 44.200 44.200 42.636 1.563 RESID 951 (L): H 8.098 8.098 7.644 0.454 RESID 952 (R): N 122.793 122.793 121.996 0.797 RESID 952 (R): HA 4.557 4.557 4.334 0.223 RESID 952 (R): C 177.543 177.543 177.206 0.337 RESID 952 (R): CA 56.276 56.276 56.254 0.022 RESID 952 (R): CB 32.830 32.830 31.076 1.754 RESID 952 (R): H 9.312 9.312 8.297 1.015 RESID 953 (D): N 122.129 122.129 121.338 0.791 RESID 953 (D): HA 4.490 4.490 4.440 0.050 RESID 953 (D): C 177.472 177.472 178.437 -0.965 RESID 953 (D): CA 58.086 58.086 58.393 -0.307 RESID 953 (D): CB 40.480 40.480 40.468 0.012 RESID 953 (D): H 8.959 8.959 8.847 0.112 RESID 954 (D): N 116.531 116.531 118.556 -2.025 RESID 954 (D): HA 4.630 4.630 4.467 0.163 RESID 954 (D): C 178.707 178.707 178.372 0.335 RESID 954 (D): CA 56.901 56.901 57.916 -1.014 RESID 954 (D): CB 40.100 40.100 40.637 -0.537 RESID 954 (D): H 8.776 8.776 8.531 0.245 RESID 955 (E): N 121.514 121.514 119.975 1.539 RESID 955 (E): HA 4.550 4.550 4.377 0.173 RESID 955 (E): C 177.302 177.302 178.837 -1.535 RESID 955 (E): CA 59.319 59.319 59.105 0.214 RESID 955 (E): CB 31.840 31.840 29.251 2.589 RESID 955 (E): H 7.692 7.692 8.554 -0.862 RESID 956 (Y): N 120.780 120.780 121.614 -0.834 RESID 956 (Y): HA 4.290 4.290 4.227 0.063 RESID 956 (Y): C 177.098 177.098 177.501 -0.403 RESID 956 (Y): CA 62.950 62.950 62.039 0.911 RESID 956 (Y): CB 38.412 38.412 38.478 -0.067 RESID 956 (Y): H 8.425 8.425 8.807 -0.382 RESID 957 (D): N 118.102 118.102 118.353 -0.251 RESID 957 (D): HA 4.370 4.370 4.251 0.119 RESID 957 (D): C 177.919 177.919 178.948 -1.029 RESID 957 (D): CA 57.654 57.654 57.383 0.271 RESID 957 (D): CB 40.531 40.531 40.123 0.408 RESID 957 (D): H 8.169 8.169 7.992 0.177 RESID 958 (E): N 121.150 121.150 121.244 -0.094 RESID 958 (E): HA 4.060 4.060 4.245 -0.185 RESID 958 (E): CA 61.110 61.110 59.370 1.740 RESID 958 (E): CB 30.830 30.830 29.710 1.120 RESID 958 (E): H 7.782 7.782 7.690 0.092 RESID 959 (W): N 120.489 120.489 121.962 -1.473 RESID 959 (W): HA 3.369 3.369 3.708 -0.339 RESID 959 (W): C 176.651 176.651 177.706 -1.055 RESID 959 (W): CA 58.791 58.791 61.088 -2.297 RESID 959 (W): CB 27.770 27.770 29.136 -1.366 RESID 959 (W): H 8.089 8.089 8.302 -0.213 RESID 960 (Q): N 113.509 113.509 116.953 -3.444 RESID 960 (Q): HA 3.120 3.120 3.223 -0.103 RESID 960 (Q): C 179.089 179.089 178.554 0.535 RESID 960 (Q): CA 58.331 58.331 58.523 -0.192 RESID 960 (Q): CB 28.470 28.470 27.423 1.047 RESID 960 (Q): H 7.946 7.946 7.908 0.038 RESID 961 (D): N 120.534 120.534 120.526 0.008 RESID 961 (D): HA 4.520 4.520 4.318 0.202 RESID 961 (D): C 177.660 177.660 178.604 -0.944 RESID 961 (D): CA 57.459 57.459 57.227 0.232 RESID 961 (D): CB 40.370 40.370 40.538 -0.169 RESID 961 (D): H 8.253 8.253 8.284 -0.031 RESID 962 (I): N 124.280 124.280 120.985 3.295 RESID 962 (I): HA 3.070 3.070 2.993 0.077 RESID 962 (I): C 177.301 177.301 176.984 0.317 RESID 962 (I): CA 66.100 66.100 63.512 2.588 RESID 962 (I): CB 36.770 36.770 37.856 -1.086 RESID 962 (I): H 8.600 8.600 7.652 0.948 RESID 963 (I): N 121.368 121.368 120.998 0.370 RESID 963 (I): HA 3.860 3.860 3.644 0.216 RESID 963 (I): C 179.751 179.751 177.822 1.929 RESID 963 (I): CA 65.109 65.109 65.371 -0.261 RESID 963 (I): CB 38.490 38.490 37.477 1.012 RESID 963 (I): H 7.377 7.377 7.489 -0.112 RESID 964 (R): N 119.627 119.627 118.981 0.646 RESID 964 (R): HA 4.070 4.070 3.853 0.217 RESID 964 (R): C 179.065 179.065 178.898 0.167 RESID 964 (R): CA 59.154 59.154 59.428 -0.274 RESID 964 (R): CB 30.800 30.800 29.747 1.052 RESID 964 (R): H 7.209 7.209 7.639 -0.430 RESID 965 (D): N 119.847 119.847 120.595 -0.748 RESID 965 (D): HA 4.620 4.620 4.206 0.414 RESID 965 (D): C 178.787 178.787 177.287 1.500 RESID 965 (D): CA 57.417 57.417 56.697 0.720 RESID 965 (D): CB 40.615 40.615 40.130 0.485 RESID 965 (D): H 9.098 9.098 7.805 1.293 RESID 966 (W): N 118.678 118.678 117.825 0.853 RESID 966 (W): HA 4.740 4.740 4.558 0.182 RESID 966 (W): C 176.094 176.094 176.012 0.082 RESID 966 (W): CA 56.843 56.843 56.767 0.076 RESID 966 (W): CB 28.600 28.600 29.834 -1.234 RESID 966 (W): H 9.253 9.253 7.486 1.767 RESID 967 (R): N 116.998 116.998 114.708 2.290 RESID 967 (R): HA 4.030 4.030 3.822 0.208 RESID 967 (R): C 174.965 174.965 175.123 -0.158 RESID 967 (R): CA 57.006 57.006 57.445 -0.439 RESID 967 (R): CB 26.966 26.966 27.427 -0.461 RESID 967 (R): H 7.762 7.762 7.704 0.058 RESID 968 (K): N 117.708 117.708 117.411 0.297 RESID 968 (K): HA 4.640 4.640 4.600 0.040 RESID 968 (K): C 174.258 174.258 174.569 -0.311 RESID 968 (K): CA 55.239 55.239 54.553 0.686 RESID 968 (K): CB 36.114 36.114 35.342 0.772 RESID 968 (K): H 7.462 7.462 7.616 -0.154 RESID 969 (E): N 123.352 123.352 121.402 1.950 RESID 969 (E): HA 4.167 4.167 4.325 -0.158 RESID 969 (E): C 175.962 175.962 175.594 0.368 RESID 969 (E): CA 57.146 57.146 56.650 0.496 RESID 969 (E): CB 29.500 29.500 30.044 -0.544 RESID 969 (E): H 8.559 8.559 8.557 0.002 RESID 970 (M): N 121.247 121.247 118.350 2.897 RESID 970 (M): HA 4.920 4.920 4.864 0.056 RESID 970 (M): C 176.884 176.884 174.984 1.900 RESID 970 (M): CA 55.546 55.546 53.516 2.030 RESID 970 (M): CB 36.772 36.772 36.104 0.668 RESID 970 (M): H 7.314 7.314 7.912 -0.598 RESID 971 (T): N 118.284 118.284 112.112 6.172 RESID 971 (T): HA 4.740 4.740 4.587 0.153 RESID 971 (T): C 175.112 175.112 175.494 -0.382 RESID 971 (T): CA 61.582 61.582 61.816 -0.234 RESID 971 (T): CB 71.203 71.203 69.669 1.534 RESID 971 (T): H 9.129 9.129 8.315 0.814 RESID 972 (V): N 121.240 121.240 122.067 -0.827 RESID 972 (V): HA 2.730 2.730 3.103 -0.373 RESID 972 (V): C 177.014 177.014 177.769 -0.755 RESID 972 (V): CA 67.110 67.110 65.453 1.657 RESID 972 (V): CB 31.300 31.300 30.976 0.324 RESID 972 (V): H 8.745 8.745 8.314 0.431 RESID 973 (Q): N 117.672 117.672 118.189 -0.517 RESID 973 (Q): HA 3.830 3.830 3.879 -0.049 RESID 973 (Q): C 178.206 178.206 178.506 -0.300 RESID 973 (Q): CA 59.480 59.480 59.601 -0.121 RESID 973 (Q): CB 28.920 28.920 28.096 0.824 RESID 973 (Q): H 8.179 8.179 8.466 -0.287 RESID 974 (Q): N 118.023 118.023 118.864 -0.841 RESID 974 (Q): HA 4.090 4.090 3.988 0.102 RESID 974 (Q): C 179.457 179.457 178.368 1.089 RESID 974 (Q): CA 59.123 59.123 58.735 0.388 RESID 974 (Q): CB 29.150 29.150 28.093 1.057 RESID 974 (Q): H 7.797 7.797 7.723 0.074 RESID 975 (F): N 121.801 121.801 121.641 0.160 RESID 975 (F): HA 4.350 4.350 4.190 0.160 RESID 975 (F): C 175.313 175.313 177.261 -1.948 RESID 975 (F): CA 60.973 60.973 60.933 0.040 RESID 975 (F): CB 39.715 39.715 39.009 0.706 RESID 975 (F): H 8.290 8.290 7.695 0.595 RESID 976 (L): N 119.703 119.703 120.421 -0.718 RESID 976 (L): HA 3.524 3.524 3.514 0.010 RESID 976 (L): C 180.091 180.091 178.097 1.994 RESID 976 (L): CA 58.014 58.014 57.941 0.073 RESID 976 (L): CB 41.427 41.427 41.567 -0.140 RESID 976 (L): H 8.538 8.538 8.662 -0.124 RESID 977 (D): N 119.392 119.392 119.317 0.075 RESID 977 (D): HA 4.310 4.310 4.297 0.013 RESID 977 (D): C 178.035 178.035 178.443 -0.408 RESID 977 (D): CA 57.444 57.444 57.041 0.403 RESID 977 (D): CB 41.102 41.102 40.821 0.281 RESID 977 (D): H 8.274 8.274 8.371 -0.097 RESID 978 (L): N 122.575 122.575 120.826 1.749 RESID 978 (L): HA 3.950 3.950 3.945 0.005 RESID 978 (L): C 176.975 176.975 177.769 -0.794 RESID 978 (L): CA 58.390 58.390 57.603 0.786 RESID 978 (L): CB 42.100 42.100 41.656 0.444 RESID 978 (L): H 7.648 7.648 7.655 -0.007 RESID 979 (K): N 118.441 118.441 118.673 -0.232 RESID 979 (K): HA 3.180 3.180 3.520 -0.340 RESID 979 (K): C 177.972 177.972 178.226 -0.254 RESID 979 (K): CA 60.160 60.160 59.501 0.659 RESID 979 (K): CB 32.600 32.600 31.389 1.211 RESID 979 (K): H 7.958 7.958 7.960 -0.002 RESID 980 (E): N 117.008 117.008 120.422 -3.414 RESID 980 (E): HA 3.960 3.960 3.919 0.041 RESID 980 (E): C 180.050 180.050 179.065 0.985 RESID 980 (E): CA 59.658 59.658 59.536 0.122 RESID 980 (E): CB 29.684 29.684 29.435 0.249 RESID 980 (E): H 7.994 7.994 8.173 -0.179 RESID 981 (R): N 119.530 119.530 118.946 0.584 RESID 981 (R): HA 4.180 4.180 3.986 0.194 RESID 981 (R): C 179.556 179.556 178.756 0.800 RESID 981 (R): CA 56.930 56.930 59.020 -2.090 RESID 981 (R): CB 29.750 29.750 30.165 -0.415 RESID 981 (R): H 8.159 8.159 7.883 0.276 RESID 982 (A): N 126.163 126.163 122.841 3.322 RESID 982 (A): HA 4.250 4.250 4.193 0.057 RESID 982 (A): C 182.415 182.415 180.379 2.036 RESID 982 (A): CA 56.417 56.417 54.852 1.565 RESID 982 (A): CB 19.610 19.610 18.642 0.968 RESID 982 (A): H 8.947 8.947 8.314 0.633 RESID 983 (L): N 119.414 119.414 119.192 0.222 RESID 983 (L): HA 4.430 4.430 4.208 0.222 RESID 983 (L): C 178.652 178.652 178.950 -0.298 RESID 983 (L): CA 57.576 57.576 57.024 0.552 RESID 983 (L): CB 41.370 41.370 41.701 -0.331 RESID 983 (L): H 8.638 8.638 8.609 0.029 RESID 984 (S): N 113.275 113.275 113.368 -0.093 RESID 984 (S): HA 4.690 4.690 4.432 0.258 RESID 984 (S): C 174.726 174.726 175.023 -0.297 RESID 984 (S): CA 59.300 59.300 58.535 0.765 RESID 984 (S): CB 64.400 64.400 63.499 0.901 RESID 984 (S): H 7.736 7.736 7.852 -0.116 RESID 985 (G): N 108.346 108.346 108.224 0.122 RESID 985 (G): C 174.740 174.740 174.024 0.716 RESID 985 (G): CA 45.763 45.763 44.750 1.013 RESID 985 (G): H 7.880 7.880 7.549 0.331 RESID 986 (A): N 123.024 123.024 122.238 0.786 RESID 986 (A): HA 4.390 4.390 4.428 -0.038 RESID 986 (A): C 177.887 177.887 177.230 0.657 RESID 986 (A): CA 53.814 53.814 51.250 2.564 RESID 986 (A): CB 20.400 20.400 19.979 0.421 RESID 986 (A): H 7.790 7.790 7.887 -0.097 RESID 987 (S): N 111.887 111.887 114.938 -3.051 RESID 987 (S): HA 4.730 4.730 4.452 0.278 RESID 987 (S): C 174.429 174.429 173.990 0.439 RESID 987 (S): CA 57.629 57.629 57.916 -0.287 RESID 987 (S): CB 64.309 64.309 63.099 1.210 RESID 987 (S): H 8.810 8.810 8.645 0.165 RESID 988 (D): N 120.053 120.053 122.905 -2.852 RESID 988 (D): HA 4.935 4.935 4.615 0.320 RESID 988 (D): C 173.389 173.389 176.535 -3.146 RESID 988 (D): CA 53.413 53.413 55.033 -1.620 RESID 988 (D): CB 40.160 40.160 40.779 -0.619 RESID 988 (D): H 7.933 7.933 7.936 -0.003 RESID 989 (P): HA 4.320 4.320 4.318 0.002 RESID 989 (P): C 179.464 179.464 178.080 1.384 RESID 989 (P): CA 66.756 66.756 65.591 1.165 RESID 989 (P): CB 32.642 32.642 31.907 0.735 RESID 990 (D): N 118.727 118.727 118.316 0.411 RESID 990 (D): HA 4.587 4.587 4.593 -0.006 RESID 990 (D): C 178.185 178.185 178.367 -0.182 RESID 990 (D): CA 58.127 58.127 57.392 0.735 RESID 990 (D): CB 40.190 40.190 39.836 0.354 RESID 990 (D): H 8.418 8.418 8.851 -0.433 RESID 991 (S): N 121.204 121.204 116.650 4.554 RESID 991 (S): HA 4.278 4.278 4.310 -0.032 RESID 991 (S): CA 64.100 64.100 61.944 2.156 RESID 991 (S): CB 62.832 62.832 63.228 -0.396 RESID 991 (S): H 8.093 8.093 7.816 0.277 RESID 992 (Q): N 119.137 119.137 120.678 -1.541 RESID 992 (Q): HA 4.284 4.284 4.101 0.183 RESID 992 (Q): C 179.621 179.621 178.728 0.893 RESID 992 (Q): CA 59.670 59.670 58.901 0.769 RESID 992 (Q): CB 28.730 28.730 28.308 0.422 RESID 992 (Q): H 8.131 8.131 8.058 0.073 RESID 993 (R): N 122.037 122.037 120.345 1.692 RESID 993 (R): HA 4.174 4.174 4.131 0.043 RESID 993 (R): C 179.465 179.465 178.869 0.596 RESID 993 (R): CA 59.892 59.892 59.541 0.351 RESID 993 (R): CB 30.292 30.292 30.350 -0.058 RESID 993 (R): H 8.345 8.345 8.184 0.161 RESID 994 (Y): N 122.855 122.855 121.338 1.517 RESID 994 (Y): HA 4.600 4.600 4.429 0.171 RESID 994 (Y): C 176.468 176.468 177.457 -0.989 RESID 994 (Y): CA 63.678 63.678 61.367 2.311 RESID 994 (Y): CB 39.300 39.300 38.408 0.892 RESID 994 (Y): H 9.285 9.285 8.451 0.834 RESID 995 (N): N 117.831 117.831 117.852 -0.021 RESID 995 (N): HA 4.549 4.549 4.110 0.439 RESID 995 (N): C 178.763 178.763 177.590 1.173 RESID 995 (N): CA 56.942 56.942 56.325 0.617 RESID 995 (N): CB 38.440 38.440 38.461 -0.021 RESID 995 (N): H 8.678 8.678 8.539 0.139 RESID 996 (A): N 122.157 122.157 123.286 -1.129 RESID 996 (A): HA 4.370 4.370 4.107 0.263 RESID 996 (A): C 179.848 179.848 178.923 0.925 RESID 996 (A): CA 55.317 55.317 55.048 0.269 RESID 996 (A): CB 18.690 18.690 18.190 0.500 RESID 996 (A): H 7.984 7.984 8.178 -0.194 RESID 997 (W): N 123.610 123.610 121.525 2.085 RESID 997 (W): HA 4.381 4.381 4.184 0.197 RESID 997 (W): C 178.383 178.383 177.924 0.459 RESID 997 (W): CA 62.182 62.182 62.049 0.133 RESID 997 (W): CB 29.300 29.300 28.999 0.301 RESID 997 (W): H 8.760 8.760 8.485 0.275 RESID 998 (L): N 120.247 120.247 118.257 1.990 RESID 998 (L): HA 3.570 3.570 3.205 0.365 RESID 998 (L): C 180.003 180.003 178.749 1.254 RESID 998 (L): CA 57.923 57.923 57.616 0.307 RESID 998 (L): CB 42.600 42.600 41.131 1.469 RESID 998 (L): H 9.030 9.030 7.796 1.234 RESID 999 (E): N 118.449 118.449 120.084 -1.635 RESID 999 (E): HA 4.066 4.066 3.967 0.099 RESID 999 (E): C 178.785 178.785 179.034 -0.249 RESID 999 (E): CA 59.473 59.473 59.111 0.361 RESID 999 (E): CB 29.860 29.860 29.309 0.551 RESID 999 (E): H 7.574 7.574 7.617 -0.043 N HA C CA CB H RESID 947 (M): 0.274 0.349 -0.372 -0.263 1.054 0.162 RESID 948 (A): 5.414 0.124 -1.360 -0.656 1.410 0.729 RESID 949 (I): 1.751 0.261 -1.592 -1.436 1.784 -0.536 RESID 950 (A): 8.483 0.469 -0.371 -1.388 2.647 0.004 RESID 951 (L): 0.194 0.282 0.502 0.135 1.563 0.454 RESID 952 (R): 0.797 0.223 0.337 0.022 1.754 1.015 RESID 953 (D): 0.791 0.050 -0.965 -0.307 0.012 0.112 RESID 954 (D): -2.025 0.163 0.335 -1.014 -0.537 0.245 RESID 955 (E): 1.539 0.173 -1.535 0.214 2.589 -0.862 RESID 956 (Y): -0.834 0.063 -0.403 0.911 -0.067 -0.382 RESID 957 (D): -0.251 0.119 -1.029 0.271 0.408 0.177 RESID 958 (E): -0.094 -0.185 ----- 1.740 1.120 0.092 RESID 959 (W): -1.473 -0.339 -1.055 -2.297 -1.366 -0.213 RESID 960 (Q): -3.444 -0.103 0.535 -0.192 1.047 0.038 RESID 961 (D): 0.008 0.202 -0.944 0.232 -0.169 -0.031 RESID 962 (I): 3.295 0.077 0.317 2.588 -1.086 0.948 RESID 963 (I): 0.370 0.216 1.929 -0.261 1.012 -0.112 RESID 964 (R): 0.646 0.217 0.167 -0.274 1.052 -0.430 RESID 965 (D): -0.748 0.414 1.500 0.720 0.485 1.293 RESID 966 (W): 0.853 0.182 0.082 0.076 -1.234 1.767 RESID 967 (R): 2.290 0.208 -0.158 -0.439 -0.461 0.058 RESID 968 (K): 0.297 0.040 -0.311 0.686 0.772 -0.154 RESID 969 (E): 1.950 -0.158 0.368 0.496 -0.544 0.002 RESID 970 (M): 2.897 0.056 1.900 2.030 0.668 -0.598 RESID 971 (T): 6.172 0.153 -0.382 -0.234 1.534 0.814 RESID 972 (V): -0.827 -0.373 -0.755 1.657 0.324 0.431 RESID 973 (Q): -0.517 -0.049 -0.300 -0.121 0.824 -0.287 RESID 974 (Q): -0.841 0.102 1.089 0.388 1.057 0.074 RESID 975 (F): 0.160 0.160 -1.948 0.040 0.706 0.595 RESID 976 (L): -0.718 0.010 1.994 0.073 -0.140 -0.124 RESID 977 (D): 0.075 0.013 -0.408 0.403 0.281 -0.097 RESID 978 (L): 1.749 0.005 -0.794 0.786 0.444 -0.007 RESID 979 (K): -0.232 -0.340 -0.254 0.659 1.211 -0.002 RESID 980 (E): -3.414 0.041 0.985 0.122 0.249 -0.179 RESID 981 (R): 0.584 0.194 0.800 -2.090 -0.415 0.276 RESID 982 (A): 3.322 0.057 2.036 1.565 0.968 0.633 RESID 983 (L): 0.222 0.222 -0.298 0.552 -0.331 0.029 RESID 984 (S): -0.093 0.258 -0.297 0.765 0.901 -0.116 RESID 985 (G): 0.122 ----- 0.716 1.013 ----- 0.331 RESID 986 (A): 0.786 -0.038 0.657 2.564 0.421 -0.097 RESID 987 (S): -3.051 0.278 0.439 -0.287 1.210 0.165 RESID 988 (D): -2.852 0.320 -3.146 -1.620 -0.619 -0.003 RESID 989 (P): ----- 0.002 1.384 1.165 0.735 ----- RESID 990 (D): 0.411 -0.006 -0.182 0.735 0.354 -0.433 RESID 991 (S): 4.554 -0.032 ----- 2.156 -0.396 0.277 RESID 992 (Q): -1.541 0.183 0.893 0.769 0.422 0.073 RESID 993 (R): 1.692 0.043 0.596 0.351 -0.058 0.161 RESID 994 (Y): 1.517 0.171 -0.989 2.311 0.892 0.834 RESID 995 (N): -0.021 0.439 1.173 0.617 -0.021 0.139 RESID 996 (A): -1.129 0.263 0.925 0.269 0.500 -0.194 RESID 997 (W): 2.085 0.197 0.459 0.133 0.301 0.275 RESID 998 (L): 1.990 0.365 1.254 0.307 1.469 1.234 RESID 999 (E): -1.635 0.099 -0.249 0.361 0.551 -0.043 DATA CS_STAT_INFO N RMS: 2.317 ppm Count: 58 Average Difference: -0.501 +/- 2.281 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 61 Average Difference: -0.122 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 58 Average Difference: -0.062 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 60 Average Difference: -0.331 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 59 Average Difference: -0.498 +/- 0.818 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 59 Average Difference: -0.139 +/- 0.508 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.013 0.387 RESID 946 (A): C 177.730 177.730 177.687 0.043 RESID 946 (A): CA 52.945 52.945 52.750 0.195 RESID 946 (A): CB 19.770 19.770 19.455 0.315 RESID 946 (A): H 8.480 8.480 8.124 0.356 RESID 947 (M): N 119.619 119.619 120.212 -0.593 RESID 947 (M): HA 4.520 4.520 4.266 0.254 RESID 947 (M): C 175.878 175.878 177.129 -1.251 RESID 947 (M): CA 55.676 55.676 55.445 0.231 RESID 947 (M): CB 33.450 33.450 31.951 1.499 RESID 947 (M): H 8.468 8.468 8.345 0.123 RESID 948 (A): N 125.737 125.737 123.405 2.332 RESID 948 (A): HA 4.167 4.167 4.108 0.059 RESID 948 (A): C 177.203 177.203 177.785 -0.582 RESID 948 (A): CA 52.810 52.810 54.247 -1.437 RESID 948 (A): CB 19.522 19.522 19.000 0.522 RESID 948 (A): H 8.432 8.432 7.511 0.921 RESID 949 (I): N 119.982 119.982 113.213 6.769 RESID 949 (I): HA 4.200 4.200 4.355 -0.155 RESID 949 (I): C 175.237 175.237 174.364 0.873 RESID 949 (I): CA 61.400 61.400 60.536 0.864 RESID 949 (I): CB 39.460 39.460 40.330 -0.870 RESID 949 (I): H 8.049 8.049 7.837 0.212 RESID 950 (A): N 127.463 127.463 125.345 2.118 RESID 950 (A): HA 4.510 4.510 4.468 0.042 RESID 950 (A): C 176.693 176.693 176.692 0.001 RESID 950 (A): CA 52.091 52.091 51.982 0.109 RESID 950 (A): CB 20.060 20.060 19.469 0.591 RESID 950 (A): H 8.286 8.286 8.289 -0.003 RESID 951 (L): N 120.899 120.899 121.751 -0.852 RESID 951 (L): HA 4.600 4.600 4.419 0.181 RESID 951 (L): C 177.680 177.680 176.689 0.991 RESID 951 (L): CA 54.601 54.601 54.524 0.077 RESID 951 (L): CB 44.200 44.200 42.555 1.645 RESID 951 (L): H 8.098 8.098 7.918 0.180 RESID 952 (R): N 122.793 122.793 123.219 -0.426 RESID 952 (R): HA 4.557 4.557 4.300 0.257 RESID 952 (R): C 177.543 177.543 177.385 0.158 RESID 952 (R): CA 56.276 56.276 56.201 0.075 RESID 952 (R): CB 32.830 32.830 31.100 1.730 RESID 952 (R): H 9.312 9.312 8.429 0.883 RESID 953 (D): N 122.129 122.129 120.640 1.489 RESID 953 (D): HA 4.490 4.490 4.406 0.084 RESID 953 (D): C 177.472 177.472 178.085 -0.613 RESID 953 (D): CA 58.086 58.086 57.889 0.197 RESID 953 (D): CB 40.480 40.480 40.563 -0.083 RESID 953 (D): H 8.959 8.959 8.836 0.123 RESID 954 (D): N 116.531 116.531 118.373 -1.842 RESID 954 (D): HA 4.630 4.630 4.495 0.135 RESID 954 (D): C 178.707 178.707 178.584 0.123 RESID 954 (D): CA 56.901 56.901 57.165 -0.264 RESID 954 (D): CB 40.100 40.100 40.245 -0.145 RESID 954 (D): H 8.776 8.776 8.566 0.210 RESID 955 (E): N 121.514 121.514 120.502 1.012 RESID 955 (E): HA 4.550 4.550 4.290 0.260 RESID 955 (E): C 177.302 177.302 179.050 -1.748 RESID 955 (E): CA 59.319 59.319 59.086 0.233 RESID 955 (E): CB 31.840 31.840 29.317 2.522 RESID 955 (E): H 7.692 7.692 8.591 -0.899 RESID 956 (Y): N 120.780 120.780 121.587 -0.807 RESID 956 (Y): HA 4.290 4.290 4.261 0.029 RESID 956 (Y): C 177.098 177.098 177.520 -0.422 RESID 956 (Y): CA 62.950 62.950 62.142 0.808 RESID 956 (Y): CB 38.412 38.412 38.605 -0.193 RESID 956 (Y): H 8.425 8.425 8.943 -0.518 RESID 957 (D): N 118.102 118.102 118.467 -0.365 RESID 957 (D): HA 4.370 4.370 4.361 0.009 RESID 957 (D): C 177.919 177.919 178.709 -0.790 RESID 957 (D): CA 57.654 57.654 57.594 0.060 RESID 957 (D): CB 40.531 40.531 40.220 0.311 RESID 957 (D): H 8.169 8.169 8.020 0.149 RESID 958 (E): N 121.150 121.150 121.806 -0.656 RESID 958 (E): HA 4.060 4.060 4.188 -0.128 RESID 958 (E): CA 61.110 61.110 59.327 1.783 RESID 958 (E): CB 30.830 30.830 29.870 0.960 RESID 958 (E): H 7.782 7.782 7.636 0.146 RESID 959 (W): N 120.489 120.489 121.921 -1.432 RESID 959 (W): HA 3.369 3.369 3.728 -0.359 RESID 959 (W): C 176.651 176.651 178.104 -1.453 RESID 959 (W): CA 58.791 58.791 61.060 -2.269 RESID 959 (W): CB 27.770 27.770 29.160 -1.390 RESID 959 (W): H 8.089 8.089 8.356 -0.267 RESID 960 (Q): N 113.509 113.509 116.192 -2.683 RESID 960 (Q): HA 3.120 3.120 3.276 -0.155 RESID 960 (Q): C 179.089 179.089 178.560 0.529 RESID 960 (Q): CA 58.331 58.331 58.566 -0.235 RESID 960 (Q): CB 28.470 28.470 27.538 0.931 RESID 960 (Q): H 7.946 7.946 7.816 0.130 RESID 961 (D): N 120.534 120.534 120.996 -0.462 RESID 961 (D): HA 4.520 4.520 4.363 0.157 RESID 961 (D): C 177.660 177.660 178.696 -1.036 RESID 961 (D): CA 57.459 57.459 57.282 0.177 RESID 961 (D): CB 40.370 40.370 40.599 -0.229 RESID 961 (D): H 8.253 8.253 8.122 0.131 RESID 962 (I): N 124.280 124.280 120.572 3.708 RESID 962 (I): HA 3.070 3.070 2.770 0.300 RESID 962 (I): C 177.301 177.301 177.003 0.298 RESID 962 (I): CA 66.100 66.100 63.988 2.112 RESID 962 (I): CB 36.770 36.770 37.549 -0.779 RESID 962 (I): H 8.600 8.600 7.854 0.746 RESID 963 (I): N 121.368 121.368 119.950 1.418 RESID 963 (I): HA 3.860 3.860 3.537 0.323 RESID 963 (I): C 179.751 179.751 177.303 2.448 RESID 963 (I): CA 65.109 65.109 65.418 -0.309 RESID 963 (I): CB 38.490 38.490 37.228 1.262 RESID 963 (I): H 7.377 7.377 7.401 -0.024 RESID 964 (R): N 119.627 119.627 119.486 0.141 RESID 964 (R): HA 4.070 4.070 3.819 0.251 RESID 964 (R): C 179.065 179.065 178.696 0.369 RESID 964 (R): CA 59.154 59.154 59.663 -0.509 RESID 964 (R): CB 30.800 30.800 29.832 0.968 RESID 964 (R): H 7.209 7.209 7.657 -0.448 RESID 965 (D): N 119.847 119.847 120.601 -0.754 RESID 965 (D): HA 4.620 4.620 4.264 0.356 RESID 965 (D): C 178.787 178.787 177.130 1.657 RESID 965 (D): CA 57.417 57.417 56.392 1.025 RESID 965 (D): CB 40.615 40.615 40.042 0.573 RESID 965 (D): H 9.098 9.098 7.683 1.415 RESID 966 (W): N 118.678 118.678 116.680 1.998 RESID 966 (W): HA 4.740 4.740 4.462 0.278 RESID 966 (W): C 176.094 176.094 175.758 0.336 RESID 966 (W): CA 56.843 56.843 56.930 -0.087 RESID 966 (W): CB 28.600 28.600 29.719 -1.119 RESID 966 (W): H 9.253 9.253 7.196 2.057 RESID 967 (R): N 116.998 116.998 116.367 0.631 RESID 967 (R): HA 4.030 4.030 3.964 0.066 RESID 967 (R): C 174.965 174.965 175.584 -0.619 RESID 967 (R): CA 57.006 57.006 57.301 -0.295 RESID 967 (R): CB 26.966 26.966 27.238 -0.272 RESID 967 (R): H 7.762 7.762 7.726 0.036 RESID 968 (K): N 117.708 117.708 116.973 0.735 RESID 968 (K): HA 4.640 4.640 4.486 0.154 RESID 968 (K): C 174.258 174.258 174.389 -0.131 RESID 968 (K): CA 55.239 55.239 54.959 0.280 RESID 968 (K): CB 36.114 36.114 34.232 1.882 RESID 968 (K): H 7.462 7.462 7.567 -0.105 RESID 969 (E): N 123.352 123.352 120.746 2.606 RESID 969 (E): HA 4.167 4.167 4.437 -0.270 RESID 969 (E): C 175.962 175.962 174.825 1.137 RESID 969 (E): CA 57.146 57.146 56.057 1.089 RESID 969 (E): CB 29.500 29.500 31.153 -1.653 RESID 969 (E): H 8.559 8.559 8.323 0.236 RESID 970 (M): N 121.247 121.247 120.503 0.744 RESID 970 (M): HA 4.920 4.920 5.039 -0.119 RESID 970 (M): C 176.884 176.884 174.540 2.344 RESID 970 (M): CA 55.546 55.546 54.552 0.994 RESID 970 (M): CB 36.772 36.772 35.890 0.882 RESID 970 (M): H 7.314 7.314 8.047 -0.733 RESID 971 (T): N 118.284 118.284 109.624 8.660 RESID 971 (T): HA 4.740 4.740 4.892 -0.152 RESID 971 (T): C 175.112 175.112 174.623 0.489 RESID 971 (T): CA 61.582 61.582 60.583 0.999 RESID 971 (T): CB 71.203 71.203 71.580 -0.377 RESID 971 (T): H 9.129 9.129 8.074 1.055 RESID 972 (V): N 121.240 121.240 122.171 -0.931 RESID 972 (V): HA 2.730 2.730 3.080 -0.350 RESID 972 (V): C 177.014 177.014 177.799 -0.785 RESID 972 (V): CA 67.110 67.110 66.182 0.928 RESID 972 (V): CB 31.300 31.300 31.026 0.273 RESID 972 (V): H 8.745 8.745 8.402 0.343 RESID 973 (Q): N 117.672 117.672 117.650 0.022 RESID 973 (Q): HA 3.830 3.830 3.874 -0.044 RESID 973 (Q): C 178.206 178.206 178.506 -0.300 RESID 973 (Q): CA 59.480 59.480 59.563 -0.083 RESID 973 (Q): CB 28.920 28.920 27.838 1.082 RESID 973 (Q): H 8.179 8.179 8.712 -0.533 RESID 974 (Q): N 118.023 118.023 119.504 -1.481 RESID 974 (Q): HA 4.090 4.090 4.042 0.048 RESID 974 (Q): C 179.457 179.457 178.354 1.103 RESID 974 (Q): CA 59.123 59.123 58.888 0.235 RESID 974 (Q): CB 29.150 29.150 28.163 0.987 RESID 974 (Q): H 7.797 7.797 7.629 0.168 RESID 975 (F): N 121.801 121.801 121.253 0.548 RESID 975 (F): HA 4.350 4.350 4.207 0.143 RESID 975 (F): C 175.313 175.313 177.243 -1.930 RESID 975 (F): CA 60.973 60.973 60.532 0.441 RESID 975 (F): CB 39.715 39.715 39.040 0.675 RESID 975 (F): H 8.290 8.290 7.908 0.382 RESID 976 (L): N 119.703 119.703 120.683 -0.980 RESID 976 (L): HA 3.524 3.524 3.591 -0.067 RESID 976 (L): C 180.091 180.091 178.326 1.765 RESID 976 (L): CA 58.014 58.014 57.859 0.155 RESID 976 (L): CB 41.427 41.427 41.288 0.138 RESID 976 (L): H 8.538 8.538 8.727 -0.189 RESID 977 (D): N 119.392 119.392 119.440 -0.048 RESID 977 (D): HA 4.310 4.310 4.354 -0.044 RESID 977 (D): C 178.035 178.035 178.406 -0.371 RESID 977 (D): CA 57.444 57.444 56.870 0.574 RESID 977 (D): CB 41.102 41.102 40.862 0.240 RESID 977 (D): H 8.274 8.274 8.314 -0.040 RESID 978 (L): N 122.575 122.575 121.062 1.513 RESID 978 (L): HA 3.950 3.950 4.032 -0.082 RESID 978 (L): C 176.975 176.975 178.135 -1.160 RESID 978 (L): CA 58.390 58.390 57.784 0.606 RESID 978 (L): CB 42.100 42.100 41.836 0.264 RESID 978 (L): H 7.648 7.648 7.955 -0.307 RESID 979 (K): N 118.441 118.441 118.253 0.188 RESID 979 (K): HA 3.180 3.180 4.012 -0.832 RESID 979 (K): C 177.972 177.972 178.350 -0.378 RESID 979 (K): CA 60.160 60.160 59.680 0.480 RESID 979 (K): CB 32.600 32.600 31.471 1.129 RESID 979 (K): H 7.958 7.958 8.371 -0.413 RESID 980 (E): N 117.008 117.008 120.955 -3.947 RESID 980 (E): HA 3.960 3.960 3.944 0.016 RESID 980 (E): C 180.050 180.050 179.082 0.968 RESID 980 (E): CA 59.658 59.658 59.602 0.056 RESID 980 (E): CB 29.684 29.684 29.423 0.261 RESID 980 (E): H 7.994 7.994 7.979 0.015 RESID 981 (R): N 119.530 119.530 118.730 0.800 RESID 981 (R): HA 4.180 4.180 4.085 0.095 RESID 981 (R): C 179.556 179.556 178.893 0.663 RESID 981 (R): CA 56.930 56.930 59.127 -2.197 RESID 981 (R): CB 29.750 29.750 30.335 -0.585 RESID 981 (R): H 8.159 8.159 7.895 0.264 RESID 982 (A): N 126.163 126.163 123.163 3.000 RESID 982 (A): HA 4.250 4.250 4.232 0.018 RESID 982 (A): C 182.415 182.415 180.451 1.964 RESID 982 (A): CA 56.417 56.417 54.931 1.486 RESID 982 (A): CB 19.610 19.610 18.753 0.857 RESID 982 (A): H 8.947 8.947 8.487 0.460 RESID 983 (L): N 119.414 119.414 119.476 -0.062 RESID 983 (L): HA 4.430 4.430 4.195 0.235 RESID 983 (L): C 178.652 178.652 178.788 -0.136 RESID 983 (L): CA 57.576 57.576 57.005 0.571 RESID 983 (L): CB 41.370 41.370 41.813 -0.443 RESID 983 (L): H 8.638 8.638 8.711 -0.073 RESID 984 (S): N 113.275 113.275 112.939 0.336 RESID 984 (S): HA 4.690 4.690 4.408 0.282 RESID 984 (S): C 174.726 174.726 175.414 -0.688 RESID 984 (S): CA 59.300 59.300 58.583 0.717 RESID 984 (S): CB 64.400 64.400 63.834 0.566 RESID 984 (S): H 7.736 7.736 7.876 -0.140 RESID 985 (G): N 108.346 108.346 109.417 -1.071 RESID 985 (G): C 174.740 174.740 174.141 0.599 RESID 985 (G): CA 45.763 45.763 44.669 1.094 RESID 985 (G): H 7.880 7.880 7.573 0.307 RESID 986 (A): N 123.024 123.024 122.260 0.764 RESID 986 (A): HA 4.390 4.390 4.400 -0.010 RESID 986 (A): C 177.887 177.887 176.992 0.895 RESID 986 (A): CA 53.814 53.814 51.699 2.115 RESID 986 (A): CB 20.400 20.400 19.969 0.431 RESID 986 (A): H 7.790 7.790 7.847 -0.057 RESID 987 (S): N 111.887 111.887 114.592 -2.705 RESID 987 (S): HA 4.730 4.730 4.418 0.312 RESID 987 (S): C 174.429 174.429 174.184 0.245 RESID 987 (S): CA 57.629 57.629 57.808 -0.179 RESID 987 (S): CB 64.309 64.309 63.844 0.465 RESID 987 (S): H 8.810 8.810 8.198 0.612 RESID 988 (D): N 120.053 120.053 121.525 -1.472 RESID 988 (D): HA 4.935 4.935 4.645 0.290 RESID 988 (D): C 173.389 173.389 176.287 -2.898 RESID 988 (D): CA 53.413 53.413 53.218 0.195 RESID 988 (D): CB 40.160 40.160 41.273 -1.113 RESID 988 (D): H 7.933 7.933 7.730 0.203 RESID 989 (P): HA 4.320 4.320 4.207 0.113 RESID 989 (P): C 179.464 179.464 177.991 1.473 RESID 989 (P): CA 66.756 66.756 65.544 1.212 RESID 989 (P): CB 32.642 32.642 31.877 0.765 RESID 990 (D): N 118.727 118.727 118.058 0.669 RESID 990 (D): HA 4.587 4.587 4.652 -0.065 RESID 990 (D): C 178.185 178.185 179.036 -0.851 RESID 990 (D): CA 58.127 58.127 57.472 0.655 RESID 990 (D): CB 40.190 40.190 40.020 0.170 RESID 990 (D): H 8.418 8.418 8.642 -0.224 RESID 991 (S): N 121.204 121.204 116.705 4.499 RESID 991 (S): HA 4.278 4.278 4.401 -0.123 RESID 991 (S): CA 64.100 64.100 62.032 2.068 RESID 991 (S): CB 62.832 62.832 63.162 -0.330 RESID 991 (S): H 8.093 8.093 8.855 -0.762 RESID 992 (Q): N 119.137 119.137 120.795 -1.658 RESID 992 (Q): HA 4.284 4.284 4.083 0.201 RESID 992 (Q): C 179.621 179.621 178.744 0.877 RESID 992 (Q): CA 59.670 59.670 58.885 0.785 RESID 992 (Q): CB 28.730 28.730 28.309 0.421 RESID 992 (Q): H 8.131 8.131 7.993 0.138 RESID 993 (R): N 122.037 122.037 120.557 1.480 RESID 993 (R): HA 4.174 4.174 4.120 0.054 RESID 993 (R): C 179.465 179.465 178.858 0.607 RESID 993 (R): CA 59.892 59.892 59.553 0.339 RESID 993 (R): CB 30.292 30.292 30.302 -0.010 RESID 993 (R): H 8.345 8.345 8.308 0.037 RESID 994 (Y): N 122.855 122.855 121.650 1.205 RESID 994 (Y): HA 4.600 4.600 4.355 0.245 RESID 994 (Y): C 176.468 176.468 177.515 -1.047 RESID 994 (Y): CA 63.678 63.678 59.704 3.974 RESID 994 (Y): CB 39.300 39.300 38.262 1.038 RESID 994 (Y): H 9.285 9.285 8.535 0.750 RESID 995 (N): N 117.831 117.831 117.941 -0.110 RESID 995 (N): HA 4.549 4.549 4.012 0.537 RESID 995 (N): C 178.763 178.763 177.500 1.263 RESID 995 (N): CA 56.942 56.942 56.969 -0.027 RESID 995 (N): CB 38.440 38.440 38.236 0.204 RESID 995 (N): H 8.678 8.678 8.313 0.365 RESID 996 (A): N 122.157 122.157 124.195 -2.038 RESID 996 (A): HA 4.370 4.370 4.139 0.231 RESID 996 (A): C 179.848 179.848 179.142 0.706 RESID 996 (A): CA 55.317 55.317 54.912 0.405 RESID 996 (A): CB 18.690 18.690 18.564 0.126 RESID 996 (A): H 7.984 7.984 8.181 -0.197 RESID 997 (W): N 123.610 123.610 121.452 2.158 RESID 997 (W): HA 4.381 4.381 4.243 0.138 RESID 997 (W): C 178.383 178.383 177.601 0.782 RESID 997 (W): CA 62.182 62.182 62.238 -0.056 RESID 997 (W): CB 29.300 29.300 29.209 0.091 RESID 997 (W): H 8.760 8.760 8.450 0.310 RESID 998 (L): N 120.247 120.247 118.095 2.152 RESID 998 (L): HA 3.570 3.570 3.420 0.150 RESID 998 (L): C 180.003 180.003 178.770 1.233 RESID 998 (L): CA 57.923 57.923 57.912 0.011 RESID 998 (L): CB 42.600 42.600 41.385 1.215 RESID 998 (L): H 9.030 9.030 8.066 0.964 RESID 999 (E): N 118.449 118.449 120.406 -1.957 RESID 999 (E): HA 4.066 4.066 3.939 0.127 RESID 999 (E): C 178.785 178.785 179.064 -0.279 RESID 999 (E): CA 59.473 59.473 59.608 -0.135 RESID 999 (E): CB 29.860 29.860 29.587 0.273 RESID 999 (E): H 7.574 7.574 7.746 -0.172 N HA C CA CB H RESID 947 (M): -0.593 0.254 -1.251 0.231 1.499 0.123 RESID 948 (A): 2.332 0.059 -0.582 -1.437 0.522 0.921 RESID 949 (I): 6.769 -0.155 0.873 0.864 -0.870 0.212 RESID 950 (A): 2.118 0.042 0.001 0.109 0.591 -0.003 RESID 951 (L): -0.852 0.181 0.991 0.077 1.645 0.180 RESID 952 (R): -0.426 0.257 0.158 0.075 1.730 0.883 RESID 953 (D): 1.489 0.084 -0.613 0.197 -0.083 0.123 RESID 954 (D): -1.842 0.135 0.123 -0.264 -0.145 0.210 RESID 955 (E): 1.012 0.260 -1.748 0.233 2.522 -0.899 RESID 956 (Y): -0.807 0.029 -0.422 0.808 -0.193 -0.518 RESID 957 (D): -0.365 0.009 -0.790 0.060 0.311 0.149 RESID 958 (E): -0.656 -0.128 ----- 1.783 0.960 0.146 RESID 959 (W): -1.432 -0.359 -1.453 -2.269 -1.390 -0.267 RESID 960 (Q): -2.683 -0.155 0.529 -0.235 0.931 0.130 RESID 961 (D): -0.462 0.157 -1.036 0.177 -0.229 0.131 RESID 962 (I): 3.708 0.300 0.298 2.112 -0.779 0.746 RESID 963 (I): 1.418 0.323 2.448 -0.309 1.262 -0.024 RESID 964 (R): 0.141 0.251 0.369 -0.509 0.968 -0.448 RESID 965 (D): -0.754 0.356 1.657 1.025 0.573 1.415 RESID 966 (W): 1.998 0.278 0.336 -0.087 -1.119 2.057 RESID 967 (R): 0.631 0.066 -0.619 -0.295 -0.272 0.036 RESID 968 (K): 0.735 0.154 -0.131 0.280 1.882 -0.105 RESID 969 (E): 2.606 -0.270 1.137 1.089 -1.653 0.236 RESID 970 (M): 0.744 -0.119 2.344 0.994 0.882 -0.733 RESID 971 (T): 8.660 -0.152 0.489 0.999 -0.377 1.055 RESID 972 (V): -0.931 -0.350 -0.785 0.928 0.273 0.343 RESID 973 (Q): 0.022 -0.044 -0.300 -0.083 1.082 -0.533 RESID 974 (Q): -1.481 0.048 1.103 0.235 0.987 0.168 RESID 975 (F): 0.548 0.143 -1.930 0.441 0.675 0.382 RESID 976 (L): -0.980 -0.067 1.765 0.155 0.138 -0.189 RESID 977 (D): -0.048 -0.044 -0.371 0.574 0.240 -0.040 RESID 978 (L): 1.513 -0.082 -1.160 0.606 0.264 -0.307 RESID 979 (K): 0.188 -0.832 -0.378 0.480 1.129 -0.413 RESID 980 (E): -3.947 0.016 0.968 0.056 0.261 0.015 RESID 981 (R): 0.800 0.095 0.663 -2.197 -0.585 0.264 RESID 982 (A): 3.000 0.018 1.964 1.486 0.857 0.460 RESID 983 (L): -0.062 0.235 -0.136 0.571 -0.443 -0.073 RESID 984 (S): 0.336 0.282 -0.688 0.717 0.566 -0.140 RESID 985 (G): -1.071 ----- 0.599 1.094 ----- 0.307 RESID 986 (A): 0.764 -0.010 0.895 2.115 0.431 -0.057 RESID 987 (S): -2.705 0.312 0.245 -0.179 0.465 0.612 RESID 988 (D): -1.472 0.290 -2.898 0.195 -1.113 0.203 RESID 989 (P): ----- 0.113 1.473 1.212 0.765 ----- RESID 990 (D): 0.669 -0.065 -0.851 0.655 0.170 -0.224 RESID 991 (S): 4.499 -0.123 ----- 2.068 -0.330 -0.762 RESID 992 (Q): -1.658 0.201 0.877 0.785 0.421 0.138 RESID 993 (R): 1.480 0.054 0.607 0.339 -0.010 0.037 RESID 994 (Y): 1.205 0.245 -1.047 3.974 1.038 0.750 RESID 995 (N): -0.110 0.537 1.263 -0.027 0.204 0.365 RESID 996 (A): -2.038 0.231 0.706 0.405 0.126 -0.197 RESID 997 (W): 2.158 0.138 0.782 -0.056 0.091 0.310 RESID 998 (L): 2.152 0.150 1.233 0.011 1.215 0.964 RESID 999 (E): -1.957 0.127 -0.279 -0.135 0.273 -0.172 DATA CS_STAT_INFO N RMS: 2.227 ppm Count: 58 Average Difference: -0.366 +/- 2.216 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 61 Average Difference: -0.090 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 58 Average Difference: -0.143 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 60 Average Difference: -0.418 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 59 Average Difference: -0.349 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 59 Average Difference: -0.122 +/- 0.530 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.501 -0.101 RESID 946 (A): C 177.730 177.730 177.625 0.105 RESID 946 (A): CA 52.945 52.945 51.976 0.969 RESID 946 (A): CB 19.770 19.770 19.488 0.282 RESID 946 (A): H 8.480 8.480 8.263 0.217 RESID 947 (M): N 119.619 119.619 121.946 -2.327 RESID 947 (M): HA 4.520 4.520 4.380 0.140 RESID 947 (M): C 175.878 175.878 177.441 -1.563 RESID 947 (M): CA 55.676 55.676 56.031 -0.355 RESID 947 (M): CB 33.450 33.450 32.767 0.683 RESID 947 (M): H 8.468 8.468 8.732 -0.264 RESID 948 (A): N 125.737 125.737 124.620 1.117 RESID 948 (A): HA 4.167 4.167 4.266 -0.099 RESID 948 (A): C 177.203 177.203 177.815 -0.612 RESID 948 (A): CA 52.810 52.810 52.608 0.203 RESID 948 (A): CB 19.522 19.522 16.703 2.818 RESID 948 (A): H 8.432 8.432 8.496 -0.064 RESID 949 (I): N 119.982 119.982 116.431 3.551 RESID 949 (I): HA 4.200 4.200 3.883 0.317 RESID 949 (I): C 175.237 175.237 176.766 -1.529 RESID 949 (I): CA 61.400 61.400 62.120 -0.720 RESID 949 (I): CB 39.460 39.460 37.802 1.658 RESID 949 (I): H 8.049 8.049 7.472 0.577 RESID 950 (A): N 127.463 127.463 121.903 5.560 RESID 950 (A): HA 4.510 4.510 3.981 0.529 RESID 950 (A): C 176.693 176.693 176.856 -0.163 RESID 950 (A): CA 52.091 52.091 52.451 -0.360 RESID 950 (A): CB 20.060 20.060 18.010 2.050 RESID 950 (A): H 8.286 8.286 7.935 0.351 RESID 951 (L): N 120.899 120.899 114.922 5.977 RESID 951 (L): HA 4.600 4.600 3.998 0.602 RESID 951 (L): C 177.680 177.680 176.694 0.986 RESID 951 (L): CA 54.601 54.601 55.719 -1.119 RESID 951 (L): CB 44.200 44.200 42.411 1.789 RESID 951 (L): H 8.098 8.098 8.058 0.040 RESID 952 (R): N 122.793 122.793 119.065 3.728 RESID 952 (R): HA 4.557 4.557 4.272 0.285 RESID 952 (R): C 177.543 177.543 177.142 0.401 RESID 952 (R): CA 56.276 56.276 56.112 0.164 RESID 952 (R): CB 32.830 32.830 30.815 2.015 RESID 952 (R): H 9.312 9.312 8.297 1.015 RESID 953 (D): N 122.129 122.129 121.939 0.190 RESID 953 (D): HA 4.490 4.490 4.462 0.028 RESID 953 (D): C 177.472 177.472 178.455 -0.983 RESID 953 (D): CA 58.086 58.086 58.157 -0.071 RESID 953 (D): CB 40.480 40.480 40.394 0.086 RESID 953 (D): H 8.959 8.959 8.891 0.068 RESID 954 (D): N 116.531 116.531 118.774 -2.243 RESID 954 (D): HA 4.630 4.630 4.423 0.207 RESID 954 (D): C 178.707 178.707 178.309 0.398 RESID 954 (D): CA 56.901 56.901 57.969 -1.068 RESID 954 (D): CB 40.100 40.100 40.636 -0.536 RESID 954 (D): H 8.776 8.776 8.616 0.160 RESID 955 (E): N 121.514 121.514 119.566 1.948 RESID 955 (E): HA 4.550 4.550 4.276 0.274 RESID 955 (E): C 177.302 177.302 178.623 -1.321 RESID 955 (E): CA 59.319 59.319 59.289 0.030 RESID 955 (E): CB 31.840 31.840 29.310 2.530 RESID 955 (E): H 7.692 7.692 8.731 -1.039 RESID 956 (Y): N 120.780 120.780 121.594 -0.814 RESID 956 (Y): HA 4.290 4.290 4.253 0.037 RESID 956 (Y): C 177.098 177.098 177.524 -0.426 RESID 956 (Y): CA 62.950 62.950 61.937 1.013 RESID 956 (Y): CB 38.412 38.412 38.615 -0.203 RESID 956 (Y): H 8.425 8.425 8.939 -0.514 RESID 957 (D): N 118.102 118.102 118.356 -0.254 RESID 957 (D): HA 4.370 4.370 4.226 0.144 RESID 957 (D): C 177.919 177.919 178.644 -0.725 RESID 957 (D): CA 57.654 57.654 57.209 0.445 RESID 957 (D): CB 40.531 40.531 40.545 -0.014 RESID 957 (D): H 8.169 8.169 7.975 0.194 RESID 958 (E): N 121.150 121.150 121.613 -0.463 RESID 958 (E): HA 4.060 4.060 4.221 -0.161 RESID 958 (E): CA 61.110 61.110 59.371 1.739 RESID 958 (E): CB 30.830 30.830 29.661 1.169 RESID 958 (E): H 7.782 7.782 7.646 0.136 RESID 959 (W): N 120.489 120.489 121.681 -1.192 RESID 959 (W): HA 3.369 3.369 3.448 -0.079 RESID 959 (W): C 176.651 176.651 177.935 -1.284 RESID 959 (W): CA 58.791 58.791 60.672 -1.881 RESID 959 (W): CB 27.770 27.770 28.962 -1.192 RESID 959 (W): H 8.089 8.089 8.372 -0.283 RESID 960 (Q): N 113.509 113.509 116.115 -2.606 RESID 960 (Q): HA 3.120 3.120 3.178 -0.058 RESID 960 (Q): C 179.089 179.089 178.568 0.521 RESID 960 (Q): CA 58.331 58.331 58.548 -0.217 RESID 960 (Q): CB 28.470 28.470 27.324 1.146 RESID 960 (Q): H 7.946 7.946 7.758 0.188 RESID 961 (D): N 120.534 120.534 120.384 0.150 RESID 961 (D): HA 4.520 4.520 4.344 0.176 RESID 961 (D): C 177.660 177.660 178.728 -1.068 RESID 961 (D): CA 57.459 57.459 57.160 0.299 RESID 961 (D): CB 40.370 40.370 40.492 -0.122 RESID 961 (D): H 8.253 8.253 7.848 0.405 RESID 962 (I): N 124.280 124.280 120.886 3.394 RESID 962 (I): HA 3.070 3.070 3.105 -0.035 RESID 962 (I): C 177.301 177.301 176.718 0.583 RESID 962 (I): CA 66.100 66.100 63.169 2.932 RESID 962 (I): CB 36.770 36.770 37.805 -1.035 RESID 962 (I): H 8.600 8.600 7.625 0.975 RESID 963 (I): N 121.368 121.368 121.016 0.352 RESID 963 (I): HA 3.860 3.860 3.626 0.234 RESID 963 (I): C 179.751 179.751 177.858 1.893 RESID 963 (I): CA 65.109 65.109 65.384 -0.275 RESID 963 (I): CB 38.490 38.490 37.459 1.031 RESID 963 (I): H 7.377 7.377 7.530 -0.153 RESID 964 (R): N 119.627 119.627 118.934 0.693 RESID 964 (R): HA 4.070 4.070 3.831 0.239 RESID 964 (R): C 179.065 179.065 178.516 0.549 RESID 964 (R): CA 59.154 59.154 59.370 -0.216 RESID 964 (R): CB 30.800 30.800 29.963 0.837 RESID 964 (R): H 7.209 7.209 7.574 -0.365 RESID 965 (D): N 119.847 119.847 119.614 0.233 RESID 965 (D): HA 4.620 4.620 4.238 0.382 RESID 965 (D): C 178.787 178.787 177.113 1.674 RESID 965 (D): CA 57.417 57.417 56.230 1.187 RESID 965 (D): CB 40.615 40.615 40.100 0.515 RESID 965 (D): H 9.098 9.098 7.623 1.475 RESID 966 (W): N 118.678 118.678 116.488 2.190 RESID 966 (W): HA 4.740 4.740 4.493 0.247 RESID 966 (W): C 176.094 176.094 175.648 0.446 RESID 966 (W): CA 56.843 56.843 56.717 0.126 RESID 966 (W): CB 28.600 28.600 29.528 -0.928 RESID 966 (W): H 9.253 9.253 7.181 2.072 RESID 967 (R): N 116.998 116.998 114.473 2.525 RESID 967 (R): HA 4.030 4.030 3.924 0.106 RESID 967 (R): C 174.965 174.965 175.554 -0.589 RESID 967 (R): CA 57.006 57.006 57.403 -0.397 RESID 967 (R): CB 26.966 26.966 27.502 -0.536 RESID 967 (R): H 7.762 7.762 7.523 0.239 RESID 968 (K): N 117.708 117.708 117.315 0.393 RESID 968 (K): HA 4.640 4.640 4.588 0.052 RESID 968 (K): C 174.258 174.258 174.422 -0.164 RESID 968 (K): CA 55.239 55.239 54.434 0.805 RESID 968 (K): CB 36.114 36.114 35.244 0.870 RESID 968 (K): H 7.462 7.462 7.607 -0.145 RESID 969 (E): N 123.352 123.352 122.104 1.248 RESID 969 (E): HA 4.167 4.167 4.274 -0.107 RESID 969 (E): C 175.962 175.962 175.734 0.228 RESID 969 (E): CA 57.146 57.146 57.018 0.128 RESID 969 (E): CB 29.500 29.500 30.247 -0.747 RESID 969 (E): H 8.559 8.559 8.450 0.109 RESID 970 (M): N 121.247 121.247 122.744 -1.497 RESID 970 (M): HA 4.920 4.920 4.877 0.043 RESID 970 (M): C 176.884 176.884 174.636 2.248 RESID 970 (M): CA 55.546 55.546 54.022 1.524 RESID 970 (M): CB 36.772 36.772 35.641 1.131 RESID 970 (M): H 7.314 7.314 7.924 -0.610 RESID 971 (T): N 118.284 118.284 109.542 8.742 RESID 971 (T): HA 4.740 4.740 4.858 -0.118 RESID 971 (T): C 175.112 175.112 175.660 -0.548 RESID 971 (T): CA 61.582 61.582 60.611 0.971 RESID 971 (T): CB 71.203 71.203 71.263 -0.060 RESID 971 (T): H 9.129 9.129 8.110 1.019 RESID 972 (V): N 121.240 121.240 122.776 -1.536 RESID 972 (V): HA 2.730 2.730 3.127 -0.397 RESID 972 (V): C 177.014 177.014 177.878 -0.864 RESID 972 (V): CA 67.110 67.110 65.594 1.516 RESID 972 (V): CB 31.300 31.300 31.363 -0.063 RESID 972 (V): H 8.745 8.745 8.553 0.192 RESID 973 (Q): N 117.672 117.672 118.147 -0.475 RESID 973 (Q): HA 3.830 3.830 3.859 -0.029 RESID 973 (Q): C 178.206 178.206 178.557 -0.351 RESID 973 (Q): CA 59.480 59.480 59.648 -0.168 RESID 973 (Q): CB 28.920 28.920 28.039 0.881 RESID 973 (Q): H 8.179 8.179 8.549 -0.370 RESID 974 (Q): N 118.023 118.023 118.698 -0.675 RESID 974 (Q): HA 4.090 4.090 4.001 0.089 RESID 974 (Q): C 179.457 179.457 178.363 1.094 RESID 974 (Q): CA 59.123 59.123 58.615 0.508 RESID 974 (Q): CB 29.150 29.150 28.078 1.072 RESID 974 (Q): H 7.797 7.797 7.682 0.115 RESID 975 (F): N 121.801 121.801 121.192 0.609 RESID 975 (F): HA 4.350 4.350 4.201 0.149 RESID 975 (F): C 175.313 175.313 177.210 -1.897 RESID 975 (F): CA 60.973 60.973 61.005 -0.032 RESID 975 (F): CB 39.715 39.715 39.136 0.579 RESID 975 (F): H 8.290 8.290 7.680 0.610 RESID 976 (L): N 119.703 119.703 120.786 -1.083 RESID 976 (L): HA 3.524 3.524 3.609 -0.085 RESID 976 (L): C 180.091 180.091 178.001 2.090 RESID 976 (L): CA 58.014 58.014 58.376 -0.362 RESID 976 (L): CB 41.427 41.427 41.456 -0.029 RESID 976 (L): H 8.538 8.538 8.895 -0.357 RESID 977 (D): N 119.392 119.392 119.236 0.156 RESID 977 (D): HA 4.310 4.310 4.320 -0.010 RESID 977 (D): C 178.035 178.035 178.393 -0.358 RESID 977 (D): CA 57.444 57.444 56.802 0.642 RESID 977 (D): CB 41.102 41.102 40.804 0.298 RESID 977 (D): H 8.274 8.274 8.487 -0.213 RESID 978 (L): N 122.575 122.575 121.137 1.438 RESID 978 (L): HA 3.950 3.950 3.929 0.021 RESID 978 (L): C 176.975 176.975 177.911 -0.936 RESID 978 (L): CA 58.390 58.390 57.658 0.731 RESID 978 (L): CB 42.100 42.100 41.701 0.399 RESID 978 (L): H 7.648 7.648 7.844 -0.196 RESID 979 (K): N 118.441 118.441 118.032 0.409 RESID 979 (K): HA 3.180 3.180 3.476 -0.296 RESID 979 (K): C 177.972 177.972 178.148 -0.176 RESID 979 (K): CA 60.160 60.160 59.511 0.649 RESID 979 (K): CB 32.600 32.600 31.347 1.253 RESID 979 (K): H 7.958 7.958 7.983 -0.025 RESID 980 (E): N 117.008 117.008 120.729 -3.721 RESID 980 (E): HA 3.960 3.960 3.828 0.132 RESID 980 (E): C 180.050 180.050 178.958 1.092 RESID 980 (E): CA 59.658 59.658 59.661 -0.003 RESID 980 (E): CB 29.684 29.684 29.501 0.183 RESID 980 (E): H 7.994 7.994 8.050 -0.056 RESID 981 (R): N 119.530 119.530 118.740 0.790 RESID 981 (R): HA 4.180 4.180 3.977 0.203 RESID 981 (R): C 179.556 179.556 178.724 0.832 RESID 981 (R): CA 56.930 56.930 59.055 -2.125 RESID 981 (R): CB 29.750 29.750 30.139 -0.389 RESID 981 (R): H 8.159 8.159 7.901 0.258 RESID 982 (A): N 126.163 126.163 122.979 3.184 RESID 982 (A): HA 4.250 4.250 4.190 0.060 RESID 982 (A): C 182.415 182.415 180.462 1.953 RESID 982 (A): CA 56.417 56.417 54.802 1.615 RESID 982 (A): CB 19.610 19.610 18.593 1.018 RESID 982 (A): H 8.947 8.947 7.916 1.031 RESID 983 (L): N 119.414 119.414 119.179 0.235 RESID 983 (L): HA 4.430 4.430 4.167 0.263 RESID 983 (L): C 178.652 178.652 178.965 -0.313 RESID 983 (L): CA 57.576 57.576 57.137 0.439 RESID 983 (L): CB 41.370 41.370 41.714 -0.344 RESID 983 (L): H 8.638 8.638 8.748 -0.110 RESID 984 (S): N 113.275 113.275 113.360 -0.085 RESID 984 (S): HA 4.690 4.690 4.420 0.270 RESID 984 (S): C 174.726 174.726 174.717 0.009 RESID 984 (S): CA 59.300 59.300 58.864 0.436 RESID 984 (S): CB 64.400 64.400 63.604 0.796 RESID 984 (S): H 7.736 7.736 7.872 -0.136 RESID 985 (G): N 108.346 108.346 108.494 -0.148 RESID 985 (G): C 174.740 174.740 173.833 0.907 RESID 985 (G): CA 45.763 45.763 44.969 0.794 RESID 985 (G): H 7.880 7.880 7.678 0.202 RESID 986 (A): N 123.024 123.024 122.365 0.659 RESID 986 (A): HA 4.390 4.390 4.396 -0.006 RESID 986 (A): C 177.887 177.887 177.501 0.386 RESID 986 (A): CA 53.814 53.814 51.849 1.965 RESID 986 (A): CB 20.400 20.400 20.055 0.345 RESID 986 (A): H 7.790 7.790 7.885 -0.095 RESID 987 (S): N 111.887 111.887 115.601 -3.714 RESID 987 (S): HA 4.730 4.730 4.442 0.288 RESID 987 (S): C 174.429 174.429 173.928 0.501 RESID 987 (S): CA 57.629 57.629 58.418 -0.789 RESID 987 (S): CB 64.309 64.309 63.685 0.624 RESID 987 (S): H 8.810 8.810 8.679 0.131 RESID 988 (D): N 120.053 120.053 124.777 -4.724 RESID 988 (D): HA 4.935 4.935 4.602 0.333 RESID 988 (D): C 173.389 173.389 176.410 -3.021 RESID 988 (D): CA 53.413 53.413 54.832 -1.419 RESID 988 (D): CB 40.160 40.160 40.746 -0.586 RESID 988 (D): H 7.933 7.933 7.962 -0.029 RESID 989 (P): HA 4.320 4.320 4.216 0.104 RESID 989 (P): C 179.464 179.464 177.851 1.613 RESID 989 (P): CA 66.756 66.756 65.739 1.017 RESID 989 (P): CB 32.642 32.642 31.914 0.728 RESID 990 (D): N 118.727 118.727 117.845 0.882 RESID 990 (D): HA 4.587 4.587 4.544 0.043 RESID 990 (D): C 178.185 178.185 178.994 -0.809 RESID 990 (D): CA 58.127 58.127 57.541 0.586 RESID 990 (D): CB 40.190 40.190 39.934 0.256 RESID 990 (D): H 8.418 8.418 8.804 -0.386 RESID 991 (S): N 121.204 121.204 115.883 5.321 RESID 991 (S): HA 4.278 4.278 4.214 0.064 RESID 991 (S): CA 64.100 64.100 61.357 2.743 RESID 991 (S): CB 62.832 62.832 63.061 -0.229 RESID 991 (S): H 8.093 8.093 7.637 0.456 RESID 992 (Q): N 119.137 119.137 120.275 -1.138 RESID 992 (Q): HA 4.284 4.284 4.074 0.210 RESID 992 (Q): C 179.621 179.621 178.631 0.990 RESID 992 (Q): CA 59.670 59.670 58.728 0.942 RESID 992 (Q): CB 28.730 28.730 28.386 0.344 RESID 992 (Q): H 8.131 8.131 7.959 0.172 RESID 993 (R): N 122.037 122.037 120.557 1.480 RESID 993 (R): HA 4.174 4.174 4.107 0.067 RESID 993 (R): C 179.465 179.465 178.826 0.639 RESID 993 (R): CA 59.892 59.892 59.558 0.334 RESID 993 (R): CB 30.292 30.292 30.265 0.027 RESID 993 (R): H 8.345 8.345 8.130 0.215 RESID 994 (Y): N 122.855 122.855 121.606 1.249 RESID 994 (Y): HA 4.600 4.600 4.341 0.259 RESID 994 (Y): C 176.468 176.468 177.507 -1.039 RESID 994 (Y): CA 63.678 63.678 61.624 2.054 RESID 994 (Y): CB 39.300 39.300 38.517 0.782 RESID 994 (Y): H 9.285 9.285 8.602 0.683 RESID 995 (N): N 117.831 117.831 117.781 0.050 RESID 995 (N): HA 4.549 4.549 4.286 0.263 RESID 995 (N): C 178.763 178.763 177.798 0.965 RESID 995 (N): CA 56.942 56.942 56.441 0.501 RESID 995 (N): CB 38.440 38.440 38.076 0.364 RESID 995 (N): H 8.678 8.678 8.520 0.158 RESID 996 (A): N 122.157 122.157 123.280 -1.123 RESID 996 (A): HA 4.370 4.370 4.127 0.243 RESID 996 (A): C 179.848 179.848 179.147 0.701 RESID 996 (A): CA 55.317 55.317 55.019 0.298 RESID 996 (A): CB 18.690 18.690 18.220 0.470 RESID 996 (A): H 7.984 7.984 8.156 -0.172 RESID 997 (W): N 123.610 123.610 121.027 2.583 RESID 997 (W): HA 4.381 4.381 4.167 0.214 RESID 997 (W): C 178.383 178.383 177.981 0.402 RESID 997 (W): CA 62.182 62.182 61.811 0.371 RESID 997 (W): CB 29.300 29.300 29.183 0.117 RESID 997 (W): H 8.760 8.760 8.396 0.364 RESID 998 (L): N 120.247 120.247 118.545 1.702 RESID 998 (L): HA 3.570 3.570 3.379 0.191 RESID 998 (L): C 180.003 180.003 179.137 0.866 RESID 998 (L): CA 57.923 57.923 57.477 0.446 RESID 998 (L): CB 42.600 42.600 41.215 1.385 RESID 998 (L): H 9.030 9.030 8.055 0.975 RESID 999 (E): N 118.449 118.449 120.310 -1.861 RESID 999 (E): HA 4.066 4.066 3.960 0.106 RESID 999 (E): C 178.785 178.785 179.077 -0.292 RESID 999 (E): CA 59.473 59.473 59.309 0.164 RESID 999 (E): CB 29.860 29.860 29.286 0.574 RESID 999 (E): H 7.574 7.574 7.724 -0.150 N HA C CA CB H RESID 947 (M): -2.327 0.140 -1.563 -0.355 0.683 -0.264 RESID 948 (A): 1.117 -0.099 -0.612 0.203 2.818 -0.064 RESID 949 (I): 3.551 0.317 -1.529 -0.720 1.658 0.577 RESID 950 (A): 5.560 0.529 -0.163 -0.360 2.050 0.351 RESID 951 (L): 5.977 0.602 0.986 -1.119 1.789 0.040 RESID 952 (R): 3.728 0.285 0.401 0.164 2.015 1.015 RESID 953 (D): 0.190 0.028 -0.983 -0.071 0.086 0.068 RESID 954 (D): -2.243 0.207 0.398 -1.068 -0.536 0.160 RESID 955 (E): 1.948 0.274 -1.321 0.030 2.530 -1.039 RESID 956 (Y): -0.814 0.037 -0.426 1.013 -0.203 -0.514 RESID 957 (D): -0.254 0.144 -0.725 0.445 -0.014 0.194 RESID 958 (E): -0.463 -0.161 ----- 1.739 1.169 0.136 RESID 959 (W): -1.192 -0.079 -1.284 -1.881 -1.192 -0.283 RESID 960 (Q): -2.606 -0.058 0.521 -0.217 1.146 0.188 RESID 961 (D): 0.150 0.176 -1.068 0.299 -0.122 0.405 RESID 962 (I): 3.394 -0.035 0.583 2.932 -1.035 0.975 RESID 963 (I): 0.352 0.234 1.893 -0.275 1.031 -0.153 RESID 964 (R): 0.693 0.239 0.549 -0.216 0.837 -0.365 RESID 965 (D): 0.233 0.382 1.674 1.187 0.515 1.475 RESID 966 (W): 2.190 0.247 0.446 0.126 -0.928 2.072 RESID 967 (R): 2.525 0.106 -0.589 -0.397 -0.536 0.239 RESID 968 (K): 0.393 0.052 -0.164 0.805 0.870 -0.145 RESID 969 (E): 1.248 -0.107 0.228 0.128 -0.747 0.109 RESID 970 (M): -1.497 0.043 2.248 1.524 1.131 -0.610 RESID 971 (T): 8.742 -0.118 -0.548 0.971 -0.060 1.019 RESID 972 (V): -1.536 -0.397 -0.864 1.516 -0.063 0.192 RESID 973 (Q): -0.475 -0.029 -0.351 -0.168 0.881 -0.370 RESID 974 (Q): -0.675 0.089 1.094 0.508 1.072 0.115 RESID 975 (F): 0.609 0.149 -1.897 -0.032 0.579 0.610 RESID 976 (L): -1.083 -0.085 2.090 -0.362 -0.029 -0.357 RESID 977 (D): 0.156 -0.010 -0.358 0.642 0.298 -0.213 RESID 978 (L): 1.438 0.021 -0.936 0.731 0.399 -0.196 RESID 979 (K): 0.409 -0.296 -0.176 0.649 1.253 -0.025 RESID 980 (E): -3.721 0.132 1.092 -0.003 0.183 -0.056 RESID 981 (R): 0.790 0.203 0.832 -2.125 -0.389 0.258 RESID 982 (A): 3.184 0.060 1.953 1.615 1.018 1.031 RESID 983 (L): 0.235 0.263 -0.313 0.439 -0.344 -0.110 RESID 984 (S): -0.085 0.270 0.009 0.436 0.796 -0.136 RESID 985 (G): -0.148 ----- 0.907 0.794 ----- 0.202 RESID 986 (A): 0.659 -0.006 0.386 1.965 0.345 -0.095 RESID 987 (S): -3.714 0.288 0.501 -0.789 0.624 0.131 RESID 988 (D): -4.724 0.333 -3.021 -1.419 -0.586 -0.029 RESID 989 (P): ----- 0.104 1.613 1.017 0.728 ----- RESID 990 (D): 0.882 0.043 -0.809 0.586 0.256 -0.386 RESID 991 (S): 5.321 0.064 ----- 2.743 -0.229 0.456 RESID 992 (Q): -1.138 0.210 0.990 0.942 0.344 0.172 RESID 993 (R): 1.480 0.067 0.639 0.334 0.027 0.215 RESID 994 (Y): 1.249 0.259 -1.039 2.054 0.782 0.683 RESID 995 (N): 0.050 0.263 0.965 0.501 0.364 0.158 RESID 996 (A): -1.123 0.243 0.701 0.298 0.470 -0.172 RESID 997 (W): 2.583 0.214 0.402 0.371 0.117 0.364 RESID 998 (L): 1.702 0.191 0.866 0.446 1.385 0.975 RESID 999 (E): -1.861 0.106 -0.292 0.164 0.574 -0.150 DATA CS_STAT_INFO N RMS: 2.456 ppm Count: 58 Average Difference: -0.543 +/- 2.416 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 61 Average Difference: -0.135 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 58 Average Difference: -0.032 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 60 Average Difference: -0.313 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 59 Average Difference: -0.518 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 59 Average Difference: -0.136 +/- 0.533 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.655 -0.255 RESID 946 (A): C 177.730 177.730 177.125 0.605 RESID 946 (A): CA 52.945 52.945 51.547 1.398 RESID 946 (A): CB 19.770 19.770 20.772 -1.002 RESID 946 (A): H 8.480 8.480 8.126 0.354 RESID 947 (M): N 119.619 119.619 119.747 -0.128 RESID 947 (M): HA 4.520 4.520 4.260 0.260 RESID 947 (M): C 175.878 175.878 176.277 -0.399 RESID 947 (M): CA 55.676 55.676 56.217 -0.541 RESID 947 (M): CB 33.450 33.450 32.582 0.868 RESID 947 (M): H 8.468 8.468 8.637 -0.169 RESID 948 (A): N 125.737 125.737 121.729 4.008 RESID 948 (A): HA 4.167 4.167 4.191 -0.024 RESID 948 (A): C 177.203 177.203 178.124 -0.921 RESID 948 (A): CA 52.810 52.810 53.084 -0.274 RESID 948 (A): CB 19.522 19.522 18.528 0.994 RESID 948 (A): H 8.432 8.432 7.903 0.529 RESID 949 (I): N 119.982 119.982 116.713 3.269 RESID 949 (I): HA 4.200 4.200 3.930 0.270 RESID 949 (I): C 175.237 175.237 175.526 -0.289 RESID 949 (I): CA 61.400 61.400 62.069 -0.669 RESID 949 (I): CB 39.460 39.460 38.727 0.733 RESID 949 (I): H 8.049 8.049 7.693 0.356 RESID 950 (A): N 127.463 127.463 123.105 4.358 RESID 950 (A): HA 4.510 4.510 4.420 0.090 RESID 950 (A): C 176.693 176.693 176.828 -0.135 RESID 950 (A): CA 52.091 52.091 51.881 0.210 RESID 950 (A): CB 20.060 20.060 19.799 0.261 RESID 950 (A): H 8.286 8.286 8.242 0.044 RESID 951 (L): N 120.899 120.899 121.614 -0.715 RESID 951 (L): HA 4.600 4.600 4.404 0.196 RESID 951 (L): C 177.680 177.680 176.494 1.186 RESID 951 (L): CA 54.601 54.601 54.871 -0.270 RESID 951 (L): CB 44.200 44.200 42.790 1.410 RESID 951 (L): H 8.098 8.098 7.719 0.379 RESID 952 (R): N 122.793 122.793 121.988 0.805 RESID 952 (R): HA 4.557 4.557 4.435 0.122 RESID 952 (R): C 177.543 177.543 176.871 0.672 RESID 952 (R): CA 56.276 56.276 55.830 0.446 RESID 952 (R): CB 32.830 32.830 31.405 1.425 RESID 952 (R): H 9.312 9.312 8.294 1.018 RESID 953 (D): N 122.129 122.129 121.767 0.362 RESID 953 (D): HA 4.490 4.490 4.449 0.041 RESID 953 (D): C 177.472 177.472 178.187 -0.715 RESID 953 (D): CA 58.086 58.086 58.129 -0.043 RESID 953 (D): CB 40.480 40.480 40.305 0.175 RESID 953 (D): H 8.959 8.959 8.880 0.079 RESID 954 (D): N 116.531 116.531 118.747 -2.216 RESID 954 (D): HA 4.630 4.630 4.459 0.171 RESID 954 (D): C 178.707 178.707 178.525 0.182 RESID 954 (D): CA 56.901 56.901 57.489 -0.588 RESID 954 (D): CB 40.100 40.100 40.025 0.075 RESID 954 (D): H 8.776 8.776 8.687 0.089 RESID 955 (E): N 121.514 121.514 120.572 0.942 RESID 955 (E): HA 4.550 4.550 4.308 0.242 RESID 955 (E): C 177.302 177.302 179.131 -1.829 RESID 955 (E): CA 59.319 59.319 59.136 0.183 RESID 955 (E): CB 31.840 31.840 29.353 2.487 RESID 955 (E): H 7.692 7.692 8.603 -0.911 RESID 956 (Y): N 120.780 120.780 121.738 -0.958 RESID 956 (Y): HA 4.290 4.290 4.287 0.003 RESID 956 (Y): C 177.098 177.098 177.646 -0.548 RESID 956 (Y): CA 62.950 62.950 61.970 0.980 RESID 956 (Y): CB 38.412 38.412 38.723 -0.311 RESID 956 (Y): H 8.425 8.425 8.936 -0.511 RESID 957 (D): N 118.102 118.102 118.991 -0.889 RESID 957 (D): HA 4.370 4.370 4.345 0.025 RESID 957 (D): C 177.919 177.919 178.338 -0.419 RESID 957 (D): CA 57.654 57.654 57.059 0.595 RESID 957 (D): CB 40.531 40.531 40.568 -0.037 RESID 957 (D): H 8.169 8.169 8.471 -0.302 RESID 958 (E): N 121.150 121.150 121.298 -0.148 RESID 958 (E): HA 4.060 4.060 4.186 -0.126 RESID 958 (E): CA 61.110 61.110 59.338 1.772 RESID 958 (E): CB 30.830 30.830 29.811 1.019 RESID 958 (E): H 7.782 7.782 7.879 -0.097 RESID 959 (W): N 120.489 120.489 122.110 -1.621 RESID 959 (W): HA 3.369 3.369 3.780 -0.411 RESID 959 (W): C 176.651 176.651 178.127 -1.476 RESID 959 (W): CA 58.791 58.791 60.996 -2.205 RESID 959 (W): CB 27.770 27.770 29.103 -1.333 RESID 959 (W): H 8.089 8.089 8.394 -0.305 RESID 960 (Q): N 113.509 113.509 116.851 -3.342 RESID 960 (Q): HA 3.120 3.120 3.216 -0.096 RESID 960 (Q): C 179.089 179.089 178.584 0.505 RESID 960 (Q): CA 58.331 58.331 58.531 -0.200 RESID 960 (Q): CB 28.470 28.470 27.495 0.975 RESID 960 (Q): H 7.946 7.946 7.892 0.054 RESID 961 (D): N 120.534 120.534 120.827 -0.293 RESID 961 (D): HA 4.520 4.520 4.380 0.140 RESID 961 (D): C 177.660 177.660 178.849 -1.189 RESID 961 (D): CA 57.459 57.459 57.267 0.192 RESID 961 (D): CB 40.370 40.370 40.541 -0.171 RESID 961 (D): H 8.253 8.253 8.194 0.059 RESID 962 (I): N 124.280 124.280 120.745 3.535 RESID 962 (I): HA 3.070 3.070 2.827 0.243 RESID 962 (I): C 177.301 177.301 177.017 0.284 RESID 962 (I): CA 66.100 66.100 64.054 2.046 RESID 962 (I): CB 36.770 36.770 37.619 -0.849 RESID 962 (I): H 8.600 8.600 7.817 0.783 RESID 963 (I): N 121.368 121.368 120.710 0.658 RESID 963 (I): HA 3.860 3.860 3.637 0.223 RESID 963 (I): C 179.751 179.751 177.689 2.062 RESID 963 (I): CA 65.109 65.109 65.381 -0.272 RESID 963 (I): CB 38.490 38.490 37.484 1.006 RESID 963 (I): H 7.377 7.377 7.596 -0.219 RESID 964 (R): N 119.627 119.627 119.059 0.568 RESID 964 (R): HA 4.070 4.070 3.865 0.205 RESID 964 (R): C 179.065 179.065 178.903 0.162 RESID 964 (R): CA 59.154 59.154 59.532 -0.378 RESID 964 (R): CB 30.800 30.800 29.873 0.927 RESID 964 (R): H 7.209 7.209 7.763 -0.553 RESID 965 (D): N 119.847 119.847 120.911 -1.064 RESID 965 (D): HA 4.620 4.620 4.249 0.371 RESID 965 (D): C 178.787 178.787 176.551 2.236 RESID 965 (D): CA 57.417 57.417 56.782 0.635 RESID 965 (D): CB 40.615 40.615 40.179 0.436 RESID 965 (D): H 9.098 9.098 7.714 1.384 RESID 966 (W): N 118.678 118.678 115.781 2.897 RESID 966 (W): HA 4.740 4.740 4.489 0.251 RESID 966 (W): C 176.094 176.094 175.760 0.334 RESID 966 (W): CA 56.843 56.843 57.015 -0.172 RESID 966 (W): CB 28.600 28.600 29.436 -0.835 RESID 966 (W): H 9.253 9.253 7.178 2.075 RESID 967 (R): N 116.998 116.998 113.386 3.612 RESID 967 (R): HA 4.030 4.030 3.976 0.054 RESID 967 (R): C 174.965 174.965 174.908 0.057 RESID 967 (R): CA 57.006 57.006 57.478 -0.472 RESID 967 (R): CB 26.966 26.966 27.929 -0.963 RESID 967 (R): H 7.762 7.762 7.609 0.153 RESID 968 (K): N 117.708 117.708 117.227 0.481 RESID 968 (K): HA 4.640 4.640 4.588 0.052 RESID 968 (K): C 174.258 174.258 174.564 -0.306 RESID 968 (K): CA 55.239 55.239 54.523 0.716 RESID 968 (K): CB 36.114 36.114 35.181 0.933 RESID 968 (K): H 7.462 7.462 7.470 -0.008 RESID 969 (E): N 123.352 123.352 121.164 2.188 RESID 969 (E): HA 4.167 4.167 4.225 -0.058 RESID 969 (E): C 175.962 175.962 176.005 -0.043 RESID 969 (E): CA 57.146 57.146 56.920 0.226 RESID 969 (E): CB 29.500 29.500 30.019 -0.519 RESID 969 (E): H 8.559 8.559 8.545 0.014 RESID 970 (M): N 121.247 121.247 121.170 0.077 RESID 970 (M): HA 4.920 4.920 4.677 0.243 RESID 970 (M): C 176.884 176.884 175.117 1.767 RESID 970 (M): CA 55.546 55.546 54.212 1.334 RESID 970 (M): CB 36.772 36.772 34.846 1.926 RESID 970 (M): H 7.314 7.314 8.090 -0.776 RESID 971 (T): N 118.284 118.284 110.377 7.907 RESID 971 (T): HA 4.740 4.740 4.939 -0.199 RESID 971 (T): C 175.112 175.112 174.874 0.238 RESID 971 (T): CA 61.582 61.582 60.717 0.865 RESID 971 (T): CB 71.203 71.203 70.424 0.779 RESID 971 (T): H 9.129 9.129 8.265 0.864 RESID 972 (V): N 121.240 121.240 121.747 -0.507 RESID 972 (V): HA 2.730 2.730 3.126 -0.396 RESID 972 (V): C 177.014 177.014 177.702 -0.688 RESID 972 (V): CA 67.110 67.110 65.850 1.260 RESID 972 (V): CB 31.300 31.300 31.049 0.251 RESID 972 (V): H 8.745 8.745 8.288 0.457 RESID 973 (Q): N 117.672 117.672 117.939 -0.267 RESID 973 (Q): HA 3.830 3.830 3.960 -0.130 RESID 973 (Q): C 178.206 178.206 178.587 -0.381 RESID 973 (Q): CA 59.480 59.480 59.359 0.121 RESID 973 (Q): CB 28.920 28.920 27.698 1.222 RESID 973 (Q): H 8.179 8.179 8.570 -0.391 RESID 974 (Q): N 118.023 118.023 119.097 -1.074 RESID 974 (Q): HA 4.090 4.090 4.024 0.066 RESID 974 (Q): C 179.457 179.457 178.417 1.040 RESID 974 (Q): CA 59.123 59.123 58.417 0.706 RESID 974 (Q): CB 29.150 29.150 28.099 1.051 RESID 974 (Q): H 7.797 7.797 7.673 0.124 RESID 975 (F): N 121.801 121.801 121.950 -0.149 RESID 975 (F): HA 4.350 4.350 4.162 0.188 RESID 975 (F): C 175.313 175.313 176.949 -1.636 RESID 975 (F): CA 60.973 60.973 60.566 0.407 RESID 975 (F): CB 39.715 39.715 38.976 0.739 RESID 975 (F): H 8.290 8.290 7.797 0.493 RESID 976 (L): N 119.703 119.703 120.227 -0.524 RESID 976 (L): HA 3.524 3.524 3.535 -0.011 RESID 976 (L): C 180.091 180.091 178.612 1.479 RESID 976 (L): CA 58.014 58.014 57.333 0.681 RESID 976 (L): CB 41.427 41.427 40.512 0.915 RESID 976 (L): H 8.538 8.538 8.382 0.156 RESID 977 (D): N 119.392 119.392 119.455 -0.063 RESID 977 (D): HA 4.310 4.310 4.276 0.034 RESID 977 (D): C 178.035 178.035 178.331 -0.296 RESID 977 (D): CA 57.444 57.444 57.104 0.340 RESID 977 (D): CB 41.102 41.102 40.952 0.150 RESID 977 (D): H 8.274 8.274 7.952 0.322 RESID 978 (L): N 122.575 122.575 120.919 1.656 RESID 978 (L): HA 3.950 3.950 3.925 0.025 RESID 978 (L): C 176.975 176.975 177.931 -0.956 RESID 978 (L): CA 58.390 58.390 57.719 0.671 RESID 978 (L): CB 42.100 42.100 41.706 0.393 RESID 978 (L): H 7.648 7.648 7.857 -0.209 RESID 979 (K): N 118.441 118.441 117.792 0.649 RESID 979 (K): HA 3.180 3.180 3.639 -0.459 RESID 979 (K): C 177.972 177.972 178.468 -0.496 RESID 979 (K): CA 60.160 60.160 59.379 0.781 RESID 979 (K): CB 32.600 32.600 31.376 1.224 RESID 979 (K): H 7.958 7.958 7.975 -0.017 RESID 980 (E): N 117.008 117.008 120.890 -3.882 RESID 980 (E): HA 3.960 3.960 3.880 0.080 RESID 980 (E): C 180.050 180.050 179.002 1.048 RESID 980 (E): CA 59.658 59.658 59.571 0.087 RESID 980 (E): CB 29.684 29.684 29.567 0.117 RESID 980 (E): H 7.994 7.994 7.925 0.069 RESID 981 (R): N 119.530 119.530 118.417 1.113 RESID 981 (R): HA 4.180 4.180 4.048 0.132 RESID 981 (R): C 179.556 179.556 178.907 0.649 RESID 981 (R): CA 56.930 56.930 58.359 -1.429 RESID 981 (R): CB 29.750 29.750 29.716 0.034 RESID 981 (R): H 8.159 8.159 7.951 0.208 RESID 982 (A): N 126.163 126.163 122.712 3.451 RESID 982 (A): HA 4.250 4.250 4.218 0.032 RESID 982 (A): C 182.415 182.415 180.506 1.909 RESID 982 (A): CA 56.417 56.417 54.807 1.609 RESID 982 (A): CB 19.610 19.610 18.559 1.051 RESID 982 (A): H 8.947 8.947 8.199 0.748 RESID 983 (L): N 119.414 119.414 119.437 -0.023 RESID 983 (L): HA 4.430 4.430 4.159 0.271 RESID 983 (L): C 178.652 178.652 178.889 -0.237 RESID 983 (L): CA 57.576 57.576 57.107 0.469 RESID 983 (L): CB 41.370 41.370 41.314 0.056 RESID 983 (L): H 8.638 8.638 8.408 0.230 RESID 984 (S): N 113.275 113.275 113.408 -0.133 RESID 984 (S): HA 4.690 4.690 4.437 0.253 RESID 984 (S): C 174.726 174.726 175.225 -0.499 RESID 984 (S): CA 59.300 59.300 58.927 0.373 RESID 984 (S): CB 64.400 64.400 63.559 0.841 RESID 984 (S): H 7.736 7.736 7.811 -0.075 RESID 985 (G): N 108.346 108.346 109.276 -0.930 RESID 985 (G): C 174.740 174.740 173.707 1.033 RESID 985 (G): CA 45.763 45.763 45.179 0.584 RESID 985 (G): H 7.880 7.880 7.915 -0.035 RESID 986 (A): N 123.024 123.024 122.082 0.942 RESID 986 (A): HA 4.390 4.390 4.340 0.050 RESID 986 (A): C 177.887 177.887 177.341 0.546 RESID 986 (A): CA 53.814 53.814 52.100 1.714 RESID 986 (A): CB 20.400 20.400 19.832 0.568 RESID 986 (A): H 7.790 7.790 7.708 0.082 RESID 987 (S): N 111.887 111.887 116.120 -4.233 RESID 987 (S): HA 4.730 4.730 4.388 0.342 RESID 987 (S): C 174.429 174.429 173.708 0.721 RESID 987 (S): CA 57.629 57.629 58.717 -1.088 RESID 987 (S): CB 64.309 64.309 63.525 0.784 RESID 987 (S): H 8.810 8.810 8.774 0.036 RESID 988 (D): N 120.053 120.053 122.616 -2.563 RESID 988 (D): HA 4.935 4.935 4.603 0.332 RESID 988 (D): C 173.389 173.389 176.251 -2.862 RESID 988 (D): CA 53.413 53.413 54.226 -0.813 RESID 988 (D): CB 40.160 40.160 40.824 -0.664 RESID 988 (D): H 7.933 7.933 7.815 0.118 RESID 989 (P): HA 4.320 4.320 4.266 0.054 RESID 989 (P): C 179.464 179.464 177.686 1.778 RESID 989 (P): CA 66.756 66.756 65.654 1.102 RESID 989 (P): CB 32.642 32.642 31.987 0.655 RESID 990 (D): N 118.727 118.727 117.304 1.423 RESID 990 (D): HA 4.587 4.587 4.572 0.015 RESID 990 (D): C 178.185 178.185 178.851 -0.666 RESID 990 (D): CA 58.127 58.127 57.350 0.777 RESID 990 (D): CB 40.190 40.190 39.689 0.501 RESID 990 (D): H 8.418 8.418 8.816 -0.398 RESID 991 (S): N 121.204 121.204 116.135 5.069 RESID 991 (S): HA 4.278 4.278 4.394 -0.116 RESID 991 (S): CA 64.100 64.100 61.313 2.787 RESID 991 (S): CB 62.832 62.832 63.147 -0.315 RESID 991 (S): H 8.093 8.093 7.746 0.347 RESID 992 (Q): N 119.137 119.137 120.613 -1.476 RESID 992 (Q): HA 4.284 4.284 4.140 0.144 RESID 992 (Q): C 179.621 179.621 178.687 0.934 RESID 992 (Q): CA 59.670 59.670 58.659 1.011 RESID 992 (Q): CB 28.730 28.730 28.329 0.401 RESID 992 (Q): H 8.131 8.131 7.845 0.286 RESID 993 (R): N 122.037 122.037 119.900 2.137 RESID 993 (R): HA 4.174 4.174 4.182 -0.008 RESID 993 (R): C 179.465 179.465 178.697 0.768 RESID 993 (R): CA 59.892 59.892 59.200 0.692 RESID 993 (R): CB 30.292 30.292 30.159 0.133 RESID 993 (R): H 8.345 8.345 8.323 0.022 RESID 994 (Y): N 122.855 122.855 121.950 0.905 RESID 994 (Y): HA 4.600 4.600 4.467 0.133 RESID 994 (Y): C 176.468 176.468 177.559 -1.091 RESID 994 (Y): CA 63.678 63.678 61.385 2.293 RESID 994 (Y): CB 39.300 39.300 38.279 1.021 RESID 994 (Y): H 9.285 9.285 8.466 0.819 RESID 995 (N): N 117.831 117.831 118.041 -0.210 RESID 995 (N): HA 4.549 4.549 4.104 0.445 RESID 995 (N): C 178.763 178.763 177.624 1.139 RESID 995 (N): CA 56.942 56.942 56.076 0.866 RESID 995 (N): CB 38.440 38.440 38.440 -0.000 RESID 995 (N): H 8.678 8.678 8.371 0.307 RESID 996 (A): N 122.157 122.157 124.197 -2.040 RESID 996 (A): HA 4.370 4.370 4.123 0.247 RESID 996 (A): C 179.848 179.848 178.880 0.968 RESID 996 (A): CA 55.317 55.317 54.882 0.436 RESID 996 (A): CB 18.690 18.690 18.561 0.129 RESID 996 (A): H 7.984 7.984 8.189 -0.205 RESID 997 (W): N 123.610 123.610 121.425 2.185 RESID 997 (W): HA 4.381 4.381 4.201 0.180 RESID 997 (W): C 178.383 178.383 177.740 0.643 RESID 997 (W): CA 62.182 62.182 61.866 0.316 RESID 997 (W): CB 29.300 29.300 29.023 0.276 RESID 997 (W): H 8.760 8.760 8.430 0.330 RESID 998 (L): N 120.247 120.247 118.114 2.133 RESID 998 (L): HA 3.570 3.570 3.320 0.250 RESID 998 (L): C 180.003 180.003 178.655 1.348 RESID 998 (L): CA 57.923 57.923 57.872 0.051 RESID 998 (L): CB 42.600 42.600 41.293 1.307 RESID 998 (L): H 9.030 9.030 7.964 1.066 RESID 999 (E): N 118.449 118.449 120.499 -2.050 RESID 999 (E): HA 4.066 4.066 3.929 0.137 RESID 999 (E): C 178.785 178.785 179.051 -0.266 RESID 999 (E): CA 59.473 59.473 59.602 -0.129 RESID 999 (E): CB 29.860 29.860 29.569 0.291 RESID 999 (E): H 7.574 7.574 7.696 -0.122 N HA C CA CB H RESID 947 (M): -0.128 0.260 -0.399 -0.541 0.868 -0.169 RESID 948 (A): 4.008 -0.024 -0.921 -0.274 0.994 0.529 RESID 949 (I): 3.269 0.270 -0.289 -0.669 0.733 0.356 RESID 950 (A): 4.358 0.090 -0.135 0.210 0.261 0.044 RESID 951 (L): -0.715 0.196 1.186 -0.270 1.410 0.379 RESID 952 (R): 0.805 0.122 0.672 0.446 1.425 1.018 RESID 953 (D): 0.362 0.041 -0.715 -0.043 0.175 0.079 RESID 954 (D): -2.216 0.171 0.182 -0.588 0.075 0.089 RESID 955 (E): 0.942 0.242 -1.829 0.183 2.487 -0.911 RESID 956 (Y): -0.958 0.003 -0.548 0.980 -0.311 -0.511 RESID 957 (D): -0.889 0.025 -0.419 0.595 -0.037 -0.302 RESID 958 (E): -0.148 -0.126 ----- 1.772 1.019 -0.097 RESID 959 (W): -1.621 -0.411 -1.476 -2.205 -1.333 -0.305 RESID 960 (Q): -3.342 -0.096 0.505 -0.200 0.975 0.054 RESID 961 (D): -0.293 0.140 -1.189 0.192 -0.171 0.059 RESID 962 (I): 3.535 0.243 0.284 2.046 -0.849 0.783 RESID 963 (I): 0.658 0.223 2.062 -0.272 1.006 -0.219 RESID 964 (R): 0.568 0.205 0.162 -0.378 0.927 -0.553 RESID 965 (D): -1.064 0.371 2.236 0.635 0.436 1.384 RESID 966 (W): 2.897 0.251 0.334 -0.172 -0.835 2.075 RESID 967 (R): 3.612 0.054 0.057 -0.472 -0.963 0.153 RESID 968 (K): 0.481 0.052 -0.306 0.716 0.933 -0.008 RESID 969 (E): 2.188 -0.058 -0.043 0.226 -0.519 0.014 RESID 970 (M): 0.077 0.243 1.767 1.334 1.926 -0.776 RESID 971 (T): 7.907 -0.199 0.238 0.865 0.779 0.864 RESID 972 (V): -0.507 -0.396 -0.688 1.260 0.251 0.457 RESID 973 (Q): -0.267 -0.130 -0.381 0.121 1.222 -0.391 RESID 974 (Q): -1.074 0.066 1.040 0.706 1.051 0.124 RESID 975 (F): -0.149 0.188 -1.636 0.407 0.739 0.493 RESID 976 (L): -0.524 -0.011 1.479 0.681 0.915 0.156 RESID 977 (D): -0.063 0.034 -0.296 0.340 0.150 0.322 RESID 978 (L): 1.656 0.025 -0.956 0.671 0.393 -0.209 RESID 979 (K): 0.649 -0.459 -0.496 0.781 1.224 -0.017 RESID 980 (E): -3.882 0.080 1.048 0.087 0.117 0.069 RESID 981 (R): 1.113 0.132 0.649 -1.429 0.034 0.208 RESID 982 (A): 3.451 0.032 1.909 1.609 1.051 0.748 RESID 983 (L): -0.023 0.271 -0.237 0.469 0.056 0.230 RESID 984 (S): -0.133 0.253 -0.499 0.373 0.841 -0.075 RESID 985 (G): -0.930 ----- 1.033 0.584 ----- -0.035 RESID 986 (A): 0.942 0.050 0.546 1.714 0.568 0.082 RESID 987 (S): -4.233 0.342 0.721 -1.088 0.784 0.036 RESID 988 (D): -2.563 0.332 -2.862 -0.813 -0.664 0.118 RESID 989 (P): ----- 0.054 1.778 1.102 0.655 ----- RESID 990 (D): 1.423 0.015 -0.666 0.777 0.501 -0.398 RESID 991 (S): 5.069 -0.116 ----- 2.787 -0.315 0.347 RESID 992 (Q): -1.476 0.144 0.934 1.011 0.401 0.286 RESID 993 (R): 2.137 -0.008 0.768 0.692 0.133 0.022 RESID 994 (Y): 0.905 0.133 -1.091 2.293 1.021 0.819 RESID 995 (N): -0.210 0.445 1.139 0.866 -0.000 0.307 RESID 996 (A): -2.040 0.247 0.968 0.436 0.129 -0.205 RESID 997 (W): 2.185 0.180 0.643 0.316 0.276 0.330 RESID 998 (L): 2.133 0.250 1.348 0.051 1.307 1.066 RESID 999 (E): -2.050 0.137 -0.266 -0.129 0.291 -0.122 DATA CS_STAT_INFO N RMS: 2.258 ppm Count: 58 Average Difference: -0.553 +/- 2.208 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 61 Average Difference: -0.111 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 58 Average Difference: -0.060 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 60 Average Difference: -0.300 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 0.852 ppm Count: 59 Average Difference: -0.465 +/- 0.720 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 59 Average Difference: -0.140 +/- 0.515 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.434 -0.034 RESID 946 (A): C 177.730 177.730 177.643 0.087 RESID 946 (A): CA 52.945 52.945 52.056 0.889 RESID 946 (A): CB 19.770 19.770 19.226 0.544 RESID 946 (A): H 8.480 8.480 7.894 0.586 RESID 947 (M): N 119.619 119.619 118.103 1.516 RESID 947 (M): HA 4.520 4.520 4.002 0.518 RESID 947 (M): C 175.878 175.878 175.366 0.512 RESID 947 (M): CA 55.676 55.676 55.700 -0.024 RESID 947 (M): CB 33.450 33.450 32.126 1.324 RESID 947 (M): H 8.468 8.468 8.204 0.264 RESID 948 (A): N 125.737 125.737 120.810 4.927 RESID 948 (A): HA 4.167 4.167 4.162 0.005 RESID 948 (A): C 177.203 177.203 177.702 -0.499 RESID 948 (A): CA 52.810 52.810 53.094 -0.284 RESID 948 (A): CB 19.522 19.522 19.019 0.503 RESID 948 (A): H 8.432 8.432 7.903 0.529 RESID 949 (I): N 119.982 119.982 115.158 4.824 RESID 949 (I): HA 4.200 4.200 4.105 0.095 RESID 949 (I): C 175.237 175.237 175.943 -0.706 RESID 949 (I): CA 61.400 61.400 60.405 0.995 RESID 949 (I): CB 39.460 39.460 38.727 0.733 RESID 949 (I): H 8.049 8.049 7.422 0.627 RESID 950 (A): N 127.463 127.463 127.403 0.060 RESID 950 (A): HA 4.510 4.510 4.292 0.218 RESID 950 (A): C 176.693 176.693 177.471 -0.778 RESID 950 (A): CA 52.091 52.091 52.114 -0.023 RESID 950 (A): CB 20.060 20.060 18.864 1.196 RESID 950 (A): H 8.286 8.286 8.321 -0.035 RESID 951 (L): N 120.899 120.899 120.446 0.453 RESID 951 (L): HA 4.600 4.600 4.331 0.269 RESID 951 (L): C 177.680 177.680 176.480 1.200 RESID 951 (L): CA 54.601 54.601 55.020 -0.419 RESID 951 (L): CB 44.200 44.200 42.697 1.503 RESID 951 (L): H 8.098 8.098 7.468 0.630 RESID 952 (R): N 122.793 122.793 121.687 1.106 RESID 952 (R): HA 4.557 4.557 4.367 0.190 RESID 952 (R): C 177.543 177.543 176.828 0.715 RESID 952 (R): CA 56.276 56.276 55.457 0.819 RESID 952 (R): CB 32.830 32.830 31.253 1.577 RESID 952 (R): H 9.312 9.312 8.097 1.215 RESID 953 (D): N 122.129 122.129 121.306 0.823 RESID 953 (D): HA 4.490 4.490 4.401 0.089 RESID 953 (D): C 177.472 177.472 178.042 -0.570 RESID 953 (D): CA 58.086 58.086 58.061 0.025 RESID 953 (D): CB 40.480 40.480 40.519 -0.039 RESID 953 (D): H 8.959 8.959 8.834 0.125 RESID 954 (D): N 116.531 116.531 118.856 -2.325 RESID 954 (D): HA 4.630 4.630 4.531 0.099 RESID 954 (D): C 178.707 178.707 178.888 -0.181 RESID 954 (D): CA 56.901 56.901 57.198 -0.297 RESID 954 (D): CB 40.100 40.100 40.124 -0.024 RESID 954 (D): H 8.776 8.776 8.632 0.144 RESID 955 (E): N 121.514 121.514 120.415 1.099 RESID 955 (E): HA 4.550 4.550 4.273 0.277 RESID 955 (E): C 177.302 177.302 179.034 -1.732 RESID 955 (E): CA 59.319 59.319 59.053 0.266 RESID 955 (E): CB 31.840 31.840 29.283 2.557 RESID 955 (E): H 7.692 7.692 8.610 -0.918 RESID 956 (Y): N 120.780 120.780 121.530 -0.750 RESID 956 (Y): HA 4.290 4.290 4.225 0.065 RESID 956 (Y): C 177.098 177.098 177.581 -0.483 RESID 956 (Y): CA 62.950 62.950 61.864 1.086 RESID 956 (Y): CB 38.412 38.412 38.532 -0.120 RESID 956 (Y): H 8.425 8.425 8.827 -0.402 RESID 957 (D): N 118.102 118.102 118.745 -0.643 RESID 957 (D): HA 4.370 4.370 4.193 0.177 RESID 957 (D): C 177.919 177.919 178.225 -0.306 RESID 957 (D): CA 57.654 57.654 56.950 0.704 RESID 957 (D): CB 40.531 40.531 40.525 0.006 RESID 957 (D): H 8.169 8.169 7.937 0.232 RESID 958 (E): N 121.150 121.150 121.372 -0.222 RESID 958 (E): HA 4.060 4.060 4.154 -0.094 RESID 958 (E): CA 61.110 61.110 59.235 1.875 RESID 958 (E): CB 30.830 30.830 29.838 0.992 RESID 958 (E): H 7.782 7.782 7.621 0.161 RESID 959 (W): N 120.489 120.489 121.858 -1.369 RESID 959 (W): HA 3.369 3.369 3.584 -0.215 RESID 959 (W): C 176.651 176.651 178.095 -1.444 RESID 959 (W): CA 58.791 58.791 61.150 -2.359 RESID 959 (W): CB 27.770 27.770 29.167 -1.397 RESID 959 (W): H 8.089 8.089 8.375 -0.286 RESID 960 (Q): N 113.509 113.509 116.782 -3.273 RESID 960 (Q): HA 3.120 3.120 3.236 -0.116 RESID 960 (Q): C 179.089 179.089 178.486 0.603 RESID 960 (Q): CA 58.331 58.331 58.486 -0.154 RESID 960 (Q): CB 28.470 28.470 27.465 1.005 RESID 960 (Q): H 7.946 7.946 7.849 0.097 RESID 961 (D): N 120.534 120.534 120.778 -0.244 RESID 961 (D): HA 4.520 4.520 4.315 0.205 RESID 961 (D): C 177.660 177.660 178.616 -0.956 RESID 961 (D): CA 57.459 57.459 57.174 0.285 RESID 961 (D): CB 40.370 40.370 40.428 -0.058 RESID 961 (D): H 8.253 8.253 8.097 0.156 RESID 962 (I): N 124.280 124.280 120.780 3.500 RESID 962 (I): HA 3.070 3.070 2.889 0.181 RESID 962 (I): C 177.301 177.301 176.848 0.453 RESID 962 (I): CA 66.100 66.100 63.508 2.592 RESID 962 (I): CB 36.770 36.770 37.800 -1.030 RESID 962 (I): H 8.600 8.600 7.649 0.951 RESID 963 (I): N 121.368 121.368 120.894 0.474 RESID 963 (I): HA 3.860 3.860 3.581 0.279 RESID 963 (I): C 179.751 179.751 177.798 1.953 RESID 963 (I): CA 65.109 65.109 65.324 -0.215 RESID 963 (I): CB 38.490 38.490 37.433 1.057 RESID 963 (I): H 7.377 7.377 7.335 0.042 RESID 964 (R): N 119.627 119.627 118.939 0.688 RESID 964 (R): HA 4.070 4.070 3.841 0.229 RESID 964 (R): C 179.065 179.065 178.966 0.099 RESID 964 (R): CA 59.154 59.154 59.431 -0.277 RESID 964 (R): CB 30.800 30.800 29.837 0.963 RESID 964 (R): H 7.209 7.209 7.588 -0.379 RESID 965 (D): N 119.847 119.847 120.824 -0.977 RESID 965 (D): HA 4.620 4.620 4.238 0.382 RESID 965 (D): C 178.787 178.787 176.912 1.875 RESID 965 (D): CA 57.417 57.417 56.153 1.264 RESID 965 (D): CB 40.615 40.615 39.877 0.738 RESID 965 (D): H 9.098 9.098 7.670 1.428 RESID 966 (W): N 118.678 118.678 117.110 1.568 RESID 966 (W): HA 4.740 4.740 4.557 0.183 RESID 966 (W): C 176.094 176.094 176.212 -0.118 RESID 966 (W): CA 56.843 56.843 56.542 0.301 RESID 966 (W): CB 28.600 28.600 29.645 -1.045 RESID 966 (W): H 9.253 9.253 7.221 2.032 RESID 967 (R): N 116.998 116.998 112.953 4.045 RESID 967 (R): HA 4.030 4.030 3.936 0.094 RESID 967 (R): C 174.965 174.965 174.826 0.139 RESID 967 (R): CA 57.006 57.006 57.599 -0.593 RESID 967 (R): CB 26.966 26.966 27.791 -0.825 RESID 967 (R): H 7.762 7.762 7.565 0.197 RESID 968 (K): N 117.708 117.708 117.517 0.191 RESID 968 (K): HA 4.640 4.640 4.592 0.048 RESID 968 (K): C 174.258 174.258 174.583 -0.325 RESID 968 (K): CA 55.239 55.239 54.549 0.690 RESID 968 (K): CB 36.114 36.114 35.385 0.729 RESID 968 (K): H 7.462 7.462 7.508 -0.046 RESID 969 (E): N 123.352 123.352 121.104 2.248 RESID 969 (E): HA 4.167 4.167 4.262 -0.095 RESID 969 (E): C 175.962 175.962 175.750 0.212 RESID 969 (E): CA 57.146 57.146 56.359 0.787 RESID 969 (E): CB 29.500 29.500 29.988 -0.488 RESID 969 (E): H 8.559 8.559 8.515 0.044 RESID 970 (M): N 121.247 121.247 119.534 1.713 RESID 970 (M): HA 4.920 4.920 4.762 0.158 RESID 970 (M): C 176.884 176.884 174.932 1.952 RESID 970 (M): CA 55.546 55.546 54.108 1.438 RESID 970 (M): CB 36.772 36.772 35.500 1.272 RESID 970 (M): H 7.314 7.314 7.943 -0.629 RESID 971 (T): N 118.284 118.284 110.515 7.769 RESID 971 (T): HA 4.740 4.740 4.762 -0.022 RESID 971 (T): C 175.112 175.112 175.396 -0.284 RESID 971 (T): CA 61.582 61.582 60.992 0.590 RESID 971 (T): CB 71.203 71.203 69.979 1.224 RESID 971 (T): H 9.129 9.129 8.332 0.797 RESID 972 (V): N 121.240 121.240 122.548 -1.308 RESID 972 (V): HA 2.730 2.730 3.244 -0.514 RESID 972 (V): C 177.014 177.014 178.246 -1.232 RESID 972 (V): CA 67.110 67.110 65.450 1.661 RESID 972 (V): CB 31.300 31.300 30.991 0.309 RESID 972 (V): H 8.745 8.745 8.398 0.347 RESID 973 (Q): N 117.672 117.672 117.956 -0.284 RESID 973 (Q): HA 3.830 3.830 3.976 -0.146 RESID 973 (Q): C 178.206 178.206 178.611 -0.405 RESID 973 (Q): CA 59.480 59.480 59.304 0.176 RESID 973 (Q): CB 28.920 28.920 27.769 1.151 RESID 973 (Q): H 8.179 8.179 8.564 -0.385 RESID 974 (Q): N 118.023 118.023 118.995 -0.972 RESID 974 (Q): HA 4.090 4.090 4.058 0.032 RESID 974 (Q): C 179.457 179.457 178.395 1.062 RESID 974 (Q): CA 59.123 59.123 58.767 0.356 RESID 974 (Q): CB 29.150 29.150 28.086 1.064 RESID 974 (Q): H 7.797 7.797 7.812 -0.015 RESID 975 (F): N 121.801 121.801 120.554 1.247 RESID 975 (F): HA 4.350 4.350 4.241 0.109 RESID 975 (F): C 175.313 175.313 177.261 -1.948 RESID 975 (F): CA 60.973 60.973 60.988 -0.015 RESID 975 (F): CB 39.715 39.715 38.876 0.839 RESID 975 (F): H 8.290 8.290 7.478 0.812 RESID 976 (L): N 119.703 119.703 119.645 0.058 RESID 976 (L): HA 3.524 3.524 3.641 -0.117 RESID 976 (L): C 180.091 180.091 178.532 1.559 RESID 976 (L): CA 58.014 58.014 58.537 -0.523 RESID 976 (L): CB 41.427 41.427 41.034 0.393 RESID 976 (L): H 8.538 8.538 8.324 0.214 RESID 977 (D): N 119.392 119.392 119.603 -0.211 RESID 977 (D): HA 4.310 4.310 4.340 -0.030 RESID 977 (D): C 178.035 178.035 178.515 -0.480 RESID 977 (D): CA 57.444 57.444 56.715 0.729 RESID 977 (D): CB 41.102 41.102 40.809 0.293 RESID 977 (D): H 8.274 8.274 8.040 0.234 RESID 978 (L): N 122.575 122.575 121.046 1.529 RESID 978 (L): HA 3.950 3.950 3.922 0.028 RESID 978 (L): C 176.975 176.975 177.857 -0.882 RESID 978 (L): CA 58.390 58.390 57.667 0.723 RESID 978 (L): CB 42.100 42.100 41.695 0.405 RESID 978 (L): H 7.648 7.648 7.799 -0.151 RESID 979 (K): N 118.441 118.441 118.214 0.227 RESID 979 (K): HA 3.180 3.180 3.525 -0.345 RESID 979 (K): C 177.972 177.972 178.132 -0.160 RESID 979 (K): CA 60.160 60.160 59.394 0.766 RESID 979 (K): CB 32.600 32.600 31.389 1.211 RESID 979 (K): H 7.958 7.958 7.789 0.169 RESID 980 (E): N 117.008 117.008 120.674 -3.666 RESID 980 (E): HA 3.960 3.960 3.895 0.065 RESID 980 (E): C 180.050 180.050 179.141 0.909 RESID 980 (E): CA 59.658 59.658 59.630 0.028 RESID 980 (E): CB 29.684 29.684 29.450 0.234 RESID 980 (E): H 7.994 7.994 8.192 -0.198 RESID 981 (R): N 119.530 119.530 118.076 1.454 RESID 981 (R): HA 4.180 4.180 4.057 0.123 RESID 981 (R): C 179.556 179.556 178.834 0.722 RESID 981 (R): CA 56.930 56.930 58.404 -1.474 RESID 981 (R): CB 29.750 29.750 29.737 0.013 RESID 981 (R): H 8.159 8.159 7.914 0.245 RESID 982 (A): N 126.163 126.163 122.932 3.231 RESID 982 (A): HA 4.250 4.250 4.214 0.036 RESID 982 (A): C 182.415 182.415 180.661 1.754 RESID 982 (A): CA 56.417 56.417 54.775 1.642 RESID 982 (A): CB 19.610 19.610 18.557 1.053 RESID 982 (A): H 8.947 8.947 7.969 0.978 RESID 983 (L): N 119.414 119.414 119.442 -0.028 RESID 983 (L): HA 4.430 4.430 4.191 0.239 RESID 983 (L): C 178.652 178.652 178.924 -0.272 RESID 983 (L): CA 57.576 57.576 57.387 0.189 RESID 983 (L): CB 41.370 41.370 41.725 -0.355 RESID 983 (L): H 8.638 8.638 8.838 -0.200 RESID 984 (S): N 113.275 113.275 113.453 -0.178 RESID 984 (S): HA 4.690 4.690 4.429 0.261 RESID 984 (S): C 174.726 174.726 175.423 -0.697 RESID 984 (S): CA 59.300 59.300 58.489 0.811 RESID 984 (S): CB 64.400 64.400 63.486 0.914 RESID 984 (S): H 7.736 7.736 7.885 -0.149 RESID 985 (G): N 108.346 108.346 109.142 -0.796 RESID 985 (G): C 174.740 174.740 173.624 1.116 RESID 985 (G): CA 45.763 45.763 44.856 0.907 RESID 985 (G): H 7.880 7.880 7.836 0.044 RESID 986 (A): N 123.024 123.024 121.251 1.773 RESID 986 (A): HA 4.390 4.390 4.363 0.027 RESID 986 (A): C 177.887 177.887 176.459 1.428 RESID 986 (A): CA 53.814 53.814 51.751 2.063 RESID 986 (A): CB 20.400 20.400 19.892 0.508 RESID 986 (A): H 7.790 7.790 8.041 -0.251 RESID 987 (S): N 111.887 111.887 115.547 -3.660 RESID 987 (S): HA 4.730 4.730 4.415 0.315 RESID 987 (S): C 174.429 174.429 174.010 0.419 RESID 987 (S): CA 57.629 57.629 58.409 -0.780 RESID 987 (S): CB 64.309 64.309 63.791 0.518 RESID 987 (S): H 8.810 8.810 8.389 0.421 RESID 988 (D): N 120.053 120.053 122.706 -2.653 RESID 988 (D): HA 4.935 4.935 4.581 0.354 RESID 988 (D): C 173.389 173.389 176.045 -2.656 RESID 988 (D): CA 53.413 53.413 54.539 -1.126 RESID 988 (D): CB 40.160 40.160 41.040 -0.880 RESID 988 (D): H 7.933 7.933 7.734 0.199 RESID 989 (P): HA 4.320 4.320 4.241 0.079 RESID 989 (P): C 179.464 179.464 177.881 1.583 RESID 989 (P): CA 66.756 66.756 65.695 1.061 RESID 989 (P): CB 32.642 32.642 31.971 0.671 RESID 990 (D): N 118.727 118.727 117.426 1.301 RESID 990 (D): HA 4.587 4.587 4.468 0.119 RESID 990 (D): C 178.185 178.185 178.783 -0.598 RESID 990 (D): CA 58.127 58.127 57.436 0.691 RESID 990 (D): CB 40.190 40.190 39.880 0.310 RESID 990 (D): H 8.418 8.418 8.740 -0.322 RESID 991 (S): N 121.204 121.204 116.139 5.065 RESID 991 (S): HA 4.278 4.278 4.297 -0.019 RESID 991 (S): CA 64.100 64.100 61.893 2.207 RESID 991 (S): CB 62.832 62.832 63.236 -0.404 RESID 991 (S): H 8.093 8.093 7.692 0.401 RESID 992 (Q): N 119.137 119.137 120.483 -1.346 RESID 992 (Q): HA 4.284 4.284 4.094 0.190 RESID 992 (Q): C 179.621 179.621 178.756 0.865 RESID 992 (Q): CA 59.670 59.670 58.808 0.862 RESID 992 (Q): CB 28.730 28.730 28.218 0.512 RESID 992 (Q): H 8.131 8.131 8.149 -0.018 RESID 993 (R): N 122.037 122.037 119.980 2.057 RESID 993 (R): HA 4.174 4.174 4.188 -0.014 RESID 993 (R): C 179.465 179.465 178.682 0.783 RESID 993 (R): CA 59.892 59.892 58.926 0.966 RESID 993 (R): CB 30.292 30.292 29.972 0.320 RESID 993 (R): H 8.345 8.345 8.285 0.060 RESID 994 (Y): N 122.855 122.855 122.180 0.675 RESID 994 (Y): HA 4.600 4.600 4.484 0.116 RESID 994 (Y): C 176.468 176.468 177.774 -1.306 RESID 994 (Y): CA 63.678 63.678 61.610 2.068 RESID 994 (Y): CB 39.300 39.300 38.380 0.920 RESID 994 (Y): H 9.285 9.285 8.519 0.766 RESID 995 (N): N 117.831 117.831 117.689 0.142 RESID 995 (N): HA 4.549 4.549 4.197 0.352 RESID 995 (N): C 178.763 178.763 177.764 0.999 RESID 995 (N): CA 56.942 56.942 56.356 0.586 RESID 995 (N): CB 38.440 38.440 38.073 0.367 RESID 995 (N): H 8.678 8.678 8.457 0.221 RESID 996 (A): N 122.157 122.157 124.312 -2.155 RESID 996 (A): HA 4.370 4.370 4.148 0.222 RESID 996 (A): C 179.848 179.848 179.139 0.709 RESID 996 (A): CA 55.317 55.317 54.880 0.437 RESID 996 (A): CB 18.690 18.690 18.591 0.099 RESID 996 (A): H 7.984 7.984 8.260 -0.276 RESID 997 (W): N 123.610 123.610 120.992 2.618 RESID 997 (W): HA 4.381 4.381 4.170 0.211 RESID 997 (W): C 178.383 178.383 178.002 0.381 RESID 997 (W): CA 62.182 62.182 61.806 0.376 RESID 997 (W): CB 29.300 29.300 29.198 0.102 RESID 997 (W): H 8.760 8.760 8.452 0.308 RESID 998 (L): N 120.247 120.247 118.146 2.101 RESID 998 (L): HA 3.570 3.570 3.321 0.249 RESID 998 (L): C 180.003 180.003 178.709 1.294 RESID 998 (L): CA 57.923 57.923 57.846 0.077 RESID 998 (L): CB 42.600 42.600 41.267 1.333 RESID 998 (L): H 9.030 9.030 7.906 1.124 RESID 999 (E): N 118.449 118.449 120.465 -2.016 RESID 999 (E): HA 4.066 4.066 3.930 0.136 RESID 999 (E): C 178.785 178.785 179.110 -0.325 RESID 999 (E): CA 59.473 59.473 59.600 -0.127 RESID 999 (E): CB 29.860 29.860 29.609 0.251 RESID 999 (E): H 7.574 7.574 7.707 -0.133 N HA C CA CB H RESID 947 (M): 1.516 0.518 0.512 -0.024 1.324 0.264 RESID 948 (A): 4.927 0.005 -0.499 -0.284 0.503 0.529 RESID 949 (I): 4.824 0.095 -0.706 0.995 0.733 0.627 RESID 950 (A): 0.060 0.218 -0.778 -0.023 1.196 -0.035 RESID 951 (L): 0.453 0.269 1.200 -0.419 1.503 0.630 RESID 952 (R): 1.106 0.190 0.715 0.819 1.577 1.215 RESID 953 (D): 0.823 0.089 -0.570 0.025 -0.039 0.125 RESID 954 (D): -2.325 0.099 -0.181 -0.297 -0.024 0.144 RESID 955 (E): 1.099 0.277 -1.732 0.266 2.557 -0.918 RESID 956 (Y): -0.750 0.065 -0.483 1.086 -0.120 -0.402 RESID 957 (D): -0.643 0.177 -0.306 0.704 0.006 0.232 RESID 958 (E): -0.222 -0.094 ----- 1.875 0.992 0.161 RESID 959 (W): -1.369 -0.215 -1.444 -2.359 -1.397 -0.286 RESID 960 (Q): -3.273 -0.116 0.603 -0.154 1.005 0.097 RESID 961 (D): -0.244 0.205 -0.956 0.285 -0.058 0.156 RESID 962 (I): 3.500 0.181 0.453 2.592 -1.030 0.951 RESID 963 (I): 0.474 0.279 1.953 -0.215 1.057 0.042 RESID 964 (R): 0.688 0.229 0.099 -0.277 0.963 -0.379 RESID 965 (D): -0.977 0.382 1.875 1.264 0.738 1.428 RESID 966 (W): 1.568 0.183 -0.118 0.301 -1.045 2.032 RESID 967 (R): 4.045 0.094 0.139 -0.593 -0.825 0.197 RESID 968 (K): 0.191 0.048 -0.325 0.690 0.729 -0.046 RESID 969 (E): 2.248 -0.095 0.212 0.787 -0.488 0.044 RESID 970 (M): 1.713 0.158 1.952 1.438 1.272 -0.629 RESID 971 (T): 7.769 -0.022 -0.284 0.590 1.224 0.797 RESID 972 (V): -1.308 -0.514 -1.232 1.661 0.309 0.347 RESID 973 (Q): -0.284 -0.146 -0.405 0.176 1.151 -0.385 RESID 974 (Q): -0.972 0.032 1.062 0.356 1.064 -0.015 RESID 975 (F): 1.247 0.109 -1.948 -0.015 0.839 0.812 RESID 976 (L): 0.058 -0.117 1.559 -0.523 0.393 0.214 RESID 977 (D): -0.211 -0.030 -0.480 0.729 0.293 0.234 RESID 978 (L): 1.529 0.028 -0.882 0.723 0.405 -0.151 RESID 979 (K): 0.227 -0.345 -0.160 0.766 1.211 0.169 RESID 980 (E): -3.666 0.065 0.909 0.028 0.234 -0.198 RESID 981 (R): 1.454 0.123 0.722 -1.474 0.013 0.245 RESID 982 (A): 3.231 0.036 1.754 1.642 1.053 0.978 RESID 983 (L): -0.028 0.239 -0.272 0.189 -0.355 -0.200 RESID 984 (S): -0.178 0.261 -0.697 0.811 0.914 -0.149 RESID 985 (G): -0.796 ----- 1.116 0.907 ----- 0.044 RESID 986 (A): 1.773 0.027 1.428 2.063 0.508 -0.251 RESID 987 (S): -3.660 0.315 0.419 -0.780 0.518 0.421 RESID 988 (D): -2.653 0.354 -2.656 -1.126 -0.880 0.199 RESID 989 (P): ----- 0.079 1.583 1.061 0.671 ----- RESID 990 (D): 1.301 0.119 -0.598 0.691 0.310 -0.322 RESID 991 (S): 5.065 -0.019 ----- 2.207 -0.404 0.401 RESID 992 (Q): -1.346 0.190 0.865 0.862 0.512 -0.018 RESID 993 (R): 2.057 -0.014 0.783 0.966 0.320 0.060 RESID 994 (Y): 0.675 0.116 -1.306 2.068 0.920 0.766 RESID 995 (N): 0.142 0.352 0.999 0.586 0.367 0.221 RESID 996 (A): -2.155 0.222 0.709 0.437 0.099 -0.276 RESID 997 (W): 2.618 0.211 0.381 0.376 0.102 0.308 RESID 998 (L): 2.101 0.249 1.294 0.077 1.333 1.124 RESID 999 (E): -2.016 0.136 -0.325 -0.127 0.251 -0.133 DATA CS_STAT_INFO N RMS: 2.292 ppm Count: 58 Average Difference: -0.522 +/- 2.251 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 61 Average Difference: -0.118 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 58 Average Difference: -0.128 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 60 Average Difference: -0.454 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 59 Average Difference: -0.460 +/- 0.720 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 59 Average Difference: -0.189 +/- 0.530 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.416 -0.016 RESID 946 (A): C 177.730 177.730 178.914 -1.184 RESID 946 (A): CA 52.945 52.945 52.013 0.932 RESID 946 (A): CB 19.770 19.770 19.782 -0.012 RESID 946 (A): H 8.480 8.480 8.328 0.152 RESID 947 (M): N 119.619 119.619 120.450 -0.831 RESID 947 (M): HA 4.520 4.520 4.261 0.259 RESID 947 (M): C 175.878 175.878 176.540 -0.662 RESID 947 (M): CA 55.676 55.676 55.910 -0.234 RESID 947 (M): CB 33.450 33.450 32.060 1.389 RESID 947 (M): H 8.468 8.468 8.432 0.036 RESID 948 (A): N 125.737 125.737 120.888 4.849 RESID 948 (A): HA 4.167 4.167 4.500 -0.333 RESID 948 (A): C 177.203 177.203 176.667 0.536 RESID 948 (A): CA 52.810 52.810 51.761 1.049 RESID 948 (A): CB 19.522 19.522 20.022 -0.500 RESID 948 (A): H 8.432 8.432 7.741 0.691 RESID 949 (I): N 119.982 119.982 120.376 -0.394 RESID 949 (I): HA 4.200 4.200 4.388 -0.188 RESID 949 (I): C 175.237 175.237 177.053 -1.816 RESID 949 (I): CA 61.400 61.400 61.221 0.179 RESID 949 (I): CB 39.460 39.460 38.760 0.701 RESID 949 (I): H 8.049 8.049 8.485 -0.436 RESID 950 (A): N 127.463 127.463 122.464 4.999 RESID 950 (A): HA 4.510 4.510 3.990 0.520 RESID 950 (A): C 176.693 176.693 177.338 -0.645 RESID 950 (A): CA 52.091 52.091 54.092 -2.001 RESID 950 (A): CB 20.060 20.060 17.162 2.898 RESID 950 (A): H 8.286 8.286 8.219 0.067 RESID 951 (L): N 120.899 120.899 121.388 -0.489 RESID 951 (L): HA 4.600 4.600 4.357 0.243 RESID 951 (L): C 177.680 177.680 176.678 1.002 RESID 951 (L): CA 54.601 54.601 55.009 -0.408 RESID 951 (L): CB 44.200 44.200 42.784 1.416 RESID 951 (L): H 8.098 8.098 8.064 0.034 RESID 952 (R): N 122.793 122.793 121.267 1.526 RESID 952 (R): HA 4.557 4.557 4.241 0.316 RESID 952 (R): C 177.543 177.543 177.154 0.389 RESID 952 (R): CA 56.276 56.276 56.249 0.027 RESID 952 (R): CB 32.830 32.830 30.768 2.062 RESID 952 (R): H 9.312 9.312 8.348 0.964 RESID 953 (D): N 122.129 122.129 121.193 0.936 RESID 953 (D): HA 4.490 4.490 4.423 0.067 RESID 953 (D): C 177.472 177.472 178.295 -0.823 RESID 953 (D): CA 58.086 58.086 58.542 -0.456 RESID 953 (D): CB 40.480 40.480 40.394 0.086 RESID 953 (D): H 8.959 8.959 8.874 0.085 RESID 954 (D): N 116.531 116.531 119.020 -2.489 RESID 954 (D): HA 4.630 4.630 4.561 0.069 RESID 954 (D): C 178.707 178.707 178.842 -0.135 RESID 954 (D): CA 56.901 56.901 57.219 -0.318 RESID 954 (D): CB 40.100 40.100 40.348 -0.248 RESID 954 (D): H 8.776 8.776 8.646 0.130 RESID 955 (E): N 121.514 121.514 120.201 1.313 RESID 955 (E): HA 4.550 4.550 4.232 0.318 RESID 955 (E): C 177.302 177.302 179.006 -1.704 RESID 955 (E): CA 59.319 59.319 59.175 0.144 RESID 955 (E): CB 31.840 31.840 29.332 2.508 RESID 955 (E): H 7.692 7.692 8.585 -0.893 RESID 956 (Y): N 120.780 120.780 121.575 -0.795 RESID 956 (Y): HA 4.290 4.290 4.242 0.048 RESID 956 (Y): C 177.098 177.098 177.311 -0.213 RESID 956 (Y): CA 62.950 62.950 61.941 1.009 RESID 956 (Y): CB 38.412 38.412 38.500 -0.088 RESID 956 (Y): H 8.425 8.425 9.075 -0.650 RESID 957 (D): N 118.102 118.102 118.943 -0.841 RESID 957 (D): HA 4.370 4.370 4.270 0.100 RESID 957 (D): C 177.919 177.919 178.115 -0.196 RESID 957 (D): CA 57.654 57.654 57.544 0.110 RESID 957 (D): CB 40.531 40.531 40.808 -0.277 RESID 957 (D): H 8.169 8.169 8.247 -0.078 RESID 958 (E): N 121.150 121.150 121.082 0.068 RESID 958 (E): HA 4.060 4.060 4.145 -0.085 RESID 958 (E): CA 61.110 61.110 59.169 1.942 RESID 958 (E): CB 30.830 30.830 29.816 1.014 RESID 958 (E): H 7.782 7.782 7.699 0.083 RESID 959 (W): N 120.489 120.489 121.882 -1.393 RESID 959 (W): HA 3.369 3.369 3.894 -0.525 RESID 959 (W): C 176.651 176.651 177.928 -1.277 RESID 959 (W): CA 58.791 58.791 61.087 -2.296 RESID 959 (W): CB 27.770 27.770 29.218 -1.448 RESID 959 (W): H 8.089 8.089 8.168 -0.079 RESID 960 (Q): N 113.509 113.509 116.954 -3.445 RESID 960 (Q): HA 3.120 3.120 3.260 -0.140 RESID 960 (Q): C 179.089 179.089 178.551 0.538 RESID 960 (Q): CA 58.331 58.331 58.626 -0.295 RESID 960 (Q): CB 28.470 28.470 27.516 0.954 RESID 960 (Q): H 7.946 7.946 7.929 0.017 RESID 961 (D): N 120.534 120.534 120.403 0.131 RESID 961 (D): HA 4.520 4.520 4.385 0.135 RESID 961 (D): C 177.660 177.660 178.753 -1.093 RESID 961 (D): CA 57.459 57.459 57.057 0.402 RESID 961 (D): CB 40.370 40.370 40.451 -0.081 RESID 961 (D): H 8.253 8.253 8.120 0.133 RESID 962 (I): N 124.280 124.280 120.723 3.557 RESID 962 (I): HA 3.070 3.070 2.976 0.094 RESID 962 (I): C 177.301 177.301 177.091 0.210 RESID 962 (I): CA 66.100 66.100 64.146 1.954 RESID 962 (I): CB 36.770 36.770 37.761 -0.992 RESID 962 (I): H 8.600 8.600 7.762 0.838 RESID 963 (I): N 121.368 121.368 120.731 0.637 RESID 963 (I): HA 3.860 3.860 3.624 0.236 RESID 963 (I): C 179.751 179.751 177.733 2.018 RESID 963 (I): CA 65.109 65.109 65.383 -0.274 RESID 963 (I): CB 38.490 38.490 37.457 1.033 RESID 963 (I): H 7.377 7.377 7.570 -0.193 RESID 964 (R): N 119.627 119.627 119.266 0.361 RESID 964 (R): HA 4.070 4.070 3.812 0.258 RESID 964 (R): C 179.065 179.065 178.026 1.039 RESID 964 (R): CA 59.154 59.154 59.626 -0.472 RESID 964 (R): CB 30.800 30.800 29.966 0.834 RESID 964 (R): H 7.209 7.209 7.604 -0.395 RESID 965 (D): N 119.847 119.847 119.785 0.062 RESID 965 (D): HA 4.620 4.620 4.268 0.352 RESID 965 (D): C 178.787 178.787 177.755 1.032 RESID 965 (D): CA 57.417 57.417 56.519 0.898 RESID 965 (D): CB 40.615 40.615 40.070 0.545 RESID 965 (D): H 9.098 9.098 7.536 1.562 RESID 966 (W): N 118.678 118.678 116.163 2.515 RESID 966 (W): HA 4.740 4.740 4.609 0.131 RESID 966 (W): C 176.094 176.094 175.416 0.678 RESID 966 (W): CA 56.843 56.843 57.149 -0.306 RESID 966 (W): CB 28.600 28.600 29.583 -0.983 RESID 966 (W): H 9.253 9.253 7.313 1.940 RESID 967 (R): N 116.998 116.998 114.426 2.572 RESID 967 (R): HA 4.030 4.030 3.915 0.115 RESID 967 (R): C 174.965 174.965 175.464 -0.499 RESID 967 (R): CA 57.006 57.006 57.325 -0.319 RESID 967 (R): CB 26.966 26.966 27.450 -0.484 RESID 967 (R): H 7.762 7.762 7.690 0.072 RESID 968 (K): N 117.708 117.708 116.722 0.986 RESID 968 (K): HA 4.640 4.640 4.584 0.056 RESID 968 (K): C 174.258 174.258 174.268 -0.010 RESID 968 (K): CA 55.239 55.239 54.597 0.642 RESID 968 (K): CB 36.114 36.114 35.876 0.238 RESID 968 (K): H 7.462 7.462 7.590 -0.128 RESID 969 (E): N 123.352 123.352 120.732 2.620 RESID 969 (E): HA 4.167 4.167 4.276 -0.109 RESID 969 (E): C 175.962 175.962 175.738 0.224 RESID 969 (E): CA 57.146 57.146 56.114 1.032 RESID 969 (E): CB 29.500 29.500 30.145 -0.645 RESID 969 (E): H 8.559 8.559 8.444 0.115 RESID 970 (M): N 121.247 121.247 116.930 4.317 RESID 970 (M): HA 4.920 4.920 4.803 0.117 RESID 970 (M): C 176.884 176.884 174.966 1.918 RESID 970 (M): CA 55.546 55.546 53.482 2.064 RESID 970 (M): CB 36.772 36.772 36.066 0.706 RESID 970 (M): H 7.314 7.314 7.838 -0.524 RESID 971 (T): N 118.284 118.284 111.953 6.331 RESID 971 (T): HA 4.740 4.740 4.553 0.187 RESID 971 (T): C 175.112 175.112 175.377 -0.265 RESID 971 (T): CA 61.582 61.582 61.569 0.013 RESID 971 (T): CB 71.203 71.203 69.460 1.743 RESID 971 (T): H 9.129 9.129 8.283 0.846 RESID 972 (V): N 121.240 121.240 121.959 -0.719 RESID 972 (V): HA 2.730 2.730 3.137 -0.407 RESID 972 (V): C 177.014 177.014 177.730 -0.716 RESID 972 (V): CA 67.110 67.110 65.263 1.847 RESID 972 (V): CB 31.300 31.300 31.119 0.181 RESID 972 (V): H 8.745 8.745 8.219 0.526 RESID 973 (Q): N 117.672 117.672 118.289 -0.617 RESID 973 (Q): HA 3.830 3.830 3.868 -0.038 RESID 973 (Q): C 178.206 178.206 178.162 0.044 RESID 973 (Q): CA 59.480 59.480 59.431 0.049 RESID 973 (Q): CB 28.920 28.920 28.196 0.724 RESID 973 (Q): H 8.179 8.179 8.558 -0.379 RESID 974 (Q): N 118.023 118.023 118.146 -0.123 RESID 974 (Q): HA 4.090 4.090 4.010 0.080 RESID 974 (Q): C 179.457 179.457 178.206 1.251 RESID 974 (Q): CA 59.123 59.123 58.938 0.185 RESID 974 (Q): CB 29.150 29.150 27.999 1.151 RESID 974 (Q): H 7.797 7.797 7.892 -0.095 RESID 975 (F): N 121.801 121.801 120.898 0.903 RESID 975 (F): HA 4.350 4.350 4.169 0.181 RESID 975 (F): C 175.313 175.313 177.045 -1.732 RESID 975 (F): CA 60.973 60.973 61.016 -0.043 RESID 975 (F): CB 39.715 39.715 38.632 1.083 RESID 975 (F): H 8.290 8.290 7.549 0.741 RESID 976 (L): N 119.703 119.703 119.596 0.107 RESID 976 (L): HA 3.524 3.524 3.520 0.004 RESID 976 (L): C 180.091 180.091 178.613 1.478 RESID 976 (L): CA 58.014 58.014 59.093 -1.079 RESID 976 (L): CB 41.427 41.427 41.263 0.164 RESID 976 (L): H 8.538 8.538 8.184 0.354 RESID 977 (D): N 119.392 119.392 119.794 -0.402 RESID 977 (D): HA 4.310 4.310 4.354 -0.044 RESID 977 (D): C 178.035 178.035 178.573 -0.538 RESID 977 (D): CA 57.444 57.444 56.607 0.837 RESID 977 (D): CB 41.102 41.102 40.888 0.214 RESID 977 (D): H 8.274 8.274 8.257 0.017 RESID 978 (L): N 122.575 122.575 121.115 1.460 RESID 978 (L): HA 3.950 3.950 3.987 -0.037 RESID 978 (L): C 176.975 176.975 178.079 -1.104 RESID 978 (L): CA 58.390 58.390 57.667 0.723 RESID 978 (L): CB 42.100 42.100 41.764 0.335 RESID 978 (L): H 7.648 7.648 7.998 -0.350 RESID 979 (K): N 118.441 118.441 118.471 -0.030 RESID 979 (K): HA 3.180 3.180 3.749 -0.569 RESID 979 (K): C 177.972 177.972 178.205 -0.233 RESID 979 (K): CA 60.160 60.160 59.683 0.477 RESID 979 (K): CB 32.600 32.600 31.383 1.217 RESID 979 (K): H 7.958 7.958 8.063 -0.105 RESID 980 (E): N 117.008 117.008 120.613 -3.605 RESID 980 (E): HA 3.960 3.960 3.926 0.034 RESID 980 (E): C 180.050 180.050 179.106 0.944 RESID 980 (E): CA 59.658 59.658 59.589 0.069 RESID 980 (E): CB 29.684 29.684 29.420 0.264 RESID 980 (E): H 7.994 7.994 8.123 -0.129 RESID 981 (R): N 119.530 119.530 118.805 0.725 RESID 981 (R): HA 4.180 4.180 4.022 0.158 RESID 981 (R): C 179.556 179.556 178.767 0.789 RESID 981 (R): CA 56.930 56.930 59.066 -2.136 RESID 981 (R): CB 29.750 29.750 30.188 -0.438 RESID 981 (R): H 8.159 8.159 7.999 0.160 RESID 982 (A): N 126.163 126.163 122.904 3.259 RESID 982 (A): HA 4.250 4.250 4.294 -0.044 RESID 982 (A): C 182.415 182.415 180.550 1.865 RESID 982 (A): CA 56.417 56.417 54.776 1.641 RESID 982 (A): CB 19.610 19.610 18.785 0.825 RESID 982 (A): H 8.947 8.947 8.160 0.787 RESID 983 (L): N 119.414 119.414 119.569 -0.155 RESID 983 (L): HA 4.430 4.430 4.197 0.233 RESID 983 (L): C 178.652 178.652 178.845 -0.193 RESID 983 (L): CA 57.576 57.576 57.302 0.274 RESID 983 (L): CB 41.370 41.370 41.985 -0.615 RESID 983 (L): H 8.638 8.638 8.824 -0.186 RESID 984 (S): N 113.275 113.275 113.338 -0.063 RESID 984 (S): HA 4.690 4.690 4.436 0.254 RESID 984 (S): C 174.726 174.726 174.948 -0.222 RESID 984 (S): CA 59.300 59.300 58.515 0.785 RESID 984 (S): CB 64.400 64.400 63.497 0.903 RESID 984 (S): H 7.736 7.736 7.919 -0.183 RESID 985 (G): N 108.346 108.346 108.402 -0.056 RESID 985 (G): C 174.740 174.740 174.085 0.655 RESID 985 (G): CA 45.763 45.763 44.739 1.024 RESID 985 (G): H 7.880 7.880 7.458 0.422 RESID 986 (A): N 123.024 123.024 122.041 0.983 RESID 986 (A): HA 4.390 4.390 4.297 0.093 RESID 986 (A): C 177.887 177.887 176.510 1.377 RESID 986 (A): CA 53.814 53.814 51.892 1.922 RESID 986 (A): CB 20.400 20.400 20.099 0.301 RESID 986 (A): H 7.790 7.790 8.027 -0.237 RESID 987 (S): N 111.887 111.887 114.666 -2.779 RESID 987 (S): HA 4.730 4.730 4.460 0.270 RESID 987 (S): C 174.429 174.429 173.980 0.449 RESID 987 (S): CA 57.629 57.629 57.826 -0.197 RESID 987 (S): CB 64.309 64.309 63.529 0.780 RESID 987 (S): H 8.810 8.810 8.524 0.286 RESID 988 (D): N 120.053 120.053 123.316 -3.263 RESID 988 (D): HA 4.935 4.935 4.634 0.301 RESID 988 (D): C 173.389 173.389 176.231 -2.842 RESID 988 (D): CA 53.413 53.413 54.679 -1.266 RESID 988 (D): CB 40.160 40.160 40.922 -0.762 RESID 988 (D): H 7.933 7.933 7.899 0.034 RESID 989 (P): HA 4.320 4.320 4.238 0.082 RESID 989 (P): C 179.464 179.464 177.780 1.684 RESID 989 (P): CA 66.756 66.756 65.752 1.003 RESID 989 (P): CB 32.642 32.642 31.912 0.730 RESID 990 (D): N 118.727 118.727 116.820 1.907 RESID 990 (D): HA 4.587 4.587 4.720 -0.133 RESID 990 (D): C 178.185 178.185 178.805 -0.620 RESID 990 (D): CA 58.127 58.127 57.305 0.822 RESID 990 (D): CB 40.190 40.190 39.915 0.275 RESID 990 (D): H 8.418 8.418 8.831 -0.413 RESID 991 (S): N 121.204 121.204 116.807 4.397 RESID 991 (S): HA 4.278 4.278 4.399 -0.121 RESID 991 (S): CA 64.100 64.100 61.916 2.184 RESID 991 (S): CB 62.832 62.832 63.321 -0.489 RESID 991 (S): H 8.093 8.093 7.839 0.254 RESID 992 (Q): N 119.137 119.137 120.590 -1.453 RESID 992 (Q): HA 4.284 4.284 4.102 0.182 RESID 992 (Q): C 179.621 179.621 178.777 0.844 RESID 992 (Q): CA 59.670 59.670 58.833 0.837 RESID 992 (Q): CB 28.730 28.730 28.305 0.425 RESID 992 (Q): H 8.131 8.131 8.046 0.085 RESID 993 (R): N 122.037 122.037 119.937 2.100 RESID 993 (R): HA 4.174 4.174 4.166 0.008 RESID 993 (R): C 179.465 179.465 178.595 0.870 RESID 993 (R): CA 59.892 59.892 58.934 0.958 RESID 993 (R): CB 30.292 30.292 30.019 0.273 RESID 993 (R): H 8.345 8.345 8.276 0.069 RESID 994 (Y): N 122.855 122.855 122.215 0.640 RESID 994 (Y): HA 4.600 4.600 4.363 0.237 RESID 994 (Y): C 176.468 176.468 177.559 -1.091 RESID 994 (Y): CA 63.678 63.678 61.127 2.551 RESID 994 (Y): CB 39.300 39.300 38.255 1.045 RESID 994 (Y): H 9.285 9.285 8.558 0.727 RESID 995 (N): N 117.831 117.831 117.899 -0.068 RESID 995 (N): HA 4.549 4.549 3.927 0.622 RESID 995 (N): C 178.763 178.763 177.602 1.161 RESID 995 (N): CA 56.942 56.942 56.485 0.457 RESID 995 (N): CB 38.440 38.440 38.403 0.037 RESID 995 (N): H 8.678 8.678 8.503 0.175 RESID 996 (A): N 122.157 122.157 124.130 -1.973 RESID 996 (A): HA 4.370 4.370 4.116 0.254 RESID 996 (A): C 179.848 179.848 178.944 0.904 RESID 996 (A): CA 55.317 55.317 54.900 0.417 RESID 996 (A): CB 18.690 18.690 18.541 0.149 RESID 996 (A): H 7.984 7.984 8.290 -0.306 RESID 997 (W): N 123.610 123.610 121.184 2.426 RESID 997 (W): HA 4.381 4.381 4.223 0.158 RESID 997 (W): C 178.383 178.383 177.692 0.691 RESID 997 (W): CA 62.182 62.182 61.819 0.363 RESID 997 (W): CB 29.300 29.300 29.438 -0.138 RESID 997 (W): H 8.760 8.760 8.550 0.210 RESID 998 (L): N 120.247 120.247 119.934 0.313 RESID 998 (L): HA 3.570 3.570 3.587 -0.017 RESID 998 (L): C 180.003 180.003 178.416 1.587 RESID 998 (L): CA 57.923 57.923 58.069 -0.145 RESID 998 (L): CB 42.600 42.600 41.024 1.576 RESID 998 (L): H 9.030 9.030 8.564 0.466 RESID 999 (E): N 118.449 118.449 119.958 -1.509 RESID 999 (E): HA 4.066 4.066 3.915 0.151 RESID 999 (E): C 178.785 178.785 179.056 -0.271 RESID 999 (E): CA 59.473 59.473 59.567 -0.094 RESID 999 (E): CB 29.860 29.860 29.586 0.274 RESID 999 (E): H 7.574 7.574 7.834 -0.260 N HA C CA CB H RESID 947 (M): -0.831 0.259 -0.662 -0.234 1.389 0.036 RESID 948 (A): 4.849 -0.333 0.536 1.049 -0.500 0.691 RESID 949 (I): -0.394 -0.188 -1.816 0.179 0.701 -0.436 RESID 950 (A): 4.999 0.520 -0.645 -2.001 2.898 0.067 RESID 951 (L): -0.489 0.243 1.002 -0.408 1.416 0.034 RESID 952 (R): 1.526 0.316 0.389 0.027 2.062 0.964 RESID 953 (D): 0.936 0.067 -0.823 -0.456 0.086 0.085 RESID 954 (D): -2.489 0.069 -0.135 -0.318 -0.248 0.130 RESID 955 (E): 1.313 0.318 -1.704 0.144 2.508 -0.893 RESID 956 (Y): -0.795 0.048 -0.213 1.009 -0.088 -0.650 RESID 957 (D): -0.841 0.100 -0.196 0.110 -0.277 -0.078 RESID 958 (E): 0.068 -0.085 ----- 1.942 1.014 0.083 RESID 959 (W): -1.393 -0.525 -1.277 -2.296 -1.448 -0.079 RESID 960 (Q): -3.445 -0.140 0.538 -0.295 0.954 0.017 RESID 961 (D): 0.131 0.135 -1.093 0.402 -0.081 0.133 RESID 962 (I): 3.557 0.094 0.210 1.954 -0.992 0.838 RESID 963 (I): 0.637 0.236 2.018 -0.274 1.033 -0.193 RESID 964 (R): 0.361 0.258 1.039 -0.472 0.834 -0.395 RESID 965 (D): 0.062 0.352 1.032 0.898 0.545 1.562 RESID 966 (W): 2.515 0.131 0.678 -0.306 -0.983 1.940 RESID 967 (R): 2.572 0.115 -0.499 -0.319 -0.484 0.072 RESID 968 (K): 0.986 0.056 -0.010 0.642 0.238 -0.128 RESID 969 (E): 2.620 -0.109 0.224 1.032 -0.645 0.115 RESID 970 (M): 4.317 0.117 1.918 2.064 0.706 -0.524 RESID 971 (T): 6.331 0.187 -0.265 0.013 1.743 0.846 RESID 972 (V): -0.719 -0.407 -0.716 1.847 0.181 0.526 RESID 973 (Q): -0.617 -0.038 0.044 0.049 0.724 -0.379 RESID 974 (Q): -0.123 0.080 1.251 0.185 1.151 -0.095 RESID 975 (F): 0.903 0.181 -1.732 -0.043 1.083 0.741 RESID 976 (L): 0.107 0.004 1.478 -1.079 0.164 0.354 RESID 977 (D): -0.402 -0.044 -0.538 0.837 0.214 0.017 RESID 978 (L): 1.460 -0.037 -1.104 0.723 0.335 -0.350 RESID 979 (K): -0.030 -0.569 -0.233 0.477 1.217 -0.105 RESID 980 (E): -3.605 0.034 0.944 0.069 0.264 -0.129 RESID 981 (R): 0.725 0.158 0.789 -2.136 -0.438 0.160 RESID 982 (A): 3.259 -0.044 1.865 1.641 0.825 0.787 RESID 983 (L): -0.155 0.233 -0.193 0.274 -0.615 -0.186 RESID 984 (S): -0.063 0.254 -0.222 0.785 0.903 -0.183 RESID 985 (G): -0.056 ----- 0.655 1.024 ----- 0.422 RESID 986 (A): 0.983 0.093 1.377 1.922 0.301 -0.237 RESID 987 (S): -2.779 0.270 0.449 -0.197 0.780 0.286 RESID 988 (D): -3.263 0.301 -2.842 -1.266 -0.762 0.034 RESID 989 (P): ----- 0.082 1.684 1.003 0.730 ----- RESID 990 (D): 1.907 -0.133 -0.620 0.822 0.275 -0.413 RESID 991 (S): 4.397 -0.121 ----- 2.184 -0.489 0.254 RESID 992 (Q): -1.453 0.182 0.844 0.837 0.425 0.085 RESID 993 (R): 2.100 0.008 0.870 0.958 0.273 0.069 RESID 994 (Y): 0.640 0.237 -1.091 2.551 1.045 0.727 RESID 995 (N): -0.068 0.622 1.161 0.457 0.037 0.175 RESID 996 (A): -1.973 0.254 0.904 0.417 0.149 -0.306 RESID 997 (W): 2.426 0.158 0.691 0.363 -0.138 0.210 RESID 998 (L): 0.313 -0.017 1.587 -0.145 1.576 0.466 RESID 999 (E): -1.509 0.151 -0.271 -0.094 0.274 -0.260 DATA CS_STAT_INFO N RMS: 2.152 ppm Count: 58 Average Difference: -0.585 +/- 2.089 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 61 Average Difference: -0.111 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 58 Average Difference: -0.077 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 60 Average Difference: -0.301 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 59 Average Difference: -0.476 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 59 Average Difference: -0.112 +/- 0.504 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.223 0.177 RESID 946 (A): C 177.730 177.730 178.530 -0.800 RESID 946 (A): CA 52.945 52.945 54.015 -1.070 RESID 946 (A): CB 19.770 19.770 18.741 1.029 RESID 946 (A): H 8.480 8.480 8.410 0.070 RESID 947 (M): N 119.619 119.619 114.807 4.812 RESID 947 (M): HA 4.520 4.520 4.557 -0.037 RESID 947 (M): C 175.878 175.878 176.374 -0.496 RESID 947 (M): CA 55.676 55.676 55.070 0.606 RESID 947 (M): CB 33.450 33.450 31.891 1.559 RESID 947 (M): H 8.468 8.468 7.801 0.667 RESID 948 (A): N 125.737 125.737 124.535 1.202 RESID 948 (A): HA 4.167 4.167 4.099 0.068 RESID 948 (A): C 177.203 177.203 177.562 -0.359 RESID 948 (A): CA 52.810 52.810 54.348 -1.538 RESID 948 (A): CB 19.522 19.522 18.787 0.735 RESID 948 (A): H 8.432 8.432 7.651 0.781 RESID 949 (I): N 119.982 119.982 113.781 6.201 RESID 949 (I): HA 4.200 4.200 4.390 -0.190 RESID 949 (I): C 175.237 175.237 175.054 0.183 RESID 949 (I): CA 61.400 61.400 60.159 1.241 RESID 949 (I): CB 39.460 39.460 40.202 -0.742 RESID 949 (I): H 8.049 8.049 7.700 0.349 RESID 950 (A): N 127.463 127.463 126.327 1.136 RESID 950 (A): HA 4.510 4.510 4.434 0.076 RESID 950 (A): C 176.693 176.693 177.374 -0.681 RESID 950 (A): CA 52.091 52.091 51.840 0.251 RESID 950 (A): CB 20.060 20.060 19.194 0.866 RESID 950 (A): H 8.286 8.286 8.339 -0.053 RESID 951 (L): N 120.899 120.899 121.055 -0.156 RESID 951 (L): HA 4.600 4.600 4.606 -0.006 RESID 951 (L): C 177.680 177.680 176.997 0.683 RESID 951 (L): CA 54.601 54.601 54.639 -0.038 RESID 951 (L): CB 44.200 44.200 42.724 1.476 RESID 951 (L): H 8.098 8.098 7.621 0.477 RESID 952 (R): N 122.793 122.793 122.621 0.172 RESID 952 (R): HA 4.557 4.557 4.410 0.147 RESID 952 (R): C 177.543 177.543 176.788 0.755 RESID 952 (R): CA 56.276 56.276 53.989 2.287 RESID 952 (R): CB 32.830 32.830 30.856 1.974 RESID 952 (R): H 9.312 9.312 8.516 0.796 RESID 953 (D): N 122.129 122.129 120.080 2.049 RESID 953 (D): HA 4.490 4.490 4.340 0.150 RESID 953 (D): C 177.472 177.472 178.196 -0.724 RESID 953 (D): CA 58.086 58.086 58.299 -0.213 RESID 953 (D): CB 40.480 40.480 40.192 0.288 RESID 953 (D): H 8.959 8.959 8.830 0.129 RESID 954 (D): N 116.531 116.531 119.750 -3.219 RESID 954 (D): HA 4.630 4.630 4.434 0.196 RESID 954 (D): C 178.707 178.707 178.259 0.448 RESID 954 (D): CA 56.901 56.901 57.034 -0.133 RESID 954 (D): CB 40.100 40.100 40.804 -0.704 RESID 954 (D): H 8.776 8.776 8.614 0.162 RESID 955 (E): N 121.514 121.514 120.343 1.171 RESID 955 (E): HA 4.550 4.550 4.137 0.413 RESID 955 (E): C 177.302 177.302 178.915 -1.613 RESID 955 (E): CA 59.319 59.319 59.391 -0.072 RESID 955 (E): CB 31.840 31.840 29.649 2.191 RESID 955 (E): H 7.692 7.692 8.389 -0.697 RESID 956 (Y): N 120.780 120.780 121.494 -0.714 RESID 956 (Y): HA 4.290 4.290 4.251 0.039 RESID 956 (Y): C 177.098 177.098 177.326 -0.228 RESID 956 (Y): CA 62.950 62.950 61.949 1.002 RESID 956 (Y): CB 38.412 38.412 38.595 -0.183 RESID 956 (Y): H 8.425 8.425 8.998 -0.573 RESID 957 (D): N 118.102 118.102 118.456 -0.354 RESID 957 (D): HA 4.370 4.370 4.307 0.063 RESID 957 (D): C 177.919 177.919 178.980 -1.061 RESID 957 (D): CA 57.654 57.654 57.397 0.257 RESID 957 (D): CB 40.531 40.531 40.050 0.481 RESID 957 (D): H 8.169 8.169 8.123 0.046 RESID 958 (E): N 121.150 121.150 121.103 0.047 RESID 958 (E): HA 4.060 4.060 4.224 -0.164 RESID 958 (E): CA 61.110 61.110 59.572 1.538 RESID 958 (E): CB 30.830 30.830 29.457 1.373 RESID 958 (E): H 7.782 7.782 7.702 0.080 RESID 959 (W): N 120.489 120.489 122.195 -1.706 RESID 959 (W): HA 3.369 3.369 3.739 -0.370 RESID 959 (W): C 176.651 176.651 177.723 -1.072 RESID 959 (W): CA 58.791 58.791 60.885 -2.094 RESID 959 (W): CB 27.770 27.770 29.119 -1.349 RESID 959 (W): H 8.089 8.089 8.400 -0.311 RESID 960 (Q): N 113.509 113.509 116.063 -2.554 RESID 960 (Q): HA 3.120 3.120 3.165 -0.045 RESID 960 (Q): C 179.089 179.089 178.605 0.484 RESID 960 (Q): CA 58.331 58.331 58.543 -0.212 RESID 960 (Q): CB 28.470 28.470 27.334 1.136 RESID 960 (Q): H 7.946 7.946 7.759 0.187 RESID 961 (D): N 120.534 120.534 120.521 0.013 RESID 961 (D): HA 4.520 4.520 4.348 0.172 RESID 961 (D): C 177.660 177.660 178.751 -1.091 RESID 961 (D): CA 57.459 57.459 57.148 0.311 RESID 961 (D): CB 40.370 40.370 40.479 -0.109 RESID 961 (D): H 8.253 8.253 7.922 0.331 RESID 962 (I): N 124.280 124.280 120.962 3.318 RESID 962 (I): HA 3.070 3.070 2.932 0.138 RESID 962 (I): C 177.301 177.301 177.015 0.286 RESID 962 (I): CA 66.100 66.100 64.322 1.778 RESID 962 (I): CB 36.770 36.770 37.685 -0.915 RESID 962 (I): H 8.600 8.600 7.623 0.977 RESID 963 (I): N 121.368 121.368 120.273 1.095 RESID 963 (I): HA 3.860 3.860 3.592 0.268 RESID 963 (I): C 179.751 179.751 178.044 1.707 RESID 963 (I): CA 65.109 65.109 65.130 -0.021 RESID 963 (I): CB 38.490 38.490 37.397 1.093 RESID 963 (I): H 7.377 7.377 7.490 -0.113 RESID 964 (R): N 119.627 119.627 119.471 0.156 RESID 964 (R): HA 4.070 4.070 3.782 0.288 RESID 964 (R): C 179.065 179.065 177.799 1.266 RESID 964 (R): CA 59.154 59.154 59.661 -0.507 RESID 964 (R): CB 30.800 30.800 29.940 0.860 RESID 964 (R): H 7.209 7.209 7.619 -0.410 RESID 965 (D): N 119.847 119.847 118.183 1.664 RESID 965 (D): HA 4.620 4.620 4.311 0.309 RESID 965 (D): C 178.787 178.787 177.354 1.433 RESID 965 (D): CA 57.417 57.417 56.288 1.129 RESID 965 (D): CB 40.615 40.615 40.267 0.348 RESID 965 (D): H 9.098 9.098 7.558 1.540 RESID 966 (W): N 118.678 118.678 118.064 0.614 RESID 966 (W): HA 4.740 4.740 4.585 0.155 RESID 966 (W): C 176.094 176.094 176.706 -0.612 RESID 966 (W): CA 56.843 56.843 56.811 0.032 RESID 966 (W): CB 28.600 28.600 29.939 -1.339 RESID 966 (W): H 9.253 9.253 7.323 1.930 RESID 967 (R): N 116.998 116.998 114.244 2.754 RESID 967 (R): HA 4.030 4.030 3.832 0.198 RESID 967 (R): C 174.965 174.965 175.075 -0.110 RESID 967 (R): CA 57.006 57.006 57.433 -0.427 RESID 967 (R): CB 26.966 26.966 27.364 -0.398 RESID 967 (R): H 7.762 7.762 7.928 -0.166 RESID 968 (K): N 117.708 117.708 117.510 0.198 RESID 968 (K): HA 4.640 4.640 4.594 0.046 RESID 968 (K): C 174.258 174.258 174.617 -0.359 RESID 968 (K): CA 55.239 55.239 54.394 0.845 RESID 968 (K): CB 36.114 36.114 35.042 1.072 RESID 968 (K): H 7.462 7.462 7.615 -0.153 RESID 969 (E): N 123.352 123.352 122.509 0.843 RESID 969 (E): HA 4.167 4.167 4.253 -0.086 RESID 969 (E): C 175.962 175.962 175.709 0.253 RESID 969 (E): CA 57.146 57.146 57.103 0.043 RESID 969 (E): CB 29.500 29.500 30.233 -0.733 RESID 969 (E): H 8.559 8.559 8.451 0.108 RESID 970 (M): N 121.247 121.247 122.306 -1.059 RESID 970 (M): HA 4.920 4.920 4.868 0.052 RESID 970 (M): C 176.884 176.884 174.541 2.343 RESID 970 (M): CA 55.546 55.546 54.109 1.437 RESID 970 (M): CB 36.772 36.772 35.906 0.866 RESID 970 (M): H 7.314 7.314 7.868 -0.554 RESID 971 (T): N 118.284 118.284 110.218 8.066 RESID 971 (T): HA 4.740 4.740 4.865 -0.125 RESID 971 (T): C 175.112 175.112 175.369 -0.257 RESID 971 (T): CA 61.582 61.582 60.859 0.723 RESID 971 (T): CB 71.203 71.203 71.031 0.172 RESID 971 (T): H 9.129 9.129 8.132 0.997 RESID 972 (V): N 121.240 121.240 121.907 -0.667 RESID 972 (V): HA 2.730 2.730 3.060 -0.330 RESID 972 (V): C 177.014 177.014 177.850 -0.836 RESID 972 (V): CA 67.110 67.110 65.629 1.482 RESID 972 (V): CB 31.300 31.300 31.341 -0.041 RESID 972 (V): H 8.745 8.745 8.432 0.313 RESID 973 (Q): N 117.672 117.672 117.282 0.390 RESID 973 (Q): HA 3.830 3.830 3.901 -0.071 RESID 973 (Q): C 178.206 178.206 178.793 -0.587 RESID 973 (Q): CA 59.480 59.480 59.376 0.104 RESID 973 (Q): CB 28.920 28.920 27.568 1.352 RESID 973 (Q): H 8.179 8.179 8.584 -0.405 RESID 974 (Q): N 118.023 118.023 118.725 -0.702 RESID 974 (Q): HA 4.090 4.090 4.026 0.064 RESID 974 (Q): C 179.457 179.457 178.366 1.091 RESID 974 (Q): CA 59.123 59.123 58.405 0.718 RESID 974 (Q): CB 29.150 29.150 28.042 1.108 RESID 974 (Q): H 7.797 7.797 7.677 0.120 RESID 975 (F): N 121.801 121.801 121.513 0.288 RESID 975 (F): HA 4.350 4.350 4.192 0.158 RESID 975 (F): C 175.313 175.313 177.087 -1.774 RESID 975 (F): CA 60.973 60.973 60.747 0.226 RESID 975 (F): CB 39.715 39.715 39.022 0.693 RESID 975 (F): H 8.290 8.290 7.658 0.632 RESID 976 (L): N 119.703 119.703 119.499 0.204 RESID 976 (L): HA 3.524 3.524 3.450 0.074 RESID 976 (L): C 180.091 180.091 179.051 1.040 RESID 976 (L): CA 58.014 58.014 58.152 -0.138 RESID 976 (L): CB 41.427 41.427 40.319 1.108 RESID 976 (L): H 8.538 8.538 8.301 0.237 RESID 977 (D): N 119.392 119.392 120.006 -0.614 RESID 977 (D): HA 4.310 4.310 4.304 0.006 RESID 977 (D): C 178.035 178.035 178.773 -0.738 RESID 977 (D): CA 57.444 57.444 57.113 0.331 RESID 977 (D): CB 41.102 41.102 40.835 0.267 RESID 977 (D): H 8.274 8.274 7.964 0.310 RESID 978 (L): N 122.575 122.575 120.949 1.626 RESID 978 (L): HA 3.950 3.950 3.947 0.003 RESID 978 (L): C 176.975 176.975 177.950 -0.975 RESID 978 (L): CA 58.390 58.390 57.696 0.694 RESID 978 (L): CB 42.100 42.100 41.743 0.357 RESID 978 (L): H 7.648 7.648 7.892 -0.244 RESID 979 (K): N 118.441 118.441 117.971 0.470 RESID 979 (K): HA 3.180 3.180 3.598 -0.418 RESID 979 (K): C 177.972 177.972 178.301 -0.329 RESID 979 (K): CA 60.160 60.160 59.382 0.778 RESID 979 (K): CB 32.600 32.600 31.429 1.171 RESID 979 (K): H 7.958 7.958 8.089 -0.131 RESID 980 (E): N 117.008 117.008 120.860 -3.852 RESID 980 (E): HA 3.960 3.960 3.917 0.043 RESID 980 (E): C 180.050 180.050 179.033 1.017 RESID 980 (E): CA 59.658 59.658 59.173 0.485 RESID 980 (E): CB 29.684 29.684 29.178 0.506 RESID 980 (E): H 7.994 7.994 8.049 -0.055 RESID 981 (R): N 119.530 119.530 119.053 0.477 RESID 981 (R): HA 4.180 4.180 3.981 0.199 RESID 981 (R): C 179.556 179.556 178.747 0.809 RESID 981 (R): CA 56.930 56.930 59.135 -2.205 RESID 981 (R): CB 29.750 29.750 30.193 -0.443 RESID 981 (R): H 8.159 8.159 7.983 0.176 RESID 982 (A): N 126.163 126.163 122.932 3.231 RESID 982 (A): HA 4.250 4.250 4.221 0.029 RESID 982 (A): C 182.415 182.415 180.449 1.966 RESID 982 (A): CA 56.417 56.417 54.855 1.562 RESID 982 (A): CB 19.610 19.610 18.671 0.939 RESID 982 (A): H 8.947 8.947 8.012 0.935 RESID 983 (L): N 119.414 119.414 119.220 0.194 RESID 983 (L): HA 4.430 4.430 4.168 0.262 RESID 983 (L): C 178.652 178.652 178.946 -0.294 RESID 983 (L): CA 57.576 57.576 57.211 0.365 RESID 983 (L): CB 41.370 41.370 41.767 -0.397 RESID 983 (L): H 8.638 8.638 8.612 0.026 RESID 984 (S): N 113.275 113.275 113.681 -0.406 RESID 984 (S): HA 4.690 4.690 4.424 0.266 RESID 984 (S): C 174.726 174.726 174.879 -0.153 RESID 984 (S): CA 59.300 59.300 59.123 0.177 RESID 984 (S): CB 64.400 64.400 63.756 0.644 RESID 984 (S): H 7.736 7.736 7.898 -0.162 RESID 985 (G): N 108.346 108.346 108.851 -0.505 RESID 985 (G): C 174.740 174.740 173.437 1.303 RESID 985 (G): CA 45.763 45.763 44.894 0.869 RESID 985 (G): H 7.880 7.880 7.742 0.138 RESID 986 (A): N 123.024 123.024 121.366 1.658 RESID 986 (A): HA 4.390 4.390 4.380 0.010 RESID 986 (A): C 177.887 177.887 176.332 1.555 RESID 986 (A): CA 53.814 53.814 51.732 2.082 RESID 986 (A): CB 20.400 20.400 19.921 0.479 RESID 986 (A): H 7.790 7.790 8.027 -0.237 RESID 987 (S): N 111.887 111.887 114.061 -2.174 RESID 987 (S): HA 4.730 4.730 4.479 0.251 RESID 987 (S): C 174.429 174.429 173.569 0.860 RESID 987 (S): CA 57.629 57.629 58.241 -0.612 RESID 987 (S): CB 64.309 64.309 63.866 0.443 RESID 987 (S): H 8.810 8.810 8.583 0.227 RESID 988 (D): N 120.053 120.053 123.457 -3.404 RESID 988 (D): HA 4.935 4.935 4.636 0.299 RESID 988 (D): C 173.389 173.389 176.333 -2.944 RESID 988 (D): CA 53.413 53.413 54.050 -0.637 RESID 988 (D): CB 40.160 40.160 40.836 -0.676 RESID 988 (D): H 7.933 7.933 7.818 0.115 RESID 989 (P): HA 4.320 4.320 4.224 0.096 RESID 989 (P): C 179.464 179.464 177.887 1.577 RESID 989 (P): CA 66.756 66.756 65.762 0.994 RESID 989 (P): CB 32.642 32.642 31.963 0.679 RESID 990 (D): N 118.727 118.727 117.118 1.609 RESID 990 (D): HA 4.587 4.587 4.490 0.097 RESID 990 (D): C 178.185 178.185 178.769 -0.584 RESID 990 (D): CA 58.127 58.127 57.350 0.777 RESID 990 (D): CB 40.190 40.190 39.916 0.274 RESID 990 (D): H 8.418 8.418 8.764 -0.346 RESID 991 (S): N 121.204 121.204 116.314 4.890 RESID 991 (S): HA 4.278 4.278 4.330 -0.052 RESID 991 (S): CA 64.100 64.100 61.917 2.183 RESID 991 (S): CB 62.832 62.832 63.284 -0.452 RESID 991 (S): H 8.093 8.093 7.805 0.288 RESID 992 (Q): N 119.137 119.137 120.694 -1.557 RESID 992 (Q): HA 4.284 4.284 4.101 0.183 RESID 992 (Q): C 179.621 179.621 178.779 0.842 RESID 992 (Q): CA 59.670 59.670 58.878 0.792 RESID 992 (Q): CB 28.730 28.730 28.273 0.457 RESID 992 (Q): H 8.131 8.131 8.037 0.094 RESID 993 (R): N 122.037 122.037 120.352 1.685 RESID 993 (R): HA 4.174 4.174 4.144 0.030 RESID 993 (R): C 179.465 179.465 178.868 0.597 RESID 993 (R): CA 59.892 59.892 59.518 0.374 RESID 993 (R): CB 30.292 30.292 30.244 0.048 RESID 993 (R): H 8.345 8.345 8.204 0.141 RESID 994 (Y): N 122.855 122.855 121.763 1.092 RESID 994 (Y): HA 4.600 4.600 4.501 0.099 RESID 994 (Y): C 176.468 176.468 177.573 -1.105 RESID 994 (Y): CA 63.678 63.678 61.390 2.288 RESID 994 (Y): CB 39.300 39.300 38.501 0.799 RESID 994 (Y): H 9.285 9.285 8.343 0.942 RESID 995 (N): N 117.831 117.831 117.693 0.138 RESID 995 (N): HA 4.549 4.549 4.231 0.318 RESID 995 (N): C 178.763 178.763 177.751 1.012 RESID 995 (N): CA 56.942 56.942 56.599 0.343 RESID 995 (N): CB 38.440 38.440 38.235 0.205 RESID 995 (N): H 8.678 8.678 8.590 0.088 RESID 996 (A): N 122.157 122.157 124.096 -1.939 RESID 996 (A): HA 4.370 4.370 4.152 0.217 RESID 996 (A): C 179.848 179.848 179.114 0.734 RESID 996 (A): CA 55.317 55.317 54.878 0.439 RESID 996 (A): CB 18.690 18.690 18.596 0.094 RESID 996 (A): H 7.984 7.984 8.146 -0.162 RESID 997 (W): N 123.610 123.610 121.527 2.083 RESID 997 (W): HA 4.381 4.381 4.210 0.171 RESID 997 (W): C 178.383 178.383 177.653 0.730 RESID 997 (W): CA 62.182 62.182 61.776 0.406 RESID 997 (W): CB 29.300 29.300 28.984 0.316 RESID 997 (W): H 8.760 8.760 8.395 0.365 RESID 998 (L): N 120.247 120.247 118.192 2.055 RESID 998 (L): HA 3.570 3.570 3.167 0.403 RESID 998 (L): C 180.003 180.003 178.616 1.387 RESID 998 (L): CA 57.923 57.923 57.849 0.074 RESID 998 (L): CB 42.600 42.600 41.196 1.404 RESID 998 (L): H 9.030 9.030 7.805 1.225 RESID 999 (E): N 118.449 118.449 120.364 -1.915 RESID 999 (E): HA 4.066 4.066 3.920 0.146 RESID 999 (E): C 178.785 178.785 179.155 -0.370 RESID 999 (E): CA 59.473 59.473 59.582 -0.109 RESID 999 (E): CB 29.860 29.860 29.619 0.241 RESID 999 (E): H 7.574 7.574 7.609 -0.035 N HA C CA CB H RESID 947 (M): 4.812 -0.037 -0.496 0.606 1.559 0.667 RESID 948 (A): 1.202 0.068 -0.359 -1.538 0.735 0.781 RESID 949 (I): 6.201 -0.190 0.183 1.241 -0.742 0.349 RESID 950 (A): 1.136 0.076 -0.681 0.251 0.866 -0.053 RESID 951 (L): -0.156 -0.006 0.683 -0.038 1.476 0.477 RESID 952 (R): 0.172 0.147 0.755 2.287 1.974 0.796 RESID 953 (D): 2.049 0.150 -0.724 -0.213 0.288 0.129 RESID 954 (D): -3.219 0.196 0.448 -0.133 -0.704 0.162 RESID 955 (E): 1.171 0.413 -1.613 -0.072 2.191 -0.697 RESID 956 (Y): -0.714 0.039 -0.228 1.002 -0.183 -0.573 RESID 957 (D): -0.354 0.063 -1.061 0.257 0.481 0.046 RESID 958 (E): 0.047 -0.164 ----- 1.538 1.373 0.080 RESID 959 (W): -1.706 -0.370 -1.072 -2.094 -1.349 -0.311 RESID 960 (Q): -2.554 -0.045 0.484 -0.212 1.136 0.187 RESID 961 (D): 0.013 0.172 -1.091 0.311 -0.109 0.331 RESID 962 (I): 3.318 0.138 0.286 1.778 -0.915 0.977 RESID 963 (I): 1.095 0.268 1.707 -0.021 1.093 -0.113 RESID 964 (R): 0.156 0.288 1.266 -0.507 0.860 -0.410 RESID 965 (D): 1.664 0.309 1.433 1.129 0.348 1.540 RESID 966 (W): 0.614 0.155 -0.612 0.032 -1.339 1.930 RESID 967 (R): 2.754 0.198 -0.110 -0.427 -0.398 -0.166 RESID 968 (K): 0.198 0.046 -0.359 0.845 1.072 -0.153 RESID 969 (E): 0.843 -0.086 0.253 0.043 -0.733 0.108 RESID 970 (M): -1.059 0.052 2.343 1.437 0.866 -0.554 RESID 971 (T): 8.066 -0.125 -0.257 0.723 0.172 0.997 RESID 972 (V): -0.667 -0.330 -0.836 1.482 -0.041 0.313 RESID 973 (Q): 0.390 -0.071 -0.587 0.104 1.352 -0.405 RESID 974 (Q): -0.702 0.064 1.091 0.718 1.108 0.120 RESID 975 (F): 0.288 0.158 -1.774 0.226 0.693 0.632 RESID 976 (L): 0.204 0.074 1.040 -0.138 1.108 0.237 RESID 977 (D): -0.614 0.006 -0.738 0.331 0.267 0.310 RESID 978 (L): 1.626 0.003 -0.975 0.694 0.357 -0.244 RESID 979 (K): 0.470 -0.418 -0.329 0.778 1.171 -0.131 RESID 980 (E): -3.852 0.043 1.017 0.485 0.506 -0.055 RESID 981 (R): 0.477 0.199 0.809 -2.205 -0.443 0.176 RESID 982 (A): 3.231 0.029 1.966 1.562 0.939 0.935 RESID 983 (L): 0.194 0.262 -0.294 0.365 -0.397 0.026 RESID 984 (S): -0.406 0.266 -0.153 0.177 0.644 -0.162 RESID 985 (G): -0.505 ----- 1.303 0.869 ----- 0.138 RESID 986 (A): 1.658 0.010 1.555 2.082 0.479 -0.237 RESID 987 (S): -2.174 0.251 0.860 -0.612 0.443 0.227 RESID 988 (D): -3.404 0.299 -2.944 -0.637 -0.676 0.115 RESID 989 (P): ----- 0.096 1.577 0.994 0.679 ----- RESID 990 (D): 1.609 0.097 -0.584 0.777 0.274 -0.346 RESID 991 (S): 4.890 -0.052 ----- 2.183 -0.452 0.288 RESID 992 (Q): -1.557 0.183 0.842 0.792 0.457 0.094 RESID 993 (R): 1.685 0.030 0.597 0.374 0.048 0.141 RESID 994 (Y): 1.092 0.099 -1.105 2.288 0.799 0.942 RESID 995 (N): 0.138 0.318 1.012 0.343 0.205 0.088 RESID 996 (A): -1.939 0.217 0.734 0.439 0.094 -0.162 RESID 997 (W): 2.083 0.171 0.730 0.406 0.316 0.365 RESID 998 (L): 2.055 0.403 1.387 0.074 1.404 1.225 RESID 999 (E): -1.915 0.146 -0.370 -0.109 0.241 -0.035 DATA CS_STAT_INFO N RMS: 2.248 ppm Count: 58 Average Difference: -0.620 +/- 2.179 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 61 Average Difference: -0.115 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 58 Average Difference: -0.027 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 60 Average Difference: -0.295 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 0.898 ppm Count: 59 Average Difference: -0.475 +/- 0.769 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 59 Average Difference: -0.177 +/- 0.525 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.807 -0.407 RESID 946 (A): C 177.730 177.730 177.750 -0.020 RESID 946 (A): CA 52.945 52.945 52.430 0.515 RESID 946 (A): CB 19.770 19.770 19.241 0.529 RESID 946 (A): H 8.480 8.480 7.904 0.576 RESID 947 (M): N 119.619 119.619 122.182 -2.563 RESID 947 (M): HA 4.520 4.520 4.318 0.202 RESID 947 (M): C 175.878 175.878 177.083 -1.205 RESID 947 (M): CA 55.676 55.676 55.137 0.539 RESID 947 (M): CB 33.450 33.450 31.934 1.516 RESID 947 (M): H 8.468 8.468 8.484 -0.016 RESID 948 (A): N 125.737 125.737 122.199 3.538 RESID 948 (A): HA 4.167 4.167 4.053 0.114 RESID 948 (A): C 177.203 177.203 176.427 0.776 RESID 948 (A): CA 52.810 52.810 52.285 0.525 RESID 948 (A): CB 19.522 19.522 18.581 0.941 RESID 948 (A): H 8.432 8.432 8.050 0.382 RESID 949 (I): N 119.982 119.982 120.790 -0.808 RESID 949 (I): HA 4.200 4.200 4.215 -0.015 RESID 949 (I): C 175.237 175.237 176.281 -1.044 RESID 949 (I): CA 61.400 61.400 60.164 1.236 RESID 949 (I): CB 39.460 39.460 39.147 0.313 RESID 949 (I): H 8.049 8.049 8.212 -0.163 RESID 950 (A): N 127.463 127.463 128.658 -1.195 RESID 950 (A): HA 4.510 4.510 4.089 0.421 RESID 950 (A): C 176.693 176.693 177.504 -0.811 RESID 950 (A): CA 52.091 52.091 53.839 -1.748 RESID 950 (A): CB 20.060 20.060 18.930 1.130 RESID 950 (A): H 8.286 8.286 8.293 -0.007 RESID 951 (L): N 120.899 120.899 119.668 1.231 RESID 951 (L): HA 4.600 4.600 4.411 0.189 RESID 951 (L): C 177.680 177.680 176.198 1.482 RESID 951 (L): CA 54.601 54.601 54.432 0.169 RESID 951 (L): CB 44.200 44.200 42.889 1.311 RESID 951 (L): H 8.098 8.098 7.522 0.576 RESID 952 (R): N 122.793 122.793 122.543 0.250 RESID 952 (R): HA 4.557 4.557 4.199 0.358 RESID 952 (R): C 177.543 177.543 177.323 0.220 RESID 952 (R): CA 56.276 56.276 56.457 -0.181 RESID 952 (R): CB 32.830 32.830 30.983 1.847 RESID 952 (R): H 9.312 9.312 8.474 0.838 RESID 953 (D): N 122.129 122.129 120.818 1.311 RESID 953 (D): HA 4.490 4.490 4.376 0.114 RESID 953 (D): C 177.472 177.472 178.358 -0.886 RESID 953 (D): CA 58.086 58.086 58.253 -0.167 RESID 953 (D): CB 40.480 40.480 40.339 0.141 RESID 953 (D): H 8.959 8.959 8.807 0.152 RESID 954 (D): N 116.531 116.531 118.977 -2.446 RESID 954 (D): HA 4.630 4.630 4.526 0.104 RESID 954 (D): C 178.707 178.707 178.420 0.287 RESID 954 (D): CA 56.901 56.901 57.333 -0.432 RESID 954 (D): CB 40.100 40.100 40.803 -0.703 RESID 954 (D): H 8.776 8.776 8.572 0.204 RESID 955 (E): N 121.514 121.514 119.421 2.093 RESID 955 (E): HA 4.550 4.550 4.209 0.341 RESID 955 (E): C 177.302 177.302 178.810 -1.508 RESID 955 (E): CA 59.319 59.319 59.080 0.239 RESID 955 (E): CB 31.840 31.840 29.159 2.681 RESID 955 (E): H 7.692 7.692 8.601 -0.909 RESID 956 (Y): N 120.780 120.780 121.360 -0.580 RESID 956 (Y): HA 4.290 4.290 4.238 0.052 RESID 956 (Y): C 177.098 177.098 177.586 -0.488 RESID 956 (Y): CA 62.950 62.950 61.922 1.028 RESID 956 (Y): CB 38.412 38.412 38.649 -0.237 RESID 956 (Y): H 8.425 8.425 8.788 -0.363 RESID 957 (D): N 118.102 118.102 118.672 -0.570 RESID 957 (D): HA 4.370 4.370 4.342 0.028 RESID 957 (D): C 177.919 177.919 178.284 -0.365 RESID 957 (D): CA 57.654 57.654 57.039 0.615 RESID 957 (D): CB 40.531 40.531 40.505 0.026 RESID 957 (D): H 8.169 8.169 7.994 0.175 RESID 958 (E): N 121.150 121.150 121.667 -0.517 RESID 958 (E): HA 4.060 4.060 4.185 -0.125 RESID 958 (E): CA 61.110 61.110 59.193 1.917 RESID 958 (E): CB 30.830 30.830 29.546 1.284 RESID 958 (E): H 7.782 7.782 7.905 -0.123 RESID 959 (W): N 120.489 120.489 121.923 -1.434 RESID 959 (W): HA 3.369 3.369 3.657 -0.288 RESID 959 (W): C 176.651 176.651 178.036 -1.385 RESID 959 (W): CA 58.791 58.791 61.254 -2.463 RESID 959 (W): CB 27.770 27.770 29.121 -1.351 RESID 959 (W): H 8.089 8.089 8.454 -0.365 RESID 960 (Q): N 113.509 113.509 116.668 -3.159 RESID 960 (Q): HA 3.120 3.120 3.199 -0.079 RESID 960 (Q): C 179.089 179.089 178.541 0.548 RESID 960 (Q): CA 58.331 58.331 58.678 -0.347 RESID 960 (Q): CB 28.470 28.470 27.512 0.958 RESID 960 (Q): H 7.946 7.946 7.949 -0.003 RESID 961 (D): N 120.534 120.534 120.501 0.033 RESID 961 (D): HA 4.520 4.520 4.354 0.166 RESID 961 (D): C 177.660 177.660 178.692 -1.032 RESID 961 (D): CA 57.459 57.459 57.154 0.305 RESID 961 (D): CB 40.370 40.370 40.409 -0.039 RESID 961 (D): H 8.253 8.253 7.891 0.362 RESID 962 (I): N 124.280 124.280 120.758 3.522 RESID 962 (I): HA 3.070 3.070 3.021 0.049 RESID 962 (I): C 177.301 177.301 176.756 0.545 RESID 962 (I): CA 66.100 66.100 63.295 2.805 RESID 962 (I): CB 36.770 36.770 37.644 -0.874 RESID 962 (I): H 8.600 8.600 7.538 1.062 RESID 963 (I): N 121.368 121.368 120.637 0.731 RESID 963 (I): HA 3.860 3.860 3.611 0.249 RESID 963 (I): C 179.751 179.751 177.945 1.806 RESID 963 (I): CA 65.109 65.109 65.227 -0.118 RESID 963 (I): CB 38.490 38.490 37.266 1.224 RESID 963 (I): H 7.377 7.377 7.480 -0.103 RESID 964 (R): N 119.627 119.627 119.230 0.397 RESID 964 (R): HA 4.070 4.070 3.850 0.220 RESID 964 (R): C 179.065 179.065 178.876 0.189 RESID 964 (R): CA 59.154 59.154 59.539 -0.385 RESID 964 (R): CB 30.800 30.800 29.872 0.928 RESID 964 (R): H 7.209 7.209 7.695 -0.486 RESID 965 (D): N 119.847 119.847 120.565 -0.718 RESID 965 (D): HA 4.620 4.620 4.283 0.337 RESID 965 (D): C 178.787 178.787 176.862 1.925 RESID 965 (D): CA 57.417 57.417 57.049 0.368 RESID 965 (D): CB 40.615 40.615 40.362 0.253 RESID 965 (D): H 9.098 9.098 7.762 1.336 RESID 966 (W): N 118.678 118.678 115.908 2.770 RESID 966 (W): HA 4.740 4.740 4.551 0.189 RESID 966 (W): C 176.094 176.094 175.766 0.328 RESID 966 (W): CA 56.843 56.843 56.865 -0.022 RESID 966 (W): CB 28.600 28.600 29.476 -0.876 RESID 966 (W): H 9.253 9.253 7.152 2.101 RESID 967 (R): N 116.998 116.998 115.265 1.733 RESID 967 (R): HA 4.030 4.030 3.919 0.111 RESID 967 (R): C 174.965 174.965 175.525 -0.560 RESID 967 (R): CA 57.006 57.006 57.389 -0.383 RESID 967 (R): CB 26.966 26.966 27.531 -0.565 RESID 967 (R): H 7.762 7.762 7.589 0.173 RESID 968 (K): N 117.708 117.708 117.617 0.091 RESID 968 (K): HA 4.640 4.640 4.538 0.102 RESID 968 (K): C 174.258 174.258 174.635 -0.377 RESID 968 (K): CA 55.239 55.239 54.523 0.716 RESID 968 (K): CB 36.114 36.114 35.356 0.758 RESID 968 (K): H 7.462 7.462 7.588 -0.126 RESID 969 (E): N 123.352 123.352 120.533 2.819 RESID 969 (E): HA 4.167 4.167 4.343 -0.176 RESID 969 (E): C 175.962 175.962 175.376 0.586 RESID 969 (E): CA 57.146 57.146 56.551 0.595 RESID 969 (E): CB 29.500 29.500 30.002 -0.502 RESID 969 (E): H 8.559 8.559 8.547 0.012 RESID 970 (M): N 121.247 121.247 120.741 0.506 RESID 970 (M): HA 4.920 4.920 4.868 0.052 RESID 970 (M): C 176.884 176.884 174.876 2.008 RESID 970 (M): CA 55.546 55.546 53.704 1.842 RESID 970 (M): CB 36.772 36.772 35.471 1.301 RESID 970 (M): H 7.314 7.314 8.030 -0.716 RESID 971 (T): N 118.284 118.284 111.458 6.826 RESID 971 (T): HA 4.740 4.740 4.671 0.069 RESID 971 (T): C 175.112 175.112 175.626 -0.514 RESID 971 (T): CA 61.582 61.582 61.516 0.066 RESID 971 (T): CB 71.203 71.203 69.814 1.389 RESID 971 (T): H 9.129 9.129 8.168 0.961 RESID 972 (V): N 121.240 121.240 121.885 -0.645 RESID 972 (V): HA 2.730 2.730 3.151 -0.421 RESID 972 (V): C 177.014 177.014 178.004 -0.990 RESID 972 (V): CA 67.110 67.110 66.014 1.096 RESID 972 (V): CB 31.300 31.300 31.141 0.159 RESID 972 (V): H 8.745 8.745 8.408 0.337 RESID 973 (Q): N 117.672 117.672 117.873 -0.201 RESID 973 (Q): HA 3.830 3.830 3.967 -0.137 RESID 973 (Q): C 178.206 178.206 178.569 -0.363 RESID 973 (Q): CA 59.480 59.480 59.165 0.315 RESID 973 (Q): CB 28.920 28.920 27.622 1.298 RESID 973 (Q): H 8.179 8.179 8.527 -0.348 RESID 974 (Q): N 118.023 118.023 118.822 -0.799 RESID 974 (Q): HA 4.090 4.090 3.979 0.111 RESID 974 (Q): C 179.457 179.457 178.375 1.082 RESID 974 (Q): CA 59.123 59.123 59.187 -0.064 RESID 974 (Q): CB 29.150 29.150 28.037 1.113 RESID 974 (Q): H 7.797 7.797 7.868 -0.071 RESID 975 (F): N 121.801 121.801 119.559 2.242 RESID 975 (F): HA 4.350 4.350 4.253 0.097 RESID 975 (F): C 175.313 175.313 177.026 -1.713 RESID 975 (F): CA 60.973 60.973 60.608 0.365 RESID 975 (F): CB 39.715 39.715 38.829 0.886 RESID 975 (F): H 8.290 8.290 7.497 0.793 RESID 976 (L): N 119.703 119.703 119.881 -0.178 RESID 976 (L): HA 3.524 3.524 3.552 -0.028 RESID 976 (L): C 180.091 180.091 178.728 1.363 RESID 976 (L): CA 58.014 58.014 58.462 -0.448 RESID 976 (L): CB 41.427 41.427 41.046 0.381 RESID 976 (L): H 8.538 8.538 8.062 0.476 RESID 977 (D): N 119.392 119.392 119.790 -0.398 RESID 977 (D): HA 4.310 4.310 4.292 0.018 RESID 977 (D): C 178.035 178.035 178.455 -0.420 RESID 977 (D): CA 57.444 57.444 56.882 0.562 RESID 977 (D): CB 41.102 41.102 40.776 0.326 RESID 977 (D): H 8.274 8.274 8.197 0.077 RESID 978 (L): N 122.575 122.575 120.920 1.655 RESID 978 (L): HA 3.950 3.950 3.916 0.034 RESID 978 (L): C 176.975 176.975 177.970 -0.995 RESID 978 (L): CA 58.390 58.390 57.691 0.699 RESID 978 (L): CB 42.100 42.100 41.716 0.384 RESID 978 (L): H 7.648 7.648 7.715 -0.067 RESID 979 (K): N 118.441 118.441 118.002 0.439 RESID 979 (K): HA 3.180 3.180 3.505 -0.325 RESID 979 (K): C 177.972 177.972 178.168 -0.196 RESID 979 (K): CA 60.160 60.160 59.398 0.763 RESID 979 (K): CB 32.600 32.600 31.315 1.285 RESID 979 (K): H 7.958 7.958 7.947 0.011 RESID 980 (E): N 117.008 117.008 120.542 -3.534 RESID 980 (E): HA 3.960 3.960 3.887 0.073 RESID 980 (E): C 180.050 180.050 179.092 0.958 RESID 980 (E): CA 59.658 59.658 59.547 0.111 RESID 980 (E): CB 29.684 29.684 29.392 0.292 RESID 980 (E): H 7.994 7.994 8.104 -0.110 RESID 981 (R): N 119.530 119.530 118.789 0.741 RESID 981 (R): HA 4.180 4.180 3.987 0.193 RESID 981 (R): C 179.556 179.556 178.740 0.816 RESID 981 (R): CA 56.930 56.930 59.017 -2.087 RESID 981 (R): CB 29.750 29.750 30.164 -0.414 RESID 981 (R): H 8.159 8.159 7.893 0.266 RESID 982 (A): N 126.163 126.163 123.007 3.156 RESID 982 (A): HA 4.250 4.250 4.199 0.051 RESID 982 (A): C 182.415 182.415 180.443 1.972 RESID 982 (A): CA 56.417 56.417 54.829 1.588 RESID 982 (A): CB 19.610 19.610 18.628 0.982 RESID 982 (A): H 8.947 8.947 8.002 0.945 RESID 983 (L): N 119.414 119.414 119.248 0.166 RESID 983 (L): HA 4.430 4.430 4.185 0.245 RESID 983 (L): C 178.652 178.652 179.071 -0.419 RESID 983 (L): CA 57.576 57.576 57.227 0.348 RESID 983 (L): CB 41.370 41.370 41.518 -0.148 RESID 983 (L): H 8.638 8.638 8.758 -0.120 RESID 984 (S): N 113.275 113.275 114.223 -0.948 RESID 984 (S): HA 4.690 4.690 4.437 0.253 RESID 984 (S): C 174.726 174.726 175.251 -0.525 RESID 984 (S): CA 59.300 59.300 58.281 1.019 RESID 984 (S): CB 64.400 64.400 63.490 0.910 RESID 984 (S): H 7.736 7.736 7.819 -0.083 RESID 985 (G): N 108.346 108.346 108.170 0.176 RESID 985 (G): C 174.740 174.740 173.939 0.801 RESID 985 (G): CA 45.763 45.763 44.840 0.923 RESID 985 (G): H 7.880 7.880 7.730 0.150 RESID 986 (A): N 123.024 123.024 122.135 0.889 RESID 986 (A): HA 4.390 4.390 4.335 0.055 RESID 986 (A): C 177.887 177.887 177.364 0.523 RESID 986 (A): CA 53.814 53.814 51.677 2.137 RESID 986 (A): CB 20.400 20.400 20.021 0.379 RESID 986 (A): H 7.790 7.790 8.031 -0.241 RESID 987 (S): N 111.887 111.887 115.924 -4.037 RESID 987 (S): HA 4.730 4.730 4.433 0.297 RESID 987 (S): C 174.429 174.429 173.804 0.625 RESID 987 (S): CA 57.629 57.629 58.779 -1.150 RESID 987 (S): CB 64.309 64.309 63.410 0.899 RESID 987 (S): H 8.810 8.810 8.681 0.129 RESID 988 (D): N 120.053 120.053 122.301 -2.248 RESID 988 (D): HA 4.935 4.935 4.572 0.363 RESID 988 (D): C 173.389 173.389 175.903 -2.514 RESID 988 (D): CA 53.413 53.413 54.281 -0.868 RESID 988 (D): CB 40.160 40.160 40.814 -0.654 RESID 988 (D): H 7.933 7.933 7.956 -0.023 RESID 989 (P): HA 4.320 4.320 4.456 -0.136 RESID 989 (P): C 179.464 179.464 178.091 1.373 RESID 989 (P): CA 66.756 66.756 65.755 1.001 RESID 989 (P): CB 32.642 32.642 31.814 0.828 RESID 990 (D): N 118.727 118.727 117.408 1.319 RESID 990 (D): HA 4.587 4.587 4.649 -0.062 RESID 990 (D): C 178.185 178.185 178.746 -0.561 RESID 990 (D): CA 58.127 58.127 57.141 0.986 RESID 990 (D): CB 40.190 40.190 39.920 0.270 RESID 990 (D): H 8.418 8.418 8.828 -0.410 RESID 991 (S): N 121.204 121.204 116.355 4.849 RESID 991 (S): HA 4.278 4.278 4.278 -0.000 RESID 991 (S): CA 64.100 64.100 61.376 2.724 RESID 991 (S): CB 62.832 62.832 63.104 -0.272 RESID 991 (S): H 8.093 8.093 7.769 0.324 RESID 992 (Q): N 119.137 119.137 120.534 -1.397 RESID 992 (Q): HA 4.284 4.284 4.076 0.208 RESID 992 (Q): C 179.621 179.621 178.610 1.011 RESID 992 (Q): CA 59.670 59.670 58.800 0.870 RESID 992 (Q): CB 28.730 28.730 28.408 0.322 RESID 992 (Q): H 8.131 8.131 7.957 0.174 RESID 993 (R): N 122.037 122.037 120.315 1.722 RESID 993 (R): HA 4.174 4.174 4.116 0.058 RESID 993 (R): C 179.465 179.465 178.869 0.596 RESID 993 (R): CA 59.892 59.892 59.476 0.416 RESID 993 (R): CB 30.292 30.292 30.273 0.019 RESID 993 (R): H 8.345 8.345 8.115 0.230 RESID 994 (Y): N 122.855 122.855 121.431 1.424 RESID 994 (Y): HA 4.600 4.600 4.386 0.214 RESID 994 (Y): C 176.468 176.468 177.538 -1.070 RESID 994 (Y): CA 63.678 63.678 61.484 2.194 RESID 994 (Y): CB 39.300 39.300 38.405 0.895 RESID 994 (Y): H 9.285 9.285 8.400 0.885 RESID 995 (N): N 117.831 117.831 117.720 0.111 RESID 995 (N): HA 4.549 4.549 4.203 0.346 RESID 995 (N): C 178.763 178.763 177.702 1.061 RESID 995 (N): CA 56.942 56.942 56.634 0.308 RESID 995 (N): CB 38.440 38.440 38.229 0.211 RESID 995 (N): H 8.678 8.678 8.287 0.391 RESID 996 (A): N 122.157 122.157 123.864 -1.707 RESID 996 (A): HA 4.370 4.370 4.133 0.237 RESID 996 (A): C 179.848 179.848 179.085 0.763 RESID 996 (A): CA 55.317 55.317 54.810 0.507 RESID 996 (A): CB 18.690 18.690 18.540 0.151 RESID 996 (A): H 7.984 7.984 8.079 -0.095 RESID 997 (W): N 123.610 123.610 121.548 2.062 RESID 997 (W): HA 4.381 4.381 4.184 0.197 RESID 997 (W): C 178.383 178.383 177.858 0.525 RESID 997 (W): CA 62.182 62.182 62.285 -0.103 RESID 997 (W): CB 29.300 29.300 29.140 0.160 RESID 997 (W): H 8.760 8.760 8.409 0.351 RESID 998 (L): N 120.247 120.247 118.784 1.463 RESID 998 (L): HA 3.570 3.570 3.444 0.126 RESID 998 (L): C 180.003 180.003 178.930 1.073 RESID 998 (L): CA 57.923 57.923 57.863 0.060 RESID 998 (L): CB 42.600 42.600 41.292 1.308 RESID 998 (L): H 9.030 9.030 8.114 0.916 RESID 999 (E): N 118.449 118.449 120.303 -1.854 RESID 999 (E): HA 4.066 4.066 3.910 0.156 RESID 999 (E): C 178.785 178.785 179.133 -0.348 RESID 999 (E): CA 59.473 59.473 59.573 -0.100 RESID 999 (E): CB 29.860 29.860 29.592 0.268 RESID 999 (E): H 7.574 7.574 7.606 -0.032 N HA C CA CB H RESID 947 (M): -2.563 0.202 -1.205 0.539 1.516 -0.016 RESID 948 (A): 3.538 0.114 0.776 0.525 0.941 0.382 RESID 949 (I): -0.808 -0.015 -1.044 1.236 0.313 -0.163 RESID 950 (A): -1.195 0.421 -0.811 -1.748 1.130 -0.007 RESID 951 (L): 1.231 0.189 1.482 0.169 1.311 0.576 RESID 952 (R): 0.250 0.358 0.220 -0.181 1.847 0.838 RESID 953 (D): 1.311 0.114 -0.886 -0.167 0.141 0.152 RESID 954 (D): -2.446 0.104 0.287 -0.432 -0.703 0.204 RESID 955 (E): 2.093 0.341 -1.508 0.239 2.681 -0.909 RESID 956 (Y): -0.580 0.052 -0.488 1.028 -0.237 -0.363 RESID 957 (D): -0.570 0.028 -0.365 0.615 0.026 0.175 RESID 958 (E): -0.517 -0.125 ----- 1.917 1.284 -0.123 RESID 959 (W): -1.434 -0.288 -1.385 -2.463 -1.351 -0.365 RESID 960 (Q): -3.159 -0.079 0.548 -0.347 0.958 -0.003 RESID 961 (D): 0.033 0.166 -1.032 0.305 -0.039 0.362 RESID 962 (I): 3.522 0.049 0.545 2.805 -0.874 1.062 RESID 963 (I): 0.731 0.249 1.806 -0.118 1.224 -0.103 RESID 964 (R): 0.397 0.220 0.189 -0.385 0.928 -0.486 RESID 965 (D): -0.718 0.337 1.925 0.368 0.253 1.336 RESID 966 (W): 2.770 0.189 0.328 -0.022 -0.876 2.101 RESID 967 (R): 1.733 0.111 -0.560 -0.383 -0.565 0.173 RESID 968 (K): 0.091 0.102 -0.377 0.716 0.758 -0.126 RESID 969 (E): 2.819 -0.176 0.586 0.595 -0.502 0.012 RESID 970 (M): 0.506 0.052 2.008 1.842 1.301 -0.716 RESID 971 (T): 6.826 0.069 -0.514 0.066 1.389 0.961 RESID 972 (V): -0.645 -0.421 -0.990 1.096 0.159 0.337 RESID 973 (Q): -0.201 -0.137 -0.363 0.315 1.298 -0.348 RESID 974 (Q): -0.799 0.111 1.082 -0.064 1.113 -0.071 RESID 975 (F): 2.242 0.097 -1.713 0.365 0.886 0.793 RESID 976 (L): -0.178 -0.028 1.363 -0.448 0.381 0.476 RESID 977 (D): -0.398 0.018 -0.420 0.562 0.326 0.077 RESID 978 (L): 1.655 0.034 -0.995 0.699 0.384 -0.067 RESID 979 (K): 0.439 -0.325 -0.196 0.763 1.285 0.011 RESID 980 (E): -3.534 0.073 0.958 0.111 0.292 -0.110 RESID 981 (R): 0.741 0.193 0.816 -2.087 -0.414 0.266 RESID 982 (A): 3.156 0.051 1.972 1.588 0.982 0.945 RESID 983 (L): 0.166 0.245 -0.419 0.348 -0.148 -0.120 RESID 984 (S): -0.948 0.253 -0.525 1.019 0.910 -0.083 RESID 985 (G): 0.176 ----- 0.801 0.923 ----- 0.150 RESID 986 (A): 0.889 0.055 0.523 2.137 0.379 -0.241 RESID 987 (S): -4.037 0.297 0.625 -1.150 0.899 0.129 RESID 988 (D): -2.248 0.363 -2.514 -0.868 -0.654 -0.023 RESID 989 (P): ----- -0.136 1.373 1.001 0.828 ----- RESID 990 (D): 1.319 -0.062 -0.561 0.986 0.270 -0.410 RESID 991 (S): 4.849 -0.000 ----- 2.724 -0.272 0.324 RESID 992 (Q): -1.397 0.208 1.011 0.870 0.322 0.174 RESID 993 (R): 1.722 0.058 0.596 0.416 0.019 0.230 RESID 994 (Y): 1.424 0.214 -1.070 2.194 0.895 0.885 RESID 995 (N): 0.111 0.346 1.061 0.308 0.211 0.391 RESID 996 (A): -1.707 0.237 0.763 0.507 0.151 -0.095 RESID 997 (W): 2.062 0.197 0.525 -0.103 0.160 0.351 RESID 998 (L): 1.463 0.126 1.073 0.060 1.308 0.916 RESID 999 (E): -1.854 0.156 -0.348 -0.100 0.268 -0.032 DATA CS_STAT_INFO N RMS: 2.014 ppm Count: 58 Average Difference: -0.371 +/- 1.997 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 61 Average Difference: -0.116 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 58 Average Difference: -0.058 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 60 Average Difference: -0.357 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 59 Average Difference: -0.529 +/- 0.794 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 59 Average Difference: -0.178 +/- 0.520 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.465 -0.065 RESID 946 (A): C 177.730 177.730 177.979 -0.249 RESID 946 (A): CA 52.945 52.945 51.800 1.145 RESID 946 (A): CB 19.770 19.770 19.769 0.001 RESID 946 (A): H 8.480 8.480 8.299 0.181 RESID 947 (M): N 119.619 119.619 120.968 -1.349 RESID 947 (M): HA 4.520 4.520 4.131 0.389 RESID 947 (M): C 175.878 175.878 177.911 -2.033 RESID 947 (M): CA 55.676 55.676 57.046 -1.370 RESID 947 (M): CB 33.450 33.450 32.623 0.827 RESID 947 (M): H 8.468 8.468 8.159 0.309 RESID 948 (A): N 125.737 125.737 124.498 1.239 RESID 948 (A): HA 4.167 4.167 4.161 0.006 RESID 948 (A): C 177.203 177.203 178.219 -1.016 RESID 948 (A): CA 52.810 52.810 53.988 -1.178 RESID 948 (A): CB 19.522 19.522 18.465 1.057 RESID 948 (A): H 8.432 8.432 7.977 0.455 RESID 949 (I): N 119.982 119.982 110.885 9.097 RESID 949 (I): HA 4.200 4.200 4.403 -0.203 RESID 949 (I): C 175.237 175.237 174.020 1.217 RESID 949 (I): CA 61.400 61.400 60.133 1.267 RESID 949 (I): CB 39.460 39.460 40.606 -1.146 RESID 949 (I): H 8.049 8.049 7.506 0.543 RESID 950 (A): N 127.463 127.463 124.502 2.961 RESID 950 (A): HA 4.510 4.510 4.481 0.029 RESID 950 (A): C 176.693 176.693 177.198 -0.505 RESID 950 (A): CA 52.091 52.091 51.790 0.301 RESID 950 (A): CB 20.060 20.060 19.400 0.660 RESID 950 (A): H 8.286 8.286 8.288 -0.002 RESID 951 (L): N 120.899 120.899 120.831 0.068 RESID 951 (L): HA 4.600 4.600 4.425 0.175 RESID 951 (L): C 177.680 177.680 176.750 0.930 RESID 951 (L): CA 54.601 54.601 54.834 -0.233 RESID 951 (L): CB 44.200 44.200 42.660 1.540 RESID 951 (L): H 8.098 8.098 7.719 0.379 RESID 952 (R): N 122.793 122.793 121.417 1.376 RESID 952 (R): HA 4.557 4.557 4.443 0.114 RESID 952 (R): C 177.543 177.543 176.880 0.663 RESID 952 (R): CA 56.276 56.276 55.648 0.628 RESID 952 (R): CB 32.830 32.830 31.385 1.445 RESID 952 (R): H 9.312 9.312 8.194 1.118 RESID 953 (D): N 122.129 122.129 121.485 0.644 RESID 953 (D): HA 4.490 4.490 4.406 0.084 RESID 953 (D): C 177.472 177.472 178.224 -0.752 RESID 953 (D): CA 58.086 58.086 58.159 -0.073 RESID 953 (D): CB 40.480 40.480 40.285 0.195 RESID 953 (D): H 8.959 8.959 8.849 0.110 RESID 954 (D): N 116.531 116.531 118.608 -2.077 RESID 954 (D): HA 4.630 4.630 4.458 0.172 RESID 954 (D): C 178.707 178.707 178.464 0.243 RESID 954 (D): CA 56.901 56.901 57.306 -0.405 RESID 954 (D): CB 40.100 40.100 40.059 0.041 RESID 954 (D): H 8.776 8.776 8.602 0.174 RESID 955 (E): N 121.514 121.514 119.904 1.610 RESID 955 (E): HA 4.550 4.550 4.198 0.352 RESID 955 (E): C 177.302 177.302 178.841 -1.539 RESID 955 (E): CA 59.319 59.319 58.930 0.389 RESID 955 (E): CB 31.840 31.840 29.204 2.636 RESID 955 (E): H 7.692 7.692 8.633 -0.941 RESID 956 (Y): N 120.780 120.780 121.409 -0.629 RESID 956 (Y): HA 4.290 4.290 4.177 0.113 RESID 956 (Y): C 177.098 177.098 177.406 -0.308 RESID 956 (Y): CA 62.950 62.950 62.081 0.869 RESID 956 (Y): CB 38.412 38.412 38.564 -0.152 RESID 956 (Y): H 8.425 8.425 8.992 -0.567 RESID 957 (D): N 118.102 118.102 118.769 -0.667 RESID 957 (D): HA 4.370 4.370 4.332 0.038 RESID 957 (D): C 177.919 177.919 178.450 -0.531 RESID 957 (D): CA 57.654 57.654 56.984 0.670 RESID 957 (D): CB 40.531 40.531 40.475 0.056 RESID 957 (D): H 8.169 8.169 7.968 0.201 RESID 958 (E): N 121.150 121.150 121.257 -0.107 RESID 958 (E): HA 4.060 4.060 4.211 -0.151 RESID 958 (E): CA 61.110 61.110 59.254 1.856 RESID 958 (E): CB 30.830 30.830 29.516 1.314 RESID 958 (E): H 7.782 7.782 7.721 0.061 RESID 959 (W): N 120.489 120.489 122.296 -1.807 RESID 959 (W): HA 3.369 3.369 3.844 -0.475 RESID 959 (W): C 176.651 176.651 178.014 -1.363 RESID 959 (W): CA 58.791 58.791 61.002 -2.212 RESID 959 (W): CB 27.770 27.770 28.947 -1.177 RESID 959 (W): H 8.089 8.089 8.340 -0.251 RESID 960 (Q): N 113.509 113.509 116.692 -3.183 RESID 960 (Q): HA 3.120 3.120 3.272 -0.152 RESID 960 (Q): C 179.089 179.089 178.538 0.551 RESID 960 (Q): CA 58.331 58.331 58.564 -0.233 RESID 960 (Q): CB 28.470 28.470 27.528 0.942 RESID 960 (Q): H 7.946 7.946 7.855 0.091 RESID 961 (D): N 120.534 120.534 120.837 -0.303 RESID 961 (D): HA 4.520 4.520 4.330 0.190 RESID 961 (D): C 177.660 177.660 178.668 -1.008 RESID 961 (D): CA 57.459 57.459 57.206 0.253 RESID 961 (D): CB 40.370 40.370 40.428 -0.058 RESID 961 (D): H 8.253 8.253 8.103 0.150 RESID 962 (I): N 124.280 124.280 120.665 3.615 RESID 962 (I): HA 3.070 3.070 2.906 0.164 RESID 962 (I): C 177.301 177.301 176.720 0.581 RESID 962 (I): CA 66.100 66.100 63.210 2.890 RESID 962 (I): CB 36.770 36.770 37.782 -1.012 RESID 962 (I): H 8.600 8.600 7.680 0.920 RESID 963 (I): N 121.368 121.368 121.024 0.344 RESID 963 (I): HA 3.860 3.860 3.605 0.255 RESID 963 (I): C 179.751 179.751 177.859 1.892 RESID 963 (I): CA 65.109 65.109 65.380 -0.271 RESID 963 (I): CB 38.490 38.490 37.460 1.030 RESID 963 (I): H 7.377 7.377 7.433 -0.056 RESID 964 (R): N 119.627 119.627 118.953 0.674 RESID 964 (R): HA 4.070 4.070 3.848 0.222 RESID 964 (R): C 179.065 179.065 178.881 0.184 RESID 964 (R): CA 59.154 59.154 59.457 -0.303 RESID 964 (R): CB 30.800 30.800 29.882 0.918 RESID 964 (R): H 7.209 7.209 7.750 -0.541 RESID 965 (D): N 119.847 119.847 120.923 -1.076 RESID 965 (D): HA 4.620 4.620 4.256 0.364 RESID 965 (D): C 178.787 178.787 177.150 1.637 RESID 965 (D): CA 57.417 57.417 56.672 0.745 RESID 965 (D): CB 40.615 40.615 40.195 0.420 RESID 965 (D): H 9.098 9.098 7.629 1.469 RESID 966 (W): N 118.678 118.678 117.393 1.285 RESID 966 (W): HA 4.740 4.740 4.581 0.159 RESID 966 (W): C 176.094 176.094 176.349 -0.255 RESID 966 (W): CA 56.843 56.843 56.866 -0.023 RESID 966 (W): CB 28.600 28.600 29.738 -1.139 RESID 966 (W): H 9.253 9.253 7.430 1.823 RESID 967 (R): N 116.998 116.998 114.520 2.478 RESID 967 (R): HA 4.030 4.030 3.820 0.210 RESID 967 (R): C 174.965 174.965 175.199 -0.234 RESID 967 (R): CA 57.006 57.006 57.471 -0.465 RESID 967 (R): CB 26.966 26.966 27.470 -0.504 RESID 967 (R): H 7.762 7.762 7.696 0.066 RESID 968 (K): N 117.708 117.708 117.493 0.215 RESID 968 (K): HA 4.640 4.640 4.605 0.035 RESID 968 (K): C 174.258 174.258 174.325 -0.067 RESID 968 (K): CA 55.239 55.239 54.395 0.843 RESID 968 (K): CB 36.114 36.114 35.266 0.848 RESID 968 (K): H 7.462 7.462 7.611 -0.149 RESID 969 (E): N 123.352 123.352 122.576 0.776 RESID 969 (E): HA 4.167 4.167 4.372 -0.205 RESID 969 (E): C 175.962 175.962 175.591 0.371 RESID 969 (E): CA 57.146 57.146 56.338 0.808 RESID 969 (E): CB 29.500 29.500 30.343 -0.843 RESID 969 (E): H 8.559 8.559 8.518 0.041 RESID 970 (M): N 121.247 121.247 122.171 -0.924 RESID 970 (M): HA 4.920 4.920 4.944 -0.024 RESID 970 (M): C 176.884 176.884 175.247 1.637 RESID 970 (M): CA 55.546 55.546 53.315 2.231 RESID 970 (M): CB 36.772 36.772 36.105 0.667 RESID 970 (M): H 7.314 7.314 8.080 -0.766 RESID 971 (T): N 118.284 118.284 112.939 5.345 RESID 971 (T): HA 4.740 4.740 4.551 0.189 RESID 971 (T): C 175.112 175.112 175.453 -0.341 RESID 971 (T): CA 61.582 61.582 61.921 -0.339 RESID 971 (T): CB 71.203 71.203 69.687 1.516 RESID 971 (T): H 9.129 9.129 8.366 0.763 RESID 972 (V): N 121.240 121.240 121.594 -0.354 RESID 972 (V): HA 2.730 2.730 3.083 -0.353 RESID 972 (V): C 177.014 177.014 177.878 -0.864 RESID 972 (V): CA 67.110 67.110 65.867 1.243 RESID 972 (V): CB 31.300 31.300 31.004 0.296 RESID 972 (V): H 8.745 8.745 8.244 0.501 RESID 973 (Q): N 117.672 117.672 118.435 -0.763 RESID 973 (Q): HA 3.830 3.830 3.958 -0.128 RESID 973 (Q): C 178.206 178.206 178.227 -0.021 RESID 973 (Q): CA 59.480 59.480 59.208 0.272 RESID 973 (Q): CB 28.920 28.920 28.033 0.887 RESID 973 (Q): H 8.179 8.179 8.530 -0.351 RESID 974 (Q): N 118.023 118.023 118.647 -0.624 RESID 974 (Q): HA 4.090 4.090 4.047 0.043 RESID 974 (Q): C 179.457 179.457 178.311 1.146 RESID 974 (Q): CA 59.123 59.123 58.822 0.301 RESID 974 (Q): CB 29.150 29.150 27.992 1.158 RESID 974 (Q): H 7.797 7.797 7.699 0.098 RESID 975 (F): N 121.801 121.801 120.791 1.010 RESID 975 (F): HA 4.350 4.350 4.215 0.135 RESID 975 (F): C 175.313 175.313 177.106 -1.793 RESID 975 (F): CA 60.973 60.973 61.032 -0.059 RESID 975 (F): CB 39.715 39.715 38.917 0.798 RESID 975 (F): H 8.290 8.290 7.426 0.864 RESID 976 (L): N 119.703 119.703 119.657 0.046 RESID 976 (L): HA 3.524 3.524 3.644 -0.120 RESID 976 (L): C 180.091 180.091 178.694 1.397 RESID 976 (L): CA 58.014 58.014 58.082 -0.068 RESID 976 (L): CB 41.427 41.427 40.391 1.036 RESID 976 (L): H 8.538 8.538 8.141 0.397 RESID 977 (D): N 119.392 119.392 119.873 -0.481 RESID 977 (D): HA 4.310 4.310 4.340 -0.030 RESID 977 (D): C 178.035 178.035 178.758 -0.723 RESID 977 (D): CA 57.444 57.444 56.824 0.620 RESID 977 (D): CB 41.102 41.102 40.847 0.255 RESID 977 (D): H 8.274 8.274 7.922 0.352 RESID 978 (L): N 122.575 122.575 120.939 1.636 RESID 978 (L): HA 3.950 3.950 3.863 0.087 RESID 978 (L): C 176.975 176.975 178.002 -1.027 RESID 978 (L): CA 58.390 58.390 57.951 0.439 RESID 978 (L): CB 42.100 42.100 41.801 0.299 RESID 978 (L): H 7.648 7.648 8.132 -0.484 RESID 979 (K): N 118.441 118.441 118.213 0.228 RESID 979 (K): HA 3.180 3.180 3.483 -0.303 RESID 979 (K): C 177.972 177.972 177.990 -0.018 RESID 979 (K): CA 60.160 60.160 59.245 0.915 RESID 979 (K): CB 32.600 32.600 31.330 1.270 RESID 979 (K): H 7.958 7.958 8.026 -0.068 RESID 980 (E): N 117.008 117.008 120.639 -3.631 RESID 980 (E): HA 3.960 3.960 3.884 0.076 RESID 980 (E): C 180.050 180.050 179.141 0.909 RESID 980 (E): CA 59.658 59.658 59.595 0.063 RESID 980 (E): CB 29.684 29.684 29.416 0.268 RESID 980 (E): H 7.994 7.994 8.013 -0.019 RESID 981 (R): N 119.530 119.530 118.209 1.321 RESID 981 (R): HA 4.180 4.180 4.029 0.151 RESID 981 (R): C 179.556 179.556 178.638 0.918 RESID 981 (R): CA 56.930 56.930 58.553 -1.623 RESID 981 (R): CB 29.750 29.750 29.846 -0.096 RESID 981 (R): H 8.159 8.159 7.877 0.282 RESID 982 (A): N 126.163 126.163 122.919 3.244 RESID 982 (A): HA 4.250 4.250 4.133 0.117 RESID 982 (A): C 182.415 182.415 180.419 1.996 RESID 982 (A): CA 56.417 56.417 54.901 1.516 RESID 982 (A): CB 19.610 19.610 18.531 1.079 RESID 982 (A): H 8.947 8.947 8.149 0.798 RESID 983 (L): N 119.414 119.414 119.485 -0.071 RESID 983 (L): HA 4.430 4.430 4.176 0.254 RESID 983 (L): C 178.652 178.652 178.879 -0.227 RESID 983 (L): CA 57.576 57.576 57.226 0.350 RESID 983 (L): CB 41.370 41.370 41.739 -0.369 RESID 983 (L): H 8.638 8.638 8.678 -0.040 RESID 984 (S): N 113.275 113.275 113.761 -0.486 RESID 984 (S): HA 4.690 4.690 4.394 0.296 RESID 984 (S): C 174.726 174.726 175.315 -0.589 RESID 984 (S): CA 59.300 59.300 58.741 0.559 RESID 984 (S): CB 64.400 64.400 63.702 0.698 RESID 984 (S): H 7.736 7.736 7.888 -0.152 RESID 985 (G): N 108.346 108.346 109.272 -0.926 RESID 985 (G): C 174.740 174.740 173.931 0.809 RESID 985 (G): CA 45.763 45.763 44.761 1.002 RESID 985 (G): H 7.880 7.880 7.658 0.222 RESID 986 (A): N 123.024 123.024 123.136 -0.112 RESID 986 (A): HA 4.390 4.390 4.315 0.075 RESID 986 (A): C 177.887 177.887 177.304 0.583 RESID 986 (A): CA 53.814 53.814 51.861 1.953 RESID 986 (A): CB 20.400 20.400 19.602 0.798 RESID 986 (A): H 7.790 7.790 7.986 -0.196 RESID 987 (S): N 111.887 111.887 115.383 -3.496 RESID 987 (S): HA 4.730 4.730 4.505 0.225 RESID 987 (S): C 174.429 174.429 174.045 0.384 RESID 987 (S): CA 57.629 57.629 58.311 -0.682 RESID 987 (S): CB 64.309 64.309 63.437 0.872 RESID 987 (S): H 8.810 8.810 8.568 0.242 RESID 988 (D): N 120.053 120.053 125.107 -5.054 RESID 988 (D): HA 4.935 4.935 4.636 0.299 RESID 988 (D): C 173.389 173.389 176.135 -2.746 RESID 988 (D): CA 53.413 53.413 54.530 -1.117 RESID 988 (D): CB 40.160 40.160 40.949 -0.789 RESID 988 (D): H 7.933 7.933 7.954 -0.021 RESID 989 (P): HA 4.320 4.320 4.196 0.124 RESID 989 (P): C 179.464 179.464 178.183 1.281 RESID 989 (P): CA 66.756 66.756 66.006 0.750 RESID 989 (P): CB 32.642 32.642 31.916 0.726 RESID 990 (D): N 118.727 118.727 118.447 0.280 RESID 990 (D): HA 4.587 4.587 4.426 0.161 RESID 990 (D): C 178.185 178.185 178.798 -0.613 RESID 990 (D): CA 58.127 58.127 57.180 0.947 RESID 990 (D): CB 40.190 40.190 39.616 0.574 RESID 990 (D): H 8.418 8.418 8.666 -0.248 RESID 991 (S): N 121.204 121.204 115.630 5.574 RESID 991 (S): HA 4.278 4.278 4.274 0.004 RESID 991 (S): CA 64.100 64.100 61.959 2.141 RESID 991 (S): CB 62.832 62.832 62.976 -0.144 RESID 991 (S): H 8.093 8.093 8.180 -0.087 RESID 992 (Q): N 119.137 119.137 120.423 -1.286 RESID 992 (Q): HA 4.284 4.284 4.089 0.195 RESID 992 (Q): C 179.621 179.621 178.407 1.214 RESID 992 (Q): CA 59.670 59.670 58.804 0.866 RESID 992 (Q): CB 28.730 28.730 28.277 0.453 RESID 992 (Q): H 8.131 8.131 8.366 -0.235 RESID 993 (R): N 122.037 122.037 120.697 1.340 RESID 993 (R): HA 4.174 4.174 4.150 0.024 RESID 993 (R): C 179.465 179.465 178.899 0.566 RESID 993 (R): CA 59.892 59.892 59.664 0.228 RESID 993 (R): CB 30.292 30.292 30.322 -0.030 RESID 993 (R): H 8.345 8.345 8.204 0.141 RESID 994 (Y): N 122.855 122.855 121.752 1.103 RESID 994 (Y): HA 4.600 4.600 4.502 0.098 RESID 994 (Y): C 176.468 176.468 177.417 -0.949 RESID 994 (Y): CA 63.678 63.678 61.812 1.866 RESID 994 (Y): CB 39.300 39.300 38.483 0.817 RESID 994 (Y): H 9.285 9.285 8.542 0.743 RESID 995 (N): N 117.831 117.831 117.908 -0.077 RESID 995 (N): HA 4.549 4.549 4.177 0.372 RESID 995 (N): C 178.763 178.763 177.615 1.148 RESID 995 (N): CA 56.942 56.942 56.237 0.705 RESID 995 (N): CB 38.440 38.440 38.506 -0.066 RESID 995 (N): H 8.678 8.678 8.345 0.333 RESID 996 (A): N 122.157 122.157 124.200 -2.043 RESID 996 (A): HA 4.370 4.370 4.112 0.258 RESID 996 (A): C 179.848 179.848 178.859 0.989 RESID 996 (A): CA 55.317 55.317 54.954 0.363 RESID 996 (A): CB 18.690 18.690 18.536 0.154 RESID 996 (A): H 7.984 7.984 8.246 -0.262 RESID 997 (W): N 123.610 123.610 121.438 2.172 RESID 997 (W): HA 4.381 4.381 4.190 0.191 RESID 997 (W): C 178.383 178.383 177.784 0.599 RESID 997 (W): CA 62.182 62.182 62.242 -0.060 RESID 997 (W): CB 29.300 29.300 29.097 0.203 RESID 997 (W): H 8.760 8.760 8.454 0.306 RESID 998 (L): N 120.247 120.247 118.219 2.028 RESID 998 (L): HA 3.570 3.570 3.389 0.181 RESID 998 (L): C 180.003 180.003 178.740 1.263 RESID 998 (L): CA 57.923 57.923 57.965 -0.042 RESID 998 (L): CB 42.600 42.600 41.340 1.260 RESID 998 (L): H 9.030 9.030 7.970 1.060 RESID 999 (E): N 118.449 118.449 120.349 -1.900 RESID 999 (E): HA 4.066 4.066 3.943 0.123 RESID 999 (E): C 178.785 178.785 179.115 -0.330 RESID 999 (E): CA 59.473 59.473 59.578 -0.105 RESID 999 (E): CB 29.860 29.860 29.672 0.188 RESID 999 (E): H 7.574 7.574 7.638 -0.064 N HA C CA CB H RESID 947 (M): -1.349 0.389 -2.033 -1.370 0.827 0.309 RESID 948 (A): 1.239 0.006 -1.016 -1.178 1.057 0.455 RESID 949 (I): 9.097 -0.203 1.217 1.267 -1.146 0.543 RESID 950 (A): 2.961 0.029 -0.505 0.301 0.660 -0.002 RESID 951 (L): 0.068 0.175 0.930 -0.233 1.540 0.379 RESID 952 (R): 1.376 0.114 0.663 0.628 1.445 1.118 RESID 953 (D): 0.644 0.084 -0.752 -0.073 0.195 0.110 RESID 954 (D): -2.077 0.172 0.243 -0.405 0.041 0.174 RESID 955 (E): 1.610 0.352 -1.539 0.389 2.636 -0.941 RESID 956 (Y): -0.629 0.113 -0.308 0.869 -0.152 -0.567 RESID 957 (D): -0.667 0.038 -0.531 0.670 0.056 0.201 RESID 958 (E): -0.107 -0.151 ----- 1.856 1.314 0.061 RESID 959 (W): -1.807 -0.475 -1.363 -2.212 -1.177 -0.251 RESID 960 (Q): -3.183 -0.152 0.551 -0.233 0.942 0.091 RESID 961 (D): -0.303 0.190 -1.008 0.253 -0.058 0.150 RESID 962 (I): 3.615 0.164 0.581 2.890 -1.012 0.920 RESID 963 (I): 0.344 0.255 1.892 -0.271 1.030 -0.056 RESID 964 (R): 0.674 0.222 0.184 -0.303 0.918 -0.541 RESID 965 (D): -1.076 0.364 1.637 0.745 0.420 1.469 RESID 966 (W): 1.285 0.159 -0.255 -0.023 -1.139 1.823 RESID 967 (R): 2.478 0.210 -0.234 -0.465 -0.504 0.066 RESID 968 (K): 0.215 0.035 -0.067 0.843 0.848 -0.149 RESID 969 (E): 0.776 -0.205 0.371 0.808 -0.843 0.041 RESID 970 (M): -0.924 -0.024 1.637 2.231 0.667 -0.766 RESID 971 (T): 5.345 0.189 -0.341 -0.339 1.516 0.763 RESID 972 (V): -0.354 -0.353 -0.864 1.243 0.296 0.501 RESID 973 (Q): -0.763 -0.128 -0.021 0.272 0.887 -0.351 RESID 974 (Q): -0.624 0.043 1.146 0.301 1.158 0.098 RESID 975 (F): 1.010 0.135 -1.793 -0.059 0.798 0.864 RESID 976 (L): 0.046 -0.120 1.397 -0.068 1.036 0.397 RESID 977 (D): -0.481 -0.030 -0.723 0.620 0.255 0.352 RESID 978 (L): 1.636 0.087 -1.027 0.439 0.299 -0.484 RESID 979 (K): 0.228 -0.303 -0.018 0.915 1.270 -0.068 RESID 980 (E): -3.631 0.076 0.909 0.063 0.268 -0.019 RESID 981 (R): 1.321 0.151 0.918 -1.623 -0.096 0.282 RESID 982 (A): 3.244 0.117 1.996 1.516 1.079 0.798 RESID 983 (L): -0.071 0.254 -0.227 0.350 -0.369 -0.040 RESID 984 (S): -0.486 0.296 -0.589 0.559 0.698 -0.152 RESID 985 (G): -0.926 ----- 0.809 1.002 ----- 0.222 RESID 986 (A): -0.112 0.075 0.583 1.953 0.798 -0.196 RESID 987 (S): -3.496 0.225 0.384 -0.682 0.872 0.242 RESID 988 (D): -5.054 0.299 -2.746 -1.117 -0.789 -0.021 RESID 989 (P): ----- 0.124 1.281 0.750 0.726 ----- RESID 990 (D): 0.280 0.161 -0.613 0.947 0.574 -0.248 RESID 991 (S): 5.574 0.004 ----- 2.141 -0.144 -0.087 RESID 992 (Q): -1.286 0.195 1.214 0.866 0.453 -0.235 RESID 993 (R): 1.340 0.024 0.566 0.228 -0.030 0.141 RESID 994 (Y): 1.103 0.098 -0.949 1.866 0.817 0.743 RESID 995 (N): -0.077 0.372 1.148 0.705 -0.066 0.333 RESID 996 (A): -2.043 0.258 0.989 0.363 0.154 -0.262 RESID 997 (W): 2.172 0.191 0.599 -0.060 0.203 0.306 RESID 998 (L): 2.028 0.181 1.263 -0.042 1.260 1.060 RESID 999 (E): -1.900 0.123 -0.330 -0.105 0.188 -0.064 DATA CS_STAT_INFO N RMS: 2.291 ppm Count: 58 Average Difference: -0.407 +/- 2.274 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 61 Average Difference: -0.117 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 58 Average Difference: 0.005 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 60 Average Difference: -0.272 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 0.871 ppm Count: 59 Average Difference: -0.465 +/- 0.743 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 59 Average Difference: -0.153 +/- 0.527 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.547 -0.147 RESID 946 (A): C 177.730 177.730 176.566 1.164 RESID 946 (A): CA 52.945 52.945 51.966 0.979 RESID 946 (A): CB 19.770 19.770 19.695 0.075 RESID 946 (A): H 8.480 8.480 7.975 0.505 RESID 947 (M): N 119.619 119.619 119.749 -0.130 RESID 947 (M): HA 4.520 4.520 4.344 0.176 RESID 947 (M): C 175.878 175.878 176.159 -0.281 RESID 947 (M): CA 55.676 55.676 56.207 -0.531 RESID 947 (M): CB 33.450 33.450 32.658 0.792 RESID 947 (M): H 8.468 8.468 8.332 0.136 RESID 948 (A): N 125.737 125.737 122.119 3.618 RESID 948 (A): HA 4.167 4.167 4.284 -0.117 RESID 948 (A): C 177.203 177.203 178.159 -0.956 RESID 948 (A): CA 52.810 52.810 52.371 0.439 RESID 948 (A): CB 19.522 19.522 19.593 -0.071 RESID 948 (A): H 8.432 8.432 7.670 0.762 RESID 949 (I): N 119.982 119.982 116.647 3.335 RESID 949 (I): HA 4.200 4.200 4.158 0.042 RESID 949 (I): C 175.237 175.237 176.887 -1.650 RESID 949 (I): CA 61.400 61.400 60.664 0.736 RESID 949 (I): CB 39.460 39.460 36.285 3.175 RESID 949 (I): H 8.049 8.049 8.621 -0.572 RESID 950 (A): N 127.463 127.463 122.128 5.335 RESID 950 (A): HA 4.510 4.510 3.966 0.544 RESID 950 (A): C 176.693 176.693 176.995 -0.302 RESID 950 (A): CA 52.091 52.091 54.269 -2.178 RESID 950 (A): CB 20.060 20.060 17.359 2.701 RESID 950 (A): H 8.286 8.286 8.277 0.009 RESID 951 (L): N 120.899 120.899 122.300 -1.401 RESID 951 (L): HA 4.600 4.600 4.681 -0.081 RESID 951 (L): C 177.680 177.680 177.018 0.662 RESID 951 (L): CA 54.601 54.601 54.544 0.057 RESID 951 (L): CB 44.200 44.200 42.795 1.405 RESID 951 (L): H 8.098 8.098 8.064 0.034 RESID 952 (R): N 122.793 122.793 122.464 0.329 RESID 952 (R): HA 4.557 4.557 4.406 0.151 RESID 952 (R): C 177.543 177.543 177.226 0.317 RESID 952 (R): CA 56.276 56.276 55.592 0.684 RESID 952 (R): CB 32.830 32.830 31.307 1.523 RESID 952 (R): H 9.312 9.312 8.509 0.803 RESID 953 (D): N 122.129 122.129 120.656 1.473 RESID 953 (D): HA 4.490 4.490 4.367 0.123 RESID 953 (D): C 177.472 177.472 178.046 -0.574 RESID 953 (D): CA 58.086 58.086 58.457 -0.371 RESID 953 (D): CB 40.480 40.480 40.546 -0.066 RESID 953 (D): H 8.959 8.959 8.849 0.110 RESID 954 (D): N 116.531 116.531 118.168 -1.637 RESID 954 (D): HA 4.630 4.630 4.458 0.172 RESID 954 (D): C 178.707 178.707 178.820 -0.113 RESID 954 (D): CA 56.901 56.901 57.313 -0.412 RESID 954 (D): CB 40.100 40.100 40.152 -0.052 RESID 954 (D): H 8.776 8.776 8.638 0.138 RESID 955 (E): N 121.514 121.514 120.449 1.065 RESID 955 (E): HA 4.550 4.550 4.250 0.300 RESID 955 (E): C 177.302 177.302 178.852 -1.550 RESID 955 (E): CA 59.319 59.319 59.239 0.080 RESID 955 (E): CB 31.840 31.840 29.553 2.287 RESID 955 (E): H 7.692 7.692 8.433 -0.741 RESID 956 (Y): N 120.780 120.780 121.155 -0.375 RESID 956 (Y): HA 4.290 4.290 4.185 0.105 RESID 956 (Y): C 177.098 177.098 177.385 -0.287 RESID 956 (Y): CA 62.950 62.950 61.759 1.191 RESID 956 (Y): CB 38.412 38.412 38.667 -0.255 RESID 956 (Y): H 8.425 8.425 8.933 -0.508 RESID 957 (D): N 118.102 118.102 118.530 -0.428 RESID 957 (D): HA 4.370 4.370 4.387 -0.017 RESID 957 (D): C 177.919 177.919 178.693 -0.774 RESID 957 (D): CA 57.654 57.654 57.376 0.279 RESID 957 (D): CB 40.531 40.531 40.517 0.014 RESID 957 (D): H 8.169 8.169 8.010 0.159 RESID 958 (E): N 121.150 121.150 120.478 0.672 RESID 958 (E): HA 4.060 4.060 4.219 -0.159 RESID 958 (E): CA 61.110 61.110 59.139 1.971 RESID 958 (E): CB 30.830 30.830 29.752 1.078 RESID 958 (E): H 7.782 7.782 7.613 0.169 RESID 959 (W): N 120.489 120.489 122.201 -1.712 RESID 959 (W): HA 3.369 3.369 3.433 -0.064 RESID 959 (W): C 176.651 176.651 177.652 -1.001 RESID 959 (W): CA 58.791 58.791 61.159 -2.368 RESID 959 (W): CB 27.770 27.770 29.019 -1.249 RESID 959 (W): H 8.089 8.089 8.304 -0.215 RESID 960 (Q): N 113.509 113.509 116.837 -3.328 RESID 960 (Q): HA 3.120 3.120 3.271 -0.151 RESID 960 (Q): C 179.089 179.089 178.509 0.580 RESID 960 (Q): CA 58.331 58.331 58.589 -0.258 RESID 960 (Q): CB 28.470 28.470 27.617 0.853 RESID 960 (Q): H 7.946 7.946 7.843 0.103 RESID 961 (D): N 120.534 120.534 120.760 -0.226 RESID 961 (D): HA 4.520 4.520 4.350 0.170 RESID 961 (D): C 177.660 177.660 178.669 -1.009 RESID 961 (D): CA 57.459 57.459 57.230 0.229 RESID 961 (D): CB 40.370 40.370 40.580 -0.209 RESID 961 (D): H 8.253 8.253 7.973 0.280 RESID 962 (I): N 124.280 124.280 121.056 3.224 RESID 962 (I): HA 3.070 3.070 3.146 -0.076 RESID 962 (I): C 177.301 177.301 176.925 0.376 RESID 962 (I): CA 66.100 66.100 63.587 2.513 RESID 962 (I): CB 36.770 36.770 37.938 -1.168 RESID 962 (I): H 8.600 8.600 7.708 0.892 RESID 963 (I): N 121.368 121.368 120.987 0.381 RESID 963 (I): HA 3.860 3.860 3.571 0.289 RESID 963 (I): C 179.751 179.751 177.847 1.904 RESID 963 (I): CA 65.109 65.109 65.346 -0.237 RESID 963 (I): CB 38.490 38.490 37.414 1.076 RESID 963 (I): H 7.377 7.377 7.387 -0.010 RESID 964 (R): N 119.627 119.627 119.047 0.580 RESID 964 (R): HA 4.070 4.070 3.776 0.294 RESID 964 (R): C 179.065 179.065 177.992 1.073 RESID 964 (R): CA 59.154 59.154 59.400 -0.246 RESID 964 (R): CB 30.800 30.800 29.895 0.905 RESID 964 (R): H 7.209 7.209 7.518 -0.309 RESID 965 (D): N 119.847 119.847 118.808 1.039 RESID 965 (D): HA 4.620 4.620 4.151 0.469 RESID 965 (D): C 178.787 178.787 177.933 0.854 RESID 965 (D): CA 57.417 57.417 56.446 0.971 RESID 965 (D): CB 40.615 40.615 39.998 0.618 RESID 965 (D): H 9.098 9.098 7.575 1.523 RESID 966 (W): N 118.678 118.678 117.913 0.765 RESID 966 (W): HA 4.740 4.740 4.609 0.131 RESID 966 (W): C 176.094 176.094 175.940 0.154 RESID 966 (W): CA 56.843 56.843 56.676 0.167 RESID 966 (W): CB 28.600 28.600 29.857 -1.257 RESID 966 (W): H 9.253 9.253 7.345 1.908 RESID 967 (R): N 116.998 116.998 115.044 1.954 RESID 967 (R): HA 4.030 4.030 3.855 0.175 RESID 967 (R): C 174.965 174.965 175.391 -0.426 RESID 967 (R): CA 57.006 57.006 57.426 -0.420 RESID 967 (R): CB 26.966 26.966 27.383 -0.417 RESID 967 (R): H 7.762 7.762 7.620 0.142 RESID 968 (K): N 117.708 117.708 118.274 -0.566 RESID 968 (K): HA 4.640 4.640 4.571 0.069 RESID 968 (K): C 174.258 174.258 174.409 -0.151 RESID 968 (K): CA 55.239 55.239 54.388 0.851 RESID 968 (K): CB 36.114 36.114 35.575 0.539 RESID 968 (K): H 7.462 7.462 7.562 -0.100 RESID 969 (E): N 123.352 123.352 122.117 1.235 RESID 969 (E): HA 4.167 4.167 4.280 -0.113 RESID 969 (E): C 175.962 175.962 175.428 0.534 RESID 969 (E): CA 57.146 57.146 56.908 0.238 RESID 969 (E): CB 29.500 29.500 30.261 -0.760 RESID 969 (E): H 8.559 8.559 8.437 0.122 RESID 970 (M): N 121.247 121.247 121.207 0.040 RESID 970 (M): HA 4.920 4.920 4.882 0.038 RESID 970 (M): C 176.884 176.884 174.884 2.000 RESID 970 (M): CA 55.546 55.546 54.079 1.467 RESID 970 (M): CB 36.772 36.772 36.175 0.598 RESID 970 (M): H 7.314 7.314 7.855 -0.541 RESID 971 (T): N 118.284 118.284 111.172 7.112 RESID 971 (T): HA 4.740 4.740 4.722 0.018 RESID 971 (T): C 175.112 175.112 176.041 -0.929 RESID 971 (T): CA 61.582 61.582 60.853 0.729 RESID 971 (T): CB 71.203 71.203 70.379 0.824 RESID 971 (T): H 9.129 9.129 8.264 0.865 RESID 972 (V): N 121.240 121.240 121.878 -0.638 RESID 972 (V): HA 2.730 2.730 3.147 -0.417 RESID 972 (V): C 177.014 177.014 178.081 -1.067 RESID 972 (V): CA 67.110 67.110 66.133 0.977 RESID 972 (V): CB 31.300 31.300 31.465 -0.165 RESID 972 (V): H 8.745 8.745 8.387 0.357 RESID 973 (Q): N 117.672 117.672 118.631 -0.959 RESID 973 (Q): HA 3.830 3.830 3.898 -0.068 RESID 973 (Q): C 178.206 178.206 178.250 -0.044 RESID 973 (Q): CA 59.480 59.480 59.504 -0.024 RESID 973 (Q): CB 28.920 28.920 28.254 0.666 RESID 973 (Q): H 8.179 8.179 8.529 -0.350 RESID 974 (Q): N 118.023 118.023 118.682 -0.659 RESID 974 (Q): HA 4.090 4.090 3.994 0.096 RESID 974 (Q): C 179.457 179.457 178.437 1.020 RESID 974 (Q): CA 59.123 59.123 58.690 0.433 RESID 974 (Q): CB 29.150 29.150 28.141 1.009 RESID 974 (Q): H 7.797 7.797 7.682 0.115 RESID 975 (F): N 121.801 121.801 121.376 0.425 RESID 975 (F): HA 4.350 4.350 4.214 0.136 RESID 975 (F): C 175.313 175.313 177.170 -1.857 RESID 975 (F): CA 60.973 60.973 61.022 -0.049 RESID 975 (F): CB 39.715 39.715 39.272 0.443 RESID 975 (F): H 8.290 8.290 7.677 0.613 RESID 976 (L): N 119.703 119.703 120.451 -0.748 RESID 976 (L): HA 3.524 3.524 3.762 -0.238 RESID 976 (L): C 180.091 180.091 178.638 1.453 RESID 976 (L): CA 58.014 58.014 57.361 0.653 RESID 976 (L): CB 41.427 41.427 40.535 0.891 RESID 976 (L): H 8.538 8.538 8.508 0.030 RESID 977 (D): N 119.392 119.392 119.933 -0.541 RESID 977 (D): HA 4.310 4.310 4.311 -0.001 RESID 977 (D): C 178.035 178.035 178.545 -0.510 RESID 977 (D): CA 57.444 57.444 56.933 0.511 RESID 977 (D): CB 41.102 41.102 40.704 0.398 RESID 977 (D): H 8.274 8.274 8.313 -0.039 RESID 978 (L): N 122.575 122.575 120.844 1.731 RESID 978 (L): HA 3.950 3.950 3.891 0.059 RESID 978 (L): C 176.975 176.975 177.784 -0.809 RESID 978 (L): CA 58.390 58.390 57.560 0.830 RESID 978 (L): CB 42.100 42.100 41.598 0.502 RESID 978 (L): H 7.648 7.648 7.758 -0.110 RESID 979 (K): N 118.441 118.441 118.289 0.152 RESID 979 (K): HA 3.180 3.180 3.513 -0.333 RESID 979 (K): C 177.972 177.972 178.315 -0.343 RESID 979 (K): CA 60.160 60.160 59.518 0.642 RESID 979 (K): CB 32.600 32.600 31.367 1.232 RESID 979 (K): H 7.958 7.958 7.784 0.174 RESID 980 (E): N 117.008 117.008 120.625 -3.617 RESID 980 (E): HA 3.960 3.960 3.916 0.044 RESID 980 (E): C 180.050 180.050 179.072 0.978 RESID 980 (E): CA 59.658 59.658 59.570 0.088 RESID 980 (E): CB 29.684 29.684 29.400 0.284 RESID 980 (E): H 7.994 7.994 8.308 -0.314 RESID 981 (R): N 119.530 119.530 118.909 0.621 RESID 981 (R): HA 4.180 4.180 3.991 0.189 RESID 981 (R): C 179.556 179.556 178.689 0.867 RESID 981 (R): CA 56.930 56.930 59.064 -2.134 RESID 981 (R): CB 29.750 29.750 30.147 -0.397 RESID 981 (R): H 8.159 8.159 7.925 0.234 RESID 982 (A): N 126.163 126.163 122.678 3.485 RESID 982 (A): HA 4.250 4.250 4.153 0.097 RESID 982 (A): C 182.415 182.415 180.309 2.106 RESID 982 (A): CA 56.417 56.417 54.965 1.452 RESID 982 (A): CB 19.610 19.610 18.701 0.909 RESID 982 (A): H 8.947 8.947 8.190 0.757 RESID 983 (L): N 119.414 119.414 119.213 0.201 RESID 983 (L): HA 4.430 4.430 4.204 0.226 RESID 983 (L): C 178.652 178.652 179.061 -0.409 RESID 983 (L): CA 57.576 57.576 57.127 0.449 RESID 983 (L): CB 41.370 41.370 41.618 -0.248 RESID 983 (L): H 8.638 8.638 8.811 -0.173 RESID 984 (S): N 113.275 113.275 113.736 -0.461 RESID 984 (S): HA 4.690 4.690 4.453 0.237 RESID 984 (S): C 174.726 174.726 175.092 -0.366 RESID 984 (S): CA 59.300 59.300 58.492 0.808 RESID 984 (S): CB 64.400 64.400 63.593 0.807 RESID 984 (S): H 7.736 7.736 7.876 -0.140 RESID 985 (G): N 108.346 108.346 107.956 0.390 RESID 985 (G): C 174.740 174.740 174.181 0.559 RESID 985 (G): CA 45.763 45.763 44.775 0.988 RESID 985 (G): H 7.880 7.880 7.520 0.360 RESID 986 (A): N 123.024 123.024 122.212 0.812 RESID 986 (A): HA 4.390 4.390 4.267 0.123 RESID 986 (A): C 177.887 177.887 176.802 1.085 RESID 986 (A): CA 53.814 53.814 51.986 1.828 RESID 986 (A): CB 20.400 20.400 19.625 0.775 RESID 986 (A): H 7.790 7.790 7.935 -0.145 RESID 987 (S): N 111.887 111.887 114.707 -2.820 RESID 987 (S): HA 4.730 4.730 4.480 0.250 RESID 987 (S): C 174.429 174.429 174.053 0.376 RESID 987 (S): CA 57.629 57.629 58.086 -0.457 RESID 987 (S): CB 64.309 64.309 63.845 0.464 RESID 987 (S): H 8.810 8.810 8.577 0.233 RESID 988 (D): N 120.053 120.053 121.608 -1.555 RESID 988 (D): HA 4.935 4.935 4.610 0.325 RESID 988 (D): C 173.389 173.389 176.084 -2.695 RESID 988 (D): CA 53.413 53.413 52.839 0.574 RESID 988 (D): CB 40.160 40.160 40.555 -0.395 RESID 988 (D): H 7.933 7.933 7.936 -0.003 RESID 989 (P): HA 4.320 4.320 4.176 0.144 RESID 989 (P): C 179.464 179.464 178.067 1.397 RESID 989 (P): CA 66.756 66.756 65.544 1.212 RESID 989 (P): CB 32.642 32.642 31.873 0.769 RESID 990 (D): N 118.727 118.727 118.421 0.306 RESID 990 (D): HA 4.587 4.587 4.533 0.054 RESID 990 (D): C 178.185 178.185 179.143 -0.958 RESID 990 (D): CA 58.127 58.127 57.258 0.869 RESID 990 (D): CB 40.190 40.190 40.077 0.113 RESID 990 (D): H 8.418 8.418 8.634 -0.216 RESID 991 (S): N 121.204 121.204 116.381 4.823 RESID 991 (S): HA 4.278 4.278 4.379 -0.101 RESID 991 (S): CA 64.100 64.100 61.764 2.336 RESID 991 (S): CB 62.832 62.832 63.036 -0.204 RESID 991 (S): H 8.093 8.093 8.886 -0.793 RESID 992 (Q): N 119.137 119.137 120.257 -1.120 RESID 992 (Q): HA 4.284 4.284 4.051 0.233 RESID 992 (Q): C 179.621 179.621 178.530 1.091 RESID 992 (Q): CA 59.670 59.670 58.867 0.803 RESID 992 (Q): CB 28.730 28.730 28.201 0.529 RESID 992 (Q): H 8.131 8.131 8.114 0.017 RESID 993 (R): N 122.037 122.037 119.916 2.121 RESID 993 (R): HA 4.174 4.174 4.140 0.034 RESID 993 (R): C 179.465 179.465 178.594 0.871 RESID 993 (R): CA 59.892 59.892 58.954 0.938 RESID 993 (R): CB 30.292 30.292 29.896 0.396 RESID 993 (R): H 8.345 8.345 8.340 0.005 RESID 994 (Y): N 122.855 122.855 121.860 0.995 RESID 994 (Y): HA 4.600 4.600 4.378 0.222 RESID 994 (Y): C 176.468 176.468 177.752 -1.284 RESID 994 (Y): CA 63.678 63.678 61.918 1.760 RESID 994 (Y): CB 39.300 39.300 38.346 0.954 RESID 994 (Y): H 9.285 9.285 8.319 0.966 RESID 995 (N): N 117.831 117.831 117.704 0.127 RESID 995 (N): HA 4.549 4.549 4.207 0.342 RESID 995 (N): C 178.763 178.763 177.819 0.944 RESID 995 (N): CA 56.942 56.942 56.287 0.655 RESID 995 (N): CB 38.440 38.440 37.915 0.525 RESID 995 (N): H 8.678 8.678 8.544 0.134 RESID 996 (A): N 122.157 122.157 124.122 -1.965 RESID 996 (A): HA 4.370 4.370 4.134 0.236 RESID 996 (A): C 179.848 179.848 179.081 0.767 RESID 996 (A): CA 55.317 55.317 54.860 0.457 RESID 996 (A): CB 18.690 18.690 18.573 0.117 RESID 996 (A): H 7.984 7.984 8.228 -0.244 RESID 997 (W): N 123.610 123.610 121.495 2.115 RESID 997 (W): HA 4.381 4.381 4.189 0.192 RESID 997 (W): C 178.383 178.383 178.000 0.383 RESID 997 (W): CA 62.182 62.182 62.267 -0.085 RESID 997 (W): CB 29.300 29.300 29.077 0.223 RESID 997 (W): H 8.760 8.760 8.375 0.385 RESID 998 (L): N 120.247 120.247 118.233 2.014 RESID 998 (L): HA 3.570 3.570 3.204 0.366 RESID 998 (L): C 180.003 180.003 178.602 1.401 RESID 998 (L): CA 57.923 57.923 57.890 0.033 RESID 998 (L): CB 42.600 42.600 41.205 1.395 RESID 998 (L): H 9.030 9.030 7.972 1.058 RESID 999 (E): N 118.449 118.449 120.385 -1.936 RESID 999 (E): HA 4.066 4.066 3.920 0.146 RESID 999 (E): C 178.785 178.785 179.180 -0.395 RESID 999 (E): CA 59.473 59.473 59.618 -0.145 RESID 999 (E): CB 29.860 29.860 29.629 0.231 RESID 999 (E): H 7.574 7.574 7.707 -0.133 N HA C CA CB H RESID 947 (M): -0.130 0.176 -0.281 -0.531 0.792 0.136 RESID 948 (A): 3.618 -0.117 -0.956 0.439 -0.071 0.762 RESID 949 (I): 3.335 0.042 -1.650 0.736 3.175 -0.572 RESID 950 (A): 5.335 0.544 -0.302 -2.178 2.701 0.009 RESID 951 (L): -1.401 -0.081 0.662 0.057 1.405 0.034 RESID 952 (R): 0.329 0.151 0.317 0.684 1.523 0.803 RESID 953 (D): 1.473 0.123 -0.574 -0.371 -0.066 0.110 RESID 954 (D): -1.637 0.172 -0.113 -0.412 -0.052 0.138 RESID 955 (E): 1.065 0.300 -1.550 0.080 2.287 -0.741 RESID 956 (Y): -0.375 0.105 -0.287 1.191 -0.255 -0.508 RESID 957 (D): -0.428 -0.017 -0.774 0.279 0.014 0.159 RESID 958 (E): 0.672 -0.159 ----- 1.971 1.078 0.169 RESID 959 (W): -1.712 -0.064 -1.001 -2.368 -1.249 -0.215 RESID 960 (Q): -3.328 -0.151 0.580 -0.258 0.853 0.103 RESID 961 (D): -0.226 0.170 -1.009 0.229 -0.209 0.280 RESID 962 (I): 3.224 -0.076 0.376 2.513 -1.168 0.892 RESID 963 (I): 0.381 0.289 1.904 -0.237 1.076 -0.010 RESID 964 (R): 0.580 0.294 1.073 -0.246 0.905 -0.309 RESID 965 (D): 1.039 0.469 0.854 0.971 0.618 1.523 RESID 966 (W): 0.765 0.131 0.154 0.167 -1.257 1.908 RESID 967 (R): 1.954 0.175 -0.426 -0.420 -0.417 0.142 RESID 968 (K): -0.566 0.069 -0.151 0.851 0.539 -0.100 RESID 969 (E): 1.235 -0.113 0.534 0.238 -0.760 0.122 RESID 970 (M): 0.040 0.038 2.000 1.467 0.598 -0.541 RESID 971 (T): 7.112 0.018 -0.929 0.729 0.824 0.865 RESID 972 (V): -0.638 -0.417 -1.067 0.977 -0.165 0.357 RESID 973 (Q): -0.959 -0.068 -0.044 -0.024 0.666 -0.350 RESID 974 (Q): -0.659 0.096 1.020 0.433 1.009 0.115 RESID 975 (F): 0.425 0.136 -1.857 -0.049 0.443 0.613 RESID 976 (L): -0.748 -0.238 1.453 0.653 0.891 0.030 RESID 977 (D): -0.541 -0.001 -0.510 0.511 0.398 -0.039 RESID 978 (L): 1.731 0.059 -0.809 0.830 0.502 -0.110 RESID 979 (K): 0.152 -0.333 -0.343 0.642 1.232 0.174 RESID 980 (E): -3.617 0.044 0.978 0.088 0.284 -0.314 RESID 981 (R): 0.621 0.189 0.867 -2.134 -0.397 0.234 RESID 982 (A): 3.485 0.097 2.106 1.452 0.909 0.757 RESID 983 (L): 0.201 0.226 -0.409 0.449 -0.248 -0.173 RESID 984 (S): -0.461 0.237 -0.366 0.808 0.807 -0.140 RESID 985 (G): 0.390 ----- 0.559 0.988 ----- 0.360 RESID 986 (A): 0.812 0.123 1.085 1.828 0.775 -0.145 RESID 987 (S): -2.820 0.250 0.376 -0.457 0.464 0.233 RESID 988 (D): -1.555 0.325 -2.695 0.574 -0.395 -0.003 RESID 989 (P): ----- 0.144 1.397 1.212 0.769 ----- RESID 990 (D): 0.306 0.054 -0.958 0.869 0.113 -0.216 RESID 991 (S): 4.823 -0.101 ----- 2.336 -0.204 -0.793 RESID 992 (Q): -1.120 0.233 1.091 0.803 0.529 0.017 RESID 993 (R): 2.121 0.034 0.871 0.938 0.396 0.005 RESID 994 (Y): 0.995 0.222 -1.284 1.760 0.954 0.966 RESID 995 (N): 0.127 0.342 0.944 0.655 0.525 0.134 RESID 996 (A): -1.965 0.236 0.767 0.457 0.117 -0.244 RESID 997 (W): 2.115 0.192 0.383 -0.085 0.223 0.385 RESID 998 (L): 2.014 0.366 1.401 0.033 1.395 1.058 RESID 999 (E): -1.936 0.146 -0.395 -0.145 0.231 -0.133 DATA CS_STAT_INFO N RMS: 2.067 ppm Count: 58 Average Difference: -0.542 +/- 2.012 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 61 Average Difference: -0.123 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 58 Average Difference: 0.015 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 60 Average Difference: -0.314 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 59 Average Difference: -0.520 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 59 Average Difference: -0.134 +/- 0.527 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 3.915 0.485 RESID 946 (A): C 177.730 177.730 178.540 -0.810 RESID 946 (A): CA 52.945 52.945 52.198 0.747 RESID 946 (A): CB 19.770 19.770 18.825 0.945 RESID 946 (A): H 8.480 8.480 7.783 0.697 RESID 947 (M): N 119.619 119.619 115.389 4.230 RESID 947 (M): HA 4.520 4.520 4.060 0.460 RESID 947 (M): C 175.878 175.878 174.882 0.996 RESID 947 (M): CA 55.676 55.676 57.099 -1.423 RESID 947 (M): CB 33.450 33.450 32.391 1.059 RESID 947 (M): H 8.468 8.468 8.594 -0.126 RESID 948 (A): N 125.737 125.737 123.288 2.449 RESID 948 (A): HA 4.167 4.167 4.510 -0.343 RESID 948 (A): C 177.203 177.203 178.302 -1.099 RESID 948 (A): CA 52.810 52.810 51.382 1.428 RESID 948 (A): CB 19.522 19.522 18.546 0.976 RESID 948 (A): H 8.432 8.432 7.882 0.550 RESID 949 (I): N 119.982 119.982 119.546 0.436 RESID 949 (I): HA 4.200 4.200 4.011 0.189 RESID 949 (I): C 175.237 175.237 176.351 -1.114 RESID 949 (I): CA 61.400 61.400 61.634 -0.234 RESID 949 (I): CB 39.460 39.460 37.450 2.010 RESID 949 (I): H 8.049 8.049 7.863 0.186 RESID 950 (A): N 127.463 127.463 121.668 5.795 RESID 950 (A): HA 4.510 4.510 4.003 0.507 RESID 950 (A): C 176.693 176.693 176.915 -0.222 RESID 950 (A): CA 52.091 52.091 52.397 -0.306 RESID 950 (A): CB 20.060 20.060 18.056 2.004 RESID 950 (A): H 8.286 8.286 8.210 0.076 RESID 951 (L): N 120.899 120.899 116.390 4.509 RESID 951 (L): HA 4.600 4.600 4.024 0.576 RESID 951 (L): C 177.680 177.680 175.777 1.903 RESID 951 (L): CA 54.601 54.601 55.632 -1.031 RESID 951 (L): CB 44.200 44.200 42.539 1.661 RESID 951 (L): H 8.098 8.098 7.721 0.377 RESID 952 (R): N 122.793 122.793 120.302 2.491 RESID 952 (R): HA 4.557 4.557 4.510 0.047 RESID 952 (R): C 177.543 177.543 176.747 0.796 RESID 952 (R): CA 56.276 56.276 55.051 1.225 RESID 952 (R): CB 32.830 32.830 31.195 1.635 RESID 952 (R): H 9.312 9.312 8.251 1.061 RESID 953 (D): N 122.129 122.129 120.751 1.378 RESID 953 (D): HA 4.490 4.490 4.383 0.107 RESID 953 (D): C 177.472 177.472 177.991 -0.519 RESID 953 (D): CA 58.086 58.086 58.419 -0.333 RESID 953 (D): CB 40.480 40.480 40.582 -0.102 RESID 953 (D): H 8.959 8.959 8.840 0.119 RESID 954 (D): N 116.531 116.531 118.804 -2.273 RESID 954 (D): HA 4.630 4.630 4.521 0.109 RESID 954 (D): C 178.707 178.707 178.898 -0.191 RESID 954 (D): CA 56.901 56.901 57.270 -0.369 RESID 954 (D): CB 40.100 40.100 40.050 0.050 RESID 954 (D): H 8.776 8.776 8.662 0.114 RESID 955 (E): N 121.514 121.514 120.223 1.291 RESID 955 (E): HA 4.550 4.550 4.261 0.289 RESID 955 (E): C 177.302 177.302 179.009 -1.707 RESID 955 (E): CA 59.319 59.319 58.971 0.348 RESID 955 (E): CB 31.840 31.840 29.258 2.582 RESID 955 (E): H 7.692 7.692 8.617 -0.925 RESID 956 (Y): N 120.780 120.780 121.520 -0.740 RESID 956 (Y): HA 4.290 4.290 4.216 0.074 RESID 956 (Y): C 177.098 177.098 177.572 -0.474 RESID 956 (Y): CA 62.950 62.950 61.950 1.000 RESID 956 (Y): CB 38.412 38.412 38.638 -0.226 RESID 956 (Y): H 8.425 8.425 8.844 -0.419 RESID 957 (D): N 118.102 118.102 118.773 -0.671 RESID 957 (D): HA 4.370 4.370 4.308 0.062 RESID 957 (D): C 177.919 177.919 178.180 -0.261 RESID 957 (D): CA 57.654 57.654 57.509 0.145 RESID 957 (D): CB 40.531 40.531 40.826 -0.295 RESID 957 (D): H 8.169 8.169 8.121 0.048 RESID 958 (E): N 121.150 121.150 121.314 -0.164 RESID 958 (E): HA 4.060 4.060 4.125 -0.065 RESID 958 (E): CA 61.110 61.110 59.143 1.967 RESID 958 (E): CB 30.830 30.830 29.827 1.003 RESID 958 (E): H 7.782 7.782 7.625 0.157 RESID 959 (W): N 120.489 120.489 121.932 -1.443 RESID 959 (W): HA 3.369 3.369 3.769 -0.400 RESID 959 (W): C 176.651 176.651 178.344 -1.693 RESID 959 (W): CA 58.791 58.791 61.090 -2.299 RESID 959 (W): CB 27.770 27.770 29.047 -1.278 RESID 959 (W): H 8.089 8.089 8.195 -0.106 RESID 960 (Q): N 113.509 113.509 116.825 -3.316 RESID 960 (Q): HA 3.120 3.120 3.262 -0.142 RESID 960 (Q): C 179.089 179.089 178.521 0.568 RESID 960 (Q): CA 58.331 58.331 58.545 -0.214 RESID 960 (Q): CB 28.470 28.470 27.532 0.938 RESID 960 (Q): H 7.946 7.946 7.940 0.006 RESID 961 (D): N 120.534 120.534 120.549 -0.015 RESID 961 (D): HA 4.520 4.520 4.377 0.143 RESID 961 (D): C 177.660 177.660 178.766 -1.106 RESID 961 (D): CA 57.459 57.459 57.121 0.338 RESID 961 (D): CB 40.370 40.370 40.422 -0.052 RESID 961 (D): H 8.253 8.253 8.074 0.179 RESID 962 (I): N 124.280 124.280 120.665 3.615 RESID 962 (I): HA 3.070 3.070 2.921 0.149 RESID 962 (I): C 177.301 177.301 176.940 0.361 RESID 962 (I): CA 66.100 66.100 64.070 2.030 RESID 962 (I): CB 36.770 36.770 37.603 -0.833 RESID 962 (I): H 8.600 8.600 7.691 0.909 RESID 963 (I): N 121.368 121.368 119.931 1.437 RESID 963 (I): HA 3.860 3.860 3.509 0.351 RESID 963 (I): C 179.751 179.751 177.277 2.474 RESID 963 (I): CA 65.109 65.109 65.360 -0.251 RESID 963 (I): CB 38.490 38.490 37.246 1.244 RESID 963 (I): H 7.377 7.377 7.444 -0.067 RESID 964 (R): N 119.627 119.627 119.181 0.446 RESID 964 (R): HA 4.070 4.070 3.822 0.248 RESID 964 (R): C 179.065 179.065 178.744 0.321 RESID 964 (R): CA 59.154 59.154 59.553 -0.399 RESID 964 (R): CB 30.800 30.800 29.839 0.961 RESID 964 (R): H 7.209 7.209 7.771 -0.562 RESID 965 (D): N 119.847 119.847 120.862 -1.015 RESID 965 (D): HA 4.620 4.620 4.266 0.354 RESID 965 (D): C 178.787 178.787 177.058 1.729 RESID 965 (D): CA 57.417 57.417 56.724 0.693 RESID 965 (D): CB 40.615 40.615 40.128 0.487 RESID 965 (D): H 9.098 9.098 7.795 1.303 RESID 966 (W): N 118.678 118.678 117.026 1.652 RESID 966 (W): HA 4.740 4.740 4.624 0.116 RESID 966 (W): C 176.094 176.094 176.092 0.002 RESID 966 (W): CA 56.843 56.843 56.529 0.314 RESID 966 (W): CB 28.600 28.600 29.660 -1.060 RESID 966 (W): H 9.253 9.253 7.207 2.046 RESID 967 (R): N 116.998 116.998 114.777 2.221 RESID 967 (R): HA 4.030 4.030 3.931 0.099 RESID 967 (R): C 174.965 174.965 175.370 -0.405 RESID 967 (R): CA 57.006 57.006 57.497 -0.491 RESID 967 (R): CB 26.966 26.966 26.962 0.004 RESID 967 (R): H 7.762 7.762 7.984 -0.222 RESID 968 (K): N 117.708 117.708 118.109 -0.401 RESID 968 (K): HA 4.640 4.640 4.526 0.114 RESID 968 (K): C 174.258 174.258 174.582 -0.324 RESID 968 (K): CA 55.239 55.239 54.827 0.412 RESID 968 (K): CB 36.114 36.114 34.105 2.009 RESID 968 (K): H 7.462 7.462 7.490 -0.028 RESID 969 (E): N 123.352 123.352 120.165 3.187 RESID 969 (E): HA 4.167 4.167 4.450 -0.283 RESID 969 (E): C 175.962 175.962 174.933 1.029 RESID 969 (E): CA 57.146 57.146 55.960 1.186 RESID 969 (E): CB 29.500 29.500 31.344 -1.844 RESID 969 (E): H 8.559 8.559 8.317 0.242 RESID 970 (M): N 121.247 121.247 119.989 1.258 RESID 970 (M): HA 4.920 4.920 4.832 0.088 RESID 970 (M): C 176.884 176.884 175.005 1.879 RESID 970 (M): CA 55.546 55.546 54.116 1.430 RESID 970 (M): CB 36.772 36.772 35.363 1.409 RESID 970 (M): H 7.314 7.314 8.055 -0.741 RESID 971 (T): N 118.284 118.284 111.660 6.624 RESID 971 (T): HA 4.740 4.740 4.749 -0.009 RESID 971 (T): C 175.112 175.112 175.340 -0.228 RESID 971 (T): CA 61.582 61.582 61.127 0.455 RESID 971 (T): CB 71.203 71.203 69.947 1.256 RESID 971 (T): H 9.129 9.129 8.219 0.910 RESID 972 (V): N 121.240 121.240 121.715 -0.475 RESID 972 (V): HA 2.730 2.730 3.061 -0.331 RESID 972 (V): C 177.014 177.014 177.951 -0.937 RESID 972 (V): CA 67.110 67.110 65.851 1.259 RESID 972 (V): CB 31.300 31.300 31.120 0.180 RESID 972 (V): H 8.745 8.745 8.271 0.474 RESID 973 (Q): N 117.672 117.672 118.480 -0.808 RESID 973 (Q): HA 3.830 3.830 3.937 -0.107 RESID 973 (Q): C 178.206 178.206 178.225 -0.019 RESID 973 (Q): CA 59.480 59.480 59.246 0.234 RESID 973 (Q): CB 28.920 28.920 28.021 0.899 RESID 973 (Q): H 8.179 8.179 8.553 -0.374 RESID 974 (Q): N 118.023 118.023 118.657 -0.634 RESID 974 (Q): HA 4.090 4.090 4.043 0.047 RESID 974 (Q): C 179.457 179.457 178.367 1.090 RESID 974 (Q): CA 59.123 59.123 58.894 0.229 RESID 974 (Q): CB 29.150 29.150 28.038 1.112 RESID 974 (Q): H 7.797 7.797 7.777 0.020 RESID 975 (F): N 121.801 121.801 120.930 0.871 RESID 975 (F): HA 4.350 4.350 4.255 0.096 RESID 975 (F): C 175.313 175.313 177.083 -1.770 RESID 975 (F): CA 60.973 60.973 60.706 0.267 RESID 975 (F): CB 39.715 39.715 38.928 0.787 RESID 975 (F): H 8.290 8.290 7.455 0.835 RESID 976 (L): N 119.703 119.703 120.354 -0.651 RESID 976 (L): HA 3.524 3.524 3.632 -0.108 RESID 976 (L): C 180.091 180.091 178.688 1.403 RESID 976 (L): CA 58.014 58.014 57.494 0.520 RESID 976 (L): CB 41.427 41.427 40.484 0.943 RESID 976 (L): H 8.538 8.538 8.203 0.335 RESID 977 (D): N 119.392 119.392 119.586 -0.194 RESID 977 (D): HA 4.310 4.310 4.302 0.008 RESID 977 (D): C 178.035 178.035 178.468 -0.433 RESID 977 (D): CA 57.444 57.444 56.997 0.447 RESID 977 (D): CB 41.102 41.102 40.811 0.291 RESID 977 (D): H 8.274 8.274 8.063 0.211 RESID 978 (L): N 122.575 122.575 120.871 1.704 RESID 978 (L): HA 3.950 3.950 3.946 0.004 RESID 978 (L): C 176.975 176.975 177.978 -1.003 RESID 978 (L): CA 58.390 58.390 57.647 0.743 RESID 978 (L): CB 42.100 42.100 41.742 0.358 RESID 978 (L): H 7.648 7.648 7.894 -0.246 RESID 979 (K): N 118.441 118.441 118.096 0.345 RESID 979 (K): HA 3.180 3.180 3.574 -0.394 RESID 979 (K): C 177.972 177.972 178.244 -0.272 RESID 979 (K): CA 60.160 60.160 59.383 0.777 RESID 979 (K): CB 32.600 32.600 31.318 1.282 RESID 979 (K): H 7.958 7.958 8.052 -0.094 RESID 980 (E): N 117.008 117.008 120.655 -3.647 RESID 980 (E): HA 3.960 3.960 3.920 0.040 RESID 980 (E): C 180.050 180.050 179.161 0.889 RESID 980 (E): CA 59.658 59.658 59.514 0.144 RESID 980 (E): CB 29.684 29.684 29.464 0.220 RESID 980 (E): H 7.994 7.994 8.091 -0.097 RESID 981 (R): N 119.530 119.530 118.347 1.183 RESID 981 (R): HA 4.180 4.180 4.032 0.148 RESID 981 (R): C 179.556 179.556 178.670 0.886 RESID 981 (R): CA 56.930 56.930 58.526 -1.596 RESID 981 (R): CB 29.750 29.750 29.777 -0.027 RESID 981 (R): H 8.159 8.159 7.985 0.174 RESID 982 (A): N 126.163 126.163 122.764 3.399 RESID 982 (A): HA 4.250 4.250 4.195 0.055 RESID 982 (A): C 182.415 182.415 180.560 1.855 RESID 982 (A): CA 56.417 56.417 54.820 1.597 RESID 982 (A): CB 19.610 19.610 18.542 1.068 RESID 982 (A): H 8.947 8.947 8.060 0.887 RESID 983 (L): N 119.414 119.414 119.283 0.131 RESID 983 (L): HA 4.430 4.430 4.200 0.230 RESID 983 (L): C 178.652 178.652 178.844 -0.192 RESID 983 (L): CA 57.576 57.576 57.036 0.540 RESID 983 (L): CB 41.370 41.370 41.713 -0.343 RESID 983 (L): H 8.638 8.638 8.478 0.160 RESID 984 (S): N 113.275 113.275 113.648 -0.373 RESID 984 (S): HA 4.690 4.690 4.399 0.291 RESID 984 (S): C 174.726 174.726 175.200 -0.474 RESID 984 (S): CA 59.300 59.300 58.690 0.610 RESID 984 (S): CB 64.400 64.400 63.606 0.794 RESID 984 (S): H 7.736 7.736 7.885 -0.148 RESID 985 (G): N 108.346 108.346 109.068 -0.722 RESID 985 (G): C 174.740 174.740 173.885 0.855 RESID 985 (G): CA 45.763 45.763 44.776 0.987 RESID 985 (G): H 7.880 7.880 7.588 0.292 RESID 986 (A): N 123.024 123.024 122.891 0.133 RESID 986 (A): HA 4.390 4.390 4.415 -0.025 RESID 986 (A): C 177.887 177.887 177.815 0.072 RESID 986 (A): CA 53.814 53.814 51.481 2.333 RESID 986 (A): CB 20.400 20.400 19.677 0.723 RESID 986 (A): H 7.790 7.790 8.107 -0.317 RESID 987 (S): N 111.887 111.887 115.701 -3.814 RESID 987 (S): HA 4.730 4.730 4.467 0.263 RESID 987 (S): C 174.429 174.429 173.848 0.581 RESID 987 (S): CA 57.629 57.629 58.256 -0.627 RESID 987 (S): CB 64.309 64.309 63.311 0.998 RESID 987 (S): H 8.810 8.810 8.696 0.114 RESID 988 (D): N 120.053 120.053 124.448 -4.395 RESID 988 (D): HA 4.935 4.935 4.676 0.259 RESID 988 (D): C 173.389 173.389 176.731 -3.342 RESID 988 (D): CA 53.413 53.413 54.274 -0.861 RESID 988 (D): CB 40.160 40.160 40.814 -0.654 RESID 988 (D): H 7.933 7.933 7.969 -0.036 RESID 989 (P): HA 4.320 4.320 4.287 0.033 RESID 989 (P): C 179.464 179.464 177.713 1.751 RESID 989 (P): CA 66.756 66.756 65.670 1.086 RESID 989 (P): CB 32.642 32.642 31.982 0.660 RESID 990 (D): N 118.727 118.727 117.420 1.307 RESID 990 (D): HA 4.587 4.587 4.530 0.057 RESID 990 (D): C 178.185 178.185 178.748 -0.563 RESID 990 (D): CA 58.127 58.127 57.287 0.840 RESID 990 (D): CB 40.190 40.190 39.858 0.332 RESID 990 (D): H 8.418 8.418 8.809 -0.391 RESID 991 (S): N 121.204 121.204 116.524 4.680 RESID 991 (S): HA 4.278 4.278 4.265 0.013 RESID 991 (S): CA 64.100 64.100 61.545 2.555 RESID 991 (S): CB 62.832 62.832 63.148 -0.316 RESID 991 (S): H 8.093 8.093 7.796 0.297 RESID 992 (Q): N 119.137 119.137 120.610 -1.473 RESID 992 (Q): HA 4.284 4.284 4.089 0.195 RESID 992 (Q): C 179.621 179.621 178.702 0.919 RESID 992 (Q): CA 59.670 59.670 58.817 0.853 RESID 992 (Q): CB 28.730 28.730 28.384 0.346 RESID 992 (Q): H 8.131 8.131 7.901 0.230 RESID 993 (R): N 122.037 122.037 120.291 1.746 RESID 993 (R): HA 4.174 4.174 4.125 0.049 RESID 993 (R): C 179.465 179.465 178.844 0.621 RESID 993 (R): CA 59.892 59.892 59.507 0.385 RESID 993 (R): CB 30.292 30.292 30.255 0.037 RESID 993 (R): H 8.345 8.345 8.189 0.156 RESID 994 (Y): N 122.855 122.855 121.549 1.306 RESID 994 (Y): HA 4.600 4.600 4.443 0.157 RESID 994 (Y): C 176.468 176.468 177.453 -0.985 RESID 994 (Y): CA 63.678 63.678 61.267 2.411 RESID 994 (Y): CB 39.300 39.300 38.402 0.898 RESID 994 (Y): H 9.285 9.285 8.396 0.889 RESID 995 (N): N 117.831 117.831 117.702 0.129 RESID 995 (N): HA 4.549 4.549 4.193 0.356 RESID 995 (N): C 178.763 178.763 177.641 1.122 RESID 995 (N): CA 56.942 56.942 56.784 0.158 RESID 995 (N): CB 38.440 38.440 38.372 0.068 RESID 995 (N): H 8.678 8.678 8.321 0.357 RESID 996 (A): N 122.157 122.157 124.067 -1.910 RESID 996 (A): HA 4.370 4.370 4.137 0.233 RESID 996 (A): C 179.848 179.848 179.066 0.782 RESID 996 (A): CA 55.317 55.317 54.902 0.415 RESID 996 (A): CB 18.690 18.690 18.548 0.142 RESID 996 (A): H 7.984 7.984 8.128 -0.144 RESID 997 (W): N 123.610 123.610 121.466 2.144 RESID 997 (W): HA 4.381 4.381 4.216 0.165 RESID 997 (W): C 178.383 178.383 177.698 0.685 RESID 997 (W): CA 62.182 62.182 61.955 0.227 RESID 997 (W): CB 29.300 29.300 29.077 0.223 RESID 997 (W): H 8.760 8.760 8.407 0.353 RESID 998 (L): N 120.247 120.247 118.214 2.033 RESID 998 (L): HA 3.570 3.570 3.226 0.344 RESID 998 (L): C 180.003 180.003 178.689 1.314 RESID 998 (L): CA 57.923 57.923 57.817 0.106 RESID 998 (L): CB 42.600 42.600 41.314 1.286 RESID 998 (L): H 9.030 9.030 7.906 1.124 RESID 999 (E): N 118.449 118.449 120.355 -1.906 RESID 999 (E): HA 4.066 4.066 3.925 0.141 RESID 999 (E): C 178.785 178.785 179.101 -0.316 RESID 999 (E): CA 59.473 59.473 59.564 -0.091 RESID 999 (E): CB 29.860 29.860 29.622 0.238 RESID 999 (E): H 7.574 7.574 7.673 -0.099 N HA C CA CB H RESID 947 (M): 4.230 0.460 0.996 -1.423 1.059 -0.126 RESID 948 (A): 2.449 -0.343 -1.099 1.428 0.976 0.550 RESID 949 (I): 0.436 0.189 -1.114 -0.234 2.010 0.186 RESID 950 (A): 5.795 0.507 -0.222 -0.306 2.004 0.076 RESID 951 (L): 4.509 0.576 1.903 -1.031 1.661 0.377 RESID 952 (R): 2.491 0.047 0.796 1.225 1.635 1.061 RESID 953 (D): 1.378 0.107 -0.519 -0.333 -0.102 0.119 RESID 954 (D): -2.273 0.109 -0.191 -0.369 0.050 0.114 RESID 955 (E): 1.291 0.289 -1.707 0.348 2.582 -0.925 RESID 956 (Y): -0.740 0.074 -0.474 1.000 -0.226 -0.419 RESID 957 (D): -0.671 0.062 -0.261 0.145 -0.295 0.048 RESID 958 (E): -0.164 -0.065 ----- 1.967 1.003 0.157 RESID 959 (W): -1.443 -0.400 -1.693 -2.299 -1.278 -0.106 RESID 960 (Q): -3.316 -0.142 0.568 -0.214 0.938 0.006 RESID 961 (D): -0.015 0.143 -1.106 0.338 -0.052 0.179 RESID 962 (I): 3.615 0.149 0.361 2.030 -0.833 0.909 RESID 963 (I): 1.437 0.351 2.474 -0.251 1.244 -0.067 RESID 964 (R): 0.446 0.248 0.321 -0.399 0.961 -0.562 RESID 965 (D): -1.015 0.354 1.729 0.693 0.487 1.303 RESID 966 (W): 1.652 0.116 0.002 0.314 -1.060 2.046 RESID 967 (R): 2.221 0.099 -0.405 -0.491 0.004 -0.222 RESID 968 (K): -0.401 0.114 -0.324 0.412 2.009 -0.028 RESID 969 (E): 3.187 -0.283 1.029 1.186 -1.844 0.242 RESID 970 (M): 1.258 0.088 1.879 1.430 1.409 -0.741 RESID 971 (T): 6.624 -0.009 -0.228 0.455 1.256 0.910 RESID 972 (V): -0.475 -0.331 -0.937 1.259 0.180 0.474 RESID 973 (Q): -0.808 -0.107 -0.019 0.234 0.899 -0.374 RESID 974 (Q): -0.634 0.047 1.090 0.229 1.112 0.020 RESID 975 (F): 0.871 0.096 -1.770 0.267 0.787 0.835 RESID 976 (L): -0.651 -0.108 1.403 0.520 0.943 0.335 RESID 977 (D): -0.194 0.008 -0.433 0.447 0.291 0.211 RESID 978 (L): 1.704 0.004 -1.003 0.743 0.358 -0.246 RESID 979 (K): 0.345 -0.394 -0.272 0.777 1.282 -0.094 RESID 980 (E): -3.647 0.040 0.889 0.144 0.220 -0.097 RESID 981 (R): 1.183 0.148 0.886 -1.596 -0.027 0.174 RESID 982 (A): 3.399 0.055 1.855 1.597 1.068 0.887 RESID 983 (L): 0.131 0.230 -0.192 0.540 -0.343 0.160 RESID 984 (S): -0.373 0.291 -0.474 0.610 0.794 -0.148 RESID 985 (G): -0.722 ----- 0.855 0.987 ----- 0.292 RESID 986 (A): 0.133 -0.025 0.072 2.333 0.723 -0.317 RESID 987 (S): -3.814 0.263 0.581 -0.627 0.998 0.114 RESID 988 (D): -4.395 0.259 -3.342 -0.861 -0.654 -0.036 RESID 989 (P): ----- 0.033 1.751 1.086 0.660 ----- RESID 990 (D): 1.307 0.057 -0.563 0.840 0.332 -0.391 RESID 991 (S): 4.680 0.013 ----- 2.555 -0.316 0.297 RESID 992 (Q): -1.473 0.195 0.919 0.853 0.346 0.230 RESID 993 (R): 1.746 0.049 0.621 0.385 0.037 0.156 RESID 994 (Y): 1.306 0.157 -0.985 2.411 0.898 0.889 RESID 995 (N): 0.129 0.356 1.122 0.158 0.068 0.357 RESID 996 (A): -1.910 0.233 0.782 0.415 0.142 -0.144 RESID 997 (W): 2.144 0.165 0.685 0.227 0.223 0.353 RESID 998 (L): 2.033 0.344 1.314 0.106 1.286 1.124 RESID 999 (E): -1.906 0.141 -0.316 -0.091 0.238 -0.099 DATA CS_STAT_INFO N RMS: 2.339 ppm Count: 58 Average Difference: -0.667 +/- 2.262 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 61 Average Difference: -0.133 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 58 Average Difference: -0.015 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 60 Average Difference: -0.289 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 59 Average Difference: -0.557 +/- 0.824 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 59 Average Difference: -0.163 +/- 0.529 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 946 (A): HA 4.400 4.400 4.504 -0.104 RESID 946 (A): C 177.730 177.730 177.974 -0.244 RESID 946 (A): CA 52.945 52.945 52.411 0.534 RESID 946 (A): CB 19.770 19.770 19.188 0.582 RESID 946 (A): H 8.480 8.480 8.172 0.308 RESID 947 (M): N 119.619 119.619 116.708 2.911 RESID 947 (M): HA 4.520 4.520 4.201 0.319 RESID 947 (M): C 175.878 175.878 176.705 -0.827 RESID 947 (M): CA 55.676 55.676 55.326 0.350 RESID 947 (M): CB 33.450 33.450 31.797 1.653 RESID 947 (M): H 8.468 8.468 7.902 0.566 RESID 948 (A): N 125.737 125.737 122.034 3.703 RESID 948 (A): HA 4.167 4.167 4.218 -0.051 RESID 948 (A): C 177.203 177.203 177.666 -0.463 RESID 948 (A): CA 52.810 52.810 51.885 0.925 RESID 948 (A): CB 19.522 19.522 19.427 0.095 RESID 948 (A): H 8.432 8.432 7.678 0.754 RESID 949 (I): N 119.982 119.982 119.772 0.210 RESID 949 (I): HA 4.200 4.200 3.657 0.543 RESID 949 (I): C 175.237 175.237 174.300 0.937 RESID 949 (I): CA 61.400 61.400 62.624 -1.224 RESID 949 (I): CB 39.460 39.460 37.717 1.743 RESID 949 (I): H 8.049 8.049 8.031 0.018 RESID 950 (A): N 127.463 127.463 120.634 6.829 RESID 950 (A): HA 4.510 4.510 4.373 0.137 RESID 950 (A): C 176.693 176.693 176.139 0.554 RESID 950 (A): CA 52.091 52.091 51.854 0.237 RESID 950 (A): CB 20.060 20.060 20.027 0.033 RESID 950 (A): H 8.286 8.286 8.127 0.159 RESID 951 (L): N 120.899 120.899 121.523 -0.624 RESID 951 (L): HA 4.600 4.600 4.503 0.096 RESID 951 (L): C 177.680 177.680 176.500 1.180 RESID 951 (L): CA 54.601 54.601 54.150 0.451 RESID 951 (L): CB 44.200 44.200 42.882 1.318 RESID 951 (L): H 8.098 8.098 7.863 0.235 RESID 952 (R): N 122.793 122.793 122.622 0.171 RESID 952 (R): HA 4.557 4.557 4.308 0.249 RESID 952 (R): C 177.543 177.543 177.247 0.296 RESID 952 (R): CA 56.276 56.276 56.207 0.069 RESID 952 (R): CB 32.830 32.830 31.235 1.595 RESID 952 (R): H 9.312 9.312 8.563 0.749 RESID 953 (D): N 122.129 122.129 119.835 2.294 RESID 953 (D): HA 4.490 4.490 4.356 0.134 RESID 953 (D): C 177.472 177.472 178.436 -0.964 RESID 953 (D): CA 58.086 58.086 57.780 0.306 RESID 953 (D): CB 40.480 40.480 40.362 0.118 RESID 953 (D): H 8.959 8.959 8.777 0.182 RESID 954 (D): N 116.531 116.531 118.782 -2.251 RESID 954 (D): HA 4.630 4.630 4.512 0.118 RESID 954 (D): C 178.707 178.707 178.595 0.112 RESID 954 (D): CA 56.901 56.901 57.024 -0.123 RESID 954 (D): CB 40.100 40.100 40.640 -0.540 RESID 954 (D): H 8.776 8.776 8.499 0.277 RESID 955 (E): N 121.514 121.514 119.473 2.041 RESID 955 (E): HA 4.550 4.550 4.244 0.306 RESID 955 (E): C 177.302 177.302 178.960 -1.658 RESID 955 (E): CA 59.319 59.319 59.037 0.282 RESID 955 (E): CB 31.840 31.840 29.243 2.597 RESID 955 (E): H 7.692 7.692 8.541 -0.849 RESID 956 (Y): N 120.780 120.780 121.534 -0.754 RESID 956 (Y): HA 4.290 4.290 4.235 0.055 RESID 956 (Y): C 177.098 177.098 177.565 -0.467 RESID 956 (Y): CA 62.950 62.950 61.993 0.957 RESID 956 (Y): CB 38.412 38.412 38.622 -0.210 RESID 956 (Y): H 8.425 8.425 8.798 -0.373 RESID 957 (D): N 118.102 118.102 118.537 -0.435 RESID 957 (D): HA 4.370 4.370 4.339 0.031 RESID 957 (D): C 177.919 177.919 178.768 -0.849 RESID 957 (D): CA 57.654 57.654 57.382 0.272 RESID 957 (D): CB 40.531 40.531 40.562 -0.031 RESID 957 (D): H 8.169 8.169 8.081 0.088 RESID 958 (E): N 121.150 121.150 120.477 0.673 RESID 958 (E): HA 4.060 4.060 4.239 -0.179 RESID 958 (E): CA 61.110 61.110 59.172 1.938 RESID 958 (E): CB 30.830 30.830 29.755 1.075 RESID 958 (E): H 7.782 7.782 7.665 0.117 RESID 959 (W): N 120.489 120.489 122.202 -1.713 RESID 959 (W): HA 3.369 3.369 3.363 0.006 RESID 959 (W): C 176.651 176.651 177.705 -1.054 RESID 959 (W): CA 58.791 58.791 61.037 -2.246 RESID 959 (W): CB 27.770 27.770 28.945 -1.175 RESID 959 (W): H 8.089 8.089 8.337 -0.248 RESID 960 (Q): N 113.509 113.509 116.084 -2.575 RESID 960 (Q): HA 3.120 3.120 3.173 -0.053 RESID 960 (Q): C 179.089 179.089 178.519 0.570 RESID 960 (Q): CA 58.331 58.331 58.537 -0.206 RESID 960 (Q): CB 28.470 28.470 27.405 1.065 RESID 960 (Q): H 7.946 7.946 7.708 0.238 RESID 961 (D): N 120.534 120.534 120.428 0.106 RESID 961 (D): HA 4.520 4.520 4.375 0.145 RESID 961 (D): C 177.660 177.660 178.612 -0.952 RESID 961 (D): CA 57.459 57.459 56.953 0.506 RESID 961 (D): CB 40.370 40.370 40.842 -0.472 RESID 961 (D): H 8.253 8.253 7.995 0.258 RESID 962 (I): N 124.280 124.280 121.013 3.267 RESID 962 (I): HA 3.070 3.070 3.165 -0.095 RESID 962 (I): C 177.301 177.301 177.245 0.056 RESID 962 (I): CA 66.100 66.100 63.017 3.083 RESID 962 (I): CB 36.770 36.770 37.776 -1.006 RESID 962 (I): H 8.600 8.600 7.551 1.049 RESID 963 (I): N 121.368 121.368 119.955 1.413 RESID 963 (I): HA 3.860 3.860 3.578 0.282 RESID 963 (I): C 179.751 179.751 177.412 2.339 RESID 963 (I): CA 65.109 65.109 65.546 -0.438 RESID 963 (I): CB 38.490 38.490 37.254 1.236 RESID 963 (I): H 7.377 7.377 7.585 -0.208 RESID 964 (R): N 119.627 119.627 119.537 0.090 RESID 964 (R): HA 4.070 4.070 3.843 0.227 RESID 964 (R): C 179.065 179.065 178.713 0.352 RESID 964 (R): CA 59.154 59.154 59.657 -0.503 RESID 964 (R): CB 30.800 30.800 29.778 1.022 RESID 964 (R): H 7.209 7.209 7.718 -0.509 RESID 965 (D): N 119.847 119.847 120.949 -1.102 RESID 965 (D): HA 4.620 4.620 4.255 0.365 RESID 965 (D): C 178.787 178.787 176.817 1.970 RESID 965 (D): CA 57.417 57.417 56.304 1.113 RESID 965 (D): CB 40.615 40.615 40.002 0.613 RESID 965 (D): H 9.098 9.098 7.813 1.285 RESID 966 (W): N 118.678 118.678 117.088 1.590 RESID 966 (W): HA 4.740 4.740 4.473 0.267 RESID 966 (W): C 176.094 176.094 175.835 0.259 RESID 966 (W): CA 56.843 56.843 56.912 -0.069 RESID 966 (W): CB 28.600 28.600 29.698 -1.097 RESID 966 (W): H 9.253 9.253 7.210 2.043 RESID 967 (R): N 116.998 116.998 115.962 1.036 RESID 967 (R): HA 4.030 4.030 3.987 0.043 RESID 967 (R): C 174.965 174.965 175.656 -0.691 RESID 967 (R): CA 57.006 57.006 57.392 -0.385 RESID 967 (R): CB 26.966 26.966 27.331 -0.365 RESID 967 (R): H 7.762 7.762 7.871 -0.109 RESID 968 (K): N 117.708 117.708 117.201 0.507 RESID 968 (K): HA 4.640 4.640 4.537 0.103 RESID 968 (K): C 174.258 174.258 174.259 -0.001 RESID 968 (K): CA 55.239 55.239 54.571 0.668 RESID 968 (K): CB 36.114 36.114 34.517 1.597 RESID 968 (K): H 7.462 7.462 7.533 -0.071 RESID 969 (E): N 123.352 123.352 120.009 3.343 RESID 969 (E): HA 4.167 4.167 4.423 -0.256 RESID 969 (E): C 175.962 175.962 175.206 0.756 RESID 969 (E): CA 57.146 57.146 55.333 1.813 RESID 969 (E): CB 29.500 29.500 30.919 -1.419 RESID 969 (E): H 8.559 8.559 8.354 0.205 RESID 970 (M): N 121.247 121.247 122.161 -0.914 RESID 970 (M): HA 4.920 4.920 4.813 0.107 RESID 970 (M): C 176.884 176.884 175.115 1.769 RESID 970 (M): CA 55.546 55.546 54.052 1.494 RESID 970 (M): CB 36.772 36.772 35.212 1.560 RESID 970 (M): H 7.314 7.314 8.134 -0.820 RESID 971 (T): N 118.284 118.284 111.316 6.968 RESID 971 (T): HA 4.740 4.740 4.934 -0.194 RESID 971 (T): C 175.112 175.112 175.065 0.047 RESID 971 (T): CA 61.582 61.582 60.685 0.897 RESID 971 (T): CB 71.203 71.203 71.002 0.201 RESID 971 (T): H 9.129 9.129 8.068 1.061 RESID 972 (V): N 121.240 121.240 122.780 -1.540 RESID 972 (V): HA 2.730 2.730 2.922 -0.192 RESID 972 (V): C 177.014 177.014 177.903 -0.889 RESID 972 (V): CA 67.110 67.110 65.630 1.480 RESID 972 (V): CB 31.300 31.300 31.064 0.236 RESID 972 (V): H 8.745 8.745 8.367 0.378 RESID 973 (Q): N 117.672 117.672 118.433 -0.761 RESID 973 (Q): HA 3.830 3.830 3.885 -0.055 RESID 973 (Q): C 178.206 178.206 178.438 -0.232 RESID 973 (Q): CA 59.480 59.480 59.643 -0.163 RESID 973 (Q): CB 28.920 28.920 28.123 0.797 RESID 973 (Q): H 8.179 8.179 8.517 -0.338 RESID 974 (Q): N 118.023 118.023 118.874 -0.851 RESID 974 (Q): HA 4.090 4.090 3.996 0.094 RESID 974 (Q): C 179.457 179.457 178.400 1.057 RESID 974 (Q): CA 59.123 59.123 58.742 0.381 RESID 974 (Q): CB 29.150 29.150 28.191 0.959 RESID 974 (Q): H 7.797 7.797 7.660 0.137 RESID 975 (F): N 121.801 121.801 121.528 0.273 RESID 975 (F): HA 4.350 4.350 4.124 0.226 RESID 975 (F): C 175.313 175.313 177.084 -1.771 RESID 975 (F): CA 60.973 60.973 60.957 0.016 RESID 975 (F): CB 39.715 39.715 39.115 0.600 RESID 975 (F): H 8.290 8.290 7.780 0.510 RESID 976 (L): N 119.703 119.703 120.296 -0.593 RESID 976 (L): HA 3.524 3.524 3.680 -0.156 RESID 976 (L): C 180.091 180.091 178.453 1.638 RESID 976 (L): CA 58.014 58.014 57.983 0.031 RESID 976 (L): CB 41.427 41.427 40.673 0.754 RESID 976 (L): H 8.538 8.538 8.681 -0.143 RESID 977 (D): N 119.392 119.392 119.632 -0.240 RESID 977 (D): HA 4.310 4.310 4.326 -0.016 RESID 977 (D): C 178.035 178.035 179.318 -1.283 RESID 977 (D): CA 57.444 57.444 56.948 0.496 RESID 977 (D): CB 41.102 41.102 40.787 0.315 RESID 977 (D): H 8.274 8.274 8.199 0.075 RESID 978 (L): N 122.575 122.575 121.993 0.582 RESID 978 (L): HA 3.950 3.950 3.944 0.006 RESID 978 (L): C 176.975 176.975 177.571 -0.596 RESID 978 (L): CA 58.390 58.390 57.576 0.814 RESID 978 (L): CB 42.100 42.100 41.614 0.486 RESID 978 (L): H 7.648 7.648 7.826 -0.178 RESID 979 (K): N 118.441 118.441 118.563 -0.122 RESID 979 (K): HA 3.180 3.180 3.722 -0.542 RESID 979 (K): C 177.972 177.972 178.446 -0.474 RESID 979 (K): CA 60.160 60.160 59.615 0.545 RESID 979 (K): CB 32.600 32.600 31.562 1.038 RESID 979 (K): H 7.958 7.958 7.798 0.160 RESID 980 (E): N 117.008 117.008 120.535 -3.527 RESID 980 (E): HA 3.960 3.960 3.978 -0.018 RESID 980 (E): C 180.050 180.050 179.202 0.848 RESID 980 (E): CA 59.658 59.658 59.265 0.393 RESID 980 (E): CB 29.684 29.684 29.208 0.476 RESID 980 (E): H 7.994 7.994 8.094 -0.100 RESID 981 (R): N 119.530 119.530 118.969 0.561 RESID 981 (R): HA 4.180 4.180 4.002 0.178 RESID 981 (R): C 179.556 179.556 178.699 0.857 RESID 981 (R): CA 56.930 56.930 59.123 -2.193 RESID 981 (R): CB 29.750 29.750 30.193 -0.443 RESID 981 (R): H 8.159 8.159 8.028 0.131 RESID 982 (A): N 126.163 126.163 122.966 3.197 RESID 982 (A): HA 4.250 4.250 4.169 0.081 RESID 982 (A): C 182.415 182.415 180.276 2.139 RESID 982 (A): CA 56.417 56.417 54.985 1.432 RESID 982 (A): CB 19.610 19.610 18.751 0.859 RESID 982 (A): H 8.947 8.947 8.029 0.918 RESID 983 (L): N 119.414 119.414 119.156 0.258 RESID 983 (L): HA 4.430 4.430 4.185 0.245 RESID 983 (L): C 178.652 178.652 178.946 -0.294 RESID 983 (L): CA 57.576 57.576 57.110 0.466 RESID 983 (L): CB 41.370 41.370 41.507 -0.137 RESID 983 (L): H 8.638 8.638 8.747 -0.109 RESID 984 (S): N 113.275 113.275 114.012 -0.737 RESID 984 (S): HA 4.690 4.690 4.411 0.279 RESID 984 (S): C 174.726 174.726 175.087 -0.361 RESID 984 (S): CA 59.300 59.300 58.675 0.625 RESID 984 (S): CB 64.400 64.400 63.408 0.992 RESID 984 (S): H 7.736 7.736 7.864 -0.128 RESID 985 (G): N 108.346 108.346 109.192 -0.846 RESID 985 (G): C 174.740 174.740 173.865 0.875 RESID 985 (G): CA 45.763 45.763 44.841 0.922 RESID 985 (G): H 7.880 7.880 7.638 0.242 RESID 986 (A): N 123.024 123.024 122.243 0.781 RESID 986 (A): HA 4.390 4.390 4.365 0.025 RESID 986 (A): C 177.887 177.887 177.164 0.723 RESID 986 (A): CA 53.814 53.814 51.882 1.932 RESID 986 (A): CB 20.400 20.400 19.668 0.732 RESID 986 (A): H 7.790 7.790 7.907 -0.117 RESID 987 (S): N 111.887 111.887 115.399 -3.512 RESID 987 (S): HA 4.730 4.730 4.530 0.200 RESID 987 (S): C 174.429 174.429 173.906 0.523 RESID 987 (S): CA 57.629 57.629 58.559 -0.930 RESID 987 (S): CB 64.309 64.309 63.653 0.656 RESID 987 (S): H 8.810 8.810 8.667 0.143 RESID 988 (D): N 120.053 120.053 123.505 -3.452 RESID 988 (D): HA 4.935 4.935 4.612 0.323 RESID 988 (D): C 173.389 173.389 175.697 -2.308 RESID 988 (D): CA 53.413 53.413 53.465 -0.053 RESID 988 (D): CB 40.160 40.160 40.669 -0.509 RESID 988 (D): H 7.933 7.933 8.120 -0.187 RESID 989 (P): HA 4.320 4.320 4.434 -0.114 RESID 989 (P): C 179.464 179.464 177.925 1.539 RESID 989 (P): CA 66.756 66.756 65.798 0.958 RESID 989 (P): CB 32.642 32.642 32.032 0.610 RESID 990 (D): N 118.727 118.727 117.561 1.166 RESID 990 (D): HA 4.587 4.587 4.702 -0.115 RESID 990 (D): C 178.185 178.185 178.910 -0.725 RESID 990 (D): CA 58.127 58.127 57.092 1.035 RESID 990 (D): CB 40.190 40.190 39.849 0.341 RESID 990 (D): H 8.418 8.418 8.909 -0.491 RESID 991 (S): N 121.204 121.204 116.463 4.741 RESID 991 (S): HA 4.278 4.278 4.406 -0.128 RESID 991 (S): CA 64.100 64.100 61.924 2.176 RESID 991 (S): CB 62.832 62.832 63.251 -0.419 RESID 991 (S): H 8.093 8.093 7.838 0.255 RESID 992 (Q): N 119.137 119.137 120.364 -1.227 RESID 992 (Q): HA 4.284 4.284 4.045 0.239 RESID 992 (Q): C 179.621 179.621 178.422 1.199 RESID 992 (Q): CA 59.670 59.670 58.833 0.837 RESID 992 (Q): CB 28.730 28.730 28.259 0.471 RESID 992 (Q): H 8.131 8.131 8.116 0.015 RESID 993 (R): N 122.037 122.037 120.108 1.929 RESID 993 (R): HA 4.174 4.174 4.146 0.028 RESID 993 (R): C 179.465 179.465 178.630 0.835 RESID 993 (R): CA 59.892 59.892 59.037 0.855 RESID 993 (R): CB 30.292 30.292 30.034 0.258 RESID 993 (R): H 8.345 8.345 8.155 0.190 RESID 994 (Y): N 122.855 122.855 121.733 1.122 RESID 994 (Y): HA 4.600 4.600 4.361 0.239 RESID 994 (Y): C 176.468 176.468 177.539 -1.071 RESID 994 (Y): CA 63.678 63.678 61.321 2.357 RESID 994 (Y): CB 39.300 39.300 38.309 0.991 RESID 994 (Y): H 9.285 9.285 8.543 0.742 RESID 995 (N): N 117.831 117.831 117.807 0.024 RESID 995 (N): HA 4.549 4.549 4.126 0.423 RESID 995 (N): C 178.763 178.763 177.787 0.976 RESID 995 (N): CA 56.942 56.942 56.198 0.744 RESID 995 (N): CB 38.440 38.440 37.855 0.585 RESID 995 (N): H 8.678 8.678 8.373 0.305 RESID 996 (A): N 122.157 122.157 123.171 -1.014 RESID 996 (A): HA 4.370 4.370 4.093 0.277 RESID 996 (A): C 179.848 179.848 179.182 0.666 RESID 996 (A): CA 55.317 55.317 55.013 0.305 RESID 996 (A): CB 18.690 18.690 18.220 0.470 RESID 996 (A): H 7.984 7.984 8.156 -0.172 RESID 997 (W): N 123.610 123.610 121.444 2.166 RESID 997 (W): HA 4.381 4.381 4.177 0.204 RESID 997 (W): C 178.383 178.383 178.123 0.260 RESID 997 (W): CA 62.182 62.182 62.397 -0.215 RESID 997 (W): CB 29.300 29.300 29.151 0.149 RESID 997 (W): H 8.760 8.760 8.447 0.313 RESID 998 (L): N 120.247 120.247 118.223 2.024 RESID 998 (L): HA 3.570 3.570 3.330 0.240 RESID 998 (L): C 180.003 180.003 178.715 1.288 RESID 998 (L): CA 57.923 57.923 57.734 0.189 RESID 998 (L): CB 42.600 42.600 41.184 1.416 RESID 998 (L): H 9.030 9.030 7.979 1.051 RESID 999 (E): N 118.449 118.449 120.184 -1.735 RESID 999 (E): HA 4.066 4.066 3.970 0.096 RESID 999 (E): C 178.785 178.785 179.064 -0.279 RESID 999 (E): CA 59.473 59.473 59.150 0.323 RESID 999 (E): CB 29.860 29.860 29.280 0.580 RESID 999 (E): H 7.574 7.574 7.683 -0.109 N HA C CA CB H RESID 947 (M): 2.911 0.319 -0.827 0.350 1.653 0.566 RESID 948 (A): 3.703 -0.051 -0.463 0.925 0.095 0.754 RESID 949 (I): 0.210 0.543 0.937 -1.224 1.743 0.018 RESID 950 (A): 6.829 0.137 0.554 0.237 0.033 0.159 RESID 951 (L): -0.624 0.096 1.180 0.451 1.318 0.235 RESID 952 (R): 0.171 0.249 0.296 0.069 1.595 0.749 RESID 953 (D): 2.294 0.134 -0.964 0.306 0.118 0.182 RESID 954 (D): -2.251 0.118 0.112 -0.123 -0.540 0.277 RESID 955 (E): 2.041 0.306 -1.658 0.282 2.597 -0.849 RESID 956 (Y): -0.754 0.055 -0.467 0.957 -0.210 -0.373 RESID 957 (D): -0.435 0.031 -0.849 0.272 -0.031 0.088 RESID 958 (E): 0.673 -0.179 ----- 1.938 1.075 0.117 RESID 959 (W): -1.713 0.006 -1.054 -2.246 -1.175 -0.248 RESID 960 (Q): -2.575 -0.053 0.570 -0.206 1.065 0.238 RESID 961 (D): 0.106 0.145 -0.952 0.506 -0.472 0.258 RESID 962 (I): 3.267 -0.095 0.056 3.083 -1.006 1.049 RESID 963 (I): 1.413 0.282 2.339 -0.438 1.236 -0.208 RESID 964 (R): 0.090 0.227 0.352 -0.503 1.022 -0.509 RESID 965 (D): -1.102 0.365 1.970 1.113 0.613 1.285 RESID 966 (W): 1.590 0.267 0.259 -0.069 -1.097 2.043 RESID 967 (R): 1.036 0.043 -0.691 -0.385 -0.365 -0.109 RESID 968 (K): 0.507 0.103 -0.001 0.668 1.597 -0.071 RESID 969 (E): 3.343 -0.256 0.756 1.813 -1.419 0.205 RESID 970 (M): -0.914 0.107 1.769 1.494 1.560 -0.820 RESID 971 (T): 6.968 -0.194 0.047 0.897 0.201 1.061 RESID 972 (V): -1.540 -0.192 -0.889 1.480 0.236 0.378 RESID 973 (Q): -0.761 -0.055 -0.232 -0.163 0.797 -0.338 RESID 974 (Q): -0.851 0.094 1.057 0.381 0.959 0.137 RESID 975 (F): 0.273 0.226 -1.771 0.016 0.600 0.510 RESID 976 (L): -0.593 -0.156 1.638 0.031 0.754 -0.143 RESID 977 (D): -0.240 -0.016 -1.283 0.496 0.315 0.075 RESID 978 (L): 0.582 0.006 -0.596 0.814 0.486 -0.178 RESID 979 (K): -0.122 -0.542 -0.474 0.545 1.038 0.160 RESID 980 (E): -3.527 -0.018 0.848 0.393 0.476 -0.100 RESID 981 (R): 0.561 0.178 0.857 -2.193 -0.443 0.131 RESID 982 (A): 3.197 0.081 2.139 1.432 0.859 0.918 RESID 983 (L): 0.258 0.245 -0.294 0.466 -0.137 -0.109 RESID 984 (S): -0.737 0.279 -0.361 0.625 0.992 -0.128 RESID 985 (G): -0.846 ----- 0.875 0.922 ----- 0.242 RESID 986 (A): 0.781 0.025 0.723 1.932 0.732 -0.117 RESID 987 (S): -3.512 0.200 0.523 -0.930 0.656 0.143 RESID 988 (D): -3.452 0.323 -2.308 -0.053 -0.509 -0.187 RESID 989 (P): ----- -0.114 1.539 0.958 0.610 ----- RESID 990 (D): 1.166 -0.115 -0.725 1.035 0.341 -0.491 RESID 991 (S): 4.741 -0.128 ----- 2.176 -0.419 0.255 RESID 992 (Q): -1.227 0.239 1.199 0.837 0.471 0.015 RESID 993 (R): 1.929 0.028 0.835 0.855 0.258 0.190 RESID 994 (Y): 1.122 0.239 -1.071 2.357 0.991 0.742 RESID 995 (N): 0.024 0.423 0.976 0.744 0.585 0.305 RESID 996 (A): -1.014 0.277 0.666 0.305 0.470 -0.172 RESID 997 (W): 2.166 0.204 0.260 -0.215 0.149 0.313 RESID 998 (L): 2.024 0.240 1.288 0.189 1.416 1.051 RESID 999 (E): -1.735 0.096 -0.279 0.323 0.580 -0.109 DATA CS_STAT_INFO N RMS: 2.205 ppm Count: 58 Average Difference: -0.512 +/- 2.163 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 61 Average Difference: -0.114 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 58 Average Difference: -0.049 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 60 Average Difference: -0.362 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 59 Average Difference: -0.492 +/- 0.771 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 59 Average Difference: -0.148 +/- 0.523 ppm