For BMRB entry 25217: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.189 0.205 RESID 107 (P): C 177.240 177.240 177.133 0.107 RESID 107 (P): CA 63.440 63.440 63.491 -0.051 RESID 107 (P): CB 32.080 32.080 31.870 0.210 RESID 108 (E): N 120.900 120.900 115.793 5.107 RESID 108 (E): HA 4.224 4.224 3.861 0.362 RESID 108 (E): C 176.160 176.160 175.610 0.550 RESID 108 (E): CA 56.640 56.640 57.359 -0.719 RESID 108 (E): CB 29.820 29.820 27.565 2.255 RESID 108 (E): H 8.619 8.619 8.717 -0.098 RESID 109 (A): N 124.933 124.933 118.846 6.087 RESID 109 (A): HA 4.235 4.235 4.153 0.082 RESID 109 (A): C 177.000 177.000 176.019 0.981 RESID 109 (A): CA 52.330 52.330 51.982 0.348 RESID 109 (A): CB 19.410 19.410 19.462 -0.052 RESID 109 (A): H 8.177 8.177 7.909 0.268 RESID 110 (A): N 122.832 122.832 121.998 0.834 RESID 110 (A): HA 4.143 4.143 4.319 -0.176 RESID 110 (A): C 176.930 176.930 174.620 2.310 RESID 110 (A): CA 52.450 52.450 52.184 0.267 RESID 110 (A): CB 19.860 19.860 20.414 -0.554 RESID 110 (A): H 8.022 8.022 7.415 0.607 RESID 111 (A): N 126.532 126.532 125.418 1.114 RESID 111 (A): HA 4.499 4.499 4.242 0.257 RESID 111 (A): C 176.030 176.030 174.625 1.405 RESID 111 (A): CA 51.310 51.310 51.070 0.240 RESID 111 (A): CB 19.380 19.380 21.743 -2.363 RESID 111 (A): H 8.447 8.447 7.405 1.042 RESID 112 (F): N 117.718 117.718 120.390 -2.672 RESID 112 (F): HA 5.243 5.243 5.501 -0.258 RESID 112 (F): C 177.190 177.190 174.108 3.082 RESID 112 (F): CA 57.880 57.880 56.898 0.983 RESID 112 (F): CB 40.400 40.400 42.642 -2.243 RESID 112 (F): H 7.892 7.892 8.612 -0.720 RESID 113 (V): N 118.379 118.379 121.536 -3.157 RESID 113 (V): HA 4.572 4.572 4.850 -0.278 RESID 113 (V): C 174.840 174.840 175.461 -0.621 RESID 113 (V): CA 60.090 60.090 60.248 -0.158 RESID 113 (V): CB 35.480 35.480 35.010 0.470 RESID 113 (V): H 9.181 9.181 8.590 0.591 RESID 114 (K): N 122.749 122.749 125.990 -3.241 RESID 114 (K): HA 4.932 4.932 5.026 -0.094 RESID 114 (K): C 175.590 175.590 175.456 0.134 RESID 114 (K): CA 56.230 56.230 55.581 0.648 RESID 114 (K): CB 34.390 34.390 34.244 0.146 RESID 114 (K): H 8.579 8.579 8.207 0.372 RESID 115 (V): N 121.189 121.189 119.922 1.267 RESID 115 (V): HA 5.091 5.091 5.202 -0.111 RESID 115 (V): C 174.010 174.010 173.731 0.279 RESID 115 (V): CA 60.360 60.360 60.324 0.036 RESID 115 (V): CB 34.430 34.430 34.585 -0.155 RESID 115 (V): H 9.029 9.029 8.060 0.969 RESID 116 (S): N 120.227 120.227 122.371 -2.144 RESID 116 (S): HA 5.058 5.058 5.117 -0.059 RESID 116 (S): C 171.710 171.710 172.328 -0.618 RESID 116 (S): CA 56.050 56.050 56.285 -0.235 RESID 116 (S): CB 66.730 66.730 65.405 1.325 RESID 116 (S): H 8.278 8.278 7.975 0.303 RESID 117 (M): N 122.634 122.634 121.772 0.862 RESID 117 (M): HA 4.620 4.620 4.699 -0.079 RESID 117 (M): C 174.980 174.980 175.181 -0.201 RESID 117 (M): CA 53.960 53.960 53.091 0.869 RESID 117 (M): CB 35.600 35.600 34.317 1.283 RESID 117 (M): H 9.327 9.327 8.609 0.718 RESID 118 (D): N 128.529 128.529 126.003 2.526 RESID 118 (D): HA 4.260 4.260 4.441 -0.181 RESID 118 (D): C 176.280 176.280 177.034 -0.754 RESID 118 (D): CA 56.300 56.300 55.616 0.684 RESID 118 (D): CB 40.030 40.030 41.764 -1.734 RESID 118 (D): H 8.371 8.371 8.053 0.318 RESID 119 (G): C 173.272 173.272 173.628 -0.356 RESID 119 (G): CA 45.300 45.300 44.854 0.446 RESID 120 (A): N 123.553 123.553 127.185 -3.632 RESID 120 (A): HA 4.665 4.665 4.528 0.137 RESID 120 (A): C 177.420 177.420 175.481 1.939 RESID 120 (A): CA 49.070 49.070 50.949 -1.879 RESID 120 (A): CB 19.880 19.880 19.153 0.727 RESID 120 (A): H 8.100 8.100 8.150 -0.050 RESID 121 (P): HA 4.580 4.580 4.463 0.117 RESID 121 (P): CA 62.530 62.530 63.336 -0.806 RESID 121 (P): CB 34.650 34.650 32.202 2.448 RESID 122 (Y): HA 4.782 4.782 4.590 0.192 RESID 122 (Y): C 174.700 174.700 174.397 0.303 RESID 122 (Y): CA 56.140 56.140 57.848 -1.708 RESID 122 (Y): CB 39.520 39.520 41.547 -2.027 RESID 123 (L): N 123.240 123.240 125.788 -2.548 RESID 123 (L): HA 5.075 5.075 4.995 0.080 RESID 123 (L): CA 54.530 54.530 54.386 0.144 RESID 123 (L): CB 44.650 44.650 45.155 -0.505 RESID 123 (L): H 8.654 8.654 7.961 0.693 RESID 124 (R): N 120.697 120.697 125.110 -4.413 RESID 124 (R): C 174.580 174.580 173.606 0.974 RESID 124 (R): CA 53.480 53.480 54.788 -1.308 RESID 124 (R): CB 33.770 33.770 34.804 -1.034 RESID 124 (R): H 8.628 8.628 8.218 0.410 RESID 125 (K): N 120.083 120.083 123.254 -3.171 RESID 125 (K): HA 5.386 5.386 5.474 -0.088 RESID 125 (K): C 175.079 175.079 176.142 -1.063 RESID 125 (K): CA 55.480 55.480 54.867 0.613 RESID 125 (K): CB 35.570 35.570 34.835 0.735 RESID 125 (K): H 8.444 8.444 8.386 0.058 RESID 126 (I): N 119.701 119.701 115.873 3.828 RESID 126 (I): HA 4.762 4.762 4.818 -0.056 RESID 126 (I): C 172.190 172.190 173.163 -0.973 RESID 126 (I): CA 59.740 59.740 59.076 0.664 RESID 126 (I): CB 42.850 42.850 42.495 0.354 RESID 126 (I): H 9.072 9.072 8.462 0.610 RESID 127 (D): N 124.216 124.216 121.274 2.942 RESID 127 (D): HA 4.691 4.691 5.153 -0.462 RESID 127 (D): C 177.490 177.490 176.364 1.126 RESID 127 (D): CA 51.650 51.650 52.897 -1.246 RESID 127 (D): CB 40.650 40.650 42.369 -1.719 RESID 127 (D): H 8.536 8.536 8.599 -0.063 RESID 128 (L): N 123.495 123.495 123.756 -0.261 RESID 128 (L): HA 4.251 4.251 4.451 -0.200 RESID 128 (L): C 178.320 178.320 178.136 0.184 RESID 128 (L): CA 57.640 57.640 56.682 0.958 RESID 128 (L): CB 42.650 42.650 42.184 0.466 RESID 128 (L): H 8.824 8.824 8.681 0.143 RESID 129 (R): N 113.196 113.196 118.473 -5.277 RESID 129 (R): HA 4.244 4.244 3.975 0.269 RESID 129 (R): C 177.870 177.870 177.480 0.390 RESID 129 (R): CA 57.520 57.520 58.422 -0.902 RESID 129 (R): CB 29.070 29.070 29.087 -0.017 RESID 129 (R): H 8.187 8.187 8.317 -0.130 RESID 130 (M): N 115.476 115.476 117.509 -2.033 RESID 130 (M): HA 4.076 4.076 4.010 0.066 RESID 130 (M): C 174.890 174.890 176.014 -1.124 RESID 130 (M): CA 55.880 55.880 57.184 -1.304 RESID 130 (M): CB 31.830 31.830 32.073 -0.243 RESID 130 (M): H 7.441 7.441 7.324 0.117 RESID 131 (Y): N 118.377 118.377 116.972 1.405 RESID 131 (Y): HA 4.818 4.818 4.694 0.124 RESID 131 (Y): C 174.610 174.610 175.167 -0.557 RESID 131 (Y): CA 56.410 56.410 56.552 -0.142 RESID 131 (Y): CB 41.180 41.180 37.960 3.220 RESID 131 (Y): H 7.458 7.458 7.372 0.086 RESID 132 (K): N 115.547 115.547 122.514 -6.967 RESID 132 (K): HA 4.331 4.331 4.557 -0.226 RESID 132 (K): C 174.910 174.910 175.794 -0.884 RESID 132 (K): CA 54.940 54.940 57.780 -2.840 RESID 132 (K): CB 33.960 33.960 33.328 0.632 RESID 132 (K): H 8.515 8.515 8.806 -0.291 RESID 133 (S): N 109.450 109.450 111.941 -2.491 RESID 133 (S): HA 3.386 3.386 3.814 -0.428 RESID 133 (S): C 173.020 173.020 174.324 -1.304 RESID 133 (S): CA 55.890 55.890 55.692 0.198 RESID 133 (S): CB 65.880 65.880 64.782 1.098 RESID 133 (S): H 6.309 6.309 7.417 -1.108 RESID 134 (Y): N 118.207 118.207 123.432 -5.225 RESID 134 (Y): HA 4.124 4.124 3.770 0.354 RESID 134 (Y): C 178.240 178.240 176.284 1.956 RESID 134 (Y): CA 62.280 62.280 59.531 2.749 RESID 134 (Y): CB 37.580 37.580 37.393 0.187 RESID 134 (Y): H 8.096 8.096 8.225 -0.129 RESID 135 (D): HA 4.375 4.375 3.730 0.645 RESID 135 (D): C 178.480 178.480 177.798 0.682 RESID 135 (D): CA 57.490 57.490 57.432 0.058 RESID 135 (D): CB 40.200 40.200 39.373 0.827 RESID 136 (E): N 119.614 119.614 119.449 0.165 RESID 136 (E): HA 3.995 3.995 3.913 0.082 RESID 136 (E): C 179.910 179.910 178.574 1.336 RESID 136 (E): CA 59.450 59.450 58.636 0.813 RESID 136 (E): CB 30.680 30.680 28.735 1.945 RESID 136 (E): H 7.486 7.486 8.437 -0.951 RESID 137 (L): N 120.713 120.713 122.682 -1.969 RESID 137 (L): HA 3.458 3.458 3.659 -0.201 RESID 137 (L): C 177.670 177.670 178.306 -0.636 RESID 137 (L): CA 57.720 57.720 58.209 -0.488 RESID 137 (L): CB 41.520 41.520 42.038 -0.518 RESID 137 (L): H 7.701 7.701 7.793 -0.092 RESID 138 (S): N 114.723 114.723 114.363 0.360 RESID 138 (S): HA 4.017 4.017 3.940 0.077 RESID 138 (S): C 177.685 177.685 176.950 0.735 RESID 138 (S): CA 62.550 62.550 61.963 0.587 RESID 138 (S): H 8.792 8.792 8.444 0.348 RESID 139 (N): N 119.177 119.177 119.999 -0.822 RESID 139 (N): HA 4.378 4.378 4.389 -0.011 RESID 139 (N): C 177.141 177.141 177.115 0.026 RESID 139 (N): CA 56.490 56.490 56.254 0.236 RESID 139 (N): CB 38.750 38.750 38.464 0.286 RESID 139 (N): H 7.670 7.670 7.788 -0.118 RESID 140 (A): N 122.872 122.872 122.983 -0.111 RESID 140 (A): HA 4.183 4.183 3.868 0.315 RESID 140 (A): C 181.080 181.080 179.680 1.400 RESID 140 (A): CA 55.290 55.290 54.891 0.399 RESID 140 (A): CB 18.420 18.420 17.633 0.787 RESID 140 (A): H 7.728 7.728 8.239 -0.511 RESID 141 (L): N 118.281 118.281 118.737 -0.456 RESID 141 (L): HA 4.135 4.135 3.569 0.566 RESID 141 (L): C 178.750 178.750 178.501 0.249 RESID 141 (L): CA 57.920 57.920 57.512 0.408 RESID 141 (L): CB 41.670 41.670 40.566 1.104 RESID 141 (L): H 8.666 8.666 8.346 0.320 RESID 142 (S): N 113.847 113.847 114.829 -0.982 RESID 142 (S): HA 3.812 3.812 3.900 -0.088 RESID 142 (S): C 176.751 176.751 176.972 -0.221 RESID 142 (S): CA 61.100 61.100 61.666 -0.566 RESID 142 (S): CB 62.470 62.470 62.681 -0.211 RESID 142 (S): H 8.056 8.056 8.014 0.042 RESID 143 (N): N 118.644 118.644 120.501 -1.857 RESID 143 (N): HA 4.575 4.575 4.616 -0.041 RESID 143 (N): C 177.294 177.294 177.974 -0.680 RESID 143 (N): CA 55.410 55.410 55.355 0.055 RESID 143 (N): CB 39.080 39.080 38.492 0.588 RESID 143 (N): H 7.667 7.667 8.217 -0.550 RESID 144 (M): N 118.846 118.846 119.204 -0.358 RESID 144 (M): HA 4.104 4.104 4.279 -0.175 RESID 144 (M): C 176.950 176.950 178.632 -1.682 RESID 144 (M): CA 58.520 58.520 57.978 0.542 RESID 144 (M): CB 34.110 34.110 31.943 2.167 RESID 144 (M): H 7.990 7.990 8.440 -0.450 RESID 145 (F): N 117.300 117.300 118.554 -1.254 RESID 145 (F): HA 4.626 4.626 4.396 0.230 RESID 145 (F): CA 59.540 59.540 59.112 0.428 RESID 145 (F): CB 39.550 39.550 37.651 1.899 RESID 145 (F): H 7.940 7.940 8.956 -1.016 RESID 147 (S): HA 4.307 4.307 4.352 -0.045 RESID 147 (S): C 175.150 175.150 177.188 -2.038 RESID 147 (S): CA 60.140 60.140 60.957 -0.817 RESID 147 (S): CB 62.920 62.920 63.462 -0.542 RESID 148 (F): N 120.870 120.870 122.775 -1.905 RESID 148 (F): HA 4.614 4.614 4.283 0.331 RESID 148 (F): C 176.465 176.465 176.778 -0.313 RESID 148 (F): CA 58.970 58.970 60.996 -2.026 RESID 148 (F): CB 39.460 39.460 39.150 0.310 RESID 148 (F): H 7.904 7.904 7.879 0.025 RESID 149 (T): N 112.117 112.117 112.898 -0.781 RESID 149 (T): HA 4.567 4.567 4.060 0.507 RESID 149 (T): CA 62.610 62.610 62.743 -0.133 RESID 149 (T): CB 69.690 69.690 69.241 0.449 RESID 149 (T): H 7.948 7.948 7.873 0.075 RESID 150 (M): N 120.760 120.760 121.841 -1.081 RESID 150 (M): C 176.360 176.360 174.187 2.173 RESID 150 (M): CA 56.440 56.440 54.986 1.454 RESID 150 (M): H 8.117 8.117 7.467 0.650 RESID 151 (G): C 173.990 173.990 173.710 0.280 RESID 151 (G): CA 45.410 45.410 45.341 0.069 RESID 152 (K): N 120.290 120.290 119.127 1.163 RESID 152 (K): HA 4.267 4.267 4.134 0.133 RESID 152 (K): C 176.328 176.328 176.451 -0.123 RESID 152 (K): CA 56.170 56.170 57.142 -0.972 RESID 152 (K): CB 33.060 33.060 32.655 0.405 RESID 152 (K): H 8.022 8.022 8.428 -0.406 RESID 153 (H): N 120.620 120.620 116.439 4.181 RESID 153 (H): HA 4.457 4.457 4.736 -0.279 RESID 153 (H): C 176.610 176.610 174.783 1.827 RESID 153 (H): CA 55.940 55.940 55.613 0.327 RESID 153 (H): CB 32.920 32.920 31.018 1.902 RESID 153 (H): H 8.339 8.339 7.978 0.361 RESID 154 (G): N 109.040 109.040 110.873 -1.833 RESID 154 (G): C 174.030 174.030 173.611 0.419 RESID 154 (G): CA 45.500 45.500 45.079 0.421 RESID 154 (G): H 8.131 8.131 8.226 -0.095 RESID 155 (G): C 174.370 174.370 175.618 -1.248 RESID 155 (G): CA 45.438 45.438 45.097 0.341 RESID 156 (E): N 120.753 120.753 123.424 -2.671 RESID 156 (E): HA 4.263 4.263 3.971 0.292 RESID 156 (E): C 176.850 176.850 177.616 -0.766 RESID 156 (E): CA 57.000 57.000 58.401 -1.401 RESID 156 (E): CB 30.150 30.150 29.169 0.981 RESID 156 (E): H 8.435 8.435 8.732 -0.297 RESID 157 (E): N 121.287 121.287 118.703 2.584 RESID 157 (E): HA 4.195 4.195 4.102 0.093 RESID 157 (E): C 177.050 177.050 177.149 -0.099 RESID 157 (E): CA 57.260 57.260 56.815 0.445 RESID 157 (E): CB 29.960 29.960 29.556 0.404 RESID 157 (E): H 8.612 8.612 8.256 0.356 RESID 158 (G): N 109.340 109.340 104.942 4.398 RESID 158 (G): C 174.230 174.230 175.252 -1.022 RESID 158 (G): CA 45.410 45.410 45.102 0.308 RESID 158 (G): H 8.358 8.358 7.969 0.389 RESID 159 (M): N 119.686 119.686 120.553 -0.867 RESID 159 (M): HA 4.495 4.495 4.246 0.249 RESID 159 (M): C 176.290 176.290 178.018 -1.728 RESID 159 (M): CA 55.630 55.630 59.128 -3.498 RESID 159 (M): CB 32.930 32.930 32.287 0.643 RESID 159 (M): H 8.075 8.075 7.948 0.127 RESID 160 (I): N 121.601 121.601 112.970 8.631 RESID 160 (I): HA 4.056 4.056 4.138 -0.082 RESID 160 (I): C 175.770 175.770 176.805 -1.035 RESID 160 (I): CA 61.500 61.500 63.693 -2.193 RESID 160 (I): CB 38.760 38.760 37.985 0.775 RESID 160 (I): H 8.103 8.103 7.392 0.711 RESID 161 (D): N 123.441 123.441 118.641 4.800 RESID 161 (D): HA 4.601 4.601 4.780 -0.179 RESID 161 (D): C 176.330 176.330 176.122 0.208 RESID 161 (D): CA 54.270 54.270 54.842 -0.571 RESID 161 (D): CB 41.020 41.020 42.116 -1.096 RESID 161 (D): H 8.308 8.308 7.895 0.413 RESID 162 (F): N 120.739 120.739 120.018 0.721 RESID 162 (F): HA 4.477 4.477 4.617 -0.140 RESID 162 (F): C 176.250 176.250 176.308 -0.058 RESID 162 (F): CA 58.840 58.840 60.810 -1.970 RESID 162 (F): CB 39.180 39.180 40.705 -1.525 RESID 162 (F): H 8.120 8.120 8.301 -0.181 RESID 163 (M): N 119.679 119.679 117.861 1.818 RESID 163 (M): HA 4.318 4.318 3.958 0.360 RESID 163 (M): C 176.360 176.360 178.084 -1.724 RESID 163 (M): CA 56.250 56.250 59.687 -3.437 RESID 163 (M): CB 32.050 32.050 32.421 -0.371 RESID 163 (M): H 8.238 8.238 7.909 0.329 RESID 164 (N): N 118.520 118.520 117.532 0.988 RESID 164 (N): HA 4.600 4.600 4.418 0.182 RESID 164 (N): C 175.490 175.490 176.940 -1.450 RESID 164 (N): CA 53.950 53.950 57.260 -3.310 RESID 164 (N): CB 38.830 38.830 38.883 -0.053 RESID 164 (N): H 8.106 8.106 8.035 0.071 RESID 165 (E): N 120.721 120.721 119.339 1.382 RESID 165 (E): HA 4.171 4.171 4.059 0.112 RESID 165 (E): C 176.863 176.863 178.754 -1.891 RESID 165 (E): CA 57.540 57.540 58.800 -1.260 RESID 165 (E): CB 30.010 30.010 29.026 0.984 RESID 165 (E): H 8.363 8.363 8.018 0.345 RESID 166 (R): N 120.810 120.810 119.841 0.969 RESID 166 (R): HA 4.216 4.216 4.011 0.205 RESID 166 (R): C 176.650 176.650 178.276 -1.626 RESID 166 (R): CA 56.920 56.920 58.023 -1.103 RESID 166 (R): CB 30.240 30.240 29.519 0.721 RESID 166 (R): H 8.204 8.204 7.918 0.286 RESID 167 (K): N 121.032 121.032 120.685 0.347 RESID 167 (K): HA 4.247 4.247 4.037 0.210 RESID 167 (K): C 176.970 176.970 178.268 -1.298 RESID 167 (K): CA 56.910 56.910 59.843 -2.933 RESID 167 (K): CB 32.710 32.710 31.926 0.784 RESID 167 (K): H 8.165 8.165 7.523 0.642 RESID 168 (L): N 121.735 121.735 118.589 3.146 RESID 168 (L): HA 4.242 4.242 4.003 0.239 RESID 168 (L): C 177.810 177.810 179.393 -1.583 RESID 168 (L): CA 56.230 56.230 57.684 -1.454 RESID 168 (L): CB 41.920 41.920 41.752 0.168 RESID 168 (L): H 8.134 8.134 7.570 0.564 RESID 169 (M): N 118.827 118.827 117.725 1.102 RESID 169 (M): HA 4.370 4.370 4.062 0.308 RESID 169 (M): C 176.250 176.250 178.524 -2.274 RESID 169 (M): CA 56.220 56.220 58.305 -2.085 RESID 169 (M): CB 32.680 32.680 31.742 0.938 RESID 169 (M): H 8.166 8.166 7.590 0.576 RESID 170 (D): N 120.092 120.092 120.731 -0.639 RESID 170 (D): HA 4.560 4.560 4.411 0.149 RESID 170 (D): C 176.460 176.460 179.097 -2.637 RESID 170 (D): CA 55.080 55.080 57.585 -2.505 RESID 170 (D): CB 40.960 40.960 40.930 0.030 RESID 170 (D): H 8.103 8.103 8.648 -0.545 RESID 171 (L): N 121.430 121.430 120.330 1.100 RESID 171 (L): HA 4.276 4.276 4.083 0.193 RESID 171 (L): C 177.690 177.690 178.950 -1.260 RESID 171 (L): CA 55.750 55.750 58.240 -2.490 RESID 171 (L): CB 42.300 42.300 42.472 -0.172 RESID 171 (L): H 7.978 7.978 8.384 -0.406 RESID 172 (V): N 119.177 119.177 115.866 3.311 RESID 172 (V): HA 3.951 3.951 3.754 0.197 RESID 172 (V): C 176.170 176.170 178.442 -2.272 RESID 172 (V): CA 63.200 63.200 65.323 -2.123 RESID 172 (V): CB 32.450 32.450 30.929 1.521 RESID 172 (V): H 7.961 7.961 7.845 0.116 RESID 173 (N): N 120.385 120.385 118.416 1.969 RESID 173 (N): HA 4.636 4.636 4.496 0.140 RESID 173 (N): C 175.410 175.410 176.967 -1.557 RESID 173 (N): CA 53.490 53.490 55.622 -2.132 RESID 173 (N): CB 38.900 38.900 38.673 0.227 RESID 173 (N): H 8.314 8.314 8.682 -0.368 RESID 174 (S): N 115.710 115.710 115.731 -0.021 RESID 174 (S): HA 4.325 4.325 4.665 -0.340 RESID 174 (S): C 174.030 174.030 174.478 -0.448 RESID 174 (S): CA 58.800 58.800 56.268 2.532 RESID 174 (S): CB 63.730 63.730 62.624 1.105 RESID 174 (S): H 8.095 8.095 8.491 -0.396 RESID 175 (W): N 122.048 122.048 124.517 -2.469 RESID 175 (W): HA 4.790 4.790 4.667 0.123 RESID 175 (W): C 175.660 175.660 175.914 -0.254 RESID 175 (W): CA 57.240 57.240 58.798 -1.558 RESID 175 (W): CB 29.440 29.440 29.074 0.366 RESID 175 (W): H 7.990 7.990 7.703 0.287 RESID 176 (D): N 122.594 122.594 119.319 3.275 RESID 176 (D): HA 4.620 4.620 4.423 0.197 RESID 176 (D): C 175.110 175.110 175.814 -0.704 RESID 176 (D): CA 54.080 54.080 55.306 -1.226 RESID 176 (D): CB 40.600 40.600 41.220 -0.620 RESID 176 (D): H 8.115 8.115 7.985 0.130 RESID 177 (Y): N 117.300 117.300 118.982 -1.682 RESID 177 (Y): HA 4.815 4.815 4.420 0.395 RESID 177 (Y): C 174.950 174.950 174.571 0.379 RESID 177 (Y): CA 57.240 57.240 57.855 -0.615 RESID 177 (Y): CB 41.000 41.000 39.475 1.525 RESID 177 (Y): H 7.045 7.045 7.760 -0.715 RESID 178 (V): N 120.189 120.189 118.310 1.879 RESID 178 (V): HA 4.660 4.660 4.406 0.254 RESID 178 (V): C 174.880 174.880 173.513 1.367 RESID 178 (V): CA 58.720 58.720 57.559 1.161 RESID 178 (V): CB 35.020 35.020 32.820 2.200 RESID 178 (V): H 9.283 9.283 7.971 1.312 RESID 179 (P): HA 5.216 5.216 4.489 0.727 RESID 179 (P): C 175.260 175.260 175.327 -0.067 RESID 179 (P): CA 62.400 62.400 63.651 -1.251 RESID 179 (P): CB 31.300 31.300 31.983 -0.683 RESID 180 (S): N 121.727 121.727 116.976 4.751 RESID 180 (S): HA 5.673 5.673 4.873 0.800 RESID 180 (S): C 172.380 172.380 172.704 -0.324 RESID 180 (S): CA 57.200 57.200 56.769 0.431 RESID 180 (S): CB 67.500 67.500 65.546 1.954 RESID 180 (S): H 9.473 9.473 7.868 1.605 RESID 181 (Y): N 120.791 120.791 122.349 -1.558 RESID 181 (Y): HA 5.823 5.823 5.315 0.508 RESID 181 (Y): C 170.720 170.720 173.893 -3.173 RESID 181 (Y): CA 55.720 55.720 54.904 0.817 RESID 181 (Y): CB 42.660 42.660 40.478 2.182 RESID 181 (Y): H 10.038 10.038 8.426 1.612 RESID 182 (E): N 123.435 123.435 121.136 2.299 RESID 182 (E): HA 3.771 3.771 5.021 -1.250 RESID 182 (E): C 176.220 176.220 176.220 0.000 RESID 182 (E): CA 52.820 52.820 53.939 -1.119 RESID 182 (E): CB 31.480 31.480 32.296 -0.816 RESID 182 (E): H 7.688 7.688 9.128 -1.440 RESID 183 (N): N 125.467 125.467 124.375 1.092 RESID 183 (N): HA 5.245 5.245 4.834 0.411 RESID 183 (N): C 177.730 177.730 176.598 1.132 RESID 183 (N): CA 50.570 50.570 52.606 -2.036 RESID 183 (N): CB 39.530 39.530 40.325 -0.795 RESID 183 (N): H 8.344 8.344 8.169 0.175 RESID 184 (K): N 117.274 117.274 117.303 -0.029 RESID 184 (K): HA 3.884 3.884 3.948 -0.064 RESID 184 (K): C 176.600 176.600 177.603 -1.003 RESID 184 (K): CA 58.990 58.990 59.034 -0.044 RESID 184 (K): CB 32.080 32.080 31.911 0.169 RESID 184 (K): H 8.111 8.111 8.953 -0.842 RESID 185 (D): N 117.703 117.703 118.424 -0.721 RESID 185 (D): HA 4.665 4.665 4.483 0.182 RESID 185 (D): C 176.030 176.030 176.959 -0.929 RESID 185 (D): CA 54.650 54.650 54.368 0.282 RESID 185 (D): CB 41.540 41.540 40.982 0.558 RESID 185 (D): H 7.415 7.415 8.197 -0.782 RESID 186 (G): N 107.505 107.505 107.089 0.416 RESID 186 (G): C 173.700 173.700 172.986 0.714 RESID 186 (G): CA 45.170 45.170 45.208 -0.038 RESID 186 (G): H 8.061 8.061 7.919 0.142 RESID 187 (N): N 118.100 118.100 116.507 1.593 RESID 187 (N): HA 4.937 4.937 4.537 0.400 RESID 187 (N): C 173.730 173.730 174.425 -0.695 RESID 187 (N): CA 52.180 52.180 51.695 0.485 RESID 187 (N): CB 40.390 40.390 39.623 0.767 RESID 187 (N): H 7.548 7.548 7.873 -0.326 RESID 188 (W): N 121.730 121.730 122.091 -0.361 RESID 188 (W): HA 5.152 5.152 5.226 -0.074 RESID 188 (W): C 176.260 176.260 176.333 -0.073 RESID 188 (W): CA 56.840 56.840 56.444 0.396 RESID 188 (W): CB 29.820 29.820 31.014 -1.194 RESID 188 (W): H 8.536 8.536 8.236 0.300 RESID 189 (M): N 122.532 122.532 121.419 1.113 RESID 189 (M): HA 4.760 4.760 4.796 -0.036 RESID 189 (M): C 175.420 175.420 174.418 1.002 RESID 189 (M): CA 53.290 53.290 53.314 -0.024 RESID 189 (M): CB 35.040 35.040 37.089 -2.049 RESID 189 (M): H 9.013 9.013 9.147 -0.134 RESID 190 (L): N 121.676 121.676 123.168 -1.492 RESID 190 (L): HA 4.631 4.631 4.331 0.300 RESID 190 (L): C 177.510 177.510 176.645 0.865 RESID 190 (L): CA 55.210 55.210 54.577 0.633 RESID 190 (L): CB 41.670 41.670 42.134 -0.464 RESID 190 (L): H 8.566 8.566 9.274 -0.708 RESID 191 (V): N 121.066 121.066 124.239 -3.173 RESID 191 (V): HA 3.686 3.686 3.146 0.540 RESID 191 (V): C 176.318 176.318 176.785 -0.467 RESID 191 (V): CA 64.830 64.830 64.713 0.117 RESID 191 (V): CB 32.090 32.090 31.890 0.200 RESID 191 (V): H 7.817 7.817 7.967 -0.150 RESID 192 (G): N 114.920 114.920 116.946 -2.026 RESID 192 (G): C 174.350 174.350 174.878 -0.528 RESID 192 (G): CA 43.470 43.470 45.228 -1.758 RESID 192 (G): H 8.748 8.748 8.837 -0.089 RESID 193 (D): N 121.601 121.601 121.215 0.386 RESID 193 (D): HA 4.329 4.329 4.530 -0.201 RESID 193 (D): C 175.690 175.690 177.165 -1.475 RESID 193 (D): CA 56.310 56.310 56.241 0.069 RESID 193 (D): CB 40.610 40.610 41.198 -0.588 RESID 193 (D): H 8.367 8.367 8.314 0.053 RESID 194 (V): N 112.065 112.065 116.665 -4.600 RESID 194 (V): HA 5.003 5.003 4.527 0.476 RESID 194 (V): C 174.080 174.080 173.795 0.285 RESID 194 (V): CA 58.350 58.350 58.523 -0.173 RESID 194 (V): CB 32.930 32.930 32.101 0.829 RESID 194 (V): H 7.377 7.377 7.534 -0.157 RESID 195 (P): HA 4.711 4.711 4.486 0.225 RESID 195 (P): C 176.920 176.920 177.313 -0.393 RESID 195 (P): CA 63.660 63.660 62.860 0.800 RESID 195 (P): CB 33.210 33.210 32.560 0.650 RESID 196 (W): N 124.195 124.195 126.274 -2.079 RESID 196 (W): HA 4.199 4.199 4.609 -0.410 RESID 196 (W): C 172.670 172.670 175.738 -3.068 RESID 196 (W): CA 61.970 61.970 61.870 0.100 RESID 196 (W): CB 26.790 26.790 27.596 -0.806 RESID 196 (W): H 9.414 9.414 9.097 0.317 RESID 197 (P): HA 4.011 4.011 3.872 0.139 RESID 197 (P): C 179.220 179.220 178.498 0.722 RESID 197 (P): CA 66.040 66.040 66.015 0.025 RESID 197 (P): CB 30.620 30.620 31.256 -0.636 RESID 198 (M): N 114.813 114.813 115.930 -1.117 RESID 198 (M): HA 4.240 4.240 4.181 0.059 RESID 198 (M): C 178.600 178.600 177.930 0.670 RESID 198 (M): CA 57.610 57.610 57.815 -0.205 RESID 198 (M): CB 32.580 32.580 32.052 0.528 RESID 198 (M): H 6.956 6.956 7.451 -0.495 RESID 199 (F): N 124.744 124.744 120.643 4.101 RESID 199 (F): HA 3.752 3.752 3.996 -0.244 RESID 199 (F): C 176.220 176.220 177.498 -1.278 RESID 199 (F): CA 60.440 60.440 61.174 -0.734 RESID 199 (F): CB 39.420 39.420 38.891 0.529 RESID 199 (F): H 7.852 7.852 8.490 -0.638 RESID 200 (V): N 117.581 117.581 117.283 0.298 RESID 200 (V): HA 2.725 2.725 2.940 -0.215 RESID 200 (V): C 176.940 176.940 175.965 0.975 RESID 200 (V): CA 66.010 66.010 64.981 1.029 RESID 200 (V): CB 31.020 31.020 31.180 -0.160 RESID 200 (V): H 7.538 7.538 7.745 -0.207 RESID 201 (D): N 114.814 114.814 116.366 -1.552 RESID 201 (D): HA 4.419 4.419 4.355 0.064 RESID 201 (D): C 177.150 177.150 177.442 -0.292 RESID 201 (D): CA 56.140 56.140 56.206 -0.066 RESID 201 (D): CB 42.100 42.100 41.499 0.601 RESID 201 (D): H 6.829 6.829 7.262 -0.433 RESID 202 (T): N 107.956 107.956 114.009 -6.053 RESID 202 (T): HA 4.409 4.409 4.078 0.331 RESID 202 (T): C 173.950 173.950 175.267 -1.317 RESID 202 (T): CA 61.910 61.910 63.263 -1.353 RESID 202 (T): CB 71.870 71.870 68.689 3.181 RESID 202 (T): H 7.317 7.317 7.852 -0.535 RESID 203 (C): N 122.140 122.140 122.149 -0.009 RESID 203 (C): HA 4.061 4.061 3.563 0.498 RESID 203 (C): C 174.570 174.570 174.537 0.033 RESID 203 (C): CA 60.400 60.400 60.155 0.245 RESID 203 (C): CB 26.460 26.460 26.405 0.055 RESID 203 (C): H 7.741 7.741 7.466 0.275 RESID 204 (K): N 127.007 127.007 124.331 2.676 RESID 204 (K): HA 4.529 4.529 4.457 0.072 RESID 204 (K): C 174.500 174.500 176.344 -1.844 RESID 204 (K): CA 56.450 56.450 56.798 -0.348 RESID 204 (K): CB 34.080 34.080 34.680 -0.600 RESID 204 (K): H 9.397 9.397 7.851 1.546 RESID 205 (R): N 116.293 116.293 118.875 -2.582 RESID 205 (R): HA 4.742 4.742 4.728 0.014 RESID 205 (R): C 173.430 173.430 173.438 -0.008 RESID 205 (R): CA 56.330 56.330 55.361 0.969 RESID 205 (R): CB 33.650 33.650 33.695 -0.045 RESID 205 (R): H 7.618 7.618 7.761 -0.143 RESID 206 (L): N 121.938 121.938 126.127 -4.189 RESID 206 (L): HA 5.587 5.587 5.117 0.470 RESID 206 (L): C 175.560 175.560 174.148 1.412 RESID 206 (L): CA 54.590 54.590 54.600 -0.010 RESID 206 (L): CB 48.280 48.280 46.147 2.133 RESID 206 (L): H 8.970 8.970 8.584 0.386 RESID 207 (R): N 123.937 123.937 123.822 0.115 RESID 207 (R): HA 5.171 5.171 5.039 0.132 RESID 207 (R): C 174.620 174.620 174.569 0.051 RESID 207 (R): CA 54.770 54.770 54.614 0.156 RESID 207 (R): CB 35.230 35.230 32.813 2.417 RESID 207 (R): H 9.493 9.493 8.271 1.222 RESID 208 (L): N 128.458 128.458 124.558 3.900 RESID 208 (L): HA 4.717 4.717 4.598 0.119 RESID 208 (L): C 174.230 174.230 176.366 -2.136 RESID 208 (L): CA 54.370 54.370 54.065 0.305 RESID 208 (L): CB 41.210 41.210 42.986 -1.776 RESID 208 (L): H 9.097 9.097 7.880 1.217 RESID 209 (M): N 123.141 123.141 121.592 1.549 RESID 209 (M): HA 4.632 4.632 4.422 0.210 RESID 209 (M): C 175.320 175.320 175.511 -0.191 RESID 209 (M): CA 54.090 54.090 55.532 -1.442 RESID 209 (M): CB 35.800 35.800 32.368 3.432 RESID 209 (M): H 8.396 8.396 8.370 0.026 RESID 210 (K): N 123.892 123.892 124.146 -0.254 RESID 210 (K): HA 3.922 3.922 4.629 -0.707 RESID 210 (K): C 177.680 177.680 176.913 0.767 RESID 210 (K): CA 56.710 56.710 55.187 1.524 RESID 210 (K): CB 32.750 32.750 35.192 -2.442 RESID 210 (K): H 9.029 9.029 8.424 0.605 RESID 211 (G): N 112.179 112.179 113.183 -1.004 RESID 211 (G): C 174.650 174.650 175.167 -0.517 RESID 211 (G): CA 46.450 46.450 46.178 0.272 RESID 211 (G): H 8.277 8.277 8.629 -0.352 RESID 212 (S): N 114.048 114.048 117.022 -2.974 RESID 212 (S): HA 4.259 4.259 4.287 -0.028 RESID 212 (S): C 174.810 174.810 176.251 -1.441 RESID 212 (S): CA 58.990 58.990 60.013 -1.022 RESID 212 (S): CB 63.390 63.390 62.501 0.889 RESID 212 (S): H 8.160 8.160 8.060 0.100 RESID 213 (D): N 121.457 121.457 121.789 -0.332 RESID 213 (D): HA 4.593 4.593 4.329 0.264 RESID 213 (D): C 176.150 176.150 176.698 -0.548 RESID 213 (D): CA 54.750 54.750 56.413 -1.663 RESID 213 (D): CB 41.230 41.230 39.355 1.875 RESID 213 (D): H 7.979 7.979 7.877 0.102 RESID 214 (A): N 123.338 123.338 120.415 2.923 RESID 214 (A): HA 4.261 4.261 4.282 -0.021 RESID 214 (A): C 177.420 177.420 177.888 -0.468 RESID 214 (A): CA 52.630 52.630 53.591 -0.961 RESID 214 (A): CB 19.210 19.210 19.658 -0.448 RESID 214 (A): H 7.904 7.904 7.444 0.460 RESID 215 (I): N 118.593 118.593 117.913 0.680 RESID 215 (I): HA 4.057 4.057 4.102 -0.045 RESID 215 (I): C 176.550 176.550 178.060 -1.510 RESID 215 (I): CA 61.650 61.650 62.720 -1.070 RESID 215 (I): CB 38.510 38.510 38.928 -0.418 RESID 215 (I): H 7.709 7.709 7.725 -0.016 RESID 216 (G): N 112.445 112.445 108.213 4.232 RESID 216 (G): C 173.280 173.280 174.680 -1.400 RESID 216 (G): CA 45.330 45.330 46.776 -1.446 RESID 216 (G): H 8.297 8.297 8.338 -0.041 N HA C CA CB H RESID 108 (E): 5.107 0.362 0.550 -0.719 2.255 -0.098 RESID 109 (A): 6.087 0.082 0.981 0.348 -0.052 0.268 RESID 110 (A): 0.834 -0.176 2.310 0.267 -0.554 0.607 RESID 111 (A): 1.114 0.257 1.405 0.240 -2.363 1.042 RESID 112 (F): -2.672 -0.258 3.082 0.983 -2.243 -0.720 RESID 113 (V): -3.157 -0.278 -0.621 -0.158 0.470 0.591 RESID 114 (K): -3.241 -0.094 0.134 0.648 0.146 0.372 RESID 115 (V): 1.267 -0.111 0.279 0.036 -0.155 0.969 RESID 116 (S): -2.144 -0.059 -0.618 -0.235 1.325 0.303 RESID 117 (M): 0.862 -0.079 -0.201 0.869 1.283 0.718 RESID 118 (D): 2.526 -0.181 -0.754 0.684 -1.734 0.318 RESID 119 (G): ----- ----- -0.356 0.446 ----- ----- RESID 120 (A): -3.632 0.137 1.939 -1.879 0.727 -0.050 RESID 121 (P): ----- 0.117 ----- -0.806 2.448 ----- RESID 122 (Y): ----- 0.192 0.303 -1.708 -2.027 ----- RESID 123 (L): -2.548 0.080 ----- 0.144 -0.505 0.693 RESID 124 (R): -4.413 ----- 0.974 -1.308 -1.034 0.410 RESID 125 (K): -3.171 -0.088 -1.063 0.613 0.735 0.058 RESID 126 (I): 3.828 -0.056 -0.973 0.664 0.354 0.610 RESID 127 (D): 2.942 -0.462 1.126 -1.246 -1.719 -0.063 RESID 128 (L): -0.261 -0.200 0.184 0.958 0.466 0.143 RESID 129 (R): -5.277 0.269 0.390 -0.902 -0.017 -0.130 RESID 130 (M): -2.033 0.066 -1.124 -1.304 -0.243 0.117 RESID 131 (Y): 1.405 0.124 -0.557 -0.142 3.220 0.086 RESID 132 (K): -6.967 -0.226 -0.884 -2.840 0.632 -0.291 RESID 133 (S): -2.491 -0.428 -1.304 0.198 1.098 -1.108 RESID 134 (Y): -5.225 0.354 1.956 2.749 0.187 -0.129 RESID 135 (D): ----- 0.645 0.682 0.058 0.827 ----- RESID 136 (E): 0.165 0.082 1.336 0.813 1.945 -0.951 RESID 137 (L): -1.969 -0.201 -0.636 -0.488 -0.518 -0.092 RESID 138 (S): 0.360 0.077 0.735 0.587 ----- 0.348 RESID 139 (N): -0.822 -0.011 0.026 0.236 0.286 -0.118 RESID 140 (A): -0.111 0.315 1.400 0.399 0.787 -0.511 RESID 141 (L): -0.456 0.566 0.249 0.408 1.104 0.320 RESID 142 (S): -0.982 -0.088 -0.221 -0.566 -0.211 0.042 RESID 143 (N): -1.857 -0.041 -0.680 0.055 0.588 -0.550 RESID 144 (M): -0.358 -0.175 -1.682 0.542 2.167 -0.450 RESID 145 (F): -1.254 0.230 ----- 0.428 1.899 -1.016 RESID 147 (S): ----- -0.045 -2.038 -0.817 -0.542 ----- RESID 148 (F): -1.905 0.331 -0.313 -2.026 0.310 0.025 RESID 149 (T): -0.781 0.507 ----- -0.133 0.449 0.075 RESID 150 (M): -1.081 ----- 2.173 1.454 ----- 0.650 RESID 151 (G): ----- ----- 0.280 0.069 ----- ----- RESID 152 (K): 1.163 0.133 -0.123 -0.972 0.405 -0.406 RESID 153 (H): 4.181 -0.279 1.827 0.327 1.902 0.361 RESID 154 (G): -1.833 ----- 0.419 0.421 ----- -0.095 RESID 155 (G): ----- ----- -1.248 0.341 ----- ----- RESID 156 (E): -2.671 0.292 -0.766 -1.401 0.981 -0.297 RESID 157 (E): 2.584 0.093 -0.099 0.445 0.404 0.356 RESID 158 (G): 4.398 ----- -1.022 0.308 ----- 0.389 RESID 159 (M): -0.867 0.249 -1.728 -3.498 0.643 0.127 RESID 160 (I): 8.631 -0.082 -1.035 -2.193 0.775 0.711 RESID 161 (D): 4.800 -0.179 0.208 -0.571 -1.096 0.413 RESID 162 (F): 0.721 -0.140 -0.058 -1.970 -1.525 -0.181 RESID 163 (M): 1.818 0.360 -1.724 -3.437 -0.371 0.329 RESID 164 (N): 0.988 0.182 -1.450 -3.310 -0.053 0.071 RESID 165 (E): 1.382 0.112 -1.891 -1.260 0.984 0.345 RESID 166 (R): 0.969 0.205 -1.626 -1.103 0.721 0.286 RESID 167 (K): 0.347 0.210 -1.298 -2.933 0.784 0.642 RESID 168 (L): 3.146 0.239 -1.583 -1.454 0.168 0.564 RESID 169 (M): 1.102 0.308 -2.274 -2.085 0.938 0.576 RESID 170 (D): -0.639 0.149 -2.637 -2.505 0.030 -0.545 RESID 171 (L): 1.100 0.193 -1.260 -2.490 -0.172 -0.406 RESID 172 (V): 3.311 0.197 -2.272 -2.123 1.521 0.116 RESID 173 (N): 1.969 0.140 -1.557 -2.132 0.227 -0.368 RESID 174 (S): -0.021 -0.340 -0.448 2.532 1.105 -0.396 RESID 175 (W): -2.469 0.123 -0.254 -1.558 0.366 0.287 RESID 176 (D): 3.275 0.197 -0.704 -1.226 -0.620 0.130 RESID 177 (Y): -1.682 0.395 0.379 -0.615 1.525 -0.715 RESID 178 (V): 1.879 0.254 1.367 1.161 2.200 1.312 RESID 179 (P): ----- 0.727 -0.067 -1.251 -0.683 ----- RESID 180 (S): 4.751 0.800 -0.324 0.431 1.954 1.605 RESID 181 (Y): -1.558 0.508 -3.173 0.817 2.182 1.612 RESID 182 (E): 2.299 -1.250 0.000 -1.119 -0.816 -1.440 RESID 183 (N): 1.092 0.411 1.132 -2.036 -0.795 0.175 RESID 184 (K): -0.029 -0.064 -1.003 -0.044 0.169 -0.842 RESID 185 (D): -0.721 0.182 -0.929 0.282 0.558 -0.782 RESID 186 (G): 0.416 ----- 0.714 -0.038 ----- 0.142 RESID 187 (N): 1.593 0.400 -0.695 0.485 0.767 -0.326 RESID 188 (W): -0.361 -0.074 -0.073 0.396 -1.194 0.300 RESID 189 (M): 1.113 -0.036 1.002 -0.024 -2.049 -0.134 RESID 190 (L): -1.492 0.300 0.865 0.633 -0.464 -0.708 RESID 191 (V): -3.173 0.540 -0.467 0.117 0.200 -0.150 RESID 192 (G): -2.026 ----- -0.528 -1.758 ----- -0.089 RESID 193 (D): 0.386 -0.201 -1.475 0.069 -0.588 0.053 RESID 194 (V): -4.600 0.476 0.285 -0.173 0.829 -0.157 RESID 195 (P): ----- 0.225 -0.393 0.800 0.650 ----- RESID 196 (W): -2.079 -0.410 -3.068 0.100 -0.806 0.317 RESID 197 (P): ----- 0.139 0.722 0.025 -0.636 ----- RESID 198 (M): -1.117 0.059 0.670 -0.205 0.528 -0.495 RESID 199 (F): 4.101 -0.244 -1.278 -0.734 0.529 -0.638 RESID 200 (V): 0.298 -0.215 0.975 1.029 -0.160 -0.207 RESID 201 (D): -1.552 0.064 -0.292 -0.066 0.601 -0.433 RESID 202 (T): -6.053 0.331 -1.317 -1.353 3.181 -0.535 RESID 203 (C): -0.009 0.498 0.033 0.245 0.055 0.275 RESID 204 (K): 2.676 0.072 -1.844 -0.348 -0.600 1.546 RESID 205 (R): -2.582 0.014 -0.008 0.969 -0.045 -0.143 RESID 206 (L): -4.189 0.470 1.412 -0.010 2.133 0.386 RESID 207 (R): 0.115 0.132 0.051 0.156 2.417 1.222 RESID 208 (L): 3.900 0.119 -2.136 0.305 -1.776 1.217 RESID 209 (M): 1.549 0.210 -0.191 -1.442 3.432 0.026 RESID 210 (K): -0.254 -0.707 0.767 1.524 -2.442 0.605 RESID 211 (G): -1.004 ----- -0.517 0.272 ----- -0.352 RESID 212 (S): -2.974 -0.028 -1.441 -1.022 0.889 0.100 RESID 213 (D): -0.332 0.264 -0.548 -1.663 1.875 0.102 RESID 214 (A): 2.923 -0.021 -0.468 -0.961 -0.448 0.460 RESID 215 (I): 0.680 -0.045 -1.510 -1.070 -0.418 -0.016 RESID 216 (G): 4.232 ----- -1.400 -1.446 ----- -0.041 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 98 Average Difference: -0.013 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 111 Average Difference: -0.088 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 105 Average Difference: 0.293 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 109 Average Difference: 0.402 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 98 Average Difference: -0.335 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 98 Average Difference: -0.089 +/- 0.575 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.089 0.305 RESID 107 (P): C 177.240 177.240 177.603 -0.363 RESID 107 (P): CA 63.440 63.440 63.544 -0.104 RESID 107 (P): CB 32.080 32.080 32.066 0.014 RESID 108 (E): N 120.900 120.900 115.519 5.381 RESID 108 (E): HA 4.224 4.224 3.900 0.324 RESID 108 (E): C 176.160 176.160 175.438 0.722 RESID 108 (E): CA 56.640 56.640 57.190 -0.550 RESID 108 (E): CB 29.820 29.820 28.489 1.331 RESID 108 (E): H 8.619 8.619 8.680 -0.061 RESID 109 (A): N 124.933 124.933 118.563 6.370 RESID 109 (A): HA 4.235 4.235 4.167 0.068 RESID 109 (A): C 177.000 177.000 175.686 1.314 RESID 109 (A): CA 52.330 52.330 52.278 0.052 RESID 109 (A): CB 19.410 19.410 19.296 0.114 RESID 109 (A): H 8.177 8.177 7.905 0.272 RESID 110 (A): N 122.832 122.832 122.342 0.490 RESID 110 (A): HA 4.143 4.143 4.316 -0.173 RESID 110 (A): C 176.930 176.930 174.785 2.145 RESID 110 (A): CA 52.450 52.450 51.849 0.601 RESID 110 (A): CB 19.860 19.860 20.404 -0.544 RESID 110 (A): H 8.022 8.022 7.324 0.698 RESID 111 (A): N 126.532 126.532 125.823 0.709 RESID 111 (A): HA 4.499 4.499 4.314 0.185 RESID 111 (A): C 176.030 176.030 174.579 1.451 RESID 111 (A): CA 51.310 51.310 51.035 0.275 RESID 111 (A): CB 19.380 19.380 21.618 -2.238 RESID 111 (A): H 8.447 8.447 7.492 0.955 RESID 112 (F): N 117.718 117.718 120.273 -2.555 RESID 112 (F): HA 5.243 5.243 5.372 -0.129 RESID 112 (F): C 177.190 177.190 174.321 2.869 RESID 112 (F): CA 57.880 57.880 56.835 1.045 RESID 112 (F): CB 40.400 40.400 42.443 -2.043 RESID 112 (F): H 7.892 7.892 8.325 -0.433 RESID 113 (V): N 118.379 118.379 122.426 -4.047 RESID 113 (V): HA 4.572 4.572 4.820 -0.248 RESID 113 (V): C 174.840 174.840 175.428 -0.588 RESID 113 (V): CA 60.090 60.090 60.439 -0.349 RESID 113 (V): CB 35.480 35.480 34.863 0.617 RESID 113 (V): H 9.181 9.181 8.617 0.564 RESID 114 (K): N 122.749 122.749 126.935 -4.186 RESID 114 (K): HA 4.932 4.932 4.551 0.381 RESID 114 (K): C 175.590 175.590 175.023 0.567 RESID 114 (K): CA 56.230 56.230 56.564 -0.334 RESID 114 (K): CB 34.390 34.390 33.797 0.593 RESID 114 (K): H 8.579 8.579 8.159 0.420 RESID 115 (V): N 121.189 121.189 122.448 -1.259 RESID 115 (V): HA 5.091 5.091 5.193 -0.102 RESID 115 (V): C 174.010 174.010 174.404 -0.394 RESID 115 (V): CA 60.360 60.360 60.621 -0.261 RESID 115 (V): CB 34.430 34.430 35.046 -0.616 RESID 115 (V): H 9.029 9.029 8.105 0.924 RESID 116 (S): N 120.227 120.227 123.954 -3.727 RESID 116 (S): HA 5.058 5.058 5.287 -0.229 RESID 116 (S): C 171.710 171.710 172.785 -1.075 RESID 116 (S): CA 56.050 56.050 56.121 -0.071 RESID 116 (S): CB 66.730 66.730 65.997 0.733 RESID 116 (S): H 8.278 8.278 8.252 0.026 RESID 117 (M): N 122.634 122.634 125.251 -2.617 RESID 117 (M): HA 4.620 4.620 4.628 -0.008 RESID 117 (M): C 174.980 174.980 174.888 0.092 RESID 117 (M): CA 53.960 53.960 54.373 -0.413 RESID 117 (M): CB 35.600 35.600 35.396 0.204 RESID 117 (M): H 9.327 9.327 8.736 0.591 RESID 118 (D): N 128.529 128.529 127.465 1.064 RESID 118 (D): HA 4.260 4.260 4.536 -0.276 RESID 118 (D): C 176.280 176.280 177.204 -0.924 RESID 118 (D): CA 56.300 56.300 55.496 0.804 RESID 118 (D): CB 40.030 40.030 42.065 -2.035 RESID 118 (D): H 8.371 8.371 7.918 0.453 RESID 119 (G): C 173.272 173.272 173.731 -0.459 RESID 119 (G): CA 45.300 45.300 44.994 0.306 RESID 120 (A): N 123.553 123.553 127.405 -3.852 RESID 120 (A): HA 4.665 4.665 4.565 0.100 RESID 120 (A): C 177.420 177.420 175.562 1.858 RESID 120 (A): CA 49.070 49.070 50.926 -1.856 RESID 120 (A): CB 19.880 19.880 19.229 0.651 RESID 120 (A): H 8.100 8.100 8.113 -0.013 RESID 121 (P): HA 4.580 4.580 4.502 0.078 RESID 121 (P): CA 62.530 62.530 63.361 -0.832 RESID 121 (P): CB 34.650 34.650 32.346 2.304 RESID 122 (Y): HA 4.782 4.782 4.614 0.168 RESID 122 (Y): C 174.700 174.700 173.883 0.817 RESID 122 (Y): CA 56.140 56.140 58.091 -1.951 RESID 122 (Y): CB 39.520 39.520 41.791 -2.271 RESID 123 (L): N 123.240 123.240 125.770 -2.530 RESID 123 (L): HA 5.075 5.075 4.886 0.189 RESID 123 (L): CA 54.530 54.530 54.533 -0.003 RESID 123 (L): CB 44.650 44.650 44.822 -0.172 RESID 123 (L): H 8.654 8.654 7.733 0.921 RESID 124 (R): N 120.697 120.697 124.846 -4.149 RESID 124 (R): C 174.580 174.580 173.940 0.640 RESID 124 (R): CA 53.480 53.480 54.906 -1.426 RESID 124 (R): CB 33.770 33.770 34.723 -0.953 RESID 124 (R): H 8.628 8.628 8.197 0.431 RESID 125 (K): N 120.083 120.083 125.954 -5.871 RESID 125 (K): HA 5.386 5.386 5.185 0.201 RESID 125 (K): C 175.079 175.079 176.452 -1.373 RESID 125 (K): CA 55.480 55.480 55.888 -0.408 RESID 125 (K): CB 35.570 35.570 33.918 1.652 RESID 125 (K): H 8.444 8.444 8.466 -0.022 RESID 126 (I): N 119.701 119.701 116.947 2.754 RESID 126 (I): HA 4.762 4.762 4.724 0.038 RESID 126 (I): C 172.190 172.190 173.340 -1.150 RESID 126 (I): CA 59.740 59.740 59.008 0.732 RESID 126 (I): CB 42.850 42.850 42.407 0.443 RESID 126 (I): H 9.072 9.072 8.512 0.560 RESID 127 (D): N 124.216 124.216 121.035 3.181 RESID 127 (D): HA 4.691 4.691 5.119 -0.428 RESID 127 (D): C 177.490 177.490 176.448 1.042 RESID 127 (D): CA 51.650 51.650 53.014 -1.364 RESID 127 (D): CB 40.650 40.650 42.222 -1.572 RESID 127 (D): H 8.536 8.536 8.727 -0.191 RESID 128 (L): N 123.495 123.495 123.739 -0.244 RESID 128 (L): HA 4.251 4.251 4.413 -0.162 RESID 128 (L): C 178.320 178.320 178.045 0.275 RESID 128 (L): CA 57.640 57.640 56.501 1.139 RESID 128 (L): CB 42.650 42.650 42.038 0.612 RESID 128 (L): H 8.824 8.824 8.655 0.169 RESID 129 (R): N 113.196 113.196 118.186 -4.990 RESID 129 (R): HA 4.244 4.244 3.990 0.254 RESID 129 (R): C 177.870 177.870 177.413 0.457 RESID 129 (R): CA 57.520 57.520 58.341 -0.821 RESID 129 (R): CB 29.070 29.070 29.096 -0.026 RESID 129 (R): H 8.187 8.187 8.271 -0.084 RESID 130 (M): N 115.476 115.476 117.535 -2.059 RESID 130 (M): HA 4.076 4.076 4.009 0.067 RESID 130 (M): C 174.890 174.890 176.026 -1.136 RESID 130 (M): CA 55.880 55.880 57.064 -1.184 RESID 130 (M): CB 31.830 31.830 32.106 -0.276 RESID 130 (M): H 7.441 7.441 7.315 0.126 RESID 131 (Y): N 118.377 118.377 117.193 1.184 RESID 131 (Y): HA 4.818 4.818 4.690 0.128 RESID 131 (Y): C 174.610 174.610 175.174 -0.564 RESID 131 (Y): CA 56.410 56.410 56.651 -0.241 RESID 131 (Y): CB 41.180 41.180 37.916 3.264 RESID 131 (Y): H 7.458 7.458 7.273 0.185 RESID 132 (K): N 115.547 115.547 122.379 -6.832 RESID 132 (K): HA 4.331 4.331 4.592 -0.261 RESID 132 (K): C 174.910 174.910 175.804 -0.894 RESID 132 (K): CA 54.940 54.940 57.554 -2.614 RESID 132 (K): CB 33.960 33.960 33.363 0.597 RESID 132 (K): H 8.515 8.515 8.768 -0.253 RESID 133 (S): N 109.450 109.450 110.748 -1.298 RESID 133 (S): HA 3.386 3.386 3.573 -0.187 RESID 133 (S): C 173.020 173.020 174.151 -1.131 RESID 133 (S): CA 55.890 55.890 54.884 1.006 RESID 133 (S): CB 65.880 65.880 65.060 0.820 RESID 133 (S): H 6.309 6.309 7.336 -1.027 RESID 134 (Y): N 118.207 118.207 124.179 -5.972 RESID 134 (Y): HA 4.124 4.124 4.115 0.009 RESID 134 (Y): C 178.240 178.240 176.263 1.977 RESID 134 (Y): CA 62.280 62.280 60.067 2.213 RESID 134 (Y): CB 37.580 37.580 37.585 -0.005 RESID 134 (Y): H 8.096 8.096 8.403 -0.307 RESID 135 (D): HA 4.375 4.375 3.767 0.608 RESID 135 (D): C 178.480 178.480 177.906 0.574 RESID 135 (D): CA 57.490 57.490 57.479 0.011 RESID 135 (D): CB 40.200 40.200 39.399 0.801 RESID 136 (E): N 119.614 119.614 119.642 -0.028 RESID 136 (E): HA 3.995 3.995 3.967 0.028 RESID 136 (E): C 179.910 179.910 178.627 1.283 RESID 136 (E): CA 59.450 59.450 58.669 0.781 RESID 136 (E): CB 30.680 30.680 28.816 1.864 RESID 136 (E): H 7.486 7.486 8.399 -0.913 RESID 137 (L): N 120.713 120.713 122.821 -2.108 RESID 137 (L): HA 3.458 3.458 3.704 -0.246 RESID 137 (L): C 177.670 177.670 178.353 -0.683 RESID 137 (L): CA 57.720 57.720 58.405 -0.685 RESID 137 (L): CB 41.520 41.520 42.199 -0.679 RESID 137 (L): H 7.701 7.701 8.180 -0.479 RESID 138 (S): N 114.723 114.723 114.509 0.214 RESID 138 (S): HA 4.017 4.017 4.043 -0.026 RESID 138 (S): C 177.685 177.685 176.688 0.997 RESID 138 (S): CA 62.550 62.550 62.397 0.153 RESID 138 (S): H 8.792 8.792 8.513 0.279 RESID 139 (N): N 119.177 119.177 120.388 -1.211 RESID 139 (N): HA 4.378 4.378 4.471 -0.093 RESID 139 (N): C 177.141 177.141 177.325 -0.184 RESID 139 (N): CA 56.490 56.490 56.056 0.434 RESID 139 (N): CB 38.750 38.750 38.560 0.189 RESID 139 (N): H 7.670 7.670 7.816 -0.146 RESID 140 (A): N 122.872 122.872 123.176 -0.304 RESID 140 (A): HA 4.183 4.183 3.944 0.239 RESID 140 (A): C 181.080 181.080 179.851 1.229 RESID 140 (A): CA 55.290 55.290 55.032 0.258 RESID 140 (A): CB 18.420 18.420 17.777 0.643 RESID 140 (A): H 7.728 7.728 8.342 -0.614 RESID 141 (L): N 118.281 118.281 119.296 -1.015 RESID 141 (L): HA 4.135 4.135 4.046 0.089 RESID 141 (L): C 178.750 178.750 179.181 -0.431 RESID 141 (L): CA 57.920 57.920 58.182 -0.262 RESID 141 (L): CB 41.670 41.670 40.971 0.699 RESID 141 (L): H 8.666 8.666 8.524 0.142 RESID 142 (S): N 113.847 113.847 115.489 -1.642 RESID 142 (S): HA 3.812 3.812 4.103 -0.291 RESID 142 (S): C 176.751 176.751 176.556 0.195 RESID 142 (S): CA 61.100 61.100 62.228 -1.128 RESID 142 (S): CB 62.470 62.470 62.943 -0.473 RESID 142 (S): H 8.056 8.056 8.294 -0.238 RESID 143 (N): N 118.644 118.644 120.405 -1.761 RESID 143 (N): HA 4.575 4.575 4.681 -0.106 RESID 143 (N): C 177.294 177.294 178.016 -0.722 RESID 143 (N): CA 55.410 55.410 56.155 -0.745 RESID 143 (N): CB 39.080 39.080 38.959 0.121 RESID 143 (N): H 7.667 7.667 8.166 -0.499 RESID 144 (M): N 118.846 118.846 118.817 0.029 RESID 144 (M): HA 4.104 4.104 4.251 -0.147 RESID 144 (M): C 176.950 176.950 178.653 -1.703 RESID 144 (M): CA 58.520 58.520 59.270 -0.750 RESID 144 (M): CB 34.110 34.110 33.170 0.940 RESID 144 (M): H 7.990 7.990 8.695 -0.705 RESID 145 (F): N 117.300 117.300 118.388 -1.088 RESID 145 (F): HA 4.626 4.626 4.348 0.278 RESID 145 (F): CA 59.540 59.540 60.429 -0.889 RESID 145 (F): CB 39.550 39.550 38.282 1.268 RESID 145 (F): H 7.940 7.940 8.813 -0.873 RESID 147 (S): HA 4.307 4.307 4.260 0.047 RESID 147 (S): C 175.150 175.150 176.143 -0.993 RESID 147 (S): CA 60.140 60.140 60.504 -0.364 RESID 147 (S): CB 62.920 62.920 62.756 0.164 RESID 148 (F): N 120.870 120.870 122.051 -1.181 RESID 148 (F): HA 4.614 4.614 4.263 0.351 RESID 148 (F): C 176.465 176.465 176.748 -0.283 RESID 148 (F): CA 58.970 58.970 60.784 -1.814 RESID 148 (F): CB 39.460 39.460 39.010 0.450 RESID 148 (F): H 7.904 7.904 7.468 0.436 RESID 149 (T): N 112.117 112.117 112.017 0.100 RESID 149 (T): HA 4.567 4.567 3.766 0.801 RESID 149 (T): CA 62.610 62.610 63.865 -1.255 RESID 149 (T): CB 69.690 69.690 68.933 0.757 RESID 149 (T): H 7.948 7.948 7.722 0.226 RESID 150 (M): N 120.760 120.760 119.787 0.973 RESID 150 (M): C 176.360 176.360 175.574 0.786 RESID 150 (M): CA 56.440 56.440 54.241 2.199 RESID 150 (M): H 8.117 8.117 7.104 1.013 RESID 151 (G): C 173.990 173.990 173.120 0.870 RESID 151 (G): CA 45.410 45.410 44.425 0.985 RESID 152 (K): N 120.290 120.290 118.756 1.534 RESID 152 (K): HA 4.267 4.267 4.210 0.057 RESID 152 (K): C 176.328 176.328 176.210 0.118 RESID 152 (K): CA 56.170 56.170 57.189 -1.019 RESID 152 (K): CB 33.060 33.060 32.685 0.375 RESID 152 (K): H 8.022 8.022 8.333 -0.311 RESID 153 (H): N 120.620 120.620 113.564 7.056 RESID 153 (H): HA 4.457 4.457 4.579 -0.122 RESID 153 (H): C 176.610 176.610 174.691 1.919 RESID 153 (H): CA 55.940 55.940 54.754 1.186 RESID 153 (H): CB 32.920 32.920 31.252 1.669 RESID 153 (H): H 8.339 8.339 7.389 0.950 RESID 154 (G): N 109.040 109.040 107.476 1.564 RESID 154 (G): C 174.030 174.030 173.705 0.325 RESID 154 (G): CA 45.500 45.500 45.159 0.341 RESID 154 (G): H 8.131 8.131 8.516 -0.385 RESID 155 (G): C 174.370 174.370 174.773 -0.403 RESID 155 (G): CA 45.438 45.438 44.795 0.643 RESID 156 (E): N 120.753 120.753 119.259 1.494 RESID 156 (E): HA 4.263 4.263 4.000 0.263 RESID 156 (E): C 176.850 176.850 176.035 0.815 RESID 156 (E): CA 57.000 57.000 58.008 -1.008 RESID 156 (E): CB 30.150 30.150 29.020 1.130 RESID 156 (E): H 8.435 8.435 8.740 -0.305 RESID 157 (E): N 121.287 121.287 118.384 2.903 RESID 157 (E): HA 4.195 4.195 4.224 -0.029 RESID 157 (E): C 177.050 177.050 176.757 0.293 RESID 157 (E): CA 57.260 57.260 56.195 1.065 RESID 157 (E): CB 29.960 29.960 28.860 1.100 RESID 157 (E): H 8.612 8.612 7.887 0.725 RESID 158 (G): N 109.340 109.340 105.179 4.161 RESID 158 (G): C 174.230 174.230 175.171 -0.941 RESID 158 (G): CA 45.410 45.410 45.664 -0.254 RESID 158 (G): H 8.358 8.358 8.205 0.153 RESID 159 (M): N 119.686 119.686 120.180 -0.494 RESID 159 (M): HA 4.495 4.495 4.181 0.314 RESID 159 (M): C 176.290 176.290 178.168 -1.878 RESID 159 (M): CA 55.630 55.630 59.170 -3.540 RESID 159 (M): CB 32.930 32.930 32.279 0.651 RESID 159 (M): H 8.075 8.075 8.138 -0.063 RESID 160 (I): N 121.601 121.601 113.096 8.505 RESID 160 (I): HA 4.056 4.056 4.197 -0.141 RESID 160 (I): C 175.770 175.770 176.248 -0.478 RESID 160 (I): CA 61.500 61.500 63.121 -1.621 RESID 160 (I): CB 38.760 38.760 38.502 0.258 RESID 160 (I): H 8.103 8.103 7.257 0.846 RESID 161 (D): N 123.441 123.441 118.146 5.295 RESID 161 (D): HA 4.601 4.601 4.862 -0.261 RESID 161 (D): C 176.330 176.330 177.292 -0.962 RESID 161 (D): CA 54.270 54.270 54.362 -0.092 RESID 161 (D): CB 41.020 41.020 42.406 -1.386 RESID 161 (D): H 8.308 8.308 7.805 0.503 RESID 162 (F): N 120.739 120.739 122.326 -1.587 RESID 162 (F): HA 4.477 4.477 4.797 -0.320 RESID 162 (F): C 176.250 176.250 175.823 0.427 RESID 162 (F): CA 58.840 58.840 60.476 -1.636 RESID 162 (F): CB 39.180 39.180 40.508 -1.328 RESID 162 (F): H 8.120 8.120 8.757 -0.637 RESID 163 (M): N 119.679 119.679 116.779 2.900 RESID 163 (M): HA 4.318 4.318 4.047 0.271 RESID 163 (M): C 176.360 176.360 177.556 -1.196 RESID 163 (M): CA 56.250 56.250 58.407 -2.156 RESID 163 (M): CB 32.050 32.050 32.487 -0.437 RESID 163 (M): H 8.238 8.238 7.705 0.533 RESID 164 (N): N 118.520 118.520 117.579 0.941 RESID 164 (N): HA 4.600 4.600 4.534 0.066 RESID 164 (N): C 175.490 175.490 177.093 -1.603 RESID 164 (N): CA 53.950 53.950 55.998 -2.048 RESID 164 (N): CB 38.830 38.830 38.361 0.469 RESID 164 (N): H 8.106 8.106 8.566 -0.460 RESID 165 (E): N 120.721 120.721 119.156 1.565 RESID 165 (E): HA 4.171 4.171 4.169 0.002 RESID 165 (E): C 176.863 176.863 178.556 -1.693 RESID 165 (E): CA 57.540 57.540 58.573 -1.033 RESID 165 (E): CB 30.010 30.010 29.323 0.687 RESID 165 (E): H 8.363 8.363 7.720 0.643 RESID 166 (R): N 120.810 120.810 119.828 0.982 RESID 166 (R): HA 4.216 4.216 4.158 0.058 RESID 166 (R): C 176.650 176.650 178.057 -1.407 RESID 166 (R): CA 56.920 56.920 57.606 -0.687 RESID 166 (R): CB 30.240 30.240 30.035 0.205 RESID 166 (R): H 8.204 8.204 7.501 0.703 RESID 167 (K): N 121.032 121.032 121.177 -0.145 RESID 167 (K): HA 4.247 4.247 4.008 0.239 RESID 167 (K): C 176.970 176.970 178.119 -1.149 RESID 167 (K): CA 56.910 56.910 59.280 -2.370 RESID 167 (K): CB 32.710 32.710 31.832 0.878 RESID 167 (K): H 8.165 8.165 7.614 0.551 RESID 168 (L): N 121.735 121.735 120.916 0.819 RESID 168 (L): HA 4.242 4.242 4.075 0.167 RESID 168 (L): C 177.810 177.810 178.137 -0.327 RESID 168 (L): CA 56.230 56.230 57.733 -1.503 RESID 168 (L): CB 41.920 41.920 41.866 0.054 RESID 168 (L): H 8.134 8.134 7.463 0.671 RESID 169 (M): N 118.827 118.827 117.093 1.734 RESID 169 (M): HA 4.370 4.370 4.007 0.363 RESID 169 (M): C 176.250 176.250 178.648 -2.398 RESID 169 (M): CA 56.220 56.220 59.252 -3.032 RESID 169 (M): CB 32.680 32.680 32.080 0.601 RESID 169 (M): H 8.166 8.166 8.139 0.027 RESID 170 (D): N 120.092 120.092 120.891 -0.799 RESID 170 (D): HA 4.560 4.560 4.441 0.119 RESID 170 (D): C 176.460 176.460 178.715 -2.255 RESID 170 (D): CA 55.080 55.080 57.516 -2.436 RESID 170 (D): CB 40.960 40.960 40.962 -0.002 RESID 170 (D): H 8.103 8.103 8.017 0.086 RESID 171 (L): N 121.430 121.430 120.500 0.930 RESID 171 (L): HA 4.276 4.276 4.088 0.188 RESID 171 (L): C 177.690 177.690 179.005 -1.315 RESID 171 (L): CA 55.750 55.750 58.271 -2.521 RESID 171 (L): CB 42.300 42.300 42.605 -0.305 RESID 171 (L): H 7.978 7.978 7.973 0.005 RESID 172 (V): N 119.177 119.177 114.825 4.352 RESID 172 (V): HA 3.951 3.951 3.675 0.276 RESID 172 (V): C 176.170 176.170 178.357 -2.187 RESID 172 (V): CA 63.200 63.200 66.393 -3.193 RESID 172 (V): CB 32.450 32.450 31.473 0.977 RESID 172 (V): H 7.961 7.961 8.070 -0.109 RESID 173 (N): N 120.385 120.385 118.154 2.231 RESID 173 (N): HA 4.636 4.636 4.536 0.100 RESID 173 (N): C 175.410 175.410 176.703 -1.293 RESID 173 (N): CA 53.490 53.490 55.492 -2.002 RESID 173 (N): CB 38.900 38.900 38.808 0.092 RESID 173 (N): H 8.314 8.314 8.413 -0.099 RESID 174 (S): N 115.710 115.710 115.601 0.109 RESID 174 (S): HA 4.325 4.325 4.691 -0.366 RESID 174 (S): C 174.030 174.030 174.244 -0.214 RESID 174 (S): CA 58.800 58.800 56.673 2.127 RESID 174 (S): CB 63.730 63.730 62.598 1.132 RESID 174 (S): H 8.095 8.095 8.476 -0.381 RESID 175 (W): N 122.048 122.048 124.205 -2.157 RESID 175 (W): HA 4.790 4.790 4.644 0.146 RESID 175 (W): C 175.660 175.660 176.057 -0.397 RESID 175 (W): CA 57.240 57.240 58.929 -1.690 RESID 175 (W): CB 29.440 29.440 29.023 0.417 RESID 175 (W): H 7.990 7.990 7.660 0.330 RESID 176 (D): N 122.594 122.594 119.444 3.150 RESID 176 (D): HA 4.620 4.620 4.380 0.240 RESID 176 (D): C 175.110 175.110 176.200 -1.090 RESID 176 (D): CA 54.080 54.080 55.482 -1.402 RESID 176 (D): CB 40.600 40.600 41.175 -0.575 RESID 176 (D): H 8.115 8.115 7.954 0.161 RESID 177 (Y): N 117.300 117.300 118.313 -1.013 RESID 177 (Y): HA 4.815 4.815 4.309 0.506 RESID 177 (Y): C 174.950 174.950 174.926 0.024 RESID 177 (Y): CA 57.240 57.240 59.088 -1.848 RESID 177 (Y): CB 41.000 41.000 38.900 2.100 RESID 177 (Y): H 7.045 7.045 7.843 -0.798 RESID 178 (V): N 120.189 120.189 117.294 2.895 RESID 178 (V): HA 4.660 4.660 4.419 0.241 RESID 178 (V): C 174.880 174.880 173.671 1.209 RESID 178 (V): CA 58.720 58.720 57.690 1.030 RESID 178 (V): CB 35.020 35.020 33.748 1.272 RESID 178 (V): H 9.283 9.283 7.825 1.458 RESID 179 (P): HA 5.216 5.216 4.420 0.796 RESID 179 (P): C 175.260 175.260 175.447 -0.187 RESID 179 (P): CA 62.400 62.400 63.736 -1.336 RESID 179 (P): CB 31.300 31.300 31.767 -0.467 RESID 180 (S): N 121.727 121.727 116.037 5.690 RESID 180 (S): HA 5.673 5.673 4.752 0.921 RESID 180 (S): C 172.380 172.380 173.033 -0.653 RESID 180 (S): CA 57.200 57.200 57.418 -0.218 RESID 180 (S): CB 67.500 67.500 66.432 1.068 RESID 180 (S): H 9.473 9.473 8.108 1.365 RESID 181 (Y): N 120.791 120.791 120.734 0.057 RESID 181 (Y): HA 5.823 5.823 5.090 0.733 RESID 181 (Y): C 170.720 170.720 174.783 -4.063 RESID 181 (Y): CA 55.720 55.720 55.470 0.250 RESID 181 (Y): CB 42.660 42.660 41.557 1.103 RESID 181 (Y): H 10.038 10.038 8.795 1.243 RESID 182 (E): N 123.435 123.435 120.576 2.859 RESID 182 (E): HA 3.771 3.771 5.104 -1.333 RESID 182 (E): C 176.220 176.220 176.348 -0.128 RESID 182 (E): CA 52.820 52.820 53.843 -1.022 RESID 182 (E): CB 31.480 31.480 33.173 -1.693 RESID 182 (E): H 7.688 7.688 8.819 -1.131 RESID 183 (N): N 125.467 125.467 123.865 1.602 RESID 183 (N): HA 5.245 5.245 4.811 0.434 RESID 183 (N): C 177.730 177.730 176.145 1.585 RESID 183 (N): CA 50.570 50.570 52.121 -1.551 RESID 183 (N): CB 39.530 39.530 40.082 -0.552 RESID 183 (N): H 8.344 8.344 8.049 0.295 RESID 184 (K): N 117.274 117.274 117.174 0.100 RESID 184 (K): HA 3.884 3.884 3.909 -0.025 RESID 184 (K): C 176.600 176.600 176.844 -0.244 RESID 184 (K): CA 58.990 58.990 58.823 0.167 RESID 184 (K): CB 32.080 32.080 32.104 -0.024 RESID 184 (K): H 8.111 8.111 8.321 -0.210 RESID 185 (D): N 117.703 117.703 117.749 -0.046 RESID 185 (D): HA 4.665 4.665 4.427 0.238 RESID 185 (D): C 176.030 176.030 176.645 -0.615 RESID 185 (D): CA 54.650 54.650 54.201 0.449 RESID 185 (D): CB 41.540 41.540 41.157 0.383 RESID 185 (D): H 7.415 7.415 7.812 -0.397 RESID 186 (G): N 107.505 107.505 107.668 -0.163 RESID 186 (G): C 173.700 173.700 173.423 0.277 RESID 186 (G): CA 45.170 45.170 44.695 0.475 RESID 186 (G): H 8.061 8.061 8.755 -0.694 RESID 187 (N): N 118.100 118.100 117.651 0.449 RESID 187 (N): HA 4.937 4.937 4.669 0.268 RESID 187 (N): C 173.730 173.730 174.734 -1.004 RESID 187 (N): CA 52.180 52.180 51.820 0.360 RESID 187 (N): CB 40.390 40.390 39.612 0.778 RESID 187 (N): H 7.548 7.548 8.816 -1.268 RESID 188 (W): N 121.730 121.730 122.127 -0.397 RESID 188 (W): HA 5.152 5.152 4.938 0.214 RESID 188 (W): C 176.260 176.260 176.275 -0.015 RESID 188 (W): CA 56.840 56.840 56.728 0.112 RESID 188 (W): CB 29.820 29.820 30.743 -0.923 RESID 188 (W): H 8.536 8.536 8.244 0.292 RESID 189 (M): N 122.532 122.532 122.571 -0.039 RESID 189 (M): HA 4.760 4.760 4.790 -0.030 RESID 189 (M): C 175.420 175.420 174.500 0.920 RESID 189 (M): CA 53.290 53.290 53.462 -0.172 RESID 189 (M): CB 35.040 35.040 36.619 -1.579 RESID 189 (M): H 9.013 9.013 8.886 0.127 RESID 190 (L): N 121.676 121.676 123.670 -1.994 RESID 190 (L): HA 4.631 4.631 4.371 0.260 RESID 190 (L): C 177.510 177.510 176.725 0.785 RESID 190 (L): CA 55.210 55.210 54.499 0.711 RESID 190 (L): CB 41.670 41.670 41.991 -0.321 RESID 190 (L): H 8.566 8.566 9.073 -0.507 RESID 191 (V): N 121.066 121.066 124.902 -3.836 RESID 191 (V): HA 3.686 3.686 3.198 0.488 RESID 191 (V): C 176.318 176.318 176.737 -0.419 RESID 191 (V): CA 64.830 64.830 64.573 0.257 RESID 191 (V): CB 32.090 32.090 31.959 0.131 RESID 191 (V): H 7.817 7.817 7.753 0.064 RESID 192 (G): N 114.920 114.920 115.325 -0.405 RESID 192 (G): C 174.350 174.350 174.741 -0.391 RESID 192 (G): CA 43.470 43.470 45.438 -1.968 RESID 192 (G): H 8.748 8.748 8.664 0.084 RESID 193 (D): N 121.601 121.601 121.422 0.179 RESID 193 (D): HA 4.329 4.329 4.462 -0.133 RESID 193 (D): C 175.690 175.690 177.012 -1.322 RESID 193 (D): CA 56.310 56.310 56.116 0.194 RESID 193 (D): CB 40.610 40.610 41.166 -0.556 RESID 193 (D): H 8.367 8.367 8.224 0.143 RESID 194 (V): N 112.065 112.065 115.484 -3.419 RESID 194 (V): HA 5.003 5.003 4.553 0.450 RESID 194 (V): C 174.080 174.080 173.761 0.319 RESID 194 (V): CA 58.350 58.350 59.130 -0.780 RESID 194 (V): CB 32.930 32.930 32.026 0.904 RESID 194 (V): H 7.377 7.377 7.424 -0.047 RESID 195 (P): HA 4.711 4.711 4.425 0.286 RESID 195 (P): C 176.920 176.920 177.708 -0.788 RESID 195 (P): CA 63.660 63.660 62.937 0.723 RESID 195 (P): CB 33.210 33.210 32.608 0.602 RESID 196 (W): N 124.195 124.195 122.469 1.726 RESID 196 (W): HA 4.199 4.199 4.745 -0.546 RESID 196 (W): C 172.670 172.670 175.512 -2.842 RESID 196 (W): CA 61.970 61.970 60.605 1.365 RESID 196 (W): CB 26.790 26.790 28.007 -1.217 RESID 196 (W): H 9.414 9.414 8.654 0.760 RESID 197 (P): HA 4.011 4.011 3.848 0.163 RESID 197 (P): C 179.220 179.220 178.455 0.765 RESID 197 (P): CA 66.040 66.040 65.432 0.608 RESID 197 (P): CB 30.620 30.620 30.910 -0.290 RESID 198 (M): N 114.813 114.813 116.015 -1.202 RESID 198 (M): HA 4.240 4.240 4.211 0.029 RESID 198 (M): C 178.600 178.600 178.115 0.485 RESID 198 (M): CA 57.610 57.610 57.757 -0.147 RESID 198 (M): CB 32.580 32.580 31.538 1.042 RESID 198 (M): H 6.956 6.956 8.077 -1.121 RESID 199 (F): N 124.744 124.744 121.760 2.984 RESID 199 (F): HA 3.752 3.752 4.375 -0.623 RESID 199 (F): C 176.220 176.220 177.986 -1.766 RESID 199 (F): CA 60.440 60.440 60.743 -0.303 RESID 199 (F): CB 39.420 39.420 39.273 0.147 RESID 199 (F): H 7.852 7.852 7.675 0.177 RESID 200 (V): N 117.581 117.581 116.854 0.727 RESID 200 (V): HA 2.725 2.725 3.055 -0.330 RESID 200 (V): C 176.940 176.940 176.089 0.851 RESID 200 (V): CA 66.010 66.010 64.527 1.483 RESID 200 (V): CB 31.020 31.020 30.836 0.184 RESID 200 (V): H 7.538 7.538 7.920 -0.383 RESID 201 (D): N 114.814 114.814 116.949 -2.135 RESID 201 (D): HA 4.419 4.419 4.454 -0.035 RESID 201 (D): C 177.150 177.150 177.509 -0.359 RESID 201 (D): CA 56.140 56.140 55.816 0.324 RESID 201 (D): CB 42.100 42.100 41.838 0.262 RESID 201 (D): H 6.829 6.829 7.480 -0.651 RESID 202 (T): N 107.956 107.956 111.621 -3.665 RESID 202 (T): HA 4.409 4.409 4.195 0.214 RESID 202 (T): C 173.950 173.950 175.360 -1.410 RESID 202 (T): CA 61.910 61.910 62.014 -0.104 RESID 202 (T): CB 71.870 71.870 68.994 2.876 RESID 202 (T): H 7.317 7.317 7.959 -0.642 RESID 203 (C): N 122.140 122.140 123.211 -1.071 RESID 203 (C): HA 4.061 4.061 3.540 0.521 RESID 203 (C): C 174.570 174.570 174.055 0.515 RESID 203 (C): CA 60.400 60.400 60.944 -0.544 RESID 203 (C): CB 26.460 26.460 27.356 -0.896 RESID 203 (C): H 7.741 7.741 7.756 -0.015 RESID 204 (K): N 127.007 127.007 124.224 2.783 RESID 204 (K): HA 4.529 4.529 4.408 0.121 RESID 204 (K): C 174.500 174.500 175.902 -1.402 RESID 204 (K): CA 56.450 56.450 56.674 -0.224 RESID 204 (K): CB 34.080 34.080 34.574 -0.494 RESID 204 (K): H 9.397 9.397 8.308 1.089 RESID 205 (R): N 116.293 116.293 119.717 -3.424 RESID 205 (R): HA 4.742 4.742 4.646 0.096 RESID 205 (R): C 173.430 173.430 173.550 -0.120 RESID 205 (R): CA 56.330 56.330 55.274 1.056 RESID 205 (R): CB 33.650 33.650 33.393 0.257 RESID 205 (R): H 7.618 7.618 7.519 0.099 RESID 206 (L): N 121.938 121.938 126.960 -5.022 RESID 206 (L): HA 5.587 5.587 4.977 0.610 RESID 206 (L): C 175.560 175.560 174.012 1.548 RESID 206 (L): CA 54.590 54.590 54.381 0.209 RESID 206 (L): CB 48.280 48.280 45.651 2.629 RESID 206 (L): H 8.970 8.970 8.789 0.181 RESID 207 (R): N 123.937 123.937 123.755 0.182 RESID 207 (R): HA 5.171 5.171 5.355 -0.184 RESID 207 (R): C 174.620 174.620 174.201 0.419 RESID 207 (R): CA 54.770 54.770 54.347 0.423 RESID 207 (R): CB 35.230 35.230 34.047 1.183 RESID 207 (R): H 9.493 9.493 8.377 1.116 RESID 208 (L): N 128.458 128.458 122.160 6.298 RESID 208 (L): HA 4.717 4.717 4.779 -0.062 RESID 208 (L): C 174.230 174.230 176.076 -1.846 RESID 208 (L): CA 54.370 54.370 53.711 0.659 RESID 208 (L): CB 41.210 41.210 43.978 -2.768 RESID 208 (L): H 9.097 9.097 7.994 1.103 RESID 209 (M): N 123.141 123.141 121.758 1.383 RESID 209 (M): HA 4.632 4.632 4.498 0.134 RESID 209 (M): C 175.320 175.320 175.313 0.007 RESID 209 (M): CA 54.090 54.090 55.857 -1.767 RESID 209 (M): CB 35.800 35.800 32.273 3.527 RESID 209 (M): H 8.396 8.396 8.542 -0.146 RESID 210 (K): N 123.892 123.892 123.674 0.218 RESID 210 (K): HA 3.922 3.922 4.633 -0.711 RESID 210 (K): C 177.680 177.680 177.001 0.679 RESID 210 (K): CA 56.710 56.710 55.263 1.448 RESID 210 (K): CB 32.750 32.750 35.395 -2.645 RESID 210 (K): H 9.029 9.029 8.534 0.495 RESID 211 (G): N 112.179 112.179 112.011 0.168 RESID 211 (G): C 174.650 174.650 175.024 -0.374 RESID 211 (G): CA 46.450 46.450 46.170 0.280 RESID 211 (G): H 8.277 8.277 8.583 -0.306 RESID 212 (S): N 114.048 114.048 116.362 -2.314 RESID 212 (S): HA 4.259 4.259 4.378 -0.119 RESID 212 (S): C 174.810 174.810 176.096 -1.286 RESID 212 (S): CA 58.990 58.990 59.533 -0.543 RESID 212 (S): CB 63.390 63.390 63.099 0.291 RESID 212 (S): H 8.160 8.160 8.015 0.145 RESID 213 (D): N 121.457 121.457 121.935 -0.478 RESID 213 (D): HA 4.593 4.593 4.366 0.227 RESID 213 (D): C 176.150 176.150 176.593 -0.443 RESID 213 (D): CA 54.750 54.750 56.388 -1.638 RESID 213 (D): CB 41.230 41.230 39.566 1.663 RESID 213 (D): H 7.979 7.979 7.890 0.089 RESID 214 (A): N 123.338 123.338 120.296 3.042 RESID 214 (A): HA 4.261 4.261 4.326 -0.065 RESID 214 (A): C 177.420 177.420 178.027 -0.607 RESID 214 (A): CA 52.630 52.630 53.321 -0.691 RESID 214 (A): CB 19.210 19.210 19.545 -0.335 RESID 214 (A): H 7.904 7.904 7.496 0.408 RESID 215 (I): N 118.593 118.593 117.645 0.948 RESID 215 (I): HA 4.057 4.057 4.215 -0.158 RESID 215 (I): C 176.550 176.550 177.581 -1.031 RESID 215 (I): CA 61.650 61.650 62.425 -0.775 RESID 215 (I): CB 38.510 38.510 38.830 -0.320 RESID 215 (I): H 7.709 7.709 7.832 -0.123 RESID 216 (G): N 112.445 112.445 107.197 5.248 RESID 216 (G): C 173.280 173.280 174.781 -1.501 RESID 216 (G): CA 45.330 45.330 46.351 -1.021 RESID 216 (G): H 8.297 8.297 8.191 0.106 N HA C CA CB H RESID 108 (E): 5.381 0.324 0.722 -0.550 1.331 -0.061 RESID 109 (A): 6.370 0.068 1.314 0.052 0.114 0.272 RESID 110 (A): 0.490 -0.173 2.145 0.601 -0.544 0.698 RESID 111 (A): 0.709 0.185 1.451 0.275 -2.238 0.955 RESID 112 (F): -2.555 -0.129 2.869 1.045 -2.043 -0.433 RESID 113 (V): -4.047 -0.248 -0.588 -0.349 0.617 0.564 RESID 114 (K): -4.186 0.381 0.567 -0.334 0.593 0.420 RESID 115 (V): -1.259 -0.102 -0.394 -0.261 -0.616 0.924 RESID 116 (S): -3.727 -0.229 -1.075 -0.071 0.733 0.026 RESID 117 (M): -2.617 -0.008 0.092 -0.413 0.204 0.591 RESID 118 (D): 1.064 -0.276 -0.924 0.804 -2.035 0.453 RESID 119 (G): ----- ----- -0.459 0.306 ----- ----- RESID 120 (A): -3.852 0.100 1.858 -1.856 0.651 -0.013 RESID 121 (P): ----- 0.078 ----- -0.832 2.304 ----- RESID 122 (Y): ----- 0.168 0.817 -1.951 -2.271 ----- RESID 123 (L): -2.530 0.189 ----- -0.003 -0.172 0.921 RESID 124 (R): -4.149 ----- 0.640 -1.426 -0.953 0.431 RESID 125 (K): -5.871 0.201 -1.373 -0.408 1.652 -0.022 RESID 126 (I): 2.754 0.038 -1.150 0.732 0.443 0.560 RESID 127 (D): 3.181 -0.428 1.042 -1.364 -1.572 -0.191 RESID 128 (L): -0.244 -0.162 0.275 1.139 0.612 0.169 RESID 129 (R): -4.990 0.254 0.457 -0.821 -0.026 -0.084 RESID 130 (M): -2.059 0.067 -1.136 -1.184 -0.276 0.126 RESID 131 (Y): 1.184 0.128 -0.564 -0.241 3.264 0.185 RESID 132 (K): -6.832 -0.261 -0.894 -2.614 0.597 -0.253 RESID 133 (S): -1.298 -0.187 -1.131 1.006 0.820 -1.027 RESID 134 (Y): -5.972 0.009 1.977 2.213 -0.005 -0.307 RESID 135 (D): ----- 0.608 0.574 0.011 0.801 ----- RESID 136 (E): -0.028 0.028 1.283 0.781 1.864 -0.913 RESID 137 (L): -2.108 -0.246 -0.683 -0.685 -0.679 -0.479 RESID 138 (S): 0.214 -0.026 0.997 0.153 ----- 0.279 RESID 139 (N): -1.211 -0.093 -0.184 0.434 0.189 -0.146 RESID 140 (A): -0.304 0.239 1.229 0.258 0.643 -0.614 RESID 141 (L): -1.015 0.089 -0.431 -0.262 0.699 0.142 RESID 142 (S): -1.642 -0.291 0.195 -1.128 -0.473 -0.238 RESID 143 (N): -1.761 -0.106 -0.722 -0.745 0.121 -0.499 RESID 144 (M): 0.029 -0.147 -1.703 -0.750 0.940 -0.705 RESID 145 (F): -1.088 0.278 ----- -0.889 1.268 -0.873 RESID 147 (S): ----- 0.047 -0.993 -0.364 0.164 ----- RESID 148 (F): -1.181 0.351 -0.283 -1.814 0.450 0.436 RESID 149 (T): 0.100 0.801 ----- -1.255 0.757 0.226 RESID 150 (M): 0.973 ----- 0.786 2.199 ----- 1.013 RESID 151 (G): ----- ----- 0.870 0.985 ----- ----- RESID 152 (K): 1.534 0.057 0.118 -1.019 0.375 -0.311 RESID 153 (H): 7.056 -0.122 1.919 1.186 1.669 0.950 RESID 154 (G): 1.564 ----- 0.325 0.341 ----- -0.385 RESID 155 (G): ----- ----- -0.403 0.643 ----- ----- RESID 156 (E): 1.494 0.263 0.815 -1.008 1.130 -0.305 RESID 157 (E): 2.903 -0.029 0.293 1.065 1.100 0.725 RESID 158 (G): 4.161 ----- -0.941 -0.254 ----- 0.153 RESID 159 (M): -0.494 0.314 -1.878 -3.540 0.651 -0.063 RESID 160 (I): 8.505 -0.141 -0.478 -1.621 0.258 0.846 RESID 161 (D): 5.295 -0.261 -0.962 -0.092 -1.386 0.503 RESID 162 (F): -1.587 -0.320 0.427 -1.636 -1.328 -0.637 RESID 163 (M): 2.900 0.271 -1.196 -2.156 -0.437 0.533 RESID 164 (N): 0.941 0.066 -1.603 -2.048 0.469 -0.460 RESID 165 (E): 1.565 0.002 -1.693 -1.033 0.687 0.643 RESID 166 (R): 0.982 0.058 -1.407 -0.687 0.205 0.703 RESID 167 (K): -0.145 0.239 -1.149 -2.370 0.878 0.551 RESID 168 (L): 0.819 0.167 -0.327 -1.503 0.054 0.671 RESID 169 (M): 1.734 0.363 -2.398 -3.032 0.601 0.027 RESID 170 (D): -0.799 0.119 -2.255 -2.436 -0.002 0.086 RESID 171 (L): 0.930 0.188 -1.315 -2.521 -0.305 0.005 RESID 172 (V): 4.352 0.276 -2.187 -3.193 0.977 -0.109 RESID 173 (N): 2.231 0.100 -1.293 -2.002 0.092 -0.099 RESID 174 (S): 0.109 -0.366 -0.214 2.127 1.132 -0.381 RESID 175 (W): -2.157 0.146 -0.397 -1.690 0.417 0.330 RESID 176 (D): 3.150 0.240 -1.090 -1.402 -0.575 0.161 RESID 177 (Y): -1.013 0.506 0.024 -1.848 2.100 -0.798 RESID 178 (V): 2.895 0.241 1.209 1.030 1.272 1.458 RESID 179 (P): ----- 0.796 -0.187 -1.336 -0.467 ----- RESID 180 (S): 5.690 0.921 -0.653 -0.218 1.068 1.365 RESID 181 (Y): 0.057 0.733 -4.063 0.250 1.103 1.243 RESID 182 (E): 2.859 -1.333 -0.128 -1.022 -1.693 -1.131 RESID 183 (N): 1.602 0.434 1.585 -1.551 -0.552 0.295 RESID 184 (K): 0.100 -0.025 -0.244 0.167 -0.024 -0.210 RESID 185 (D): -0.046 0.238 -0.615 0.449 0.383 -0.397 RESID 186 (G): -0.163 ----- 0.277 0.475 ----- -0.694 RESID 187 (N): 0.449 0.268 -1.004 0.360 0.778 -1.268 RESID 188 (W): -0.397 0.214 -0.015 0.112 -0.923 0.292 RESID 189 (M): -0.039 -0.030 0.920 -0.172 -1.579 0.127 RESID 190 (L): -1.994 0.260 0.785 0.711 -0.321 -0.507 RESID 191 (V): -3.836 0.488 -0.419 0.257 0.131 0.064 RESID 192 (G): -0.405 ----- -0.391 -1.968 ----- 0.084 RESID 193 (D): 0.179 -0.133 -1.322 0.194 -0.556 0.143 RESID 194 (V): -3.419 0.450 0.319 -0.780 0.904 -0.047 RESID 195 (P): ----- 0.286 -0.788 0.723 0.602 ----- RESID 196 (W): 1.726 -0.546 -2.842 1.365 -1.217 0.760 RESID 197 (P): ----- 0.163 0.765 0.608 -0.290 ----- RESID 198 (M): -1.202 0.029 0.485 -0.147 1.042 -1.121 RESID 199 (F): 2.984 -0.623 -1.766 -0.303 0.147 0.177 RESID 200 (V): 0.727 -0.330 0.851 1.483 0.184 -0.383 RESID 201 (D): -2.135 -0.035 -0.359 0.324 0.262 -0.651 RESID 202 (T): -3.665 0.214 -1.410 -0.104 2.876 -0.642 RESID 203 (C): -1.071 0.521 0.515 -0.544 -0.896 -0.015 RESID 204 (K): 2.783 0.121 -1.402 -0.224 -0.494 1.089 RESID 205 (R): -3.424 0.096 -0.120 1.056 0.257 0.099 RESID 206 (L): -5.022 0.610 1.548 0.209 2.629 0.181 RESID 207 (R): 0.182 -0.184 0.419 0.423 1.183 1.116 RESID 208 (L): 6.298 -0.062 -1.846 0.659 -2.768 1.103 RESID 209 (M): 1.383 0.134 0.007 -1.767 3.527 -0.146 RESID 210 (K): 0.218 -0.711 0.679 1.448 -2.645 0.495 RESID 211 (G): 0.168 ----- -0.374 0.280 ----- -0.306 RESID 212 (S): -2.314 -0.119 -1.286 -0.543 0.291 0.145 RESID 213 (D): -0.478 0.227 -0.443 -1.638 1.663 0.089 RESID 214 (A): 3.042 -0.065 -0.607 -0.691 -0.335 0.408 RESID 215 (I): 0.948 -0.158 -1.031 -0.775 -0.320 -0.123 RESID 216 (G): 5.248 ----- -1.501 -1.021 ----- 0.106 DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 98 Average Difference: -0.121 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 111 Average Difference: -0.075 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 105 Average Difference: 0.253 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 109 Average Difference: 0.400 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 98 Average Difference: -0.224 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 98 Average Difference: -0.093 +/- 0.581 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.098 0.296 RESID 107 (P): C 177.240 177.240 176.711 0.529 RESID 107 (P): CA 63.440 63.440 63.488 -0.048 RESID 107 (P): CB 32.080 32.080 31.746 0.334 RESID 108 (E): N 120.900 120.900 115.585 5.315 RESID 108 (E): HA 4.224 4.224 3.900 0.324 RESID 108 (E): C 176.160 176.160 175.175 0.985 RESID 108 (E): CA 56.640 56.640 56.648 -0.008 RESID 108 (E): CB 29.820 29.820 28.540 1.280 RESID 108 (E): H 8.619 8.619 8.568 0.051 RESID 109 (A): N 124.933 124.933 118.848 6.085 RESID 109 (A): HA 4.235 4.235 4.150 0.085 RESID 109 (A): C 177.000 177.000 175.467 1.533 RESID 109 (A): CA 52.330 52.330 52.304 0.026 RESID 109 (A): CB 19.410 19.410 19.647 -0.237 RESID 109 (A): H 8.177 8.177 7.950 0.227 RESID 110 (A): N 122.832 122.832 121.258 1.574 RESID 110 (A): HA 4.143 4.143 4.328 -0.185 RESID 110 (A): C 176.930 176.930 174.738 2.192 RESID 110 (A): CA 52.450 52.450 52.008 0.442 RESID 110 (A): CB 19.860 19.860 20.181 -0.321 RESID 110 (A): H 8.022 8.022 7.669 0.353 RESID 111 (A): N 126.532 126.532 125.592 0.940 RESID 111 (A): HA 4.499 4.499 4.334 0.165 RESID 111 (A): C 176.030 176.030 174.444 1.586 RESID 111 (A): CA 51.310 51.310 50.894 0.416 RESID 111 (A): CB 19.380 19.380 21.441 -2.061 RESID 111 (A): H 8.447 8.447 7.432 1.015 RESID 112 (F): N 117.718 117.718 119.317 -1.599 RESID 112 (F): HA 5.243 5.243 5.284 -0.041 RESID 112 (F): C 177.190 177.190 174.256 2.934 RESID 112 (F): CA 57.880 57.880 56.932 0.948 RESID 112 (F): CB 40.400 40.400 42.786 -2.386 RESID 112 (F): H 7.892 7.892 8.297 -0.405 RESID 113 (V): N 118.379 118.379 121.567 -3.188 RESID 113 (V): HA 4.572 4.572 4.851 -0.279 RESID 113 (V): C 174.840 174.840 175.268 -0.428 RESID 113 (V): CA 60.090 60.090 60.365 -0.275 RESID 113 (V): CB 35.480 35.480 35.007 0.473 RESID 113 (V): H 9.181 9.181 8.412 0.768 RESID 114 (K): N 122.749 122.749 127.009 -4.260 RESID 114 (K): HA 4.932 4.932 4.897 0.035 RESID 114 (K): C 175.590 175.590 175.300 0.290 RESID 114 (K): CA 56.230 56.230 55.581 0.649 RESID 114 (K): CB 34.390 34.390 33.527 0.863 RESID 114 (K): H 8.579 8.579 8.189 0.390 RESID 115 (V): N 121.189 121.189 125.708 -4.519 RESID 115 (V): HA 5.091 5.091 5.265 -0.174 RESID 115 (V): C 174.010 174.010 174.107 -0.097 RESID 115 (V): CA 60.360 60.360 59.809 0.551 RESID 115 (V): CB 34.430 34.430 33.424 1.006 RESID 115 (V): H 9.029 9.029 8.776 0.253 RESID 116 (S): N 120.227 120.227 123.102 -2.875 RESID 116 (S): HA 5.058 5.058 5.226 -0.168 RESID 116 (S): C 171.710 171.710 172.411 -0.701 RESID 116 (S): CA 56.050 56.050 55.671 0.379 RESID 116 (S): CB 66.730 66.730 65.801 0.929 RESID 116 (S): H 8.278 8.278 8.004 0.274 RESID 117 (M): N 122.634 122.634 123.961 -1.327 RESID 117 (M): HA 4.620 4.620 4.657 -0.037 RESID 117 (M): C 174.980 174.980 174.158 0.822 RESID 117 (M): CA 53.960 53.960 54.843 -0.883 RESID 117 (M): CB 35.600 35.600 36.045 -0.445 RESID 117 (M): H 9.327 9.327 8.562 0.765 RESID 118 (D): N 128.529 128.529 126.870 1.659 RESID 118 (D): HA 4.260 4.260 4.644 -0.384 RESID 118 (D): C 176.280 176.280 177.273 -0.993 RESID 118 (D): CA 56.300 56.300 55.747 0.553 RESID 118 (D): CB 40.030 40.030 41.418 -1.388 RESID 118 (D): H 8.371 8.371 7.980 0.391 RESID 119 (G): C 173.272 173.272 173.930 -0.658 RESID 119 (G): CA 45.300 45.300 45.105 0.195 RESID 120 (A): N 123.553 123.553 127.420 -3.867 RESID 120 (A): HA 4.665 4.665 4.515 0.150 RESID 120 (A): C 177.420 177.420 175.507 1.913 RESID 120 (A): CA 49.070 49.070 50.932 -1.862 RESID 120 (A): CB 19.880 19.880 19.186 0.694 RESID 120 (A): H 8.100 8.100 8.003 0.097 RESID 121 (P): HA 4.580 4.580 4.491 0.089 RESID 121 (P): CA 62.530 62.530 63.209 -0.679 RESID 121 (P): CB 34.650 34.650 32.292 2.358 RESID 122 (Y): HA 4.782 4.782 4.216 0.566 RESID 122 (Y): C 174.700 174.700 173.841 0.859 RESID 122 (Y): CA 56.140 56.140 57.617 -1.476 RESID 122 (Y): CB 39.520 39.520 41.577 -2.057 RESID 123 (L): N 123.240 123.240 125.637 -2.397 RESID 123 (L): HA 5.075 5.075 4.893 0.182 RESID 123 (L): CA 54.530 54.530 53.991 0.539 RESID 123 (L): CB 44.650 44.650 44.151 0.499 RESID 123 (L): H 8.654 8.654 7.500 1.154 RESID 124 (R): N 120.697 120.697 123.688 -2.991 RESID 124 (R): C 174.580 174.580 173.412 1.168 RESID 124 (R): CA 53.480 53.480 54.856 -1.377 RESID 124 (R): CB 33.770 33.770 34.607 -0.837 RESID 124 (R): H 8.628 8.628 8.042 0.586 RESID 125 (K): N 120.083 120.083 124.523 -4.440 RESID 125 (K): HA 5.386 5.386 5.593 -0.207 RESID 125 (K): C 175.079 175.079 176.286 -1.207 RESID 125 (K): CA 55.480 55.480 54.668 0.812 RESID 125 (K): CB 35.570 35.570 34.529 1.041 RESID 125 (K): H 8.444 8.444 8.402 0.042 RESID 126 (I): N 119.701 119.701 117.053 2.648 RESID 126 (I): HA 4.762 4.762 4.774 -0.012 RESID 126 (I): C 172.190 172.190 173.528 -1.338 RESID 126 (I): CA 59.740 59.740 58.980 0.760 RESID 126 (I): CB 42.850 42.850 42.496 0.353 RESID 126 (I): H 9.072 9.072 8.249 0.823 RESID 127 (D): N 124.216 124.216 121.502 2.714 RESID 127 (D): HA 4.691 4.691 5.005 -0.314 RESID 127 (D): C 177.490 177.490 176.181 1.309 RESID 127 (D): CA 51.650 51.650 52.518 -0.868 RESID 127 (D): CB 40.650 40.650 41.313 -0.663 RESID 127 (D): H 8.536 8.536 8.580 -0.044 RESID 128 (L): N 123.495 123.495 123.957 -0.462 RESID 128 (L): HA 4.251 4.251 4.359 -0.108 RESID 128 (L): C 178.320 178.320 178.083 0.237 RESID 128 (L): CA 57.640 57.640 57.056 0.584 RESID 128 (L): CB 42.650 42.650 42.513 0.137 RESID 128 (L): H 8.824 8.824 8.563 0.261 RESID 129 (R): N 113.196 113.196 118.218 -5.022 RESID 129 (R): HA 4.244 4.244 4.034 0.210 RESID 129 (R): C 177.870 177.870 177.376 0.494 RESID 129 (R): CA 57.520 57.520 58.560 -1.040 RESID 129 (R): CB 29.070 29.070 28.867 0.203 RESID 129 (R): H 8.187 8.187 8.173 0.014 RESID 130 (M): N 115.476 115.476 117.646 -2.170 RESID 130 (M): HA 4.076 4.076 3.995 0.081 RESID 130 (M): C 174.890 174.890 175.947 -1.057 RESID 130 (M): CA 55.880 55.880 57.376 -1.496 RESID 130 (M): CB 31.830 31.830 31.824 0.006 RESID 130 (M): H 7.441 7.441 7.361 0.080 RESID 131 (Y): N 118.377 118.377 116.991 1.386 RESID 131 (Y): HA 4.818 4.818 4.702 0.116 RESID 131 (Y): C 174.610 174.610 175.194 -0.584 RESID 131 (Y): CA 56.410 56.410 56.505 -0.095 RESID 131 (Y): CB 41.180 41.180 37.820 3.360 RESID 131 (Y): H 7.458 7.458 7.240 0.218 RESID 132 (K): N 115.547 115.547 122.307 -6.760 RESID 132 (K): HA 4.331 4.331 4.612 -0.281 RESID 132 (K): C 174.910 174.910 175.596 -0.686 RESID 132 (K): CA 54.940 54.940 57.505 -2.565 RESID 132 (K): CB 33.960 33.960 33.385 0.575 RESID 132 (K): H 8.515 8.515 8.696 -0.181 RESID 133 (S): N 109.450 109.450 111.121 -1.671 RESID 133 (S): HA 3.386 3.386 3.584 -0.198 RESID 133 (S): C 173.020 173.020 174.197 -1.177 RESID 133 (S): CA 55.890 55.890 55.237 0.653 RESID 133 (S): CB 65.880 65.880 64.788 1.092 RESID 133 (S): H 6.309 6.309 7.353 -1.044 RESID 134 (Y): N 118.207 118.207 124.088 -5.881 RESID 134 (Y): HA 4.124 4.124 4.108 0.016 RESID 134 (Y): C 178.240 178.240 176.196 2.044 RESID 134 (Y): CA 62.280 62.280 59.827 2.454 RESID 134 (Y): CB 37.580 37.580 37.495 0.085 RESID 134 (Y): H 8.096 8.096 8.359 -0.263 RESID 135 (D): HA 4.375 4.375 3.723 0.652 RESID 135 (D): C 178.480 178.480 177.849 0.631 RESID 135 (D): CA 57.490 57.490 57.434 0.056 RESID 135 (D): CB 40.200 40.200 39.392 0.808 RESID 136 (E): N 119.614 119.614 119.537 0.077 RESID 136 (E): HA 3.995 3.995 3.923 0.072 RESID 136 (E): C 179.910 179.910 178.570 1.340 RESID 136 (E): CA 59.450 59.450 58.624 0.826 RESID 136 (E): CB 30.680 30.680 28.774 1.906 RESID 136 (E): H 7.486 7.486 8.419 -0.933 RESID 137 (L): N 120.713 120.713 122.762 -2.049 RESID 137 (L): HA 3.458 3.458 3.757 -0.299 RESID 137 (L): C 177.670 177.670 178.348 -0.678 RESID 137 (L): CA 57.720 57.720 58.263 -0.543 RESID 137 (L): CB 41.520 41.520 42.136 -0.616 RESID 137 (L): H 7.701 7.701 7.959 -0.258 RESID 138 (S): N 114.723 114.723 114.259 0.464 RESID 138 (S): HA 4.017 4.017 3.903 0.114 RESID 138 (S): C 177.685 177.685 176.902 0.783 RESID 138 (S): CA 62.550 62.550 61.838 0.712 RESID 138 (S): H 8.792 8.792 8.296 0.496 RESID 139 (N): N 119.177 119.177 120.006 -0.829 RESID 139 (N): HA 4.378 4.378 4.358 0.020 RESID 139 (N): C 177.141 177.141 177.136 0.005 RESID 139 (N): CA 56.490 56.490 55.951 0.539 RESID 139 (N): CB 38.750 38.750 38.587 0.164 RESID 139 (N): H 7.670 7.670 7.712 -0.042 RESID 140 (A): N 122.872 122.872 123.195 -0.323 RESID 140 (A): HA 4.183 4.183 3.849 0.334 RESID 140 (A): C 181.080 181.080 179.634 1.446 RESID 140 (A): CA 55.290 55.290 54.945 0.345 RESID 140 (A): CB 18.420 18.420 17.647 0.773 RESID 140 (A): H 7.728 7.728 8.220 -0.492 RESID 141 (L): N 118.281 118.281 118.736 -0.455 RESID 141 (L): HA 4.135 4.135 3.723 0.412 RESID 141 (L): C 178.750 178.750 178.725 0.025 RESID 141 (L): CA 57.920 57.920 57.519 0.401 RESID 141 (L): CB 41.670 41.670 40.491 1.179 RESID 141 (L): H 8.666 8.666 8.431 0.235 RESID 142 (S): N 113.847 113.847 114.815 -0.968 RESID 142 (S): HA 3.812 3.812 3.951 -0.139 RESID 142 (S): C 176.751 176.751 177.224 -0.473 RESID 142 (S): CA 61.100 61.100 61.847 -0.747 RESID 142 (S): CB 62.470 62.470 62.613 -0.143 RESID 142 (S): H 8.056 8.056 8.047 0.009 RESID 143 (N): N 118.644 118.644 120.258 -1.614 RESID 143 (N): HA 4.575 4.575 4.633 -0.058 RESID 143 (N): C 177.294 177.294 177.961 -0.667 RESID 143 (N): CA 55.410 55.410 55.764 -0.354 RESID 143 (N): CB 39.080 39.080 38.606 0.474 RESID 143 (N): H 7.667 7.667 8.271 -0.604 RESID 144 (M): N 118.846 118.846 119.577 -0.731 RESID 144 (M): HA 4.104 4.104 4.301 -0.197 RESID 144 (M): C 176.950 176.950 179.004 -2.054 RESID 144 (M): CA 58.520 58.520 58.129 0.391 RESID 144 (M): CB 34.110 34.110 32.106 2.004 RESID 144 (M): H 7.990 7.990 8.510 -0.520 RESID 145 (F): N 117.300 117.300 118.831 -1.531 RESID 145 (F): HA 4.626 4.626 4.426 0.200 RESID 145 (F): CA 59.540 59.540 59.144 0.396 RESID 145 (F): CB 39.550 39.550 37.621 1.929 RESID 145 (F): H 7.940 7.940 9.066 -1.126 RESID 147 (S): HA 4.307 4.307 4.361 -0.054 RESID 147 (S): C 175.150 175.150 176.026 -0.876 RESID 147 (S): CA 60.140 60.140 61.463 -1.323 RESID 147 (S): CB 62.920 62.920 63.050 -0.130 RESID 148 (F): N 120.870 120.870 119.275 1.595 RESID 148 (F): HA 4.614 4.614 4.198 0.416 RESID 148 (F): C 176.465 176.465 176.827 -0.362 RESID 148 (F): CA 58.970 58.970 60.870 -1.900 RESID 148 (F): CB 39.460 39.460 39.252 0.208 RESID 148 (F): H 7.904 7.904 7.716 0.188 RESID 149 (T): N 112.117 112.117 112.009 0.108 RESID 149 (T): HA 4.567 4.567 4.098 0.469 RESID 149 (T): CA 62.610 62.610 63.122 -0.512 RESID 149 (T): CB 69.690 69.690 69.978 -0.288 RESID 149 (T): H 7.948 7.948 7.764 0.184 RESID 150 (M): N 120.760 120.760 122.054 -1.294 RESID 150 (M): C 176.360 176.360 174.319 2.041 RESID 150 (M): CA 56.440 56.440 54.414 2.026 RESID 150 (M): H 8.117 8.117 8.047 0.070 RESID 151 (G): C 173.990 173.990 173.623 0.367 RESID 151 (G): CA 45.410 45.410 45.083 0.327 RESID 152 (K): N 120.290 120.290 118.329 1.961 RESID 152 (K): HA 4.267 4.267 4.129 0.138 RESID 152 (K): C 176.328 176.328 176.716 -0.388 RESID 152 (K): CA 56.170 56.170 57.301 -1.131 RESID 152 (K): CB 33.060 33.060 32.871 0.189 RESID 152 (K): H 8.022 8.022 8.248 -0.226 RESID 153 (H): N 120.620 120.620 117.471 3.149 RESID 153 (H): HA 4.457 4.457 4.670 -0.213 RESID 153 (H): C 176.610 176.610 174.446 2.164 RESID 153 (H): CA 55.940 55.940 55.619 0.321 RESID 153 (H): CB 32.920 32.920 30.753 2.167 RESID 153 (H): H 8.339 8.339 7.928 0.411 RESID 154 (G): N 109.040 109.040 112.989 -3.949 RESID 154 (G): C 174.030 174.030 173.587 0.443 RESID 154 (G): CA 45.500 45.500 44.917 0.583 RESID 154 (G): H 8.131 8.131 7.816 0.315 RESID 155 (G): C 174.370 174.370 175.337 -0.967 RESID 155 (G): CA 45.438 45.438 44.936 0.502 RESID 156 (E): N 120.753 120.753 123.167 -2.414 RESID 156 (E): HA 4.263 4.263 3.994 0.269 RESID 156 (E): C 176.850 176.850 177.427 -0.577 RESID 156 (E): CA 57.000 57.000 58.466 -1.466 RESID 156 (E): CB 30.150 30.150 29.202 0.948 RESID 156 (E): H 8.435 8.435 8.559 -0.124 RESID 157 (E): N 121.287 121.287 117.764 3.523 RESID 157 (E): HA 4.195 4.195 4.140 0.055 RESID 157 (E): C 177.050 177.050 177.008 0.042 RESID 157 (E): CA 57.260 57.260 56.454 0.806 RESID 157 (E): CB 29.960 29.960 29.180 0.780 RESID 157 (E): H 8.612 8.612 8.099 0.513 RESID 158 (G): N 109.340 109.340 105.790 3.550 RESID 158 (G): C 174.230 174.230 175.460 -1.230 RESID 158 (G): CA 45.410 45.410 45.279 0.131 RESID 158 (G): H 8.358 8.358 8.153 0.205 RESID 159 (M): N 119.686 119.686 120.564 -0.878 RESID 159 (M): HA 4.495 4.495 4.238 0.257 RESID 159 (M): C 176.290 176.290 178.425 -2.135 RESID 159 (M): CA 55.630 55.630 59.059 -3.429 RESID 159 (M): CB 32.930 32.930 32.215 0.715 RESID 159 (M): H 8.075 8.075 7.839 0.236 RESID 160 (I): N 121.601 121.601 113.452 8.149 RESID 160 (I): HA 4.056 4.056 4.091 -0.035 RESID 160 (I): C 175.770 175.770 176.622 -0.852 RESID 160 (I): CA 61.500 61.500 63.811 -2.311 RESID 160 (I): CB 38.760 38.760 37.890 0.870 RESID 160 (I): H 8.103 8.103 7.466 0.637 RESID 161 (D): N 123.441 123.441 119.171 4.270 RESID 161 (D): HA 4.601 4.601 4.753 -0.152 RESID 161 (D): C 176.330 176.330 176.631 -0.301 RESID 161 (D): CA 54.270 54.270 55.030 -0.760 RESID 161 (D): CB 41.020 41.020 42.209 -1.189 RESID 161 (D): H 8.308 8.308 7.805 0.503 RESID 162 (F): N 120.739 120.739 119.917 0.822 RESID 162 (F): HA 4.477 4.477 4.646 -0.169 RESID 162 (F): C 176.250 176.250 175.433 0.817 RESID 162 (F): CA 58.840 58.840 59.990 -1.150 RESID 162 (F): CB 39.180 39.180 40.932 -1.752 RESID 162 (F): H 8.120 8.120 8.458 -0.338 RESID 163 (M): N 119.679 119.679 116.812 2.867 RESID 163 (M): HA 4.318 4.318 4.285 0.033 RESID 163 (M): C 176.360 176.360 177.776 -1.416 RESID 163 (M): CA 56.250 56.250 57.952 -1.702 RESID 163 (M): CB 32.050 32.050 33.356 -1.306 RESID 163 (M): H 8.238 8.238 7.777 0.461 RESID 164 (N): N 118.520 118.520 119.306 -0.786 RESID 164 (N): HA 4.600 4.600 4.419 0.181 RESID 164 (N): C 175.490 175.490 177.053 -1.563 RESID 164 (N): CA 53.950 53.950 56.744 -2.794 RESID 164 (N): CB 38.830 38.830 38.320 0.510 RESID 164 (N): H 8.106 8.106 8.015 0.091 RESID 165 (E): N 120.721 120.721 119.529 1.192 RESID 165 (E): HA 4.171 4.171 4.023 0.148 RESID 165 (E): C 176.863 176.863 178.989 -2.126 RESID 165 (E): CA 57.540 57.540 59.525 -1.985 RESID 165 (E): CB 30.010 30.010 29.242 0.767 RESID 165 (E): H 8.363 8.363 8.634 -0.271 RESID 166 (R): N 120.810 120.810 118.685 2.125 RESID 166 (R): HA 4.216 4.216 4.088 0.128 RESID 166 (R): C 176.650 176.650 178.220 -1.570 RESID 166 (R): CA 56.920 56.920 57.920 -1.000 RESID 166 (R): CB 30.240 30.240 29.730 0.510 RESID 166 (R): H 8.204 8.204 7.704 0.500 RESID 167 (K): N 121.032 121.032 121.554 -0.522 RESID 167 (K): HA 4.247 4.247 4.001 0.246 RESID 167 (K): C 176.970 176.970 178.681 -1.711 RESID 167 (K): CA 56.910 56.910 60.114 -3.204 RESID 167 (K): CB 32.710 32.710 32.058 0.652 RESID 167 (K): H 8.165 8.165 7.953 0.212 RESID 168 (L): N 121.735 121.735 119.097 2.638 RESID 168 (L): HA 4.242 4.242 3.998 0.244 RESID 168 (L): C 177.810 177.810 179.400 -1.590 RESID 168 (L): CA 56.230 56.230 57.801 -1.571 RESID 168 (L): CB 41.920 41.920 41.890 0.030 RESID 168 (L): H 8.134 8.134 7.518 0.616 RESID 169 (M): N 118.827 118.827 117.731 1.096 RESID 169 (M): HA 4.370 4.370 4.104 0.266 RESID 169 (M): C 176.250 176.250 178.852 -2.602 RESID 169 (M): CA 56.220 56.220 57.267 -1.047 RESID 169 (M): CB 32.680 32.680 31.270 1.410 RESID 169 (M): H 8.166 8.166 7.500 0.666 RESID 170 (D): N 120.092 120.092 120.839 -0.747 RESID 170 (D): HA 4.560 4.560 4.422 0.138 RESID 170 (D): C 176.460 176.460 179.178 -2.718 RESID 170 (D): CA 55.080 55.080 57.576 -2.496 RESID 170 (D): CB 40.960 40.960 40.977 -0.018 RESID 170 (D): H 8.103 8.103 8.718 -0.615 RESID 171 (L): N 121.430 121.430 120.407 1.023 RESID 171 (L): HA 4.276 4.276 4.107 0.169 RESID 171 (L): C 177.690 177.690 179.042 -1.352 RESID 171 (L): CA 55.750 55.750 58.276 -2.526 RESID 171 (L): CB 42.300 42.300 42.492 -0.193 RESID 171 (L): H 7.978 7.978 8.286 -0.308 RESID 172 (V): N 119.177 119.177 115.956 3.221 RESID 172 (V): HA 3.951 3.951 3.745 0.206 RESID 172 (V): C 176.170 176.170 178.455 -2.285 RESID 172 (V): CA 63.200 63.200 65.438 -2.238 RESID 172 (V): CB 32.450 32.450 30.985 1.466 RESID 172 (V): H 7.961 7.961 7.896 0.065 RESID 173 (N): N 120.385 120.385 117.711 2.674 RESID 173 (N): HA 4.636 4.636 4.510 0.126 RESID 173 (N): C 175.410 175.410 176.292 -0.882 RESID 173 (N): CA 53.490 53.490 55.601 -2.111 RESID 173 (N): CB 38.900 38.900 38.880 0.020 RESID 173 (N): H 8.314 8.314 8.648 -0.334 RESID 174 (S): N 115.710 115.710 115.785 -0.075 RESID 174 (S): HA 4.325 4.325 4.670 -0.345 RESID 174 (S): C 174.030 174.030 174.364 -0.334 RESID 174 (S): CA 58.800 58.800 56.618 2.182 RESID 174 (S): CB 63.730 63.730 62.432 1.298 RESID 174 (S): H 8.095 8.095 8.505 -0.410 RESID 175 (W): N 122.048 122.048 124.733 -2.685 RESID 175 (W): HA 4.790 4.790 4.668 0.122 RESID 175 (W): C 175.660 175.660 176.171 -0.511 RESID 175 (W): CA 57.240 57.240 59.044 -1.804 RESID 175 (W): CB 29.440 29.440 29.100 0.340 RESID 175 (W): H 7.990 7.990 7.745 0.245 RESID 176 (D): N 122.594 122.594 119.625 2.969 RESID 176 (D): HA 4.620 4.620 4.366 0.254 RESID 176 (D): C 175.110 175.110 176.311 -1.201 RESID 176 (D): CA 54.080 54.080 55.812 -1.732 RESID 176 (D): CB 40.600 40.600 41.070 -0.470 RESID 176 (D): H 8.115 8.115 8.026 0.089 RESID 177 (Y): N 117.300 117.300 118.205 -0.905 RESID 177 (Y): HA 4.815 4.815 4.351 0.464 RESID 177 (Y): C 174.950 174.950 174.969 -0.019 RESID 177 (Y): CA 57.240 57.240 59.230 -1.990 RESID 177 (Y): CB 41.000 41.000 38.894 2.107 RESID 177 (Y): H 7.045 7.045 7.817 -0.772 RESID 178 (V): N 120.189 120.189 117.610 2.579 RESID 178 (V): HA 4.660 4.660 4.430 0.230 RESID 178 (V): C 174.880 174.880 174.000 0.880 RESID 178 (V): CA 58.720 58.720 57.659 1.061 RESID 178 (V): CB 35.020 35.020 34.049 0.971 RESID 178 (V): H 9.283 9.283 7.984 1.299 RESID 179 (P): HA 5.216 5.216 4.574 0.642 RESID 179 (P): C 175.260 175.260 175.848 -0.588 RESID 179 (P): CA 62.400 62.400 63.206 -0.806 RESID 179 (P): CB 31.300 31.300 32.341 -1.041 RESID 180 (S): N 121.727 121.727 117.495 4.232 RESID 180 (S): HA 5.673 5.673 5.269 0.404 RESID 180 (S): C 172.380 172.380 172.644 -0.264 RESID 180 (S): CA 57.200 57.200 57.974 -0.774 RESID 180 (S): CB 67.500 67.500 65.769 1.731 RESID 180 (S): H 9.473 9.473 8.101 1.372 RESID 181 (Y): N 120.791 120.791 123.293 -2.502 RESID 181 (Y): HA 5.823 5.823 4.731 1.092 RESID 181 (Y): C 170.720 170.720 172.824 -2.104 RESID 181 (Y): CA 55.720 55.720 55.189 0.531 RESID 181 (Y): CB 42.660 42.660 40.669 1.991 RESID 181 (Y): H 10.038 10.038 9.420 0.618 RESID 182 (E): N 123.435 123.435 121.054 2.381 RESID 182 (E): HA 3.771 3.771 4.344 -0.573 RESID 182 (E): C 176.220 176.220 175.857 0.363 RESID 182 (E): CA 52.820 52.820 53.763 -0.943 RESID 182 (E): CB 31.480 31.480 31.889 -0.409 RESID 182 (E): H 7.688 7.688 8.437 -0.749 RESID 183 (N): N 125.467 125.467 123.783 1.684 RESID 183 (N): HA 5.245 5.245 4.785 0.460 RESID 183 (N): C 177.730 177.730 176.909 0.821 RESID 183 (N): CA 50.570 50.570 51.930 -1.360 RESID 183 (N): CB 39.530 39.530 39.986 -0.456 RESID 183 (N): H 8.344 8.344 7.941 0.403 RESID 184 (K): N 117.274 117.274 118.189 -0.915 RESID 184 (K): HA 3.884 3.884 3.938 -0.054 RESID 184 (K): C 176.600 176.600 176.708 -0.108 RESID 184 (K): CA 58.990 58.990 59.553 -0.563 RESID 184 (K): CB 32.080 32.080 31.628 0.452 RESID 184 (K): H 8.111 8.111 8.479 -0.368 RESID 185 (D): N 117.703 117.703 117.431 0.272 RESID 185 (D): HA 4.665 4.665 4.510 0.155 RESID 185 (D): C 176.030 176.030 176.794 -0.764 RESID 185 (D): CA 54.650 54.650 54.107 0.543 RESID 185 (D): CB 41.540 41.540 40.704 0.836 RESID 185 (D): H 7.415 7.415 7.704 -0.289 RESID 186 (G): N 107.505 107.505 107.115 0.390 RESID 186 (G): C 173.700 173.700 173.361 0.339 RESID 186 (G): CA 45.170 45.170 45.041 0.129 RESID 186 (G): H 8.061 8.061 8.347 -0.286 RESID 187 (N): N 118.100 118.100 117.518 0.582 RESID 187 (N): HA 4.937 4.937 4.882 0.055 RESID 187 (N): C 173.730 173.730 175.034 -1.304 RESID 187 (N): CA 52.180 52.180 52.028 0.152 RESID 187 (N): CB 40.390 40.390 39.782 0.608 RESID 187 (N): H 7.548 7.548 8.846 -1.298 RESID 188 (W): N 121.730 121.730 123.424 -1.694 RESID 188 (W): HA 5.152 5.152 5.140 0.012 RESID 188 (W): C 176.260 176.260 176.073 0.187 RESID 188 (W): CA 56.840 56.840 56.664 0.176 RESID 188 (W): CB 29.820 29.820 30.424 -0.604 RESID 188 (W): H 8.536 8.536 8.616 -0.080 RESID 189 (M): N 122.532 122.532 121.699 0.833 RESID 189 (M): HA 4.760 4.760 4.823 -0.063 RESID 189 (M): C 175.420 175.420 174.639 0.781 RESID 189 (M): CA 53.290 53.290 52.944 0.346 RESID 189 (M): CB 35.040 35.040 37.757 -2.717 RESID 189 (M): H 9.013 9.013 9.030 -0.017 RESID 190 (L): N 121.676 121.676 123.648 -1.972 RESID 190 (L): HA 4.631 4.631 4.644 -0.013 RESID 190 (L): C 177.510 177.510 177.276 0.234 RESID 190 (L): CA 55.210 55.210 55.615 -0.405 RESID 190 (L): CB 41.670 41.670 42.423 -0.753 RESID 190 (L): H 8.566 8.566 8.913 -0.347 RESID 191 (V): N 121.066 121.066 127.006 -5.940 RESID 191 (V): HA 3.686 3.686 3.922 -0.236 RESID 191 (V): C 176.318 176.318 176.730 -0.412 RESID 191 (V): CA 64.830 64.830 64.503 0.327 RESID 191 (V): CB 32.090 32.090 32.378 -0.288 RESID 191 (V): H 7.817 7.817 8.088 -0.271 RESID 192 (G): N 114.920 114.920 114.908 0.012 RESID 192 (G): C 174.350 174.350 174.401 -0.051 RESID 192 (G): CA 43.470 43.470 45.521 -2.051 RESID 192 (G): H 8.748 8.748 8.191 0.557 RESID 193 (D): N 121.601 121.601 120.939 0.662 RESID 193 (D): HA 4.329 4.329 4.550 -0.221 RESID 193 (D): C 175.690 175.690 177.205 -1.515 RESID 193 (D): CA 56.310 56.310 56.134 0.176 RESID 193 (D): CB 40.610 40.610 41.690 -1.080 RESID 193 (D): H 8.367 8.367 8.572 -0.205 RESID 194 (V): N 112.065 112.065 117.233 -5.168 RESID 194 (V): HA 5.003 5.003 4.556 0.447 RESID 194 (V): C 174.080 174.080 174.369 -0.289 RESID 194 (V): CA 58.350 58.350 58.150 0.200 RESID 194 (V): CB 32.930 32.930 30.607 2.323 RESID 194 (V): H 7.377 7.377 7.913 -0.536 RESID 195 (P): HA 4.711 4.711 4.389 0.322 RESID 195 (P): C 176.920 176.920 177.665 -0.745 RESID 195 (P): CA 63.660 63.660 63.403 0.257 RESID 195 (P): CB 33.210 33.210 32.550 0.660 RESID 196 (W): N 124.195 124.195 122.487 1.708 RESID 196 (W): HA 4.199 4.199 4.620 -0.421 RESID 196 (W): C 172.670 172.670 175.630 -2.960 RESID 196 (W): CA 61.970 61.970 60.608 1.362 RESID 196 (W): CB 26.790 26.790 28.061 -1.271 RESID 196 (W): H 9.414 9.414 8.597 0.817 RESID 197 (P): HA 4.011 4.011 3.951 0.060 RESID 197 (P): C 179.220 179.220 178.491 0.729 RESID 197 (P): CA 66.040 66.040 65.559 0.480 RESID 197 (P): CB 30.620 30.620 30.914 -0.294 RESID 198 (M): N 114.813 114.813 116.333 -1.520 RESID 198 (M): HA 4.240 4.240 4.236 0.004 RESID 198 (M): C 178.600 178.600 177.916 0.684 RESID 198 (M): CA 57.610 57.610 58.094 -0.484 RESID 198 (M): CB 32.580 32.580 31.777 0.803 RESID 198 (M): H 6.956 6.956 8.106 -1.150 RESID 199 (F): N 124.744 124.744 121.525 3.219 RESID 199 (F): HA 3.752 3.752 3.980 -0.228 RESID 199 (F): C 176.220 176.220 178.056 -1.836 RESID 199 (F): CA 60.440 60.440 61.342 -0.902 RESID 199 (F): CB 39.420 39.420 38.828 0.592 RESID 199 (F): H 7.852 7.852 7.695 0.157 RESID 200 (V): N 117.581 117.581 117.646 -0.065 RESID 200 (V): HA 2.725 2.725 3.310 -0.585 RESID 200 (V): C 176.940 176.940 176.825 0.115 RESID 200 (V): CA 66.010 66.010 65.289 0.721 RESID 200 (V): CB 31.020 31.020 31.353 -0.333 RESID 200 (V): H 7.538 7.538 7.955 -0.417 RESID 201 (D): N 114.814 114.814 117.710 -2.896 RESID 201 (D): HA 4.419 4.419 4.399 0.020 RESID 201 (D): C 177.150 177.150 177.461 -0.311 RESID 201 (D): CA 56.140 56.140 56.523 -0.383 RESID 201 (D): CB 42.100 42.100 41.820 0.280 RESID 201 (D): H 6.829 6.829 7.670 -0.841 RESID 202 (T): N 107.956 107.956 111.541 -3.585 RESID 202 (T): HA 4.409 4.409 4.177 0.232 RESID 202 (T): C 173.950 173.950 175.877 -1.927 RESID 202 (T): CA 61.910 61.910 63.459 -1.549 RESID 202 (T): CB 71.870 71.870 68.698 3.172 RESID 202 (T): H 7.317 7.317 8.101 -0.784 RESID 203 (C): N 122.140 122.140 123.377 -1.237 RESID 203 (C): HA 4.061 4.061 3.825 0.236 RESID 203 (C): C 174.570 174.570 173.977 0.593 RESID 203 (C): CA 60.400 60.400 61.741 -1.341 RESID 203 (C): CB 26.460 26.460 26.871 -0.411 RESID 203 (C): H 7.741 7.741 7.643 0.098 RESID 204 (K): N 127.007 127.007 123.726 3.281 RESID 204 (K): HA 4.529 4.529 4.448 0.081 RESID 204 (K): C 174.500 174.500 176.164 -1.664 RESID 204 (K): CA 56.450 56.450 57.006 -0.556 RESID 204 (K): CB 34.080 34.080 34.528 -0.448 RESID 204 (K): H 9.397 9.397 8.228 1.169 RESID 205 (R): N 116.293 116.293 119.035 -2.742 RESID 205 (R): HA 4.742 4.742 4.613 0.129 RESID 205 (R): C 173.430 173.430 173.358 0.072 RESID 205 (R): CA 56.330 56.330 55.080 1.250 RESID 205 (R): CB 33.650 33.650 33.369 0.281 RESID 205 (R): H 7.618 7.618 7.477 0.141 RESID 206 (L): N 121.938 121.938 126.719 -4.781 RESID 206 (L): HA 5.587 5.587 4.769 0.818 RESID 206 (L): C 175.560 175.560 173.961 1.599 RESID 206 (L): CA 54.590 54.590 54.328 0.262 RESID 206 (L): CB 48.280 48.280 45.993 2.287 RESID 206 (L): H 8.970 8.970 8.494 0.476 RESID 207 (R): N 123.937 123.937 123.845 0.092 RESID 207 (R): HA 5.171 5.171 5.140 0.031 RESID 207 (R): C 174.620 174.620 174.240 0.380 RESID 207 (R): CA 54.770 54.770 54.016 0.754 RESID 207 (R): CB 35.230 35.230 33.526 1.704 RESID 207 (R): H 9.493 9.493 7.983 1.510 RESID 208 (L): N 128.458 128.458 123.028 5.430 RESID 208 (L): HA 4.717 4.717 4.616 0.101 RESID 208 (L): C 174.230 174.230 176.356 -2.126 RESID 208 (L): CA 54.370 54.370 54.456 -0.086 RESID 208 (L): CB 41.210 41.210 43.184 -1.974 RESID 208 (L): H 9.097 9.097 7.913 1.184 RESID 209 (M): N 123.141 123.141 120.808 2.333 RESID 209 (M): HA 4.632 4.632 4.697 -0.065 RESID 209 (M): C 175.320 175.320 175.700 -0.380 RESID 209 (M): CA 54.090 54.090 55.270 -1.180 RESID 209 (M): CB 35.800 35.800 32.965 2.835 RESID 209 (M): H 8.396 8.396 8.450 -0.054 RESID 210 (K): N 123.892 123.892 123.204 0.688 RESID 210 (K): HA 3.922 3.922 4.660 -0.738 RESID 210 (K): C 177.680 177.680 176.934 0.746 RESID 210 (K): CA 56.710 56.710 55.265 1.445 RESID 210 (K): CB 32.750 32.750 35.682 -2.932 RESID 210 (K): H 9.029 9.029 8.622 0.407 RESID 211 (G): N 112.179 112.179 111.407 0.772 RESID 211 (G): C 174.650 174.650 175.121 -0.471 RESID 211 (G): CA 46.450 46.450 46.031 0.420 RESID 211 (G): H 8.277 8.277 8.530 -0.253 RESID 212 (S): N 114.048 114.048 116.785 -2.737 RESID 212 (S): HA 4.259 4.259 4.327 -0.068 RESID 212 (S): C 174.810 174.810 176.150 -1.340 RESID 212 (S): CA 58.990 58.990 59.892 -0.902 RESID 212 (S): CB 63.390 63.390 62.667 0.723 RESID 212 (S): H 8.160 8.160 8.030 0.130 RESID 213 (D): N 121.457 121.457 121.871 -0.414 RESID 213 (D): HA 4.593 4.593 4.340 0.253 RESID 213 (D): C 176.150 176.150 176.725 -0.575 RESID 213 (D): CA 54.750 54.750 56.450 -1.700 RESID 213 (D): CB 41.230 41.230 39.345 1.885 RESID 213 (D): H 7.979 7.979 7.901 0.078 RESID 214 (A): N 123.338 123.338 119.698 3.640 RESID 214 (A): HA 4.261 4.261 4.328 -0.067 RESID 214 (A): C 177.420 177.420 177.794 -0.374 RESID 214 (A): CA 52.630 52.630 53.202 -0.572 RESID 214 (A): CB 19.210 19.210 19.621 -0.411 RESID 214 (A): H 7.904 7.904 7.352 0.552 RESID 215 (I): N 118.593 118.593 116.846 1.747 RESID 215 (I): HA 4.057 4.057 4.086 -0.029 RESID 215 (I): C 176.550 176.550 177.560 -1.010 RESID 215 (I): CA 61.650 61.650 62.481 -0.831 RESID 215 (I): CB 38.510 38.510 39.076 -0.566 RESID 215 (I): H 7.709 7.709 7.810 -0.101 RESID 216 (G): N 112.445 112.445 107.252 5.193 RESID 216 (G): C 173.280 173.280 174.642 -1.362 RESID 216 (G): CA 45.330 45.330 46.344 -1.014 RESID 216 (G): H 8.297 8.297 8.108 0.189 N HA C CA CB H RESID 108 (E): 5.315 0.324 0.985 -0.008 1.280 0.051 RESID 109 (A): 6.085 0.085 1.533 0.026 -0.237 0.227 RESID 110 (A): 1.574 -0.185 2.192 0.442 -0.321 0.353 RESID 111 (A): 0.940 0.165 1.586 0.416 -2.061 1.015 RESID 112 (F): -1.599 -0.041 2.934 0.948 -2.386 -0.405 RESID 113 (V): -3.188 -0.279 -0.428 -0.275 0.473 0.768 RESID 114 (K): -4.260 0.035 0.290 0.649 0.863 0.390 RESID 115 (V): -4.519 -0.174 -0.097 0.551 1.006 0.253 RESID 116 (S): -2.875 -0.168 -0.701 0.379 0.929 0.274 RESID 117 (M): -1.327 -0.037 0.822 -0.883 -0.445 0.765 RESID 118 (D): 1.659 -0.384 -0.993 0.553 -1.388 0.391 RESID 119 (G): ----- ----- -0.658 0.195 ----- ----- RESID 120 (A): -3.867 0.150 1.913 -1.862 0.694 0.097 RESID 121 (P): ----- 0.089 ----- -0.679 2.358 ----- RESID 122 (Y): ----- 0.566 0.859 -1.476 -2.057 ----- RESID 123 (L): -2.397 0.182 ----- 0.539 0.499 1.154 RESID 124 (R): -2.991 ----- 1.168 -1.377 -0.837 0.586 RESID 125 (K): -4.440 -0.207 -1.207 0.812 1.041 0.042 RESID 126 (I): 2.648 -0.012 -1.338 0.760 0.353 0.823 RESID 127 (D): 2.714 -0.314 1.309 -0.868 -0.663 -0.044 RESID 128 (L): -0.462 -0.108 0.237 0.584 0.137 0.261 RESID 129 (R): -5.022 0.210 0.494 -1.040 0.203 0.014 RESID 130 (M): -2.170 0.081 -1.057 -1.496 0.006 0.080 RESID 131 (Y): 1.386 0.116 -0.584 -0.095 3.360 0.218 RESID 132 (K): -6.760 -0.281 -0.686 -2.565 0.575 -0.181 RESID 133 (S): -1.671 -0.198 -1.177 0.653 1.092 -1.044 RESID 134 (Y): -5.881 0.016 2.044 2.454 0.085 -0.263 RESID 135 (D): ----- 0.652 0.631 0.056 0.808 ----- RESID 136 (E): 0.077 0.072 1.340 0.826 1.906 -0.933 RESID 137 (L): -2.049 -0.299 -0.678 -0.543 -0.616 -0.258 RESID 138 (S): 0.464 0.114 0.783 0.712 ----- 0.496 RESID 139 (N): -0.829 0.020 0.005 0.539 0.164 -0.042 RESID 140 (A): -0.323 0.334 1.446 0.345 0.773 -0.492 RESID 141 (L): -0.455 0.412 0.025 0.401 1.179 0.235 RESID 142 (S): -0.968 -0.139 -0.473 -0.747 -0.143 0.009 RESID 143 (N): -1.614 -0.058 -0.667 -0.354 0.474 -0.604 RESID 144 (M): -0.731 -0.197 -2.054 0.391 2.004 -0.520 RESID 145 (F): -1.531 0.200 ----- 0.396 1.929 -1.126 RESID 147 (S): ----- -0.054 -0.876 -1.323 -0.130 ----- RESID 148 (F): 1.595 0.416 -0.362 -1.900 0.208 0.188 RESID 149 (T): 0.108 0.469 ----- -0.512 -0.288 0.184 RESID 150 (M): -1.294 ----- 2.041 2.026 ----- 0.070 RESID 151 (G): ----- ----- 0.367 0.327 ----- ----- RESID 152 (K): 1.961 0.138 -0.388 -1.131 0.189 -0.226 RESID 153 (H): 3.149 -0.213 2.164 0.321 2.167 0.411 RESID 154 (G): -3.949 ----- 0.443 0.583 ----- 0.315 RESID 155 (G): ----- ----- -0.967 0.502 ----- ----- RESID 156 (E): -2.414 0.269 -0.577 -1.466 0.948 -0.124 RESID 157 (E): 3.523 0.055 0.042 0.806 0.780 0.513 RESID 158 (G): 3.550 ----- -1.230 0.131 ----- 0.205 RESID 159 (M): -0.878 0.257 -2.135 -3.429 0.715 0.236 RESID 160 (I): 8.149 -0.035 -0.852 -2.311 0.870 0.637 RESID 161 (D): 4.270 -0.152 -0.301 -0.760 -1.189 0.503 RESID 162 (F): 0.822 -0.169 0.817 -1.150 -1.752 -0.338 RESID 163 (M): 2.867 0.033 -1.416 -1.702 -1.306 0.461 RESID 164 (N): -0.786 0.181 -1.563 -2.794 0.510 0.091 RESID 165 (E): 1.192 0.148 -2.126 -1.985 0.767 -0.271 RESID 166 (R): 2.125 0.128 -1.570 -1.000 0.510 0.500 RESID 167 (K): -0.522 0.246 -1.711 -3.204 0.652 0.212 RESID 168 (L): 2.638 0.244 -1.590 -1.571 0.030 0.616 RESID 169 (M): 1.096 0.266 -2.602 -1.047 1.410 0.666 RESID 170 (D): -0.747 0.138 -2.718 -2.496 -0.018 -0.615 RESID 171 (L): 1.023 0.169 -1.352 -2.526 -0.193 -0.308 RESID 172 (V): 3.221 0.206 -2.285 -2.238 1.466 0.065 RESID 173 (N): 2.674 0.126 -0.882 -2.111 0.020 -0.334 RESID 174 (S): -0.075 -0.345 -0.334 2.182 1.298 -0.410 RESID 175 (W): -2.685 0.122 -0.511 -1.804 0.340 0.245 RESID 176 (D): 2.969 0.254 -1.201 -1.732 -0.470 0.089 RESID 177 (Y): -0.905 0.464 -0.019 -1.990 2.107 -0.772 RESID 178 (V): 2.579 0.230 0.880 1.061 0.971 1.299 RESID 179 (P): ----- 0.642 -0.588 -0.806 -1.041 ----- RESID 180 (S): 4.232 0.404 -0.264 -0.774 1.731 1.372 RESID 181 (Y): -2.502 1.092 -2.104 0.531 1.991 0.618 RESID 182 (E): 2.381 -0.573 0.363 -0.943 -0.409 -0.749 RESID 183 (N): 1.684 0.460 0.821 -1.360 -0.456 0.403 RESID 184 (K): -0.915 -0.054 -0.108 -0.563 0.452 -0.368 RESID 185 (D): 0.272 0.155 -0.764 0.543 0.836 -0.289 RESID 186 (G): 0.390 ----- 0.339 0.129 ----- -0.286 RESID 187 (N): 0.582 0.055 -1.304 0.152 0.608 -1.298 RESID 188 (W): -1.694 0.012 0.187 0.176 -0.604 -0.080 RESID 189 (M): 0.833 -0.063 0.781 0.346 -2.717 -0.017 RESID 190 (L): -1.972 -0.013 0.234 -0.405 -0.753 -0.347 RESID 191 (V): -5.940 -0.236 -0.412 0.327 -0.288 -0.271 RESID 192 (G): 0.012 ----- -0.051 -2.051 ----- 0.557 RESID 193 (D): 0.662 -0.221 -1.515 0.176 -1.080 -0.205 RESID 194 (V): -5.168 0.447 -0.289 0.200 2.323 -0.536 RESID 195 (P): ----- 0.322 -0.745 0.257 0.660 ----- RESID 196 (W): 1.708 -0.421 -2.960 1.362 -1.271 0.817 RESID 197 (P): ----- 0.060 0.729 0.480 -0.294 ----- RESID 198 (M): -1.520 0.004 0.684 -0.484 0.803 -1.150 RESID 199 (F): 3.219 -0.228 -1.836 -0.902 0.592 0.157 RESID 200 (V): -0.065 -0.585 0.115 0.721 -0.333 -0.417 RESID 201 (D): -2.896 0.020 -0.311 -0.383 0.280 -0.841 RESID 202 (T): -3.585 0.232 -1.927 -1.549 3.172 -0.784 RESID 203 (C): -1.237 0.236 0.593 -1.341 -0.411 0.098 RESID 204 (K): 3.281 0.081 -1.664 -0.556 -0.448 1.169 RESID 205 (R): -2.742 0.129 0.072 1.250 0.281 0.141 RESID 206 (L): -4.781 0.818 1.599 0.262 2.287 0.476 RESID 207 (R): 0.092 0.031 0.380 0.754 1.704 1.510 RESID 208 (L): 5.430 0.101 -2.126 -0.086 -1.974 1.184 RESID 209 (M): 2.333 -0.065 -0.380 -1.180 2.835 -0.054 RESID 210 (K): 0.688 -0.738 0.746 1.445 -2.932 0.407 RESID 211 (G): 0.772 ----- -0.471 0.420 ----- -0.253 RESID 212 (S): -2.737 -0.068 -1.340 -0.902 0.723 0.130 RESID 213 (D): -0.414 0.253 -0.575 -1.700 1.885 0.078 RESID 214 (A): 3.640 -0.067 -0.374 -0.572 -0.411 0.552 RESID 215 (I): 1.747 -0.029 -1.010 -0.831 -0.566 -0.101 RESID 216 (G): 5.193 ----- -1.362 -1.014 ----- 0.189 DATA CS_STAT_INFO N RMS: 2.875 ppm Count: 98 Average Difference: 0.029 +/- 2.890 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 111 Average Difference: -0.083 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 105 Average Difference: 0.279 +/- 1.196 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 109 Average Difference: 0.402 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 98 Average Difference: -0.318 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 98 Average Difference: -0.087 +/- 0.562 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.152 0.242 RESID 107 (P): C 177.240 177.240 177.078 0.162 RESID 107 (P): CA 63.440 63.440 63.467 -0.027 RESID 107 (P): CB 32.080 32.080 32.024 0.056 RESID 108 (E): N 120.900 120.900 115.215 5.685 RESID 108 (E): HA 4.224 4.224 3.874 0.350 RESID 108 (E): C 176.160 176.160 175.323 0.837 RESID 108 (E): CA 56.640 56.640 56.764 -0.124 RESID 108 (E): CB 29.820 29.820 28.462 1.358 RESID 108 (E): H 8.619 8.619 8.590 0.029 RESID 109 (A): N 124.933 124.933 118.714 6.219 RESID 109 (A): HA 4.235 4.235 4.149 0.086 RESID 109 (A): C 177.000 177.000 175.497 1.503 RESID 109 (A): CA 52.330 52.330 52.232 0.098 RESID 109 (A): CB 19.410 19.410 19.670 -0.260 RESID 109 (A): H 8.177 8.177 7.915 0.262 RESID 110 (A): N 122.832 122.832 121.278 1.554 RESID 110 (A): HA 4.143 4.143 4.250 -0.107 RESID 110 (A): C 176.930 176.930 174.694 2.236 RESID 110 (A): CA 52.450 52.450 51.813 0.637 RESID 110 (A): CB 19.860 19.860 20.527 -0.667 RESID 110 (A): H 8.022 8.022 7.680 0.342 RESID 111 (A): N 126.532 126.532 125.259 1.273 RESID 111 (A): HA 4.499 4.499 4.208 0.291 RESID 111 (A): C 176.030 176.030 174.332 1.698 RESID 111 (A): CA 51.310 51.310 51.432 -0.122 RESID 111 (A): CB 19.380 19.380 21.657 -2.277 RESID 111 (A): H 8.447 8.447 7.421 1.026 RESID 112 (F): N 117.718 117.718 119.895 -2.177 RESID 112 (F): HA 5.243 5.243 5.255 -0.012 RESID 112 (F): C 177.190 177.190 174.188 3.002 RESID 112 (F): CA 57.880 57.880 56.939 0.941 RESID 112 (F): CB 40.400 40.400 41.782 -1.382 RESID 112 (F): H 7.892 7.892 8.481 -0.589 RESID 113 (V): N 118.379 118.379 123.022 -4.643 RESID 113 (V): HA 4.572 4.572 4.917 -0.345 RESID 113 (V): C 174.840 174.840 175.515 -0.675 RESID 113 (V): CA 60.090 60.090 60.247 -0.157 RESID 113 (V): CB 35.480 35.480 35.011 0.469 RESID 113 (V): H 9.181 9.181 8.984 0.197 RESID 114 (K): N 122.749 122.749 126.809 -4.060 RESID 114 (K): HA 4.932 4.932 4.914 0.018 RESID 114 (K): C 175.590 175.590 175.985 -0.395 RESID 114 (K): CA 56.230 56.230 55.737 0.493 RESID 114 (K): CB 34.390 34.390 33.681 0.709 RESID 114 (K): H 8.579 8.579 8.252 0.327 RESID 115 (V): N 121.189 121.189 119.135 2.054 RESID 115 (V): HA 5.091 5.091 5.416 -0.325 RESID 115 (V): C 174.010 174.010 174.884 -0.874 RESID 115 (V): CA 60.360 60.360 59.791 0.569 RESID 115 (V): CB 34.430 34.430 32.410 2.020 RESID 115 (V): H 9.029 9.029 8.602 0.427 RESID 116 (S): N 120.227 120.227 121.762 -1.535 RESID 116 (S): HA 5.058 5.058 5.109 -0.051 RESID 116 (S): C 171.710 171.710 173.054 -1.344 RESID 116 (S): CA 56.050 56.050 56.474 -0.424 RESID 116 (S): CB 66.730 66.730 66.016 0.714 RESID 116 (S): H 8.278 8.278 8.270 0.008 RESID 117 (M): N 122.634 122.634 126.438 -3.804 RESID 117 (M): HA 4.620 4.620 4.618 0.002 RESID 117 (M): C 174.980 174.980 175.068 -0.088 RESID 117 (M): CA 53.960 53.960 53.705 0.255 RESID 117 (M): CB 35.600 35.600 34.279 1.321 RESID 117 (M): H 9.327 9.327 8.544 0.783 RESID 118 (D): N 128.529 128.529 127.463 1.066 RESID 118 (D): HA 4.260 4.260 4.546 -0.286 RESID 118 (D): C 176.280 176.280 177.500 -1.220 RESID 118 (D): CA 56.300 56.300 55.543 0.757 RESID 118 (D): CB 40.030 40.030 41.373 -1.343 RESID 118 (D): H 8.371 8.371 7.875 0.496 RESID 119 (G): C 173.272 173.272 173.968 -0.696 RESID 119 (G): CA 45.300 45.300 45.159 0.141 RESID 120 (A): N 123.553 123.553 127.293 -3.740 RESID 120 (A): HA 4.665 4.665 4.511 0.154 RESID 120 (A): C 177.420 177.420 175.356 2.064 RESID 120 (A): CA 49.070 49.070 50.832 -1.762 RESID 120 (A): CB 19.880 19.880 19.206 0.674 RESID 120 (A): H 8.100 8.100 7.825 0.275 RESID 121 (P): HA 4.580 4.580 4.457 0.123 RESID 121 (P): CA 62.530 62.530 63.325 -0.795 RESID 121 (P): CB 34.650 34.650 32.269 2.381 RESID 122 (Y): HA 4.782 4.782 4.287 0.495 RESID 122 (Y): C 174.700 174.700 173.516 1.184 RESID 122 (Y): CA 56.140 56.140 58.117 -1.977 RESID 122 (Y): CB 39.520 39.520 41.487 -1.967 RESID 123 (L): N 123.240 123.240 126.380 -3.140 RESID 123 (L): HA 5.075 5.075 4.781 0.294 RESID 123 (L): CA 54.530 54.530 54.623 -0.093 RESID 123 (L): CB 44.650 44.650 44.766 -0.116 RESID 123 (L): H 8.654 8.654 7.587 1.067 RESID 124 (R): N 120.697 120.697 124.503 -3.806 RESID 124 (R): C 174.580 174.580 173.953 0.627 RESID 124 (R): CA 53.480 53.480 54.575 -1.095 RESID 124 (R): CB 33.770 33.770 34.939 -1.169 RESID 124 (R): H 8.628 8.628 8.083 0.545 RESID 125 (K): N 120.083 120.083 124.928 -4.845 RESID 125 (K): HA 5.386 5.386 5.343 0.043 RESID 125 (K): C 175.079 175.079 176.553 -1.474 RESID 125 (K): CA 55.480 55.480 55.422 0.058 RESID 125 (K): CB 35.570 35.570 33.552 2.018 RESID 125 (K): H 8.444 8.444 8.516 -0.072 RESID 126 (I): N 119.701 119.701 118.252 1.449 RESID 126 (I): HA 4.762 4.762 4.778 -0.016 RESID 126 (I): C 172.190 172.190 173.432 -1.242 RESID 126 (I): CA 59.740 59.740 59.097 0.643 RESID 126 (I): CB 42.850 42.850 42.586 0.264 RESID 126 (I): H 9.072 9.072 8.807 0.265 RESID 127 (D): N 124.216 124.216 121.556 2.660 RESID 127 (D): HA 4.691 4.691 5.147 -0.456 RESID 127 (D): C 177.490 177.490 176.474 1.016 RESID 127 (D): CA 51.650 51.650 53.148 -1.498 RESID 127 (D): CB 40.650 40.650 42.290 -1.640 RESID 127 (D): H 8.536 8.536 8.835 -0.299 RESID 128 (L): N 123.495 123.495 123.823 -0.328 RESID 128 (L): HA 4.251 4.251 4.463 -0.212 RESID 128 (L): C 178.320 178.320 178.008 0.312 RESID 128 (L): CA 57.640 57.640 56.446 1.194 RESID 128 (L): CB 42.650 42.650 42.082 0.568 RESID 128 (L): H 8.824 8.824 8.711 0.113 RESID 129 (R): N 113.196 113.196 118.097 -4.901 RESID 129 (R): HA 4.244 4.244 3.982 0.262 RESID 129 (R): C 177.870 177.870 177.692 0.178 RESID 129 (R): CA 57.520 57.520 58.380 -0.860 RESID 129 (R): CB 29.070 29.070 29.189 -0.119 RESID 129 (R): H 8.187 8.187 8.272 -0.085 RESID 130 (M): N 115.476 115.476 117.856 -2.380 RESID 130 (M): HA 4.076 4.076 3.987 0.089 RESID 130 (M): C 174.890 174.890 176.085 -1.195 RESID 130 (M): CA 55.880 55.880 56.959 -1.079 RESID 130 (M): CB 31.830 31.830 31.930 -0.100 RESID 130 (M): H 7.441 7.441 7.333 0.108 RESID 131 (Y): N 118.377 118.377 117.043 1.334 RESID 131 (Y): HA 4.818 4.818 4.700 0.118 RESID 131 (Y): C 174.610 174.610 175.252 -0.642 RESID 131 (Y): CA 56.410 56.410 56.577 -0.167 RESID 131 (Y): CB 41.180 41.180 37.988 3.192 RESID 131 (Y): H 7.458 7.458 7.204 0.254 RESID 132 (K): N 115.547 115.547 122.590 -7.043 RESID 132 (K): HA 4.331 4.331 4.582 -0.251 RESID 132 (K): C 174.910 174.910 175.919 -1.009 RESID 132 (K): CA 54.940 54.940 57.776 -2.837 RESID 132 (K): CB 33.960 33.960 33.368 0.592 RESID 132 (K): H 8.515 8.515 8.797 -0.282 RESID 133 (S): N 109.450 109.450 112.382 -2.932 RESID 133 (S): HA 3.386 3.386 3.910 -0.524 RESID 133 (S): C 173.020 173.020 174.112 -1.092 RESID 133 (S): CA 55.890 55.890 55.474 0.416 RESID 133 (S): CB 65.880 65.880 64.641 1.239 RESID 133 (S): H 6.309 6.309 7.461 -1.152 RESID 134 (Y): N 118.207 118.207 124.607 -6.400 RESID 134 (Y): HA 4.124 4.124 3.554 0.570 RESID 134 (Y): C 178.240 178.240 176.068 2.172 RESID 134 (Y): CA 62.280 62.280 59.231 3.049 RESID 134 (Y): CB 37.580 37.580 37.309 0.271 RESID 134 (Y): H 8.096 8.096 7.958 0.138 RESID 135 (D): HA 4.375 4.375 3.605 0.770 RESID 135 (D): C 178.480 178.480 177.725 0.755 RESID 135 (D): CA 57.490 57.490 57.510 -0.020 RESID 135 (D): CB 40.200 40.200 39.420 0.780 RESID 136 (E): N 119.614 119.614 119.742 -0.128 RESID 136 (E): HA 3.995 3.995 3.920 0.075 RESID 136 (E): C 179.910 179.910 178.541 1.369 RESID 136 (E): CA 59.450 59.450 58.513 0.938 RESID 136 (E): CB 30.680 30.680 28.715 1.965 RESID 136 (E): H 7.486 7.486 8.351 -0.865 RESID 137 (L): N 120.713 120.713 122.344 -1.631 RESID 137 (L): HA 3.458 3.458 3.609 -0.151 RESID 137 (L): C 177.670 177.670 178.362 -0.692 RESID 137 (L): CA 57.720 57.720 58.295 -0.576 RESID 137 (L): CB 41.520 41.520 41.941 -0.421 RESID 137 (L): H 7.701 7.701 7.883 -0.182 RESID 138 (S): N 114.723 114.723 113.867 0.856 RESID 138 (S): HA 4.017 4.017 3.916 0.101 RESID 138 (S): C 177.685 177.685 176.814 0.871 RESID 138 (S): CA 62.550 62.550 62.002 0.548 RESID 138 (S): H 8.792 8.792 8.185 0.607 RESID 139 (N): N 119.177 119.177 119.672 -0.495 RESID 139 (N): HA 4.378 4.378 4.362 0.016 RESID 139 (N): C 177.141 177.141 177.161 -0.020 RESID 139 (N): CA 56.490 56.490 56.282 0.208 RESID 139 (N): CB 38.750 38.750 38.470 0.280 RESID 139 (N): H 7.670 7.670 7.603 0.067 RESID 140 (A): N 122.872 122.872 122.963 -0.091 RESID 140 (A): HA 4.183 4.183 3.956 0.227 RESID 140 (A): C 181.080 181.080 179.712 1.368 RESID 140 (A): CA 55.290 55.290 54.981 0.309 RESID 140 (A): CB 18.420 18.420 17.867 0.553 RESID 140 (A): H 7.728 7.728 8.227 -0.499 RESID 141 (L): N 118.281 118.281 119.115 -0.834 RESID 141 (L): HA 4.135 4.135 4.052 0.083 RESID 141 (L): C 178.750 178.750 178.887 -0.137 RESID 141 (L): CA 57.920 57.920 58.006 -0.086 RESID 141 (L): CB 41.670 41.670 40.865 0.805 RESID 141 (L): H 8.666 8.666 8.362 0.304 RESID 142 (S): N 113.847 113.847 114.990 -1.143 RESID 142 (S): HA 3.812 3.812 3.936 -0.124 RESID 142 (S): C 176.751 176.751 177.022 -0.271 RESID 142 (S): CA 61.100 61.100 62.084 -0.984 RESID 142 (S): CB 62.470 62.470 62.682 -0.212 RESID 142 (S): H 8.056 8.056 8.150 -0.094 RESID 143 (N): N 118.644 118.644 120.794 -2.150 RESID 143 (N): HA 4.575 4.575 4.621 -0.046 RESID 143 (N): C 177.294 177.294 178.108 -0.814 RESID 143 (N): CA 55.410 55.410 55.685 -0.275 RESID 143 (N): CB 39.080 39.080 38.511 0.569 RESID 143 (N): H 7.667 7.667 8.108 -0.441 RESID 144 (M): N 118.846 118.846 119.764 -0.918 RESID 144 (M): HA 4.104 4.104 4.253 -0.149 RESID 144 (M): C 176.950 176.950 178.773 -1.823 RESID 144 (M): CA 58.520 58.520 59.720 -1.200 RESID 144 (M): CB 34.110 34.110 32.886 1.224 RESID 144 (M): H 7.990 7.990 8.604 -0.614 RESID 145 (F): N 117.300 117.300 119.168 -1.868 RESID 145 (F): HA 4.626 4.626 4.438 0.188 RESID 145 (F): CA 59.540 59.540 60.813 -1.273 RESID 145 (F): CB 39.550 39.550 38.128 1.422 RESID 145 (F): H 7.940 7.940 9.116 -1.176 RESID 147 (S): HA 4.307 4.307 4.259 0.048 RESID 147 (S): C 175.150 175.150 175.992 -0.842 RESID 147 (S): CA 60.140 60.140 61.454 -1.314 RESID 147 (S): CB 62.920 62.920 63.256 -0.336 RESID 148 (F): N 120.870 120.870 119.269 1.601 RESID 148 (F): HA 4.614 4.614 4.166 0.448 RESID 148 (F): C 176.465 176.465 176.716 -0.251 RESID 148 (F): CA 58.970 58.970 60.816 -1.846 RESID 148 (F): CB 39.460 39.460 39.448 0.012 RESID 148 (F): H 7.904 7.904 8.135 -0.231 RESID 149 (T): N 112.117 112.117 112.719 -0.602 RESID 149 (T): HA 4.567 4.567 3.915 0.652 RESID 149 (T): CA 62.610 62.610 64.035 -1.425 RESID 149 (T): CB 69.690 69.690 69.359 0.331 RESID 149 (T): H 7.948 7.948 7.616 0.332 RESID 150 (M): N 120.760 120.760 122.524 -1.764 RESID 150 (M): C 176.360 176.360 174.681 1.679 RESID 150 (M): CA 56.440 56.440 55.869 0.571 RESID 150 (M): H 8.117 8.117 7.320 0.797 RESID 151 (G): C 173.990 173.990 173.645 0.345 RESID 151 (G): CA 45.410 45.410 44.462 0.948 RESID 152 (K): N 120.290 120.290 119.964 0.326 RESID 152 (K): HA 4.267 4.267 4.120 0.147 RESID 152 (K): C 176.328 176.328 176.581 -0.253 RESID 152 (K): CA 56.170 56.170 57.568 -1.398 RESID 152 (K): CB 33.060 33.060 32.848 0.212 RESID 152 (K): H 8.022 8.022 8.434 -0.412 RESID 153 (H): N 120.620 120.620 116.346 4.274 RESID 153 (H): HA 4.457 4.457 4.608 -0.151 RESID 153 (H): C 176.610 176.610 174.912 1.698 RESID 153 (H): CA 55.940 55.940 56.178 -0.238 RESID 153 (H): CB 32.920 32.920 30.749 2.171 RESID 153 (H): H 8.339 8.339 7.790 0.549 RESID 154 (G): N 109.040 109.040 114.276 -5.236 RESID 154 (G): C 174.030 174.030 174.671 -0.641 RESID 154 (G): CA 45.500 45.500 44.863 0.637 RESID 154 (G): H 8.131 8.131 7.986 0.145 RESID 155 (G): C 174.370 174.370 175.048 -0.678 RESID 155 (G): CA 45.438 45.438 44.927 0.511 RESID 156 (E): N 120.753 120.753 119.717 1.036 RESID 156 (E): HA 4.263 4.263 4.072 0.191 RESID 156 (E): C 176.850 176.850 177.385 -0.535 RESID 156 (E): CA 57.000 57.000 58.307 -1.307 RESID 156 (E): CB 30.150 30.150 28.680 1.470 RESID 156 (E): H 8.435 8.435 8.383 0.052 RESID 157 (E): N 121.287 121.287 117.840 3.447 RESID 157 (E): HA 4.195 4.195 4.156 0.039 RESID 157 (E): C 177.050 177.050 177.154 -0.104 RESID 157 (E): CA 57.260 57.260 56.235 1.025 RESID 157 (E): CB 29.960 29.960 29.345 0.615 RESID 157 (E): H 8.612 8.612 7.928 0.684 RESID 158 (G): N 109.340 109.340 106.399 2.941 RESID 158 (G): C 174.230 174.230 175.588 -1.358 RESID 158 (G): CA 45.410 45.410 45.549 -0.139 RESID 158 (G): H 8.358 8.358 8.321 0.037 RESID 159 (M): N 119.686 119.686 120.507 -0.821 RESID 159 (M): HA 4.495 4.495 4.239 0.256 RESID 159 (M): C 176.290 176.290 178.444 -2.154 RESID 159 (M): CA 55.630 55.630 58.774 -3.144 RESID 159 (M): CB 32.930 32.930 32.013 0.917 RESID 159 (M): H 8.075 8.075 7.947 0.128 RESID 160 (I): N 121.601 121.601 113.839 7.762 RESID 160 (I): HA 4.056 4.056 4.058 -0.002 RESID 160 (I): C 175.770 175.770 176.521 -0.751 RESID 160 (I): CA 61.500 61.500 63.564 -2.064 RESID 160 (I): CB 38.760 38.760 38.090 0.670 RESID 160 (I): H 8.103 8.103 7.337 0.766 RESID 161 (D): N 123.441 123.441 118.858 4.583 RESID 161 (D): HA 4.601 4.601 4.887 -0.286 RESID 161 (D): C 176.330 176.330 178.115 -1.785 RESID 161 (D): CA 54.270 54.270 55.195 -0.925 RESID 161 (D): CB 41.020 41.020 42.772 -1.752 RESID 161 (D): H 8.308 8.308 7.799 0.509 RESID 162 (F): N 120.739 120.739 122.649 -1.910 RESID 162 (F): HA 4.477 4.477 4.602 -0.125 RESID 162 (F): C 176.250 176.250 176.467 -0.217 RESID 162 (F): CA 58.840 58.840 61.795 -2.955 RESID 162 (F): CB 39.180 39.180 39.705 -0.524 RESID 162 (F): H 8.120 8.120 9.035 -0.915 RESID 163 (M): N 119.679 119.679 115.070 4.609 RESID 163 (M): HA 4.318 4.318 4.206 0.112 RESID 163 (M): C 176.360 176.360 177.119 -0.759 RESID 163 (M): CA 56.250 56.250 57.517 -1.267 RESID 163 (M): CB 32.050 32.050 32.881 -0.831 RESID 163 (M): H 8.238 8.238 7.669 0.569 RESID 164 (N): N 118.520 118.520 118.078 0.442 RESID 164 (N): HA 4.600 4.600 4.510 0.090 RESID 164 (N): C 175.490 175.490 176.964 -1.474 RESID 164 (N): CA 53.950 53.950 55.848 -1.898 RESID 164 (N): CB 38.830 38.830 38.394 0.436 RESID 164 (N): H 8.106 8.106 8.113 -0.007 RESID 165 (E): N 120.721 120.721 118.865 1.856 RESID 165 (E): HA 4.171 4.171 4.101 0.070 RESID 165 (E): C 176.863 176.863 178.287 -1.424 RESID 165 (E): CA 57.540 57.540 59.118 -1.578 RESID 165 (E): CB 30.010 30.010 29.401 0.609 RESID 165 (E): H 8.363 8.363 8.035 0.328 RESID 166 (R): N 120.810 120.810 117.468 3.342 RESID 166 (R): HA 4.216 4.216 4.351 -0.135 RESID 166 (R): C 176.650 176.650 177.876 -1.226 RESID 166 (R): CA 56.920 56.920 55.812 1.108 RESID 166 (R): CB 30.240 30.240 29.625 0.615 RESID 166 (R): H 8.204 8.204 7.989 0.215 RESID 167 (K): N 121.032 121.032 122.796 -1.764 RESID 167 (K): HA 4.247 4.247 4.042 0.205 RESID 167 (K): C 176.970 176.970 178.444 -1.474 RESID 167 (K): CA 56.910 56.910 60.164 -3.254 RESID 167 (K): CB 32.710 32.710 32.076 0.634 RESID 167 (K): H 8.165 8.165 7.535 0.630 RESID 168 (L): N 121.735 121.735 119.028 2.707 RESID 168 (L): HA 4.242 4.242 4.096 0.146 RESID 168 (L): C 177.810 177.810 178.969 -1.159 RESID 168 (L): CA 56.230 56.230 58.086 -1.856 RESID 168 (L): CB 41.920 41.920 42.011 -0.091 RESID 168 (L): H 8.134 8.134 7.514 0.620 RESID 169 (M): N 118.827 118.827 117.011 1.816 RESID 169 (M): HA 4.370 4.370 4.046 0.324 RESID 169 (M): C 176.250 176.250 178.532 -2.282 RESID 169 (M): CA 56.220 56.220 58.903 -2.683 RESID 169 (M): CB 32.680 32.680 32.078 0.602 RESID 169 (M): H 8.166 8.166 8.011 0.155 RESID 170 (D): N 120.092 120.092 121.123 -1.031 RESID 170 (D): HA 4.560 4.560 4.450 0.110 RESID 170 (D): C 176.460 176.460 178.587 -2.127 RESID 170 (D): CA 55.080 55.080 57.347 -2.267 RESID 170 (D): CB 40.960 40.960 40.896 0.064 RESID 170 (D): H 8.103 8.103 8.246 -0.143 RESID 171 (L): N 121.430 121.430 120.594 0.836 RESID 171 (L): HA 4.276 4.276 4.080 0.196 RESID 171 (L): C 177.690 177.690 178.932 -1.242 RESID 171 (L): CA 55.750 55.750 58.218 -2.468 RESID 171 (L): CB 42.300 42.300 42.464 -0.164 RESID 171 (L): H 7.978 7.978 7.643 0.335 RESID 172 (V): N 119.177 119.177 115.348 3.829 RESID 172 (V): HA 3.951 3.951 3.771 0.180 RESID 172 (V): C 176.170 176.170 178.315 -2.145 RESID 172 (V): CA 63.200 63.200 65.740 -2.540 RESID 172 (V): CB 32.450 32.450 31.186 1.264 RESID 172 (V): H 7.961 7.961 7.932 0.029 RESID 173 (N): N 120.385 120.385 118.588 1.797 RESID 173 (N): HA 4.636 4.636 4.508 0.128 RESID 173 (N): C 175.410 175.410 176.888 -1.478 RESID 173 (N): CA 53.490 53.490 55.603 -2.113 RESID 173 (N): CB 38.900 38.900 38.698 0.202 RESID 173 (N): H 8.314 8.314 8.384 -0.070 RESID 174 (S): N 115.710 115.710 115.861 -0.151 RESID 174 (S): HA 4.325 4.325 4.699 -0.374 RESID 174 (S): C 174.030 174.030 174.225 -0.195 RESID 174 (S): CA 58.800 58.800 56.309 2.491 RESID 174 (S): CB 63.730 63.730 62.628 1.102 RESID 174 (S): H 8.095 8.095 8.558 -0.463 RESID 175 (W): N 122.048 122.048 124.210 -2.162 RESID 175 (W): HA 4.790 4.790 4.689 0.101 RESID 175 (W): C 175.660 175.660 175.863 -0.203 RESID 175 (W): CA 57.240 57.240 58.463 -1.223 RESID 175 (W): CB 29.440 29.440 29.104 0.336 RESID 175 (W): H 7.990 7.990 7.644 0.346 RESID 176 (D): N 122.594 122.594 119.166 3.428 RESID 176 (D): HA 4.620 4.620 4.431 0.189 RESID 176 (D): C 175.110 175.110 175.825 -0.715 RESID 176 (D): CA 54.080 54.080 55.040 -0.960 RESID 176 (D): CB 40.600 40.600 41.232 -0.632 RESID 176 (D): H 8.115 8.115 7.946 0.169 RESID 177 (Y): N 117.300 117.300 119.652 -2.352 RESID 177 (Y): HA 4.815 4.815 4.440 0.375 RESID 177 (Y): C 174.950 174.950 174.571 0.379 RESID 177 (Y): CA 57.240 57.240 58.637 -1.397 RESID 177 (Y): CB 41.000 41.000 39.667 1.333 RESID 177 (Y): H 7.045 7.045 7.860 -0.815 RESID 178 (V): N 120.189 120.189 122.128 -1.939 RESID 178 (V): HA 4.660 4.660 4.283 0.377 RESID 178 (V): C 174.880 174.880 173.367 1.513 RESID 178 (V): CA 58.720 58.720 57.553 1.167 RESID 178 (V): CB 35.020 35.020 34.959 0.061 RESID 178 (V): H 9.283 9.283 7.852 1.431 RESID 179 (P): HA 5.216 5.216 4.458 0.758 RESID 179 (P): C 175.260 175.260 175.350 -0.090 RESID 179 (P): CA 62.400 62.400 63.992 -1.593 RESID 179 (P): CB 31.300 31.300 32.076 -0.776 RESID 180 (S): N 121.727 121.727 116.848 4.879 RESID 180 (S): HA 5.673 5.673 5.025 0.648 RESID 180 (S): C 172.380 172.380 172.614 -0.234 RESID 180 (S): CA 57.200 57.200 56.928 0.272 RESID 180 (S): CB 67.500 67.500 65.732 1.768 RESID 180 (S): H 9.473 9.473 7.940 1.533 RESID 181 (Y): N 120.791 120.791 121.351 -0.560 RESID 181 (Y): HA 5.823 5.823 5.278 0.545 RESID 181 (Y): C 170.720 170.720 173.659 -2.939 RESID 181 (Y): CA 55.720 55.720 55.360 0.360 RESID 181 (Y): CB 42.660 42.660 40.406 2.254 RESID 181 (Y): H 10.038 10.038 8.476 1.562 RESID 182 (E): N 123.435 123.435 121.085 2.350 RESID 182 (E): HA 3.771 3.771 5.052 -1.281 RESID 182 (E): C 176.220 176.220 176.849 -0.629 RESID 182 (E): CA 52.820 52.820 54.347 -1.527 RESID 182 (E): CB 31.480 31.480 32.601 -1.121 RESID 182 (E): H 7.688 7.688 8.798 -1.110 RESID 183 (N): N 125.467 125.467 123.501 1.966 RESID 183 (N): HA 5.245 5.245 5.055 0.190 RESID 183 (N): C 177.730 177.730 176.156 1.574 RESID 183 (N): CA 50.570 50.570 51.958 -1.388 RESID 183 (N): CB 39.530 39.530 40.544 -1.014 RESID 183 (N): H 8.344 8.344 7.970 0.374 RESID 184 (K): N 117.274 117.274 117.248 0.026 RESID 184 (K): HA 3.884 3.884 3.932 -0.048 RESID 184 (K): C 176.600 176.600 176.883 -0.283 RESID 184 (K): CA 58.990 58.990 58.876 0.114 RESID 184 (K): CB 32.080 32.080 32.084 -0.004 RESID 184 (K): H 8.111 8.111 8.304 -0.193 RESID 185 (D): N 117.703 117.703 116.994 0.709 RESID 185 (D): HA 4.665 4.665 4.453 0.212 RESID 185 (D): C 176.030 176.030 176.787 -0.757 RESID 185 (D): CA 54.650 54.650 55.038 -0.388 RESID 185 (D): CB 41.540 41.540 40.769 0.771 RESID 185 (D): H 7.415 7.415 7.884 -0.469 RESID 186 (G): N 107.505 107.505 107.753 -0.248 RESID 186 (G): C 173.700 173.700 173.476 0.224 RESID 186 (G): CA 45.170 45.170 44.808 0.362 RESID 186 (G): H 8.061 8.061 8.743 -0.682 RESID 187 (N): N 118.100 118.100 117.643 0.457 RESID 187 (N): HA 4.937 4.937 4.681 0.256 RESID 187 (N): C 173.730 173.730 174.757 -1.027 RESID 187 (N): CA 52.180 52.180 51.800 0.380 RESID 187 (N): CB 40.390 40.390 39.814 0.576 RESID 187 (N): H 7.548 7.548 8.678 -1.130 RESID 188 (W): N 121.730 121.730 121.701 0.029 RESID 188 (W): HA 5.152 5.152 4.707 0.445 RESID 188 (W): C 176.260 176.260 176.088 0.172 RESID 188 (W): CA 56.840 56.840 56.750 0.090 RESID 188 (W): CB 29.820 29.820 30.749 -0.929 RESID 188 (W): H 8.536 8.536 8.245 0.291 RESID 189 (M): N 122.532 122.532 121.203 1.329 RESID 189 (M): HA 4.760 4.760 4.719 0.041 RESID 189 (M): C 175.420 175.420 175.233 0.187 RESID 189 (M): CA 53.290 53.290 53.187 0.103 RESID 189 (M): CB 35.040 35.040 36.445 -1.405 RESID 189 (M): H 9.013 9.013 8.794 0.219 RESID 190 (L): N 121.676 121.676 125.010 -3.334 RESID 190 (L): HA 4.631 4.631 4.290 0.341 RESID 190 (L): C 177.510 177.510 176.685 0.825 RESID 190 (L): CA 55.210 55.210 54.965 0.245 RESID 190 (L): CB 41.670 41.670 42.177 -0.507 RESID 190 (L): H 8.566 8.566 8.816 -0.250 RESID 191 (V): N 121.066 121.066 124.832 -3.766 RESID 191 (V): HA 3.686 3.686 3.299 0.387 RESID 191 (V): C 176.318 176.318 176.733 -0.415 RESID 191 (V): CA 64.830 64.830 64.619 0.211 RESID 191 (V): CB 32.090 32.090 31.869 0.222 RESID 191 (V): H 7.817 7.817 8.229 -0.412 RESID 192 (G): N 114.920 114.920 117.431 -2.511 RESID 192 (G): C 174.350 174.350 174.721 -0.371 RESID 192 (G): CA 43.470 43.470 45.300 -1.830 RESID 192 (G): H 8.748 8.748 8.577 0.171 RESID 193 (D): N 121.601 121.601 121.518 0.083 RESID 193 (D): HA 4.329 4.329 4.503 -0.174 RESID 193 (D): C 175.690 175.690 176.813 -1.123 RESID 193 (D): CA 56.310 56.310 55.862 0.448 RESID 193 (D): CB 40.610 40.610 41.588 -0.978 RESID 193 (D): H 8.367 8.367 8.288 0.079 RESID 194 (V): N 112.065 112.065 115.532 -3.467 RESID 194 (V): HA 5.003 5.003 4.612 0.391 RESID 194 (V): C 174.080 174.080 173.604 0.476 RESID 194 (V): CA 58.350 58.350 59.037 -0.687 RESID 194 (V): CB 32.930 32.930 32.384 0.546 RESID 194 (V): H 7.377 7.377 7.482 -0.105 RESID 195 (P): HA 4.711 4.711 4.503 0.208 RESID 195 (P): C 176.920 176.920 177.782 -0.862 RESID 195 (P): CA 63.660 63.660 62.938 0.722 RESID 195 (P): CB 33.210 33.210 32.369 0.841 RESID 196 (W): N 124.195 124.195 127.699 -3.504 RESID 196 (W): HA 4.199 4.199 4.418 -0.219 RESID 196 (W): C 172.670 172.670 175.633 -2.963 RESID 196 (W): CA 61.970 61.970 61.158 0.812 RESID 196 (W): CB 26.790 26.790 27.683 -0.892 RESID 196 (W): H 9.414 9.414 8.841 0.573 RESID 197 (P): HA 4.011 4.011 3.819 0.192 RESID 197 (P): C 179.220 179.220 178.500 0.720 RESID 197 (P): CA 66.040 66.040 66.073 -0.033 RESID 197 (P): CB 30.620 30.620 31.423 -0.803 RESID 198 (M): N 114.813 114.813 116.358 -1.545 RESID 198 (M): HA 4.240 4.240 4.031 0.209 RESID 198 (M): C 178.600 178.600 178.189 0.411 RESID 198 (M): CA 57.610 57.610 59.090 -1.480 RESID 198 (M): CB 32.580 32.580 32.389 0.191 RESID 198 (M): H 6.956 6.956 7.494 -0.538 RESID 199 (F): N 124.744 124.744 122.118 2.626 RESID 199 (F): HA 3.752 3.752 4.227 -0.475 RESID 199 (F): C 176.220 176.220 177.633 -1.413 RESID 199 (F): CA 60.440 60.440 60.638 -0.198 RESID 199 (F): CB 39.420 39.420 39.147 0.273 RESID 199 (F): H 7.852 7.852 8.222 -0.370 RESID 200 (V): N 117.581 117.581 117.677 -0.096 RESID 200 (V): HA 2.725 2.725 2.979 -0.254 RESID 200 (V): C 176.940 176.940 176.486 0.454 RESID 200 (V): CA 66.010 66.010 64.666 1.344 RESID 200 (V): CB 31.020 31.020 30.661 0.359 RESID 200 (V): H 7.538 7.538 7.837 -0.299 RESID 201 (D): N 114.814 114.814 116.201 -1.387 RESID 201 (D): HA 4.419 4.419 4.412 0.007 RESID 201 (D): C 177.150 177.150 177.169 -0.019 RESID 201 (D): CA 56.140 56.140 55.408 0.731 RESID 201 (D): CB 42.100 42.100 41.683 0.417 RESID 201 (D): H 6.829 6.829 7.203 -0.374 RESID 202 (T): N 107.956 107.956 110.095 -2.139 RESID 202 (T): HA 4.409 4.409 4.279 0.130 RESID 202 (T): C 173.950 173.950 175.240 -1.290 RESID 202 (T): CA 61.910 61.910 61.624 0.286 RESID 202 (T): CB 71.870 71.870 69.696 2.174 RESID 202 (T): H 7.317 7.317 7.903 -0.586 RESID 203 (C): N 122.140 122.140 121.521 0.619 RESID 203 (C): HA 4.061 4.061 3.464 0.597 RESID 203 (C): C 174.570 174.570 173.706 0.864 RESID 203 (C): CA 60.400 60.400 59.247 1.153 RESID 203 (C): CB 26.460 26.460 26.848 -0.388 RESID 203 (C): H 7.741 7.741 7.915 -0.174 RESID 204 (K): N 127.007 127.007 125.734 1.273 RESID 204 (K): HA 4.529 4.529 4.408 0.121 RESID 204 (K): C 174.500 174.500 175.920 -1.420 RESID 204 (K): CA 56.450 56.450 56.294 0.156 RESID 204 (K): CB 34.080 34.080 34.739 -0.659 RESID 204 (K): H 9.397 9.397 8.050 1.347 RESID 205 (R): N 116.293 116.293 119.275 -2.982 RESID 205 (R): HA 4.742 4.742 4.675 0.067 RESID 205 (R): C 173.430 173.430 173.616 -0.186 RESID 205 (R): CA 56.330 56.330 55.438 0.892 RESID 205 (R): CB 33.650 33.650 33.709 -0.059 RESID 205 (R): H 7.618 7.618 7.537 0.081 RESID 206 (L): N 121.938 121.938 126.081 -4.143 RESID 206 (L): HA 5.587 5.587 5.157 0.430 RESID 206 (L): C 175.560 175.560 174.078 1.482 RESID 206 (L): CA 54.590 54.590 54.591 -0.001 RESID 206 (L): CB 48.280 48.280 46.398 1.882 RESID 206 (L): H 8.970 8.970 9.121 -0.151 RESID 207 (R): N 123.937 123.937 124.294 -0.357 RESID 207 (R): HA 5.171 5.171 5.155 0.016 RESID 207 (R): C 174.620 174.620 174.174 0.446 RESID 207 (R): CA 54.770 54.770 54.348 0.422 RESID 207 (R): CB 35.230 35.230 33.304 1.926 RESID 207 (R): H 9.493 9.493 8.424 1.069 RESID 208 (L): N 128.458 128.458 124.695 3.763 RESID 208 (L): HA 4.717 4.717 4.606 0.111 RESID 208 (L): C 174.230 174.230 175.338 -1.108 RESID 208 (L): CA 54.370 54.370 54.122 0.248 RESID 208 (L): CB 41.210 41.210 44.057 -2.847 RESID 208 (L): H 9.097 9.097 8.009 1.088 RESID 209 (M): N 123.141 123.141 124.457 -1.316 RESID 209 (M): HA 4.632 4.632 4.456 0.176 RESID 209 (M): C 175.320 175.320 175.625 -0.305 RESID 209 (M): CA 54.090 54.090 54.119 -0.029 RESID 209 (M): CB 35.800 35.800 31.203 4.597 RESID 209 (M): H 8.396 8.396 8.460 -0.064 RESID 210 (K): N 123.892 123.892 123.676 0.216 RESID 210 (K): HA 3.922 3.922 4.588 -0.666 RESID 210 (K): C 177.680 177.680 176.981 0.699 RESID 210 (K): CA 56.710 56.710 55.194 1.516 RESID 210 (K): CB 32.750 32.750 35.394 -2.644 RESID 210 (K): H 9.029 9.029 8.426 0.603 RESID 211 (G): N 112.179 112.179 112.962 -0.783 RESID 211 (G): C 174.650 174.650 175.197 -0.547 RESID 211 (G): CA 46.450 46.450 46.231 0.219 RESID 211 (G): H 8.277 8.277 8.636 -0.359 RESID 212 (S): N 114.048 114.048 117.303 -3.255 RESID 212 (S): HA 4.259 4.259 4.323 -0.064 RESID 212 (S): C 174.810 174.810 175.989 -1.179 RESID 212 (S): CA 58.990 58.990 60.624 -1.634 RESID 212 (S): CB 63.390 63.390 62.568 0.822 RESID 212 (S): H 8.160 8.160 8.060 0.100 RESID 213 (D): N 121.457 121.457 121.868 -0.411 RESID 213 (D): HA 4.593 4.593 4.340 0.253 RESID 213 (D): C 176.150 176.150 176.532 -0.382 RESID 213 (D): CA 54.750 54.750 56.476 -1.726 RESID 213 (D): CB 41.230 41.230 39.390 1.840 RESID 213 (D): H 7.979 7.979 7.850 0.129 RESID 214 (A): N 123.338 123.338 120.399 2.939 RESID 214 (A): HA 4.261 4.261 4.267 -0.006 RESID 214 (A): C 177.420 177.420 177.974 -0.554 RESID 214 (A): CA 52.630 52.630 53.651 -1.021 RESID 214 (A): CB 19.210 19.210 19.578 -0.368 RESID 214 (A): H 7.904 7.904 7.386 0.518 RESID 215 (I): N 118.593 118.593 117.984 0.609 RESID 215 (I): HA 4.057 4.057 4.184 -0.127 RESID 215 (I): C 176.550 176.550 177.911 -1.361 RESID 215 (I): CA 61.650 61.650 62.398 -0.748 RESID 215 (I): CB 38.510 38.510 38.749 -0.239 RESID 215 (I): H 7.709 7.709 7.425 0.284 RESID 216 (G): N 112.445 112.445 107.781 4.664 RESID 216 (G): C 173.280 173.280 174.717 -1.437 RESID 216 (G): CA 45.330 45.330 46.624 -1.294 RESID 216 (G): H 8.297 8.297 8.239 0.058 N HA C CA CB H RESID 108 (E): 5.685 0.350 0.837 -0.124 1.358 0.029 RESID 109 (A): 6.219 0.086 1.503 0.098 -0.260 0.262 RESID 110 (A): 1.554 -0.107 2.236 0.637 -0.667 0.342 RESID 111 (A): 1.273 0.291 1.698 -0.122 -2.277 1.026 RESID 112 (F): -2.177 -0.012 3.002 0.941 -1.382 -0.589 RESID 113 (V): -4.643 -0.345 -0.675 -0.157 0.469 0.197 RESID 114 (K): -4.060 0.018 -0.395 0.493 0.709 0.327 RESID 115 (V): 2.054 -0.325 -0.874 0.569 2.020 0.427 RESID 116 (S): -1.535 -0.051 -1.344 -0.424 0.714 0.008 RESID 117 (M): -3.804 0.002 -0.088 0.255 1.321 0.783 RESID 118 (D): 1.066 -0.286 -1.220 0.757 -1.343 0.496 RESID 119 (G): ----- ----- -0.696 0.141 ----- ----- RESID 120 (A): -3.740 0.154 2.064 -1.762 0.674 0.275 RESID 121 (P): ----- 0.123 ----- -0.795 2.381 ----- RESID 122 (Y): ----- 0.495 1.184 -1.977 -1.967 ----- RESID 123 (L): -3.140 0.294 ----- -0.093 -0.116 1.067 RESID 124 (R): -3.806 ----- 0.627 -1.095 -1.169 0.545 RESID 125 (K): -4.845 0.043 -1.474 0.058 2.018 -0.072 RESID 126 (I): 1.449 -0.016 -1.242 0.643 0.264 0.265 RESID 127 (D): 2.660 -0.456 1.016 -1.498 -1.640 -0.299 RESID 128 (L): -0.328 -0.212 0.312 1.194 0.568 0.113 RESID 129 (R): -4.901 0.262 0.178 -0.860 -0.119 -0.085 RESID 130 (M): -2.380 0.089 -1.195 -1.079 -0.100 0.108 RESID 131 (Y): 1.334 0.118 -0.642 -0.167 3.192 0.254 RESID 132 (K): -7.043 -0.251 -1.009 -2.837 0.592 -0.282 RESID 133 (S): -2.932 -0.524 -1.092 0.416 1.239 -1.152 RESID 134 (Y): -6.400 0.570 2.172 3.049 0.271 0.138 RESID 135 (D): ----- 0.770 0.755 -0.020 0.780 ----- RESID 136 (E): -0.128 0.075 1.369 0.938 1.965 -0.865 RESID 137 (L): -1.631 -0.151 -0.692 -0.576 -0.421 -0.182 RESID 138 (S): 0.856 0.101 0.871 0.548 ----- 0.607 RESID 139 (N): -0.495 0.016 -0.020 0.208 0.280 0.067 RESID 140 (A): -0.091 0.227 1.368 0.309 0.553 -0.499 RESID 141 (L): -0.834 0.083 -0.137 -0.086 0.805 0.304 RESID 142 (S): -1.143 -0.124 -0.271 -0.984 -0.212 -0.094 RESID 143 (N): -2.150 -0.046 -0.814 -0.275 0.569 -0.441 RESID 144 (M): -0.918 -0.149 -1.823 -1.200 1.224 -0.614 RESID 145 (F): -1.868 0.188 ----- -1.273 1.422 -1.176 RESID 147 (S): ----- 0.048 -0.842 -1.314 -0.336 ----- RESID 148 (F): 1.601 0.448 -0.251 -1.846 0.012 -0.231 RESID 149 (T): -0.602 0.652 ----- -1.425 0.331 0.332 RESID 150 (M): -1.764 ----- 1.679 0.571 ----- 0.797 RESID 151 (G): ----- ----- 0.345 0.948 ----- ----- RESID 152 (K): 0.326 0.147 -0.253 -1.398 0.212 -0.412 RESID 153 (H): 4.274 -0.151 1.698 -0.238 2.171 0.549 RESID 154 (G): -5.236 ----- -0.641 0.637 ----- 0.145 RESID 155 (G): ----- ----- -0.678 0.511 ----- ----- RESID 156 (E): 1.036 0.191 -0.535 -1.307 1.470 0.052 RESID 157 (E): 3.447 0.039 -0.104 1.025 0.615 0.684 RESID 158 (G): 2.941 ----- -1.358 -0.139 ----- 0.037 RESID 159 (M): -0.821 0.256 -2.154 -3.144 0.917 0.128 RESID 160 (I): 7.762 -0.002 -0.751 -2.064 0.670 0.766 RESID 161 (D): 4.583 -0.286 -1.785 -0.925 -1.752 0.509 RESID 162 (F): -1.910 -0.125 -0.217 -2.955 -0.524 -0.915 RESID 163 (M): 4.609 0.112 -0.759 -1.267 -0.831 0.569 RESID 164 (N): 0.442 0.090 -1.474 -1.898 0.436 -0.007 RESID 165 (E): 1.856 0.070 -1.424 -1.578 0.609 0.328 RESID 166 (R): 3.342 -0.135 -1.226 1.108 0.615 0.215 RESID 167 (K): -1.764 0.205 -1.474 -3.254 0.634 0.630 RESID 168 (L): 2.707 0.146 -1.159 -1.856 -0.091 0.620 RESID 169 (M): 1.816 0.324 -2.282 -2.683 0.602 0.155 RESID 170 (D): -1.031 0.110 -2.127 -2.267 0.064 -0.143 RESID 171 (L): 0.836 0.196 -1.242 -2.468 -0.164 0.335 RESID 172 (V): 3.829 0.180 -2.145 -2.540 1.264 0.029 RESID 173 (N): 1.797 0.128 -1.478 -2.113 0.202 -0.070 RESID 174 (S): -0.151 -0.374 -0.195 2.491 1.102 -0.463 RESID 175 (W): -2.162 0.101 -0.203 -1.223 0.336 0.346 RESID 176 (D): 3.428 0.189 -0.715 -0.960 -0.632 0.169 RESID 177 (Y): -2.352 0.375 0.379 -1.397 1.333 -0.815 RESID 178 (V): -1.939 0.377 1.513 1.167 0.061 1.431 RESID 179 (P): ----- 0.758 -0.090 -1.593 -0.776 ----- RESID 180 (S): 4.879 0.648 -0.234 0.272 1.768 1.533 RESID 181 (Y): -0.560 0.545 -2.939 0.360 2.254 1.562 RESID 182 (E): 2.350 -1.281 -0.629 -1.527 -1.121 -1.110 RESID 183 (N): 1.966 0.190 1.574 -1.388 -1.014 0.374 RESID 184 (K): 0.026 -0.048 -0.283 0.114 -0.004 -0.193 RESID 185 (D): 0.709 0.212 -0.757 -0.388 0.771 -0.469 RESID 186 (G): -0.248 ----- 0.224 0.362 ----- -0.682 RESID 187 (N): 0.457 0.256 -1.027 0.380 0.576 -1.130 RESID 188 (W): 0.029 0.445 0.172 0.090 -0.929 0.291 RESID 189 (M): 1.329 0.041 0.187 0.103 -1.405 0.219 RESID 190 (L): -3.334 0.341 0.825 0.245 -0.507 -0.250 RESID 191 (V): -3.766 0.387 -0.415 0.211 0.222 -0.412 RESID 192 (G): -2.511 ----- -0.371 -1.830 ----- 0.171 RESID 193 (D): 0.083 -0.174 -1.123 0.448 -0.978 0.079 RESID 194 (V): -3.467 0.391 0.476 -0.687 0.546 -0.105 RESID 195 (P): ----- 0.208 -0.862 0.722 0.841 ----- RESID 196 (W): -3.504 -0.219 -2.963 0.812 -0.892 0.573 RESID 197 (P): ----- 0.192 0.720 -0.033 -0.803 ----- RESID 198 (M): -1.545 0.209 0.411 -1.480 0.191 -0.538 RESID 199 (F): 2.626 -0.475 -1.413 -0.198 0.273 -0.370 RESID 200 (V): -0.096 -0.254 0.454 1.344 0.359 -0.299 RESID 201 (D): -1.387 0.007 -0.019 0.731 0.417 -0.374 RESID 202 (T): -2.139 0.130 -1.290 0.286 2.174 -0.586 RESID 203 (C): 0.619 0.597 0.864 1.153 -0.388 -0.174 RESID 204 (K): 1.273 0.121 -1.420 0.156 -0.659 1.347 RESID 205 (R): -2.982 0.067 -0.186 0.892 -0.059 0.081 RESID 206 (L): -4.143 0.430 1.482 -0.001 1.882 -0.151 RESID 207 (R): -0.357 0.016 0.446 0.422 1.926 1.069 RESID 208 (L): 3.763 0.111 -1.108 0.248 -2.847 1.088 RESID 209 (M): -1.316 0.176 -0.305 -0.029 4.597 -0.064 RESID 210 (K): 0.216 -0.666 0.699 1.516 -2.644 0.603 RESID 211 (G): -0.783 ----- -0.547 0.219 ----- -0.359 RESID 212 (S): -3.255 -0.064 -1.179 -1.634 0.822 0.100 RESID 213 (D): -0.411 0.253 -0.382 -1.726 1.840 0.129 RESID 214 (A): 2.939 -0.006 -0.554 -1.021 -0.368 0.518 RESID 215 (I): 0.609 -0.127 -1.361 -0.748 -0.239 0.284 RESID 216 (G): 4.664 ----- -1.437 -1.294 ----- 0.058 DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 98 Average Difference: 0.176 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 111 Average Difference: -0.088 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 105 Average Difference: 0.291 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 109 Average Difference: 0.408 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 98 Average Difference: -0.295 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 98 Average Difference: -0.101 +/- 0.569 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.116 0.278 RESID 107 (P): C 177.240 177.240 177.000 0.240 RESID 107 (P): CA 63.440 63.440 63.624 -0.184 RESID 107 (P): CB 32.080 32.080 31.989 0.091 RESID 108 (E): N 120.900 120.900 113.923 6.977 RESID 108 (E): HA 4.224 4.224 3.962 0.262 RESID 108 (E): C 176.160 176.160 175.202 0.958 RESID 108 (E): CA 56.640 56.640 57.239 -0.599 RESID 108 (E): CB 29.820 29.820 28.719 1.101 RESID 108 (E): H 8.619 8.619 8.777 -0.158 RESID 109 (A): N 124.933 124.933 117.570 7.363 RESID 109 (A): HA 4.235 4.235 4.302 -0.067 RESID 109 (A): C 177.000 177.000 175.251 1.749 RESID 109 (A): CA 52.330 52.330 52.366 -0.036 RESID 109 (A): CB 19.410 19.410 20.645 -1.235 RESID 109 (A): H 8.177 8.177 7.664 0.513 RESID 110 (A): N 122.832 122.832 121.722 1.110 RESID 110 (A): HA 4.143 4.143 4.363 -0.220 RESID 110 (A): C 176.930 176.930 174.485 2.445 RESID 110 (A): CA 52.450 52.450 51.620 0.830 RESID 110 (A): CB 19.860 19.860 20.258 -0.398 RESID 110 (A): H 8.022 8.022 7.551 0.471 RESID 111 (A): N 126.532 126.532 125.225 1.307 RESID 111 (A): HA 4.499 4.499 4.294 0.205 RESID 111 (A): C 176.030 176.030 175.687 0.343 RESID 111 (A): CA 51.310 51.310 51.032 0.278 RESID 111 (A): CB 19.380 19.380 19.777 -0.397 RESID 111 (A): H 8.447 8.447 7.758 0.689 RESID 112 (F): N 117.718 117.718 116.908 0.810 RESID 112 (F): HA 5.243 5.243 4.988 0.255 RESID 112 (F): C 177.190 177.190 174.140 3.050 RESID 112 (F): CA 57.880 57.880 57.124 0.756 RESID 112 (F): CB 40.400 40.400 41.000 -0.600 RESID 112 (F): H 7.892 7.892 8.423 -0.531 RESID 113 (V): N 118.379 118.379 123.041 -4.662 RESID 113 (V): HA 4.572 4.572 4.903 -0.331 RESID 113 (V): C 174.840 174.840 175.394 -0.554 RESID 113 (V): CA 60.090 60.090 60.530 -0.440 RESID 113 (V): CB 35.480 35.480 35.533 -0.053 RESID 113 (V): H 9.181 9.181 9.117 0.064 RESID 114 (K): N 122.749 122.749 127.257 -4.508 RESID 114 (K): HA 4.932 4.932 4.884 0.048 RESID 114 (K): C 175.590 175.590 175.773 -0.183 RESID 114 (K): CA 56.230 56.230 56.314 -0.084 RESID 114 (K): CB 34.390 34.390 33.708 0.682 RESID 114 (K): H 8.579 8.579 8.193 0.386 RESID 115 (V): N 121.189 121.189 119.253 1.936 RESID 115 (V): HA 5.091 5.091 5.499 -0.408 RESID 115 (V): C 174.010 174.010 175.156 -1.146 RESID 115 (V): CA 60.360 60.360 59.462 0.898 RESID 115 (V): CB 34.430 34.430 32.797 1.633 RESID 115 (V): H 9.029 9.029 8.542 0.487 RESID 116 (S): N 120.227 120.227 121.868 -1.641 RESID 116 (S): HA 5.058 5.058 5.332 -0.274 RESID 116 (S): C 171.710 171.710 172.826 -1.116 RESID 116 (S): CA 56.050 56.050 56.281 -0.231 RESID 116 (S): CB 66.730 66.730 65.847 0.883 RESID 116 (S): H 8.278 8.278 8.347 -0.069 RESID 117 (M): N 122.634 122.634 125.251 -2.617 RESID 117 (M): HA 4.620 4.620 4.669 -0.049 RESID 117 (M): C 174.980 174.980 174.546 0.434 RESID 117 (M): CA 53.960 53.960 54.771 -0.811 RESID 117 (M): CB 35.600 35.600 35.815 -0.215 RESID 117 (M): H 9.327 9.327 8.727 0.600 RESID 118 (D): N 128.529 128.529 126.492 2.037 RESID 118 (D): HA 4.260 4.260 4.645 -0.385 RESID 118 (D): C 176.280 176.280 177.235 -0.955 RESID 118 (D): CA 56.300 56.300 55.541 0.759 RESID 118 (D): CB 40.030 40.030 41.363 -1.333 RESID 118 (D): H 8.371 8.371 7.975 0.396 RESID 119 (G): C 173.272 173.272 173.955 -0.683 RESID 119 (G): CA 45.300 45.300 45.084 0.216 RESID 120 (A): N 123.553 123.553 127.489 -3.936 RESID 120 (A): HA 4.665 4.665 4.515 0.150 RESID 120 (A): C 177.420 177.420 175.592 1.828 RESID 120 (A): CA 49.070 49.070 50.987 -1.917 RESID 120 (A): CB 19.880 19.880 19.153 0.727 RESID 120 (A): H 8.100 8.100 8.008 0.092 RESID 121 (P): HA 4.580 4.580 4.515 0.065 RESID 121 (P): CA 62.530 62.530 63.288 -0.758 RESID 121 (P): CB 34.650 34.650 32.206 2.443 RESID 122 (Y): HA 4.782 4.782 4.926 -0.144 RESID 122 (Y): C 174.700 174.700 173.791 0.909 RESID 122 (Y): CA 56.140 56.140 58.261 -2.121 RESID 122 (Y): CB 39.520 39.520 42.238 -2.718 RESID 123 (L): N 123.240 123.240 125.653 -2.413 RESID 123 (L): HA 5.075 5.075 4.867 0.208 RESID 123 (L): CA 54.530 54.530 54.616 -0.086 RESID 123 (L): CB 44.650 44.650 44.659 -0.009 RESID 123 (L): H 8.654 8.654 8.307 0.347 RESID 124 (R): N 120.697 120.697 123.307 -2.610 RESID 124 (R): C 174.580 174.580 174.063 0.517 RESID 124 (R): CA 53.480 53.480 55.033 -1.553 RESID 124 (R): CB 33.770 33.770 34.299 -0.529 RESID 124 (R): H 8.628 8.628 7.836 0.792 RESID 125 (K): N 120.083 120.083 123.781 -3.698 RESID 125 (K): HA 5.386 5.386 5.037 0.349 RESID 125 (K): C 175.079 175.079 176.548 -1.469 RESID 125 (K): CA 55.480 55.480 55.433 0.047 RESID 125 (K): CB 35.570 35.570 33.589 1.981 RESID 125 (K): H 8.444 8.444 8.405 0.039 RESID 126 (I): N 119.701 119.701 116.912 2.789 RESID 126 (I): HA 4.762 4.762 4.712 0.050 RESID 126 (I): C 172.190 172.190 173.290 -1.100 RESID 126 (I): CA 59.740 59.740 59.061 0.679 RESID 126 (I): CB 42.850 42.850 42.422 0.427 RESID 126 (I): H 9.072 9.072 8.882 0.190 RESID 127 (D): N 124.216 124.216 122.338 1.878 RESID 127 (D): HA 4.691 4.691 4.950 -0.259 RESID 127 (D): C 177.490 177.490 175.247 2.243 RESID 127 (D): CA 51.650 51.650 53.220 -1.570 RESID 127 (D): CB 40.650 40.650 42.914 -2.264 RESID 127 (D): H 8.536 8.536 8.879 -0.343 RESID 128 (L): N 123.495 123.495 123.456 0.039 RESID 128 (L): HA 4.251 4.251 4.495 -0.244 RESID 128 (L): C 178.320 178.320 177.731 0.589 RESID 128 (L): CA 57.640 57.640 56.339 1.301 RESID 128 (L): CB 42.650 42.650 42.503 0.147 RESID 128 (L): H 8.824 8.824 8.609 0.215 RESID 129 (R): N 113.196 113.196 118.383 -5.187 RESID 129 (R): HA 4.244 4.244 4.128 0.116 RESID 129 (R): C 177.870 177.870 177.947 -0.077 RESID 129 (R): CA 57.520 57.520 58.312 -0.792 RESID 129 (R): CB 29.070 29.070 29.384 -0.314 RESID 129 (R): H 8.187 8.187 8.223 -0.036 RESID 130 (M): N 115.476 115.476 115.802 -0.326 RESID 130 (M): HA 4.076 4.076 3.962 0.114 RESID 130 (M): C 174.890 174.890 176.126 -1.236 RESID 130 (M): CA 55.880 55.880 56.829 -0.949 RESID 130 (M): CB 31.830 31.830 32.238 -0.408 RESID 130 (M): H 7.441 7.441 7.359 0.082 RESID 131 (Y): N 118.377 118.377 115.512 2.865 RESID 131 (Y): HA 4.818 4.818 4.678 0.140 RESID 131 (Y): C 174.610 174.610 174.970 -0.360 RESID 131 (Y): CA 56.410 56.410 56.416 -0.006 RESID 131 (Y): CB 41.180 41.180 37.135 4.045 RESID 131 (Y): H 7.458 7.458 7.210 0.248 RESID 132 (K): N 115.547 115.547 121.977 -6.430 RESID 132 (K): HA 4.331 4.331 4.578 -0.247 RESID 132 (K): C 174.910 174.910 176.362 -1.452 RESID 132 (K): CA 54.940 54.940 57.759 -2.819 RESID 132 (K): CB 33.960 33.960 33.330 0.630 RESID 132 (K): H 8.515 8.515 8.725 -0.210 RESID 133 (S): N 109.450 109.450 111.323 -1.873 RESID 133 (S): HA 3.386 3.386 3.796 -0.410 RESID 133 (S): C 173.020 173.020 173.827 -0.807 RESID 133 (S): CA 55.890 55.890 54.752 1.138 RESID 133 (S): CB 65.880 65.880 65.023 0.857 RESID 133 (S): H 6.309 6.309 7.462 -1.153 RESID 134 (Y): N 118.207 118.207 123.659 -5.452 RESID 134 (Y): HA 4.124 4.124 3.524 0.600 RESID 134 (Y): C 178.240 178.240 176.116 2.124 RESID 134 (Y): CA 62.280 62.280 59.578 2.702 RESID 134 (Y): CB 37.580 37.580 37.208 0.372 RESID 134 (Y): H 8.096 8.096 8.137 -0.041 RESID 135 (D): HA 4.375 4.375 3.742 0.633 RESID 135 (D): C 178.480 178.480 177.878 0.602 RESID 135 (D): CA 57.490 57.490 56.696 0.794 RESID 135 (D): CB 40.200 40.200 39.969 0.231 RESID 136 (E): N 119.614 119.614 118.967 0.647 RESID 136 (E): HA 3.995 3.995 4.004 -0.009 RESID 136 (E): C 179.910 179.910 178.041 1.869 RESID 136 (E): CA 59.450 59.450 58.033 1.417 RESID 136 (E): CB 30.680 30.680 29.291 1.389 RESID 136 (E): H 7.486 7.486 7.322 0.164 RESID 137 (L): N 120.713 120.713 123.280 -2.567 RESID 137 (L): HA 3.458 3.458 3.900 -0.442 RESID 137 (L): C 177.670 177.670 178.103 -0.433 RESID 137 (L): CA 57.720 57.720 58.032 -0.312 RESID 137 (L): CB 41.520 41.520 41.497 0.023 RESID 137 (L): H 7.701 7.701 8.247 -0.546 RESID 138 (S): N 114.723 114.723 114.198 0.525 RESID 138 (S): HA 4.017 4.017 3.924 0.093 RESID 138 (S): C 177.685 177.685 176.697 0.988 RESID 138 (S): CA 62.550 62.550 61.586 0.964 RESID 138 (S): H 8.792 8.792 8.272 0.520 RESID 139 (N): N 119.177 119.177 121.438 -2.261 RESID 139 (N): HA 4.378 4.378 4.376 0.002 RESID 139 (N): C 177.141 177.141 177.295 -0.154 RESID 139 (N): CA 56.490 56.490 56.572 -0.081 RESID 139 (N): CB 38.750 38.750 38.308 0.442 RESID 139 (N): H 7.670 7.670 7.347 0.323 RESID 140 (A): N 122.872 122.872 122.904 -0.032 RESID 140 (A): HA 4.183 4.183 3.960 0.223 RESID 140 (A): C 181.080 181.080 179.687 1.393 RESID 140 (A): CA 55.290 55.290 54.806 0.484 RESID 140 (A): CB 18.420 18.420 17.867 0.553 RESID 140 (A): H 7.728 7.728 8.145 -0.417 RESID 141 (L): N 118.281 118.281 119.216 -0.935 RESID 141 (L): HA 4.135 4.135 4.080 0.055 RESID 141 (L): C 178.750 178.750 179.223 -0.473 RESID 141 (L): CA 57.920 57.920 57.917 0.003 RESID 141 (L): CB 41.670 41.670 41.350 0.320 RESID 141 (L): H 8.666 8.666 8.477 0.189 RESID 142 (S): N 113.847 113.847 114.824 -0.977 RESID 142 (S): HA 3.812 3.812 4.091 -0.279 RESID 142 (S): C 176.751 176.751 177.241 -0.490 RESID 142 (S): CA 61.100 61.100 61.956 -0.856 RESID 142 (S): CB 62.470 62.470 62.931 -0.461 RESID 142 (S): H 8.056 8.056 8.609 -0.553 RESID 143 (N): N 118.644 118.644 120.379 -1.735 RESID 143 (N): HA 4.575 4.575 4.694 -0.119 RESID 143 (N): C 177.294 177.294 177.717 -0.423 RESID 143 (N): CA 55.410 55.410 56.044 -0.634 RESID 143 (N): CB 39.080 39.080 38.825 0.255 RESID 143 (N): H 7.667 7.667 7.786 -0.119 RESID 144 (M): N 118.846 118.846 118.710 0.136 RESID 144 (M): HA 4.104 4.104 4.328 -0.224 RESID 144 (M): C 176.950 176.950 179.398 -2.448 RESID 144 (M): CA 58.520 58.520 59.248 -0.728 RESID 144 (M): CB 34.110 34.110 33.172 0.938 RESID 144 (M): H 7.990 7.990 8.570 -0.580 RESID 145 (F): N 117.300 117.300 119.949 -2.649 RESID 145 (F): HA 4.626 4.626 4.407 0.219 RESID 145 (F): CA 59.540 59.540 60.661 -1.121 RESID 145 (F): CB 39.550 39.550 38.183 1.367 RESID 145 (F): H 7.940 7.940 8.999 -1.059 RESID 147 (S): HA 4.307 4.307 4.341 -0.034 RESID 147 (S): C 175.150 175.150 175.543 -0.393 RESID 147 (S): CA 60.140 60.140 60.842 -0.702 RESID 147 (S): CB 62.920 62.920 62.589 0.331 RESID 148 (F): N 120.870 120.870 121.556 -0.686 RESID 148 (F): HA 4.614 4.614 4.280 0.334 RESID 148 (F): C 176.465 176.465 175.724 0.741 RESID 148 (F): CA 58.970 58.970 60.554 -1.584 RESID 148 (F): CB 39.460 39.460 39.326 0.134 RESID 148 (F): H 7.904 7.904 7.590 0.314 RESID 149 (T): N 112.117 112.117 107.898 4.219 RESID 149 (T): HA 4.567 4.567 3.984 0.583 RESID 149 (T): CA 62.610 62.610 61.170 1.440 RESID 149 (T): CB 69.690 69.690 69.668 0.022 RESID 149 (T): H 7.948 7.948 7.470 0.478 RESID 150 (M): N 120.760 120.760 121.912 -1.152 RESID 150 (M): C 176.360 176.360 174.416 1.944 RESID 150 (M): CA 56.440 56.440 54.712 1.728 RESID 150 (M): H 8.117 8.117 7.450 0.667 RESID 151 (G): C 173.990 173.990 173.562 0.428 RESID 151 (G): CA 45.410 45.410 45.109 0.300 RESID 152 (K): N 120.290 120.290 118.471 1.819 RESID 152 (K): HA 4.267 4.267 4.044 0.223 RESID 152 (K): C 176.328 176.328 176.479 -0.151 RESID 152 (K): CA 56.170 56.170 57.211 -1.041 RESID 152 (K): CB 33.060 33.060 32.768 0.292 RESID 152 (K): H 8.022 8.022 8.343 -0.321 RESID 153 (H): N 120.620 120.620 117.766 2.854 RESID 153 (H): HA 4.457 4.457 4.688 -0.231 RESID 153 (H): C 176.610 176.610 174.357 2.253 RESID 153 (H): CA 55.940 55.940 55.313 0.627 RESID 153 (H): CB 32.920 32.920 30.986 1.934 RESID 153 (H): H 8.339 8.339 7.887 0.452 RESID 154 (G): N 109.040 109.040 111.132 -2.092 RESID 154 (G): C 174.030 174.030 173.959 0.071 RESID 154 (G): CA 45.500 45.500 45.522 -0.022 RESID 154 (G): H 8.131 8.131 8.295 -0.164 RESID 155 (G): C 174.370 174.370 175.270 -0.900 RESID 155 (G): CA 45.438 45.438 44.770 0.668 RESID 156 (E): N 120.753 120.753 122.904 -2.151 RESID 156 (E): HA 4.263 4.263 4.005 0.258 RESID 156 (E): C 176.850 176.850 177.518 -0.668 RESID 156 (E): CA 57.000 57.000 58.273 -1.273 RESID 156 (E): CB 30.150 30.150 29.391 0.759 RESID 156 (E): H 8.435 8.435 8.613 -0.178 RESID 157 (E): N 121.287 121.287 118.694 2.593 RESID 157 (E): HA 4.195 4.195 4.095 0.100 RESID 157 (E): C 177.050 177.050 177.179 -0.129 RESID 157 (E): CA 57.260 57.260 56.780 0.480 RESID 157 (E): CB 29.960 29.960 29.578 0.383 RESID 157 (E): H 8.612 8.612 8.240 0.372 RESID 158 (G): N 109.340 109.340 104.774 4.566 RESID 158 (G): C 174.230 174.230 175.204 -0.974 RESID 158 (G): CA 45.410 45.410 45.094 0.316 RESID 158 (G): H 8.358 8.358 8.009 0.349 RESID 159 (M): N 119.686 119.686 120.573 -0.887 RESID 159 (M): HA 4.495 4.495 4.222 0.273 RESID 159 (M): C 176.290 176.290 178.381 -2.091 RESID 159 (M): CA 55.630 55.630 59.127 -3.497 RESID 159 (M): CB 32.930 32.930 32.251 0.679 RESID 159 (M): H 8.075 8.075 7.872 0.203 RESID 160 (I): N 121.601 121.601 113.141 8.460 RESID 160 (I): HA 4.056 4.056 4.030 0.026 RESID 160 (I): C 175.770 175.770 176.580 -0.810 RESID 160 (I): CA 61.500 61.500 64.097 -2.597 RESID 160 (I): CB 38.760 38.760 37.795 0.965 RESID 160 (I): H 8.103 8.103 7.487 0.616 RESID 161 (D): N 123.441 123.441 119.374 4.067 RESID 161 (D): HA 4.601 4.601 4.749 -0.148 RESID 161 (D): C 176.330 176.330 176.738 -0.408 RESID 161 (D): CA 54.270 54.270 54.937 -0.667 RESID 161 (D): CB 41.020 41.020 41.862 -0.842 RESID 161 (D): H 8.308 8.308 7.834 0.474 RESID 162 (F): N 120.739 120.739 120.317 0.422 RESID 162 (F): HA 4.477 4.477 4.940 -0.463 RESID 162 (F): C 176.250 176.250 175.744 0.506 RESID 162 (F): CA 58.840 58.840 59.656 -0.816 RESID 162 (F): CB 39.180 39.180 41.131 -1.951 RESID 162 (F): H 8.120 8.120 8.373 -0.253 RESID 163 (M): N 119.679 119.679 116.440 3.239 RESID 163 (M): HA 4.318 4.318 4.178 0.140 RESID 163 (M): C 176.360 176.360 177.177 -0.817 RESID 163 (M): CA 56.250 56.250 57.881 -1.631 RESID 163 (M): CB 32.050 32.050 32.945 -0.895 RESID 163 (M): H 8.238 8.238 7.562 0.676 RESID 164 (N): N 118.520 118.520 118.324 0.196 RESID 164 (N): HA 4.600 4.600 4.386 0.214 RESID 164 (N): C 175.490 175.490 176.511 -1.021 RESID 164 (N): CA 53.950 53.950 56.847 -2.897 RESID 164 (N): CB 38.830 38.830 38.907 -0.077 RESID 164 (N): H 8.106 8.106 8.463 -0.357 RESID 165 (E): N 120.721 120.721 118.625 2.096 RESID 165 (E): HA 4.171 4.171 4.113 0.058 RESID 165 (E): C 176.863 176.863 178.232 -1.369 RESID 165 (E): CA 57.540 57.540 58.895 -1.355 RESID 165 (E): CB 30.010 30.010 29.046 0.964 RESID 165 (E): H 8.363 8.363 8.257 0.106 RESID 166 (R): N 120.810 120.810 117.458 3.352 RESID 166 (R): HA 4.216 4.216 4.354 -0.138 RESID 166 (R): C 176.650 176.650 177.825 -1.175 RESID 166 (R): CA 56.920 56.920 55.804 1.116 RESID 166 (R): CB 30.240 30.240 29.637 0.603 RESID 166 (R): H 8.204 8.204 7.916 0.288 RESID 167 (K): N 121.032 121.032 122.856 -1.824 RESID 167 (K): HA 4.247 4.247 4.031 0.216 RESID 167 (K): C 176.970 176.970 178.515 -1.545 RESID 167 (K): CA 56.910 56.910 60.192 -3.282 RESID 167 (K): CB 32.710 32.710 32.095 0.615 RESID 167 (K): H 8.165 8.165 7.654 0.511 RESID 168 (L): N 121.735 121.735 119.180 2.555 RESID 168 (L): HA 4.242 4.242 4.124 0.118 RESID 168 (L): C 177.810 177.810 179.090 -1.280 RESID 168 (L): CA 56.230 56.230 58.175 -1.945 RESID 168 (L): CB 41.920 41.920 41.968 -0.048 RESID 168 (L): H 8.134 8.134 7.582 0.552 RESID 169 (M): N 118.827 118.827 116.745 2.082 RESID 169 (M): HA 4.370 4.370 4.134 0.236 RESID 169 (M): C 176.250 176.250 178.917 -2.667 RESID 169 (M): CA 56.220 56.220 57.023 -0.802 RESID 169 (M): CB 32.680 32.680 31.185 1.495 RESID 169 (M): H 8.166 8.166 7.993 0.173 RESID 170 (D): N 120.092 120.092 121.298 -1.206 RESID 170 (D): HA 4.560 4.560 4.451 0.109 RESID 170 (D): C 176.460 176.460 178.812 -2.352 RESID 170 (D): CA 55.080 55.080 57.322 -2.242 RESID 170 (D): CB 40.960 40.960 40.925 0.035 RESID 170 (D): H 8.103 8.103 8.368 -0.265 RESID 171 (L): N 121.430 121.430 120.805 0.625 RESID 171 (L): HA 4.276 4.276 4.074 0.202 RESID 171 (L): C 177.690 177.690 178.907 -1.217 RESID 171 (L): CA 55.750 55.750 57.993 -2.243 RESID 171 (L): CB 42.300 42.300 42.516 -0.216 RESID 171 (L): H 7.978 7.978 7.619 0.359 RESID 172 (V): N 119.177 119.177 115.231 3.946 RESID 172 (V): HA 3.951 3.951 3.839 0.112 RESID 172 (V): C 176.170 176.170 178.350 -2.180 RESID 172 (V): CA 63.200 63.200 66.126 -2.926 RESID 172 (V): CB 32.450 32.450 31.015 1.435 RESID 172 (V): H 7.961 7.961 7.942 0.019 RESID 173 (N): N 120.385 120.385 118.688 1.697 RESID 173 (N): HA 4.636 4.636 4.518 0.118 RESID 173 (N): C 175.410 175.410 176.662 -1.252 RESID 173 (N): CA 53.490 53.490 55.472 -1.982 RESID 173 (N): CB 38.900 38.900 38.896 0.004 RESID 173 (N): H 8.314 8.314 8.498 -0.184 RESID 174 (S): N 115.710 115.710 116.190 -0.480 RESID 174 (S): HA 4.325 4.325 4.744 -0.419 RESID 174 (S): C 174.030 174.030 174.034 -0.004 RESID 174 (S): CA 58.800 58.800 55.815 2.985 RESID 174 (S): CB 63.730 63.730 61.944 1.786 RESID 174 (S): H 8.095 8.095 8.670 -0.575 RESID 175 (W): N 122.048 122.048 125.097 -3.049 RESID 175 (W): HA 4.790 4.790 4.807 -0.017 RESID 175 (W): C 175.660 175.660 175.970 -0.310 RESID 175 (W): CA 57.240 57.240 58.492 -1.252 RESID 175 (W): CB 29.440 29.440 29.252 0.188 RESID 175 (W): H 7.990 7.990 7.773 0.217 RESID 176 (D): N 122.594 122.594 118.775 3.819 RESID 176 (D): HA 4.620 4.620 4.415 0.205 RESID 176 (D): C 175.110 175.110 175.490 -0.380 RESID 176 (D): CA 54.080 54.080 54.568 -0.488 RESID 176 (D): CB 40.600 40.600 41.283 -0.683 RESID 176 (D): H 8.115 8.115 7.894 0.221 RESID 177 (Y): N 117.300 117.300 119.985 -2.685 RESID 177 (Y): HA 4.815 4.815 4.395 0.420 RESID 177 (Y): C 174.950 174.950 174.727 0.223 RESID 177 (Y): CA 57.240 57.240 59.109 -1.869 RESID 177 (Y): CB 41.000 41.000 39.117 1.883 RESID 177 (Y): H 7.045 7.045 7.879 -0.834 RESID 178 (V): N 120.189 120.189 119.684 0.505 RESID 178 (V): HA 4.660 4.660 4.404 0.256 RESID 178 (V): C 174.880 174.880 173.877 1.003 RESID 178 (V): CA 58.720 58.720 57.350 1.370 RESID 178 (V): CB 35.020 35.020 33.224 1.796 RESID 178 (V): H 9.283 9.283 8.021 1.262 RESID 179 (P): HA 5.216 5.216 4.547 0.669 RESID 179 (P): C 175.260 175.260 175.864 -0.604 RESID 179 (P): CA 62.400 62.400 63.122 -0.722 RESID 179 (P): CB 31.300 31.300 32.334 -1.034 RESID 180 (S): N 121.727 121.727 116.804 4.923 RESID 180 (S): HA 5.673 5.673 5.260 0.413 RESID 180 (S): C 172.380 172.380 172.736 -0.356 RESID 180 (S): CA 57.200 57.200 57.485 -0.285 RESID 180 (S): CB 67.500 67.500 65.625 1.875 RESID 180 (S): H 9.473 9.473 8.059 1.414 RESID 181 (Y): N 120.791 120.791 124.086 -3.295 RESID 181 (Y): HA 5.823 5.823 5.112 0.711 RESID 181 (Y): C 170.720 170.720 173.170 -2.450 RESID 181 (Y): CA 55.720 55.720 56.005 -0.285 RESID 181 (Y): CB 42.660 42.660 40.634 2.026 RESID 181 (Y): H 10.038 10.038 9.605 0.433 RESID 182 (E): N 123.435 123.435 120.503 2.932 RESID 182 (E): HA 3.771 3.771 4.512 -0.741 RESID 182 (E): C 176.220 176.220 175.899 0.321 RESID 182 (E): CA 52.820 52.820 53.465 -0.645 RESID 182 (E): CB 31.480 31.480 32.703 -1.223 RESID 182 (E): H 7.688 7.688 8.788 -1.100 RESID 183 (N): N 125.467 125.467 123.093 2.374 RESID 183 (N): HA 5.245 5.245 4.954 0.291 RESID 183 (N): C 177.730 177.730 175.975 1.755 RESID 183 (N): CA 50.570 50.570 51.565 -0.995 RESID 183 (N): CB 39.530 39.530 40.899 -1.369 RESID 183 (N): H 8.344 8.344 7.644 0.700 RESID 184 (K): N 117.274 117.274 117.401 -0.127 RESID 184 (K): HA 3.884 3.884 3.900 -0.016 RESID 184 (K): C 176.600 176.600 176.662 -0.062 RESID 184 (K): CA 58.990 58.990 59.268 -0.278 RESID 184 (K): CB 32.080 32.080 31.649 0.431 RESID 184 (K): H 8.111 8.111 8.361 -0.250 RESID 185 (D): N 117.703 117.703 118.624 -0.921 RESID 185 (D): HA 4.665 4.665 4.388 0.277 RESID 185 (D): C 176.030 176.030 176.920 -0.890 RESID 185 (D): CA 54.650 54.650 54.553 0.097 RESID 185 (D): CB 41.540 41.540 40.797 0.743 RESID 185 (D): H 7.415 7.415 7.523 -0.108 RESID 186 (G): N 107.505 107.505 107.614 -0.109 RESID 186 (G): C 173.700 173.700 173.141 0.559 RESID 186 (G): CA 45.170 45.170 44.604 0.566 RESID 186 (G): H 8.061 8.061 8.698 -0.637 RESID 187 (N): N 118.100 118.100 117.362 0.738 RESID 187 (N): HA 4.937 4.937 4.630 0.307 RESID 187 (N): C 173.730 173.730 174.370 -0.640 RESID 187 (N): CA 52.180 52.180 51.617 0.563 RESID 187 (N): CB 40.390 40.390 40.411 -0.021 RESID 187 (N): H 7.548 7.548 8.676 -1.128 RESID 188 (W): N 121.730 121.730 121.195 0.535 RESID 188 (W): HA 5.152 5.152 4.806 0.346 RESID 188 (W): C 176.260 176.260 176.061 0.199 RESID 188 (W): CA 56.840 56.840 56.376 0.465 RESID 188 (W): CB 29.820 29.820 31.055 -1.235 RESID 188 (W): H 8.536 8.536 8.142 0.394 RESID 189 (M): N 122.532 122.532 122.087 0.445 RESID 189 (M): HA 4.760 4.760 4.885 -0.125 RESID 189 (M): C 175.420 175.420 174.863 0.557 RESID 189 (M): CA 53.290 53.290 53.364 -0.074 RESID 189 (M): CB 35.040 35.040 37.649 -2.609 RESID 189 (M): H 9.013 9.013 9.007 0.006 RESID 190 (L): N 121.676 121.676 125.173 -3.497 RESID 190 (L): HA 4.631 4.631 4.600 0.031 RESID 190 (L): C 177.510 177.510 176.874 0.636 RESID 190 (L): CA 55.210 55.210 54.969 0.241 RESID 190 (L): CB 41.670 41.670 43.136 -1.466 RESID 190 (L): H 8.566 8.566 9.014 -0.448 RESID 191 (V): N 121.066 121.066 127.009 -5.943 RESID 191 (V): HA 3.686 3.686 4.080 -0.394 RESID 191 (V): C 176.318 176.318 176.763 -0.445 RESID 191 (V): CA 64.830 64.830 64.789 0.041 RESID 191 (V): CB 32.090 32.090 32.374 -0.284 RESID 191 (V): H 7.817 7.817 8.093 -0.276 RESID 192 (G): N 114.920 114.920 116.083 -1.163 RESID 192 (G): C 174.350 174.350 174.612 -0.262 RESID 192 (G): CA 43.470 43.470 45.395 -1.925 RESID 192 (G): H 8.748 8.748 8.805 -0.057 RESID 193 (D): N 121.601 121.601 121.810 -0.209 RESID 193 (D): HA 4.329 4.329 4.575 -0.246 RESID 193 (D): C 175.690 175.690 176.897 -1.207 RESID 193 (D): CA 56.310 56.310 55.939 0.371 RESID 193 (D): CB 40.610 40.610 41.744 -1.134 RESID 193 (D): H 8.367 8.367 8.430 -0.063 RESID 194 (V): N 112.065 112.065 116.076 -4.011 RESID 194 (V): HA 5.003 5.003 4.670 0.333 RESID 194 (V): C 174.080 174.080 173.805 0.275 RESID 194 (V): CA 58.350 58.350 59.147 -0.797 RESID 194 (V): CB 32.930 32.930 32.163 0.766 RESID 194 (V): H 7.377 7.377 7.659 -0.282 RESID 195 (P): HA 4.711 4.711 4.356 0.355 RESID 195 (P): C 176.920 176.920 177.160 -0.240 RESID 195 (P): CA 63.660 63.660 63.340 0.320 RESID 195 (P): CB 33.210 33.210 32.551 0.659 RESID 196 (W): N 124.195 124.195 122.256 1.939 RESID 196 (W): HA 4.199 4.199 4.720 -0.521 RESID 196 (W): C 172.670 172.670 175.544 -2.874 RESID 196 (W): CA 61.970 61.970 61.350 0.620 RESID 196 (W): CB 26.790 26.790 27.444 -0.654 RESID 196 (W): H 9.414 9.414 8.897 0.517 RESID 197 (P): HA 4.011 4.011 3.944 0.067 RESID 197 (P): C 179.220 179.220 178.272 0.948 RESID 197 (P): CA 66.040 66.040 65.883 0.157 RESID 197 (P): CB 30.620 30.620 31.102 -0.481 RESID 198 (M): N 114.813 114.813 114.400 0.413 RESID 198 (M): HA 4.240 4.240 4.235 0.005 RESID 198 (M): C 178.600 178.600 178.098 0.502 RESID 198 (M): CA 57.610 57.610 57.243 0.367 RESID 198 (M): CB 32.580 32.580 31.436 1.144 RESID 198 (M): H 6.956 6.956 7.986 -1.030 RESID 199 (F): N 124.744 124.744 122.336 2.408 RESID 199 (F): HA 3.752 3.752 4.006 -0.254 RESID 199 (F): C 176.220 176.220 177.953 -1.733 RESID 199 (F): CA 60.440 60.440 61.728 -1.288 RESID 199 (F): CB 39.420 39.420 38.732 0.688 RESID 199 (F): H 7.852 7.852 7.678 0.174 RESID 200 (V): N 117.581 117.581 117.681 -0.100 RESID 200 (V): HA 2.725 2.725 3.371 -0.646 RESID 200 (V): C 176.940 176.940 176.260 0.680 RESID 200 (V): CA 66.010 66.010 65.082 0.928 RESID 200 (V): CB 31.020 31.020 31.450 -0.430 RESID 200 (V): H 7.538 7.538 8.045 -0.507 RESID 201 (D): N 114.814 114.814 117.938 -3.124 RESID 201 (D): HA 4.419 4.419 4.497 -0.078 RESID 201 (D): C 177.150 177.150 177.418 -0.268 RESID 201 (D): CA 56.140 56.140 56.101 0.039 RESID 201 (D): CB 42.100 42.100 41.232 0.868 RESID 201 (D): H 6.829 6.829 7.553 -0.724 RESID 202 (T): N 107.956 107.956 110.566 -2.610 RESID 202 (T): HA 4.409 4.409 4.450 -0.041 RESID 202 (T): C 173.950 173.950 175.293 -1.343 RESID 202 (T): CA 61.910 61.910 61.370 0.540 RESID 202 (T): CB 71.870 71.870 70.210 1.660 RESID 202 (T): H 7.317 7.317 8.130 -0.813 RESID 203 (C): N 122.140 122.140 122.356 -0.216 RESID 203 (C): HA 4.061 4.061 4.086 -0.025 RESID 203 (C): C 174.570 174.570 174.219 0.351 RESID 203 (C): CA 60.400 60.400 59.438 0.962 RESID 203 (C): CB 26.460 26.460 26.480 -0.020 RESID 203 (C): H 7.741 7.741 8.192 -0.451 RESID 204 (K): N 127.007 127.007 124.778 2.229 RESID 204 (K): HA 4.529 4.529 4.520 0.009 RESID 204 (K): C 174.500 174.500 175.837 -1.337 RESID 204 (K): CA 56.450 56.450 56.663 -0.212 RESID 204 (K): CB 34.080 34.080 35.139 -1.058 RESID 204 (K): H 9.397 9.397 8.214 1.183 RESID 205 (R): N 116.293 116.293 119.376 -3.083 RESID 205 (R): HA 4.742 4.742 4.688 0.054 RESID 205 (R): C 173.430 173.430 173.659 -0.229 RESID 205 (R): CA 56.330 56.330 55.288 1.042 RESID 205 (R): CB 33.650 33.650 33.810 -0.160 RESID 205 (R): H 7.618 7.618 7.515 0.103 RESID 206 (L): N 121.938 121.938 126.149 -4.211 RESID 206 (L): HA 5.587 5.587 5.090 0.497 RESID 206 (L): C 175.560 175.560 173.858 1.702 RESID 206 (L): CA 54.590 54.590 53.715 0.875 RESID 206 (L): CB 48.280 48.280 46.181 2.099 RESID 206 (L): H 8.970 8.970 9.007 -0.037 RESID 207 (R): N 123.937 123.937 123.525 0.412 RESID 207 (R): HA 5.171 5.171 5.203 -0.032 RESID 207 (R): C 174.620 174.620 174.718 -0.098 RESID 207 (R): CA 54.770 54.770 54.599 0.172 RESID 207 (R): CB 35.230 35.230 33.035 2.195 RESID 207 (R): H 9.493 9.493 8.337 1.156 RESID 208 (L): N 128.458 128.458 124.057 4.401 RESID 208 (L): HA 4.717 4.717 4.512 0.205 RESID 208 (L): C 174.230 174.230 176.364 -2.134 RESID 208 (L): CA 54.370 54.370 54.606 -0.236 RESID 208 (L): CB 41.210 41.210 43.014 -1.804 RESID 208 (L): H 9.097 9.097 7.954 1.143 RESID 209 (M): N 123.141 123.141 120.724 2.417 RESID 209 (M): HA 4.632 4.632 4.582 0.050 RESID 209 (M): C 175.320 175.320 175.618 -0.298 RESID 209 (M): CA 54.090 54.090 55.119 -1.029 RESID 209 (M): CB 35.800 35.800 32.936 2.864 RESID 209 (M): H 8.396 8.396 8.340 0.056 RESID 210 (K): N 123.892 123.892 123.702 0.190 RESID 210 (K): HA 3.922 3.922 4.560 -0.638 RESID 210 (K): C 177.680 177.680 176.740 0.940 RESID 210 (K): CA 56.710 56.710 55.130 1.580 RESID 210 (K): CB 32.750 32.750 35.410 -2.660 RESID 210 (K): H 9.029 9.029 8.551 0.478 RESID 211 (G): N 112.179 112.179 112.159 0.020 RESID 211 (G): C 174.650 174.650 175.071 -0.421 RESID 211 (G): CA 46.450 46.450 45.791 0.659 RESID 211 (G): H 8.277 8.277 8.342 -0.065 RESID 212 (S): N 114.048 114.048 117.057 -3.009 RESID 212 (S): HA 4.259 4.259 4.297 -0.038 RESID 212 (S): C 174.810 174.810 175.874 -1.064 RESID 212 (S): CA 58.990 58.990 60.578 -1.588 RESID 212 (S): CB 63.390 63.390 62.627 0.763 RESID 212 (S): H 8.160 8.160 7.962 0.198 RESID 213 (D): N 121.457 121.457 121.937 -0.480 RESID 213 (D): HA 4.593 4.593 4.352 0.241 RESID 213 (D): C 176.150 176.150 176.599 -0.449 RESID 213 (D): CA 54.750 54.750 56.476 -1.726 RESID 213 (D): CB 41.230 41.230 39.404 1.825 RESID 213 (D): H 7.979 7.979 7.818 0.161 RESID 214 (A): N 123.338 123.338 120.263 3.075 RESID 214 (A): HA 4.261 4.261 4.321 -0.060 RESID 214 (A): C 177.420 177.420 177.987 -0.567 RESID 214 (A): CA 52.630 52.630 53.289 -0.659 RESID 214 (A): CB 19.210 19.210 19.491 -0.281 RESID 214 (A): H 7.904 7.904 7.512 0.392 RESID 215 (I): N 118.593 118.593 117.883 0.710 RESID 215 (I): HA 4.057 4.057 4.158 -0.101 RESID 215 (I): C 176.550 176.550 177.855 -1.305 RESID 215 (I): CA 61.650 61.650 62.589 -0.939 RESID 215 (I): CB 38.510 38.510 38.817 -0.307 RESID 215 (I): H 7.709 7.709 7.662 0.047 RESID 216 (G): N 112.445 112.445 107.722 4.723 RESID 216 (G): C 173.280 173.280 174.657 -1.377 RESID 216 (G): CA 45.330 45.330 46.611 -1.281 RESID 216 (G): H 8.297 8.297 8.278 0.019 N HA C CA CB H RESID 108 (E): 6.977 0.262 0.958 -0.599 1.101 -0.158 RESID 109 (A): 7.363 -0.067 1.749 -0.036 -1.235 0.513 RESID 110 (A): 1.110 -0.220 2.445 0.830 -0.398 0.471 RESID 111 (A): 1.307 0.205 0.343 0.278 -0.397 0.689 RESID 112 (F): 0.810 0.255 3.050 0.756 -0.600 -0.531 RESID 113 (V): -4.662 -0.331 -0.554 -0.440 -0.053 0.064 RESID 114 (K): -4.508 0.048 -0.183 -0.084 0.682 0.386 RESID 115 (V): 1.936 -0.408 -1.146 0.898 1.633 0.487 RESID 116 (S): -1.641 -0.274 -1.116 -0.231 0.883 -0.069 RESID 117 (M): -2.617 -0.049 0.434 -0.811 -0.215 0.600 RESID 118 (D): 2.037 -0.385 -0.955 0.759 -1.333 0.396 RESID 119 (G): ----- ----- -0.683 0.216 ----- ----- RESID 120 (A): -3.936 0.150 1.828 -1.917 0.727 0.092 RESID 121 (P): ----- 0.065 ----- -0.758 2.443 ----- RESID 122 (Y): ----- -0.144 0.909 -2.121 -2.718 ----- RESID 123 (L): -2.413 0.208 ----- -0.086 -0.009 0.347 RESID 124 (R): -2.610 ----- 0.517 -1.553 -0.529 0.792 RESID 125 (K): -3.698 0.349 -1.469 0.047 1.981 0.039 RESID 126 (I): 2.789 0.050 -1.100 0.679 0.427 0.190 RESID 127 (D): 1.878 -0.259 2.243 -1.570 -2.264 -0.343 RESID 128 (L): 0.039 -0.244 0.589 1.301 0.147 0.215 RESID 129 (R): -5.187 0.116 -0.077 -0.792 -0.314 -0.036 RESID 130 (M): -0.326 0.114 -1.236 -0.949 -0.408 0.082 RESID 131 (Y): 2.865 0.140 -0.360 -0.006 4.045 0.248 RESID 132 (K): -6.430 -0.247 -1.452 -2.819 0.630 -0.210 RESID 133 (S): -1.873 -0.410 -0.807 1.138 0.857 -1.153 RESID 134 (Y): -5.452 0.600 2.124 2.702 0.372 -0.041 RESID 135 (D): ----- 0.633 0.602 0.794 0.231 ----- RESID 136 (E): 0.647 -0.009 1.869 1.417 1.389 0.164 RESID 137 (L): -2.567 -0.442 -0.433 -0.312 0.023 -0.546 RESID 138 (S): 0.525 0.093 0.988 0.964 ----- 0.520 RESID 139 (N): -2.261 0.002 -0.154 -0.081 0.442 0.323 RESID 140 (A): -0.032 0.223 1.393 0.484 0.553 -0.417 RESID 141 (L): -0.935 0.055 -0.473 0.003 0.320 0.189 RESID 142 (S): -0.977 -0.279 -0.490 -0.856 -0.461 -0.553 RESID 143 (N): -1.735 -0.119 -0.423 -0.634 0.255 -0.119 RESID 144 (M): 0.136 -0.224 -2.448 -0.728 0.938 -0.580 RESID 145 (F): -2.649 0.219 ----- -1.121 1.367 -1.059 RESID 147 (S): ----- -0.034 -0.393 -0.702 0.331 ----- RESID 148 (F): -0.686 0.334 0.741 -1.584 0.134 0.314 RESID 149 (T): 4.219 0.583 ----- 1.440 0.022 0.478 RESID 150 (M): -1.152 ----- 1.944 1.728 ----- 0.667 RESID 151 (G): ----- ----- 0.428 0.300 ----- ----- RESID 152 (K): 1.819 0.223 -0.151 -1.041 0.292 -0.321 RESID 153 (H): 2.854 -0.231 2.253 0.627 1.934 0.452 RESID 154 (G): -2.092 ----- 0.071 -0.022 ----- -0.164 RESID 155 (G): ----- ----- -0.900 0.668 ----- ----- RESID 156 (E): -2.151 0.258 -0.668 -1.273 0.759 -0.178 RESID 157 (E): 2.593 0.100 -0.129 0.480 0.383 0.372 RESID 158 (G): 4.566 ----- -0.974 0.316 ----- 0.349 RESID 159 (M): -0.887 0.273 -2.091 -3.497 0.679 0.203 RESID 160 (I): 8.460 0.026 -0.810 -2.597 0.965 0.616 RESID 161 (D): 4.067 -0.148 -0.408 -0.667 -0.842 0.474 RESID 162 (F): 0.422 -0.463 0.506 -0.816 -1.951 -0.253 RESID 163 (M): 3.239 0.140 -0.817 -1.631 -0.895 0.676 RESID 164 (N): 0.196 0.214 -1.021 -2.897 -0.077 -0.357 RESID 165 (E): 2.096 0.058 -1.369 -1.355 0.964 0.106 RESID 166 (R): 3.352 -0.138 -1.175 1.116 0.603 0.288 RESID 167 (K): -1.824 0.216 -1.545 -3.282 0.615 0.511 RESID 168 (L): 2.555 0.118 -1.280 -1.945 -0.048 0.552 RESID 169 (M): 2.082 0.236 -2.667 -0.802 1.495 0.173 RESID 170 (D): -1.206 0.109 -2.352 -2.242 0.035 -0.265 RESID 171 (L): 0.625 0.202 -1.217 -2.243 -0.216 0.359 RESID 172 (V): 3.946 0.112 -2.180 -2.926 1.435 0.019 RESID 173 (N): 1.697 0.118 -1.252 -1.982 0.004 -0.184 RESID 174 (S): -0.480 -0.419 -0.004 2.985 1.786 -0.575 RESID 175 (W): -3.049 -0.017 -0.310 -1.252 0.188 0.217 RESID 176 (D): 3.819 0.205 -0.380 -0.488 -0.683 0.221 RESID 177 (Y): -2.685 0.420 0.223 -1.869 1.883 -0.834 RESID 178 (V): 0.505 0.256 1.003 1.370 1.796 1.262 RESID 179 (P): ----- 0.669 -0.604 -0.722 -1.034 ----- RESID 180 (S): 4.923 0.413 -0.356 -0.285 1.875 1.414 RESID 181 (Y): -3.295 0.711 -2.450 -0.285 2.026 0.433 RESID 182 (E): 2.932 -0.741 0.321 -0.645 -1.223 -1.100 RESID 183 (N): 2.374 0.291 1.755 -0.995 -1.369 0.700 RESID 184 (K): -0.127 -0.016 -0.062 -0.278 0.431 -0.250 RESID 185 (D): -0.921 0.277 -0.890 0.097 0.743 -0.108 RESID 186 (G): -0.109 ----- 0.559 0.566 ----- -0.637 RESID 187 (N): 0.738 0.307 -0.640 0.563 -0.021 -1.128 RESID 188 (W): 0.535 0.346 0.199 0.465 -1.235 0.394 RESID 189 (M): 0.445 -0.125 0.557 -0.074 -2.609 0.006 RESID 190 (L): -3.497 0.031 0.636 0.241 -1.466 -0.448 RESID 191 (V): -5.943 -0.394 -0.445 0.041 -0.284 -0.276 RESID 192 (G): -1.163 ----- -0.262 -1.925 ----- -0.057 RESID 193 (D): -0.209 -0.246 -1.207 0.371 -1.134 -0.063 RESID 194 (V): -4.011 0.333 0.275 -0.797 0.766 -0.282 RESID 195 (P): ----- 0.355 -0.240 0.320 0.659 ----- RESID 196 (W): 1.939 -0.521 -2.874 0.620 -0.654 0.517 RESID 197 (P): ----- 0.067 0.948 0.157 -0.481 ----- RESID 198 (M): 0.413 0.005 0.502 0.367 1.144 -1.030 RESID 199 (F): 2.408 -0.254 -1.733 -1.288 0.688 0.174 RESID 200 (V): -0.100 -0.646 0.680 0.928 -0.430 -0.507 RESID 201 (D): -3.124 -0.078 -0.268 0.039 0.868 -0.724 RESID 202 (T): -2.610 -0.041 -1.343 0.540 1.660 -0.813 RESID 203 (C): -0.216 -0.025 0.351 0.962 -0.020 -0.451 RESID 204 (K): 2.229 0.009 -1.337 -0.212 -1.058 1.183 RESID 205 (R): -3.083 0.054 -0.229 1.042 -0.160 0.103 RESID 206 (L): -4.211 0.497 1.702 0.875 2.099 -0.037 RESID 207 (R): 0.412 -0.032 -0.098 0.172 2.195 1.156 RESID 208 (L): 4.401 0.205 -2.134 -0.236 -1.804 1.143 RESID 209 (M): 2.417 0.050 -0.298 -1.029 2.864 0.056 RESID 210 (K): 0.190 -0.638 0.940 1.580 -2.660 0.478 RESID 211 (G): 0.020 ----- -0.421 0.659 ----- -0.065 RESID 212 (S): -3.009 -0.038 -1.064 -1.588 0.763 0.198 RESID 213 (D): -0.480 0.241 -0.449 -1.726 1.825 0.161 RESID 214 (A): 3.075 -0.060 -0.567 -0.659 -0.281 0.392 RESID 215 (I): 0.710 -0.101 -1.305 -0.939 -0.307 0.047 RESID 216 (G): 4.723 ----- -1.377 -1.281 ----- 0.019 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 98 Average Difference: -0.098 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 111 Average Difference: -0.056 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.204 ppm Count: 105 Average Difference: 0.223 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 109 Average Difference: 0.329 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 98 Average Difference: -0.251 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 98 Average Difference: -0.069 +/- 0.526 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.177 0.217 RESID 107 (P): C 177.240 177.240 176.650 0.590 RESID 107 (P): CA 63.440 63.440 63.782 -0.342 RESID 107 (P): CB 32.080 32.080 32.140 -0.060 RESID 108 (E): N 120.900 120.900 115.220 5.680 RESID 108 (E): HA 4.224 4.224 4.049 0.175 RESID 108 (E): C 176.160 176.160 175.208 0.952 RESID 108 (E): CA 56.640 56.640 57.437 -0.797 RESID 108 (E): CB 29.820 29.820 28.797 1.023 RESID 108 (E): H 8.619 8.619 8.750 -0.131 RESID 109 (A): N 124.933 124.933 117.246 7.687 RESID 109 (A): HA 4.235 4.235 4.284 -0.049 RESID 109 (A): C 177.000 177.000 175.171 1.829 RESID 109 (A): CA 52.330 52.330 52.332 -0.002 RESID 109 (A): CB 19.410 19.410 20.616 -1.206 RESID 109 (A): H 8.177 8.177 7.714 0.463 RESID 110 (A): N 122.832 122.832 121.606 1.226 RESID 110 (A): HA 4.143 4.143 4.352 -0.209 RESID 110 (A): C 176.930 176.930 174.447 2.483 RESID 110 (A): CA 52.450 52.450 51.726 0.724 RESID 110 (A): CB 19.860 19.860 20.223 -0.363 RESID 110 (A): H 8.022 8.022 7.544 0.478 RESID 111 (A): N 126.532 126.532 125.016 1.516 RESID 111 (A): HA 4.499 4.499 4.423 0.076 RESID 111 (A): C 176.030 176.030 175.677 0.353 RESID 111 (A): CA 51.310 51.310 50.912 0.398 RESID 111 (A): CB 19.380 19.380 19.912 -0.532 RESID 111 (A): H 8.447 8.447 7.777 0.670 RESID 112 (F): N 117.718 117.718 116.493 1.225 RESID 112 (F): HA 5.243 5.243 4.937 0.306 RESID 112 (F): C 177.190 177.190 173.905 3.285 RESID 112 (F): CA 57.880 57.880 57.222 0.658 RESID 112 (F): CB 40.400 40.400 41.462 -1.062 RESID 112 (F): H 7.892 7.892 8.483 -0.591 RESID 113 (V): N 118.379 118.379 122.776 -4.397 RESID 113 (V): HA 4.572 4.572 4.877 -0.305 RESID 113 (V): C 174.840 174.840 175.555 -0.715 RESID 113 (V): CA 60.090 60.090 60.074 0.016 RESID 113 (V): CB 35.480 35.480 35.370 0.110 RESID 113 (V): H 9.181 9.181 8.958 0.223 RESID 114 (K): N 122.749 122.749 125.814 -3.065 RESID 114 (K): HA 4.932 4.932 4.910 0.022 RESID 114 (K): C 175.590 175.590 175.772 -0.182 RESID 114 (K): CA 56.230 56.230 55.976 0.254 RESID 114 (K): CB 34.390 34.390 33.925 0.466 RESID 114 (K): H 8.579 8.579 8.210 0.369 RESID 115 (V): N 121.189 121.189 120.283 0.906 RESID 115 (V): HA 5.091 5.091 5.242 -0.151 RESID 115 (V): C 174.010 174.010 174.144 -0.134 RESID 115 (V): CA 60.360 60.360 60.141 0.219 RESID 115 (V): CB 34.430 34.430 34.365 0.065 RESID 115 (V): H 9.029 9.029 8.208 0.821 RESID 116 (S): N 120.227 120.227 122.942 -2.715 RESID 116 (S): HA 5.058 5.058 5.367 -0.309 RESID 116 (S): C 171.710 171.710 172.635 -0.925 RESID 116 (S): CA 56.050 56.050 56.309 -0.259 RESID 116 (S): CB 66.730 66.730 66.490 0.240 RESID 116 (S): H 8.278 8.278 8.405 -0.127 RESID 117 (M): N 122.634 122.634 122.626 0.008 RESID 117 (M): HA 4.620 4.620 4.658 -0.038 RESID 117 (M): C 174.980 174.980 174.403 0.577 RESID 117 (M): CA 53.960 53.960 55.029 -1.069 RESID 117 (M): CB 35.600 35.600 35.836 -0.236 RESID 117 (M): H 9.327 9.327 8.740 0.587 RESID 118 (D): N 128.529 128.529 126.754 1.775 RESID 118 (D): HA 4.260 4.260 4.613 -0.353 RESID 118 (D): C 176.280 176.280 177.222 -0.942 RESID 118 (D): CA 56.300 56.300 55.869 0.431 RESID 118 (D): CB 40.030 40.030 41.363 -1.333 RESID 118 (D): H 8.371 8.371 8.265 0.106 RESID 119 (G): C 173.272 173.272 173.666 -0.394 RESID 119 (G): CA 45.300 45.300 45.053 0.247 RESID 120 (A): N 123.553 123.553 127.496 -3.943 RESID 120 (A): HA 4.665 4.665 4.574 0.091 RESID 120 (A): C 177.420 177.420 175.574 1.846 RESID 120 (A): CA 49.070 49.070 50.847 -1.777 RESID 120 (A): CB 19.880 19.880 19.176 0.704 RESID 120 (A): H 8.100 8.100 7.990 0.110 RESID 121 (P): HA 4.580 4.580 4.473 0.107 RESID 121 (P): CA 62.530 62.530 63.392 -0.862 RESID 121 (P): CB 34.650 34.650 32.351 2.299 RESID 122 (Y): HA 4.782 4.782 4.385 0.397 RESID 122 (Y): C 174.700 174.700 173.831 0.869 RESID 122 (Y): CA 56.140 56.140 58.158 -2.018 RESID 122 (Y): CB 39.520 39.520 41.392 -1.872 RESID 123 (L): N 123.240 123.240 126.468 -3.228 RESID 123 (L): HA 5.075 5.075 4.944 0.131 RESID 123 (L): CA 54.530 54.530 54.310 0.220 RESID 123 (L): CB 44.650 44.650 44.624 0.026 RESID 123 (L): H 8.654 8.654 7.738 0.916 RESID 124 (R): N 120.697 120.697 124.797 -4.100 RESID 124 (R): C 174.580 174.580 173.663 0.917 RESID 124 (R): CA 53.480 53.480 54.851 -1.371 RESID 124 (R): CB 33.770 33.770 35.065 -1.295 RESID 124 (R): H 8.628 8.628 8.195 0.432 RESID 125 (K): N 120.083 120.083 122.850 -2.767 RESID 125 (K): HA 5.386 5.386 5.319 0.067 RESID 125 (K): C 175.079 175.079 176.247 -1.168 RESID 125 (K): CA 55.480 55.480 54.858 0.622 RESID 125 (K): CB 35.570 35.570 34.505 1.065 RESID 125 (K): H 8.444 8.444 8.369 0.075 RESID 126 (I): N 119.701 119.701 115.385 4.316 RESID 126 (I): HA 4.762 4.762 4.792 -0.030 RESID 126 (I): C 172.190 172.190 173.156 -0.966 RESID 126 (I): CA 59.740 59.740 59.156 0.584 RESID 126 (I): CB 42.850 42.850 42.505 0.345 RESID 126 (I): H 9.072 9.072 8.542 0.530 RESID 127 (D): N 124.216 124.216 122.560 1.656 RESID 127 (D): HA 4.691 4.691 4.907 -0.216 RESID 127 (D): C 177.490 177.490 175.614 1.876 RESID 127 (D): CA 51.650 51.650 53.099 -1.449 RESID 127 (D): CB 40.650 40.650 42.855 -2.205 RESID 127 (D): H 8.536 8.536 8.632 -0.096 RESID 128 (L): N 123.495 123.495 122.982 0.513 RESID 128 (L): HA 4.251 4.251 4.457 -0.206 RESID 128 (L): C 178.320 178.320 177.766 0.554 RESID 128 (L): CA 57.640 57.640 56.069 1.571 RESID 128 (L): CB 42.650 42.650 42.210 0.440 RESID 128 (L): H 8.824 8.824 8.538 0.286 RESID 129 (R): N 113.196 113.196 116.903 -3.707 RESID 129 (R): HA 4.244 4.244 4.071 0.173 RESID 129 (R): C 177.870 177.870 177.452 0.418 RESID 129 (R): CA 57.520 57.520 58.306 -0.786 RESID 129 (R): CB 29.070 29.070 29.221 -0.152 RESID 129 (R): H 8.187 8.187 8.175 0.012 RESID 130 (M): N 115.476 115.476 115.979 -0.503 RESID 130 (M): HA 4.076 4.076 3.967 0.109 RESID 130 (M): C 174.890 174.890 176.130 -1.240 RESID 130 (M): CA 55.880 55.880 57.044 -1.164 RESID 130 (M): CB 31.830 31.830 32.285 -0.456 RESID 130 (M): H 7.441 7.441 7.298 0.143 RESID 131 (Y): N 118.377 118.377 115.304 3.073 RESID 131 (Y): HA 4.818 4.818 4.697 0.121 RESID 131 (Y): C 174.610 174.610 175.063 -0.453 RESID 131 (Y): CA 56.410 56.410 56.297 0.113 RESID 131 (Y): CB 41.180 41.180 36.919 4.261 RESID 131 (Y): H 7.458 7.458 7.277 0.181 RESID 132 (K): N 115.547 115.547 121.937 -6.390 RESID 132 (K): HA 4.331 4.331 4.561 -0.230 RESID 132 (K): C 174.910 174.910 175.836 -0.926 RESID 132 (K): CA 54.940 54.940 57.922 -2.982 RESID 132 (K): CB 33.960 33.960 33.298 0.662 RESID 132 (K): H 8.515 8.515 8.685 -0.170 RESID 133 (S): N 109.450 109.450 111.871 -2.421 RESID 133 (S): HA 3.386 3.386 3.862 -0.476 RESID 133 (S): C 173.020 173.020 174.545 -1.525 RESID 133 (S): CA 55.890 55.890 56.176 -0.286 RESID 133 (S): CB 65.880 65.880 64.908 0.972 RESID 133 (S): H 6.309 6.309 7.466 -1.157 RESID 134 (Y): N 118.207 118.207 123.918 -5.711 RESID 134 (Y): HA 4.124 4.124 3.804 0.320 RESID 134 (Y): C 178.240 178.240 176.670 1.570 RESID 134 (Y): CA 62.280 62.280 60.325 1.955 RESID 134 (Y): CB 37.580 37.580 36.775 0.805 RESID 134 (Y): H 8.096 8.096 8.248 -0.152 RESID 135 (D): HA 4.375 4.375 3.831 0.544 RESID 135 (D): C 178.480 178.480 178.187 0.293 RESID 135 (D): CA 57.490 57.490 57.470 0.020 RESID 135 (D): CB 40.200 40.200 39.003 1.197 RESID 136 (E): N 119.614 119.614 119.500 0.114 RESID 136 (E): HA 3.995 3.995 3.968 0.027 RESID 136 (E): C 179.910 179.910 178.575 1.335 RESID 136 (E): CA 59.450 59.450 58.592 0.858 RESID 136 (E): CB 30.680 30.680 28.801 1.879 RESID 136 (E): H 7.486 7.486 8.391 -0.905 RESID 137 (L): N 120.713 120.713 122.973 -2.260 RESID 137 (L): HA 3.458 3.458 3.786 -0.328 RESID 137 (L): C 177.670 177.670 178.419 -0.749 RESID 137 (L): CA 57.720 57.720 58.511 -0.791 RESID 137 (L): CB 41.520 41.520 42.176 -0.656 RESID 137 (L): H 7.701 7.701 8.077 -0.376 RESID 138 (S): N 114.723 114.723 114.908 -0.185 RESID 138 (S): HA 4.017 4.017 3.995 0.022 RESID 138 (S): C 177.685 177.685 176.826 0.859 RESID 138 (S): CA 62.550 62.550 62.795 -0.245 RESID 138 (S): H 8.792 8.792 8.545 0.247 RESID 139 (N): N 119.177 119.177 119.731 -0.554 RESID 139 (N): HA 4.378 4.378 4.462 -0.084 RESID 139 (N): C 177.141 177.141 177.045 0.096 RESID 139 (N): CA 56.490 56.490 56.165 0.325 RESID 139 (N): CB 38.750 38.750 38.475 0.275 RESID 139 (N): H 7.670 7.670 7.794 -0.124 RESID 140 (A): N 122.872 122.872 123.130 -0.258 RESID 140 (A): HA 4.183 4.183 3.932 0.251 RESID 140 (A): C 181.080 181.080 179.836 1.244 RESID 140 (A): CA 55.290 55.290 54.972 0.318 RESID 140 (A): CB 18.420 18.420 17.780 0.640 RESID 140 (A): H 7.728 7.728 8.241 -0.513 RESID 141 (L): N 118.281 118.281 118.834 -0.553 RESID 141 (L): HA 4.135 4.135 4.148 -0.013 RESID 141 (L): C 178.750 178.750 179.253 -0.503 RESID 141 (L): CA 57.920 57.920 57.873 0.047 RESID 141 (L): CB 41.670 41.670 41.161 0.509 RESID 141 (L): H 8.666 8.666 8.676 -0.010 RESID 142 (S): N 113.847 113.847 114.781 -0.934 RESID 142 (S): HA 3.812 3.812 4.084 -0.272 RESID 142 (S): C 176.751 176.751 177.361 -0.610 RESID 142 (S): CA 61.100 61.100 62.005 -0.905 RESID 142 (S): CB 62.470 62.470 62.957 -0.487 RESID 142 (S): H 8.056 8.056 8.424 -0.368 RESID 143 (N): N 118.644 118.644 120.122 -1.478 RESID 143 (N): HA 4.575 4.575 4.780 -0.205 RESID 143 (N): C 177.294 177.294 177.880 -0.586 RESID 143 (N): CA 55.410 55.410 55.397 0.013 RESID 143 (N): CB 39.080 39.080 38.743 0.337 RESID 143 (N): H 7.667 7.667 8.245 -0.578 RESID 144 (M): N 118.846 118.846 119.327 -0.481 RESID 144 (M): HA 4.104 4.104 4.338 -0.234 RESID 144 (M): C 176.950 176.950 178.658 -1.708 RESID 144 (M): CA 58.520 58.520 57.719 0.801 RESID 144 (M): CB 34.110 34.110 32.261 1.849 RESID 144 (M): H 7.990 7.990 8.607 -0.617 RESID 145 (F): N 117.300 117.300 118.558 -1.258 RESID 145 (F): HA 4.626 4.626 4.504 0.122 RESID 145 (F): CA 59.540 59.540 60.547 -1.007 RESID 145 (F): CB 39.550 39.550 38.046 1.504 RESID 145 (F): H 7.940 7.940 9.047 -1.107 RESID 147 (S): HA 4.307 4.307 4.207 0.100 RESID 147 (S): C 175.150 175.150 175.112 0.038 RESID 147 (S): CA 60.140 60.140 60.733 -0.593 RESID 147 (S): CB 62.920 62.920 62.650 0.270 RESID 148 (F): N 120.870 120.870 120.296 0.574 RESID 148 (F): HA 4.614 4.614 4.203 0.411 RESID 148 (F): C 176.465 176.465 177.086 -0.621 RESID 148 (F): CA 58.970 58.970 60.603 -1.633 RESID 148 (F): CB 39.460 39.460 38.982 0.478 RESID 148 (F): H 7.904 7.904 7.396 0.508 RESID 149 (T): N 112.117 112.117 112.525 -0.408 RESID 149 (T): HA 4.567 4.567 3.873 0.694 RESID 149 (T): CA 62.610 62.610 63.476 -0.866 RESID 149 (T): CB 69.690 69.690 69.379 0.311 RESID 149 (T): H 7.948 7.948 7.629 0.319 RESID 150 (M): N 120.760 120.760 121.893 -1.133 RESID 150 (M): C 176.360 176.360 174.465 1.895 RESID 150 (M): CA 56.440 56.440 54.637 1.803 RESID 150 (M): H 8.117 8.117 7.550 0.567 RESID 151 (G): C 173.990 173.990 173.326 0.664 RESID 151 (G): CA 45.410 45.410 45.051 0.359 RESID 152 (K): N 120.290 120.290 118.231 2.059 RESID 152 (K): HA 4.267 4.267 4.072 0.195 RESID 152 (K): C 176.328 176.328 176.310 0.018 RESID 152 (K): CA 56.170 56.170 57.479 -1.309 RESID 152 (K): CB 33.060 33.060 32.873 0.187 RESID 152 (K): H 8.022 8.022 8.388 -0.366 RESID 153 (H): N 120.620 120.620 118.769 1.851 RESID 153 (H): HA 4.457 4.457 4.720 -0.263 RESID 153 (H): C 176.610 176.610 174.008 2.602 RESID 153 (H): CA 55.940 55.940 55.342 0.598 RESID 153 (H): CB 32.920 32.920 30.977 1.943 RESID 153 (H): H 8.339 8.339 7.707 0.632 RESID 154 (G): N 109.040 109.040 111.487 -2.447 RESID 154 (G): C 174.030 174.030 173.082 0.948 RESID 154 (G): CA 45.500 45.500 44.654 0.846 RESID 154 (G): H 8.131 8.131 8.389 -0.258 RESID 155 (G): C 174.370 174.370 175.678 -1.308 RESID 155 (G): CA 45.438 45.438 45.370 0.068 RESID 156 (E): N 120.753 120.753 122.614 -1.861 RESID 156 (E): HA 4.263 4.263 3.989 0.274 RESID 156 (E): C 176.850 176.850 177.359 -0.509 RESID 156 (E): CA 57.000 57.000 58.440 -1.440 RESID 156 (E): CB 30.150 30.150 29.219 0.931 RESID 156 (E): H 8.435 8.435 8.409 0.026 RESID 157 (E): N 121.287 121.287 119.600 1.687 RESID 157 (E): HA 4.195 4.195 4.091 0.104 RESID 157 (E): C 177.050 177.050 177.250 -0.200 RESID 157 (E): CA 57.260 57.260 57.069 0.191 RESID 157 (E): CB 29.960 29.960 29.605 0.355 RESID 157 (E): H 8.612 8.612 8.010 0.602 RESID 158 (G): N 109.340 109.340 104.109 5.231 RESID 158 (G): C 174.230 174.230 175.228 -0.998 RESID 158 (G): CA 45.410 45.410 44.950 0.460 RESID 158 (G): H 8.358 8.358 8.079 0.279 RESID 159 (M): N 119.686 119.686 120.589 -0.903 RESID 159 (M): HA 4.495 4.495 4.225 0.270 RESID 159 (M): C 176.290 176.290 178.038 -1.748 RESID 159 (M): CA 55.630 55.630 59.255 -3.626 RESID 159 (M): CB 32.930 32.930 32.405 0.525 RESID 159 (M): H 8.075 8.075 7.945 0.130 RESID 160 (I): N 121.601 121.601 112.621 8.980 RESID 160 (I): HA 4.056 4.056 4.188 -0.132 RESID 160 (I): C 175.770 175.770 176.297 -0.527 RESID 160 (I): CA 61.500 61.500 63.381 -1.881 RESID 160 (I): CB 38.760 38.760 38.424 0.336 RESID 160 (I): H 8.103 8.103 7.246 0.857 RESID 161 (D): N 123.441 123.441 118.343 5.098 RESID 161 (D): HA 4.601 4.601 4.756 -0.155 RESID 161 (D): C 176.330 176.330 176.100 0.230 RESID 161 (D): CA 54.270 54.270 54.600 -0.330 RESID 161 (D): CB 41.020 41.020 41.467 -0.447 RESID 161 (D): H 8.308 8.308 7.584 0.724 RESID 162 (F): N 120.739 120.739 119.621 1.118 RESID 162 (F): HA 4.477 4.477 4.616 -0.139 RESID 162 (F): C 176.250 176.250 176.007 0.243 RESID 162 (F): CA 58.840 58.840 60.146 -1.306 RESID 162 (F): CB 39.180 39.180 40.894 -1.714 RESID 162 (F): H 8.120 8.120 8.395 -0.275 RESID 163 (M): N 119.679 119.679 117.997 1.682 RESID 163 (M): HA 4.318 4.318 3.929 0.389 RESID 163 (M): C 176.360 176.360 177.988 -1.628 RESID 163 (M): CA 56.250 56.250 59.833 -3.583 RESID 163 (M): CB 32.050 32.050 32.338 -0.288 RESID 163 (M): H 8.238 8.238 8.179 0.059 RESID 164 (N): N 118.520 118.520 117.732 0.788 RESID 164 (N): HA 4.600 4.600 4.400 0.200 RESID 164 (N): C 175.490 175.490 177.320 -1.830 RESID 164 (N): CA 53.950 53.950 56.443 -2.493 RESID 164 (N): CB 38.830 38.830 38.027 0.803 RESID 164 (N): H 8.106 8.106 8.459 -0.353 RESID 165 (E): N 120.721 120.721 119.445 1.276 RESID 165 (E): HA 4.171 4.171 4.014 0.157 RESID 165 (E): C 176.863 176.863 178.916 -2.053 RESID 165 (E): CA 57.540 57.540 59.307 -1.767 RESID 165 (E): CB 30.010 30.010 29.338 0.672 RESID 165 (E): H 8.363 8.363 8.368 -0.005 RESID 166 (R): N 120.810 120.810 118.986 1.824 RESID 166 (R): HA 4.216 4.216 4.012 0.204 RESID 166 (R): C 176.650 176.650 178.122 -1.472 RESID 166 (R): CA 56.920 56.920 57.801 -0.881 RESID 166 (R): CB 30.240 30.240 29.562 0.678 RESID 166 (R): H 8.204 8.204 7.911 0.293 RESID 167 (K): N 121.032 121.032 120.704 0.328 RESID 167 (K): HA 4.247 4.247 3.989 0.258 RESID 167 (K): C 176.970 176.970 178.251 -1.281 RESID 167 (K): CA 56.910 56.910 60.251 -3.341 RESID 167 (K): CB 32.710 32.710 32.171 0.539 RESID 167 (K): H 8.165 8.165 7.691 0.474 RESID 168 (L): N 121.735 121.735 119.705 2.030 RESID 168 (L): HA 4.242 4.242 4.054 0.188 RESID 168 (L): C 177.810 177.810 178.608 -0.798 RESID 168 (L): CA 56.230 56.230 57.901 -1.671 RESID 168 (L): CB 41.920 41.920 41.775 0.145 RESID 168 (L): H 8.134 8.134 7.530 0.604 RESID 169 (M): N 118.827 118.827 117.580 1.247 RESID 169 (M): HA 4.370 4.370 3.985 0.385 RESID 169 (M): C 176.250 176.250 178.486 -2.236 RESID 169 (M): CA 56.220 56.220 59.746 -3.526 RESID 169 (M): CB 32.680 32.680 32.139 0.541 RESID 169 (M): H 8.166 8.166 7.496 0.670 RESID 170 (D): N 120.092 120.092 120.637 -0.545 RESID 170 (D): HA 4.560 4.560 4.413 0.147 RESID 170 (D): C 176.460 176.460 178.994 -2.534 RESID 170 (D): CA 55.080 55.080 57.623 -2.543 RESID 170 (D): CB 40.960 40.960 40.940 0.020 RESID 170 (D): H 8.103 8.103 8.668 -0.565 RESID 171 (L): N 121.430 121.430 120.440 0.990 RESID 171 (L): HA 4.276 4.276 4.096 0.180 RESID 171 (L): C 177.690 177.690 178.983 -1.293 RESID 171 (L): CA 55.750 55.750 58.274 -2.524 RESID 171 (L): CB 42.300 42.300 42.481 -0.181 RESID 171 (L): H 7.978 7.978 8.409 -0.431 RESID 172 (V): N 119.177 119.177 115.914 3.263 RESID 172 (V): HA 3.951 3.951 3.752 0.199 RESID 172 (V): C 176.170 176.170 178.463 -2.293 RESID 172 (V): CA 63.200 63.200 65.370 -2.170 RESID 172 (V): CB 32.450 32.450 30.973 1.477 RESID 172 (V): H 7.961 7.961 7.887 0.074 RESID 173 (N): N 120.385 120.385 118.052 2.333 RESID 173 (N): HA 4.636 4.636 4.514 0.122 RESID 173 (N): C 175.410 175.410 177.011 -1.601 RESID 173 (N): CA 53.490 53.490 55.609 -2.119 RESID 173 (N): CB 38.900 38.900 38.748 0.152 RESID 173 (N): H 8.314 8.314 8.702 -0.388 RESID 174 (S): N 115.710 115.710 115.864 -0.154 RESID 174 (S): HA 4.325 4.325 4.646 -0.321 RESID 174 (S): C 174.030 174.030 174.271 -0.241 RESID 174 (S): CA 58.800 58.800 56.669 2.131 RESID 174 (S): CB 63.730 63.730 62.474 1.256 RESID 174 (S): H 8.095 8.095 8.499 -0.404 RESID 175 (W): N 122.048 122.048 124.178 -2.130 RESID 175 (W): HA 4.790 4.790 4.700 0.090 RESID 175 (W): C 175.660 175.660 175.695 -0.035 RESID 175 (W): CA 57.240 57.240 58.400 -1.159 RESID 175 (W): CB 29.440 29.440 29.193 0.247 RESID 175 (W): H 7.990 7.990 7.670 0.320 RESID 176 (D): N 122.594 122.594 117.116 5.478 RESID 176 (D): HA 4.620 4.620 4.436 0.184 RESID 176 (D): C 175.110 175.110 175.455 -0.345 RESID 176 (D): CA 54.080 54.080 54.096 -0.016 RESID 176 (D): CB 40.600 40.600 39.813 0.787 RESID 176 (D): H 8.115 8.115 7.991 0.124 RESID 177 (Y): N 117.300 117.300 119.325 -2.025 RESID 177 (Y): HA 4.815 4.815 4.558 0.257 RESID 177 (Y): C 174.950 174.950 174.237 0.713 RESID 177 (Y): CA 57.240 57.240 57.837 -0.597 RESID 177 (Y): CB 41.000 41.000 40.472 0.528 RESID 177 (Y): H 7.045 7.045 7.585 -0.540 RESID 178 (V): N 120.189 120.189 118.502 1.687 RESID 178 (V): HA 4.660 4.660 4.436 0.224 RESID 178 (V): C 174.880 174.880 173.842 1.038 RESID 178 (V): CA 58.720 58.720 57.467 1.253 RESID 178 (V): CB 35.020 35.020 33.738 1.282 RESID 178 (V): H 9.283 9.283 7.951 1.332 RESID 179 (P): HA 5.216 5.216 4.498 0.718 RESID 179 (P): C 175.260 175.260 175.662 -0.402 RESID 179 (P): CA 62.400 62.400 63.139 -0.739 RESID 179 (P): CB 31.300 31.300 32.132 -0.832 RESID 180 (S): N 121.727 121.727 117.283 4.444 RESID 180 (S): HA 5.673 5.673 5.333 0.340 RESID 180 (S): C 172.380 172.380 172.833 -0.453 RESID 180 (S): CA 57.200 57.200 57.176 0.024 RESID 180 (S): CB 67.500 67.500 65.865 1.635 RESID 180 (S): H 9.473 9.473 8.054 1.419 RESID 181 (Y): N 120.791 120.791 123.685 -2.894 RESID 181 (Y): HA 5.823 5.823 5.191 0.632 RESID 181 (Y): C 170.720 170.720 173.332 -2.612 RESID 181 (Y): CA 55.720 55.720 55.394 0.326 RESID 181 (Y): CB 42.660 42.660 40.989 1.671 RESID 181 (Y): H 10.038 10.038 9.741 0.297 RESID 182 (E): N 123.435 123.435 121.301 2.134 RESID 182 (E): HA 3.771 3.771 4.365 -0.594 RESID 182 (E): C 176.220 176.220 175.697 0.523 RESID 182 (E): CA 52.820 52.820 53.563 -0.743 RESID 182 (E): CB 31.480 31.480 32.001 -0.521 RESID 182 (E): H 7.688 7.688 8.587 -0.899 RESID 183 (N): N 125.467 125.467 124.501 0.966 RESID 183 (N): HA 5.245 5.245 4.728 0.517 RESID 183 (N): C 177.730 177.730 176.108 1.622 RESID 183 (N): CA 50.570 50.570 51.657 -1.087 RESID 183 (N): CB 39.530 39.530 39.844 -0.314 RESID 183 (N): H 8.344 8.344 7.549 0.795 RESID 184 (K): N 117.274 117.274 116.775 0.499 RESID 184 (K): HA 3.884 3.884 3.848 0.036 RESID 184 (K): C 176.600 176.600 176.659 -0.059 RESID 184 (K): CA 58.990 58.990 59.001 -0.011 RESID 184 (K): CB 32.080 32.080 31.670 0.410 RESID 184 (K): H 8.111 8.111 8.508 -0.397 RESID 185 (D): N 117.703 117.703 118.090 -0.387 RESID 185 (D): HA 4.665 4.665 4.379 0.286 RESID 185 (D): C 176.030 176.030 176.986 -0.956 RESID 185 (D): CA 54.650 54.650 54.450 0.200 RESID 185 (D): CB 41.540 41.540 40.885 0.655 RESID 185 (D): H 7.415 7.415 7.634 -0.219 RESID 186 (G): N 107.505 107.505 107.348 0.157 RESID 186 (G): C 173.700 173.700 173.266 0.434 RESID 186 (G): CA 45.170 45.170 44.600 0.570 RESID 186 (G): H 8.061 8.061 8.651 -0.590 RESID 187 (N): N 118.100 118.100 117.813 0.287 RESID 187 (N): HA 4.937 4.937 4.539 0.398 RESID 187 (N): C 173.730 173.730 174.651 -0.921 RESID 187 (N): CA 52.180 52.180 52.131 0.049 RESID 187 (N): CB 40.390 40.390 39.889 0.501 RESID 187 (N): H 7.548 7.548 8.414 -0.866 RESID 188 (W): N 121.730 121.730 121.492 0.238 RESID 188 (W): HA 5.152 5.152 4.993 0.159 RESID 188 (W): C 176.260 176.260 176.325 -0.065 RESID 188 (W): CA 56.840 56.840 56.653 0.187 RESID 188 (W): CB 29.820 29.820 30.857 -1.037 RESID 188 (W): H 8.536 8.536 8.134 0.402 RESID 189 (M): N 122.532 122.532 121.735 0.797 RESID 189 (M): HA 4.760 4.760 4.885 -0.125 RESID 189 (M): C 175.420 175.420 174.880 0.540 RESID 189 (M): CA 53.290 53.290 53.540 -0.250 RESID 189 (M): CB 35.040 35.040 37.677 -2.637 RESID 189 (M): H 9.013 9.013 9.271 -0.259 RESID 190 (L): N 121.676 121.676 125.248 -3.572 RESID 190 (L): HA 4.631 4.631 4.653 -0.022 RESID 190 (L): C 177.510 177.510 176.925 0.585 RESID 190 (L): CA 55.210 55.210 54.993 0.217 RESID 190 (L): CB 41.670 41.670 43.105 -1.435 RESID 190 (L): H 8.566 8.566 8.915 -0.349 RESID 191 (V): N 121.066 121.066 127.343 -6.277 RESID 191 (V): HA 3.686 3.686 3.880 -0.194 RESID 191 (V): C 176.318 176.318 176.576 -0.258 RESID 191 (V): CA 64.830 64.830 64.571 0.259 RESID 191 (V): CB 32.090 32.090 32.287 -0.197 RESID 191 (V): H 7.817 7.817 8.061 -0.244 RESID 192 (G): N 114.920 114.920 114.889 0.031 RESID 192 (G): C 174.350 174.350 174.485 -0.135 RESID 192 (G): CA 43.470 43.470 45.311 -1.841 RESID 192 (G): H 8.748 8.748 8.064 0.684 RESID 193 (D): N 121.601 121.601 121.772 -0.171 RESID 193 (D): HA 4.329 4.329 4.493 -0.164 RESID 193 (D): C 175.690 175.690 176.819 -1.129 RESID 193 (D): CA 56.310 56.310 56.062 0.248 RESID 193 (D): CB 40.610 40.610 41.682 -1.072 RESID 193 (D): H 8.367 8.367 8.499 -0.132 RESID 194 (V): N 112.065 112.065 116.915 -4.850 RESID 194 (V): HA 5.003 5.003 4.597 0.406 RESID 194 (V): C 174.080 174.080 173.759 0.321 RESID 194 (V): CA 58.350 58.350 58.700 -0.350 RESID 194 (V): CB 32.930 32.930 31.957 0.973 RESID 194 (V): H 7.377 7.377 7.581 -0.204 RESID 195 (P): HA 4.711 4.711 4.422 0.289 RESID 195 (P): C 176.920 176.920 177.764 -0.844 RESID 195 (P): CA 63.660 63.660 63.176 0.484 RESID 195 (P): CB 33.210 33.210 32.405 0.805 RESID 196 (W): N 124.195 124.195 127.272 -3.077 RESID 196 (W): HA 4.199 4.199 4.346 -0.147 RESID 196 (W): C 172.670 172.670 175.729 -3.059 RESID 196 (W): CA 61.970 61.970 61.197 0.773 RESID 196 (W): CB 26.790 26.790 27.694 -0.904 RESID 196 (W): H 9.414 9.414 8.805 0.609 RESID 197 (P): HA 4.011 4.011 4.009 0.002 RESID 197 (P): C 179.220 179.220 178.399 0.821 RESID 197 (P): CA 66.040 66.040 65.978 0.062 RESID 197 (P): CB 30.620 30.620 31.145 -0.525 RESID 198 (M): N 114.813 114.813 116.403 -1.590 RESID 198 (M): HA 4.240 4.240 4.247 -0.007 RESID 198 (M): C 178.600 178.600 178.050 0.550 RESID 198 (M): CA 57.610 57.610 57.502 0.108 RESID 198 (M): CB 32.580 32.580 31.983 0.597 RESID 198 (M): H 6.956 6.956 7.447 -0.491 RESID 199 (F): N 124.744 124.744 121.777 2.967 RESID 199 (F): HA 3.752 3.752 3.962 -0.210 RESID 199 (F): C 176.220 176.220 176.634 -0.414 RESID 199 (F): CA 60.440 60.440 61.367 -0.927 RESID 199 (F): CB 39.420 39.420 39.076 0.344 RESID 199 (F): H 7.852 7.852 8.460 -0.608 RESID 200 (V): N 117.581 117.581 116.217 1.364 RESID 200 (V): HA 2.725 2.725 3.315 -0.590 RESID 200 (V): C 176.940 176.940 177.489 -0.549 RESID 200 (V): CA 66.010 66.010 65.186 0.825 RESID 200 (V): CB 31.020 31.020 31.186 -0.166 RESID 200 (V): H 7.538 7.538 7.843 -0.305 RESID 201 (D): N 114.814 114.814 117.196 -2.382 RESID 201 (D): HA 4.419 4.419 4.449 -0.030 RESID 201 (D): C 177.150 177.150 177.540 -0.390 RESID 201 (D): CA 56.140 56.140 56.514 -0.374 RESID 201 (D): CB 42.100 42.100 40.953 1.147 RESID 201 (D): H 6.829 6.829 7.819 -0.990 RESID 202 (T): N 107.956 107.956 111.061 -3.105 RESID 202 (T): HA 4.409 4.409 4.170 0.239 RESID 202 (T): C 173.950 173.950 175.191 -1.241 RESID 202 (T): CA 61.910 61.910 63.061 -1.151 RESID 202 (T): CB 71.870 71.870 69.305 2.565 RESID 202 (T): H 7.317 7.317 8.270 -0.953 RESID 203 (C): N 122.140 122.140 121.671 0.469 RESID 203 (C): HA 4.061 4.061 4.133 -0.072 RESID 203 (C): C 174.570 174.570 173.761 0.809 RESID 203 (C): CA 60.400 60.400 59.723 0.677 RESID 203 (C): CB 26.460 26.460 26.751 -0.291 RESID 203 (C): H 7.741 7.741 7.783 -0.042 RESID 204 (K): N 127.007 127.007 126.507 0.500 RESID 204 (K): HA 4.529 4.529 4.524 0.005 RESID 204 (K): C 174.500 174.500 176.150 -1.650 RESID 204 (K): CA 56.450 56.450 56.393 0.057 RESID 204 (K): CB 34.080 34.080 34.808 -0.728 RESID 204 (K): H 9.397 9.397 8.017 1.380 RESID 205 (R): N 116.293 116.293 117.745 -1.452 RESID 205 (R): HA 4.742 4.742 4.664 0.078 RESID 205 (R): C 173.430 173.430 173.951 -0.521 RESID 205 (R): CA 56.330 56.330 55.210 1.120 RESID 205 (R): CB 33.650 33.650 33.984 -0.334 RESID 205 (R): H 7.618 7.618 7.533 0.085 RESID 206 (L): N 121.938 121.938 123.803 -1.865 RESID 206 (L): HA 5.587 5.587 5.013 0.574 RESID 206 (L): C 175.560 175.560 173.976 1.584 RESID 206 (L): CA 54.590 54.590 54.859 -0.269 RESID 206 (L): CB 48.280 48.280 45.955 2.325 RESID 206 (L): H 8.970 8.970 8.421 0.549 RESID 207 (R): N 123.937 123.937 123.053 0.884 RESID 207 (R): HA 5.171 5.171 5.127 0.044 RESID 207 (R): C 174.620 174.620 174.099 0.521 RESID 207 (R): CA 54.770 54.770 54.519 0.251 RESID 207 (R): CB 35.230 35.230 33.434 1.796 RESID 207 (R): H 9.493 9.493 8.241 1.252 RESID 208 (L): N 128.458 128.458 121.834 6.624 RESID 208 (L): HA 4.717 4.717 4.617 0.100 RESID 208 (L): C 174.230 174.230 176.189 -1.959 RESID 208 (L): CA 54.370 54.370 54.010 0.360 RESID 208 (L): CB 41.210 41.210 43.331 -2.121 RESID 208 (L): H 9.097 9.097 7.889 1.208 RESID 209 (M): N 123.141 123.141 120.845 2.296 RESID 209 (M): HA 4.632 4.632 4.489 0.143 RESID 209 (M): C 175.320 175.320 175.593 -0.273 RESID 209 (M): CA 54.090 54.090 55.175 -1.085 RESID 209 (M): CB 35.800 35.800 32.721 3.079 RESID 209 (M): H 8.396 8.396 8.350 0.046 RESID 210 (K): N 123.892 123.892 123.331 0.561 RESID 210 (K): HA 3.922 3.922 4.686 -0.764 RESID 210 (K): C 177.680 177.680 177.060 0.620 RESID 210 (K): CA 56.710 56.710 55.281 1.429 RESID 210 (K): CB 32.750 32.750 35.595 -2.845 RESID 210 (K): H 9.029 9.029 8.571 0.458 RESID 211 (G): N 112.179 112.179 111.354 0.825 RESID 211 (G): C 174.650 174.650 175.099 -0.449 RESID 211 (G): CA 46.450 46.450 46.099 0.351 RESID 211 (G): H 8.277 8.277 8.652 -0.375 RESID 212 (S): N 114.048 114.048 116.532 -2.484 RESID 212 (S): HA 4.259 4.259 4.324 -0.065 RESID 212 (S): C 174.810 174.810 176.066 -1.256 RESID 212 (S): CA 58.990 58.990 59.874 -0.884 RESID 212 (S): CB 63.390 63.390 63.118 0.272 RESID 212 (S): H 8.160 8.160 8.101 0.059 RESID 213 (D): N 121.457 121.457 121.598 -0.141 RESID 213 (D): HA 4.593 4.593 4.362 0.231 RESID 213 (D): C 176.150 176.150 176.607 -0.457 RESID 213 (D): CA 54.750 54.750 56.386 -1.636 RESID 213 (D): CB 41.230 41.230 39.592 1.638 RESID 213 (D): H 7.979 7.979 7.879 0.100 RESID 214 (A): N 123.338 123.338 119.764 3.574 RESID 214 (A): HA 4.261 4.261 4.310 -0.049 RESID 214 (A): C 177.420 177.420 178.130 -0.710 RESID 214 (A): CA 52.630 52.630 53.534 -0.904 RESID 214 (A): CB 19.210 19.210 19.691 -0.481 RESID 214 (A): H 7.904 7.904 7.295 0.609 RESID 215 (I): N 118.593 118.593 118.173 0.420 RESID 215 (I): HA 4.057 4.057 4.080 -0.023 RESID 215 (I): C 176.550 176.550 178.088 -1.538 RESID 215 (I): CA 61.650 61.650 63.317 -1.667 RESID 215 (I): CB 38.510 38.510 38.498 0.012 RESID 215 (I): H 7.709 7.709 7.475 0.234 RESID 216 (G): N 112.445 112.445 107.525 4.920 RESID 216 (G): C 173.280 173.280 174.735 -1.455 RESID 216 (G): CA 45.330 45.330 46.550 -1.220 RESID 216 (G): H 8.297 8.297 8.317 -0.020 N HA C CA CB H RESID 108 (E): 5.680 0.175 0.952 -0.797 1.023 -0.131 RESID 109 (A): 7.687 -0.049 1.829 -0.002 -1.206 0.463 RESID 110 (A): 1.226 -0.209 2.483 0.724 -0.363 0.478 RESID 111 (A): 1.516 0.076 0.353 0.398 -0.532 0.670 RESID 112 (F): 1.225 0.306 3.285 0.658 -1.062 -0.591 RESID 113 (V): -4.397 -0.305 -0.715 0.016 0.110 0.223 RESID 114 (K): -3.065 0.022 -0.182 0.254 0.466 0.369 RESID 115 (V): 0.906 -0.151 -0.134 0.219 0.065 0.821 RESID 116 (S): -2.715 -0.309 -0.925 -0.259 0.240 -0.127 RESID 117 (M): 0.008 -0.038 0.577 -1.069 -0.236 0.587 RESID 118 (D): 1.775 -0.353 -0.942 0.431 -1.333 0.106 RESID 119 (G): ----- ----- -0.394 0.247 ----- ----- RESID 120 (A): -3.943 0.091 1.846 -1.777 0.704 0.110 RESID 121 (P): ----- 0.107 ----- -0.862 2.299 ----- RESID 122 (Y): ----- 0.397 0.869 -2.018 -1.872 ----- RESID 123 (L): -3.228 0.131 ----- 0.220 0.026 0.916 RESID 124 (R): -4.100 ----- 0.917 -1.371 -1.295 0.432 RESID 125 (K): -2.767 0.067 -1.168 0.622 1.065 0.075 RESID 126 (I): 4.316 -0.030 -0.966 0.584 0.345 0.530 RESID 127 (D): 1.656 -0.216 1.876 -1.449 -2.205 -0.096 RESID 128 (L): 0.513 -0.206 0.554 1.571 0.440 0.286 RESID 129 (R): -3.707 0.173 0.418 -0.786 -0.152 0.012 RESID 130 (M): -0.503 0.109 -1.240 -1.164 -0.456 0.143 RESID 131 (Y): 3.073 0.121 -0.453 0.113 4.261 0.181 RESID 132 (K): -6.390 -0.230 -0.926 -2.982 0.662 -0.170 RESID 133 (S): -2.421 -0.476 -1.525 -0.286 0.972 -1.157 RESID 134 (Y): -5.711 0.320 1.570 1.955 0.805 -0.152 RESID 135 (D): ----- 0.544 0.293 0.020 1.197 ----- RESID 136 (E): 0.114 0.027 1.335 0.858 1.879 -0.905 RESID 137 (L): -2.260 -0.328 -0.749 -0.791 -0.656 -0.376 RESID 138 (S): -0.185 0.022 0.859 -0.245 ----- 0.247 RESID 139 (N): -0.554 -0.084 0.096 0.325 0.275 -0.124 RESID 140 (A): -0.258 0.251 1.244 0.318 0.640 -0.513 RESID 141 (L): -0.553 -0.013 -0.503 0.047 0.509 -0.010 RESID 142 (S): -0.934 -0.272 -0.610 -0.905 -0.487 -0.368 RESID 143 (N): -1.478 -0.205 -0.586 0.013 0.337 -0.578 RESID 144 (M): -0.481 -0.234 -1.708 0.801 1.849 -0.617 RESID 145 (F): -1.258 0.122 ----- -1.007 1.504 -1.107 RESID 147 (S): ----- 0.100 0.038 -0.593 0.270 ----- RESID 148 (F): 0.574 0.411 -0.621 -1.633 0.478 0.508 RESID 149 (T): -0.408 0.694 ----- -0.866 0.311 0.319 RESID 150 (M): -1.133 ----- 1.895 1.803 ----- 0.567 RESID 151 (G): ----- ----- 0.664 0.359 ----- ----- RESID 152 (K): 2.059 0.195 0.018 -1.309 0.187 -0.366 RESID 153 (H): 1.851 -0.263 2.602 0.598 1.943 0.632 RESID 154 (G): -2.447 ----- 0.948 0.846 ----- -0.258 RESID 155 (G): ----- ----- -1.308 0.068 ----- ----- RESID 156 (E): -1.861 0.274 -0.509 -1.440 0.931 0.026 RESID 157 (E): 1.687 0.104 -0.200 0.191 0.355 0.602 RESID 158 (G): 5.231 ----- -0.998 0.460 ----- 0.279 RESID 159 (M): -0.903 0.270 -1.748 -3.626 0.525 0.130 RESID 160 (I): 8.980 -0.132 -0.527 -1.881 0.336 0.857 RESID 161 (D): 5.098 -0.155 0.230 -0.330 -0.447 0.724 RESID 162 (F): 1.118 -0.139 0.243 -1.306 -1.714 -0.275 RESID 163 (M): 1.682 0.389 -1.628 -3.583 -0.288 0.059 RESID 164 (N): 0.788 0.200 -1.830 -2.493 0.803 -0.353 RESID 165 (E): 1.276 0.157 -2.053 -1.767 0.672 -0.005 RESID 166 (R): 1.824 0.204 -1.472 -0.881 0.678 0.293 RESID 167 (K): 0.328 0.258 -1.281 -3.341 0.539 0.474 RESID 168 (L): 2.030 0.188 -0.798 -1.671 0.145 0.604 RESID 169 (M): 1.247 0.385 -2.236 -3.526 0.541 0.670 RESID 170 (D): -0.545 0.147 -2.534 -2.543 0.020 -0.565 RESID 171 (L): 0.990 0.180 -1.293 -2.524 -0.181 -0.431 RESID 172 (V): 3.263 0.199 -2.293 -2.170 1.477 0.074 RESID 173 (N): 2.333 0.122 -1.601 -2.119 0.152 -0.388 RESID 174 (S): -0.154 -0.321 -0.241 2.131 1.256 -0.404 RESID 175 (W): -2.130 0.090 -0.035 -1.159 0.247 0.320 RESID 176 (D): 5.478 0.184 -0.345 -0.016 0.787 0.124 RESID 177 (Y): -2.025 0.257 0.713 -0.597 0.528 -0.540 RESID 178 (V): 1.687 0.224 1.038 1.253 1.282 1.332 RESID 179 (P): ----- 0.718 -0.402 -0.739 -0.832 ----- RESID 180 (S): 4.444 0.340 -0.453 0.024 1.635 1.419 RESID 181 (Y): -2.894 0.632 -2.612 0.326 1.671 0.297 RESID 182 (E): 2.134 -0.594 0.523 -0.743 -0.521 -0.899 RESID 183 (N): 0.966 0.517 1.622 -1.087 -0.314 0.795 RESID 184 (K): 0.499 0.036 -0.059 -0.011 0.410 -0.397 RESID 185 (D): -0.387 0.286 -0.956 0.200 0.655 -0.219 RESID 186 (G): 0.157 ----- 0.434 0.570 ----- -0.590 RESID 187 (N): 0.287 0.398 -0.921 0.049 0.501 -0.866 RESID 188 (W): 0.238 0.159 -0.065 0.187 -1.037 0.402 RESID 189 (M): 0.797 -0.125 0.540 -0.250 -2.637 -0.259 RESID 190 (L): -3.572 -0.022 0.585 0.217 -1.435 -0.349 RESID 191 (V): -6.277 -0.194 -0.258 0.259 -0.197 -0.244 RESID 192 (G): 0.031 ----- -0.135 -1.841 ----- 0.684 RESID 193 (D): -0.171 -0.164 -1.129 0.248 -1.072 -0.132 RESID 194 (V): -4.850 0.406 0.321 -0.350 0.973 -0.204 RESID 195 (P): ----- 0.289 -0.844 0.484 0.805 ----- RESID 196 (W): -3.077 -0.147 -3.059 0.773 -0.904 0.609 RESID 197 (P): ----- 0.002 0.821 0.062 -0.525 ----- RESID 198 (M): -1.590 -0.007 0.550 0.108 0.597 -0.491 RESID 199 (F): 2.967 -0.210 -0.414 -0.927 0.344 -0.608 RESID 200 (V): 1.364 -0.590 -0.549 0.825 -0.166 -0.305 RESID 201 (D): -2.382 -0.030 -0.390 -0.374 1.147 -0.990 RESID 202 (T): -3.105 0.239 -1.241 -1.151 2.565 -0.953 RESID 203 (C): 0.469 -0.072 0.809 0.677 -0.291 -0.042 RESID 204 (K): 0.500 0.005 -1.650 0.057 -0.728 1.380 RESID 205 (R): -1.452 0.078 -0.521 1.120 -0.334 0.085 RESID 206 (L): -1.865 0.574 1.584 -0.269 2.325 0.549 RESID 207 (R): 0.884 0.044 0.521 0.251 1.796 1.252 RESID 208 (L): 6.624 0.100 -1.959 0.360 -2.121 1.208 RESID 209 (M): 2.296 0.143 -0.273 -1.085 3.079 0.046 RESID 210 (K): 0.561 -0.764 0.620 1.429 -2.845 0.458 RESID 211 (G): 0.825 ----- -0.449 0.351 ----- -0.375 RESID 212 (S): -2.484 -0.065 -1.256 -0.884 0.272 0.059 RESID 213 (D): -0.141 0.231 -0.457 -1.636 1.638 0.100 RESID 214 (A): 3.574 -0.049 -0.710 -0.904 -0.481 0.609 RESID 215 (I): 0.420 -0.023 -1.538 -1.667 0.012 0.234 RESID 216 (G): 4.920 ----- -1.455 -1.220 ----- -0.020 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 98 Average Difference: -0.178 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 111 Average Difference: -0.071 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 105 Average Difference: 0.226 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 109 Average Difference: 0.440 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 98 Average Difference: -0.261 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 98 Average Difference: -0.070 +/- 0.559 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.005 0.389 RESID 107 (P): C 177.240 177.240 177.752 -0.512 RESID 107 (P): CA 63.440 63.440 63.736 -0.296 RESID 107 (P): CB 32.080 32.080 32.063 0.017 RESID 108 (E): N 120.900 120.900 114.640 6.260 RESID 108 (E): HA 4.224 4.224 3.928 0.296 RESID 108 (E): C 176.160 176.160 175.120 1.040 RESID 108 (E): CA 56.640 56.640 56.956 -0.316 RESID 108 (E): CB 29.820 29.820 28.391 1.429 RESID 108 (E): H 8.619 8.619 8.767 -0.148 RESID 109 (A): N 124.933 124.933 116.423 8.510 RESID 109 (A): HA 4.235 4.235 4.234 0.001 RESID 109 (A): C 177.000 177.000 175.332 1.668 RESID 109 (A): CA 52.330 52.330 51.995 0.335 RESID 109 (A): CB 19.410 19.410 19.954 -0.544 RESID 109 (A): H 8.177 8.177 7.695 0.482 RESID 110 (A): N 122.832 122.832 121.232 1.600 RESID 110 (A): HA 4.143 4.143 4.258 -0.115 RESID 110 (A): C 176.930 176.930 174.594 2.336 RESID 110 (A): CA 52.450 52.450 51.862 0.588 RESID 110 (A): CB 19.860 19.860 20.446 -0.586 RESID 110 (A): H 8.022 8.022 7.643 0.379 RESID 111 (A): N 126.532 126.532 126.006 0.526 RESID 111 (A): HA 4.499 4.499 4.305 0.194 RESID 111 (A): C 176.030 176.030 174.467 1.563 RESID 111 (A): CA 51.310 51.310 51.117 0.193 RESID 111 (A): CB 19.380 19.380 21.855 -2.475 RESID 111 (A): H 8.447 8.447 7.537 0.910 RESID 112 (F): N 117.718 117.718 119.205 -1.487 RESID 112 (F): HA 5.243 5.243 5.354 -0.111 RESID 112 (F): C 177.190 177.190 174.262 2.928 RESID 112 (F): CA 57.880 57.880 56.655 1.225 RESID 112 (F): CB 40.400 40.400 41.922 -1.522 RESID 112 (F): H 7.892 7.892 8.237 -0.345 RESID 113 (V): N 118.379 118.379 122.126 -3.747 RESID 113 (V): HA 4.572 4.572 4.891 -0.319 RESID 113 (V): C 174.840 174.840 175.518 -0.678 RESID 113 (V): CA 60.090 60.090 60.652 -0.562 RESID 113 (V): CB 35.480 35.480 35.078 0.402 RESID 113 (V): H 9.181 9.181 8.937 0.244 RESID 114 (K): N 122.749 122.749 126.756 -4.007 RESID 114 (K): HA 4.932 4.932 4.857 0.075 RESID 114 (K): C 175.590 175.590 175.828 -0.238 RESID 114 (K): CA 56.230 56.230 56.037 0.193 RESID 114 (K): CB 34.390 34.390 34.039 0.351 RESID 114 (K): H 8.579 8.579 8.278 0.301 RESID 115 (V): N 121.189 121.189 117.336 3.853 RESID 115 (V): HA 5.091 5.091 5.431 -0.340 RESID 115 (V): C 174.010 174.010 175.020 -1.010 RESID 115 (V): CA 60.360 60.360 60.359 0.001 RESID 115 (V): CB 34.430 34.430 34.211 0.219 RESID 115 (V): H 9.029 9.029 8.353 0.676 RESID 116 (S): N 120.227 120.227 120.987 -0.760 RESID 116 (S): HA 5.058 5.058 5.206 -0.148 RESID 116 (S): C 171.710 171.710 172.769 -1.059 RESID 116 (S): CA 56.050 56.050 56.198 -0.148 RESID 116 (S): CB 66.730 66.730 66.348 0.382 RESID 116 (S): H 8.278 8.278 8.155 0.123 RESID 117 (M): N 122.634 122.634 124.216 -1.582 RESID 117 (M): HA 4.620 4.620 4.787 -0.167 RESID 117 (M): C 174.980 174.980 174.865 0.115 RESID 117 (M): CA 53.960 53.960 53.813 0.147 RESID 117 (M): CB 35.600 35.600 35.221 0.379 RESID 117 (M): H 9.327 9.327 8.644 0.683 RESID 118 (D): N 128.529 128.529 127.580 0.949 RESID 118 (D): HA 4.260 4.260 4.489 -0.229 RESID 118 (D): C 176.280 176.280 177.278 -0.998 RESID 118 (D): CA 56.300 56.300 55.401 0.899 RESID 118 (D): CB 40.030 40.030 42.050 -2.020 RESID 118 (D): H 8.371 8.371 7.889 0.482 RESID 119 (G): C 173.272 173.272 173.788 -0.516 RESID 119 (G): CA 45.300 45.300 45.068 0.232 RESID 120 (A): N 123.553 123.553 127.564 -4.011 RESID 120 (A): HA 4.665 4.665 4.560 0.105 RESID 120 (A): C 177.420 177.420 175.521 1.899 RESID 120 (A): CA 49.070 49.070 50.804 -1.734 RESID 120 (A): CB 19.880 19.880 19.270 0.609 RESID 120 (A): H 8.100 8.100 7.901 0.199 RESID 121 (P): HA 4.580 4.580 4.529 0.051 RESID 121 (P): CA 62.530 62.530 63.238 -0.708 RESID 121 (P): CB 34.650 34.650 32.296 2.354 RESID 122 (Y): HA 4.782 4.782 4.728 0.054 RESID 122 (Y): C 174.700 174.700 173.937 0.763 RESID 122 (Y): CA 56.140 56.140 58.175 -2.035 RESID 122 (Y): CB 39.520 39.520 42.080 -2.560 RESID 123 (L): N 123.240 123.240 126.399 -3.159 RESID 123 (L): HA 5.075 5.075 4.959 0.116 RESID 123 (L): CA 54.530 54.530 54.730 -0.200 RESID 123 (L): CB 44.650 44.650 44.234 0.416 RESID 123 (L): H 8.654 8.654 8.719 -0.065 RESID 124 (R): N 120.697 120.697 124.127 -3.430 RESID 124 (R): C 174.580 174.580 173.754 0.826 RESID 124 (R): CA 53.480 53.480 55.426 -1.946 RESID 124 (R): CB 33.770 33.770 34.597 -0.827 RESID 124 (R): H 8.628 8.628 8.268 0.360 RESID 125 (K): N 120.083 120.083 125.730 -5.647 RESID 125 (K): HA 5.386 5.386 5.282 0.104 RESID 125 (K): C 175.079 175.079 176.420 -1.341 RESID 125 (K): CA 55.480 55.480 55.263 0.217 RESID 125 (K): CB 35.570 35.570 34.016 1.554 RESID 125 (K): H 8.444 8.444 8.431 0.013 RESID 126 (I): N 119.701 119.701 118.654 1.047 RESID 126 (I): HA 4.762 4.762 4.706 0.056 RESID 126 (I): C 172.190 172.190 173.370 -1.180 RESID 126 (I): CA 59.740 59.740 59.114 0.626 RESID 126 (I): CB 42.850 42.850 42.661 0.189 RESID 126 (I): H 9.072 9.072 8.801 0.271 RESID 127 (D): N 124.216 124.216 121.037 3.179 RESID 127 (D): HA 4.691 4.691 5.075 -0.384 RESID 127 (D): C 177.490 177.490 176.572 0.918 RESID 127 (D): CA 51.650 51.650 53.484 -1.834 RESID 127 (D): CB 40.650 40.650 42.836 -2.186 RESID 127 (D): H 8.536 8.536 8.704 -0.168 RESID 128 (L): N 123.495 123.495 123.279 0.216 RESID 128 (L): HA 4.251 4.251 4.475 -0.224 RESID 128 (L): C 178.320 178.320 178.159 0.161 RESID 128 (L): CA 57.640 57.640 56.861 0.779 RESID 128 (L): CB 42.650 42.650 41.667 0.983 RESID 128 (L): H 8.824 8.824 8.554 0.270 RESID 129 (R): N 113.196 113.196 117.776 -4.580 RESID 129 (R): HA 4.244 4.244 3.949 0.295 RESID 129 (R): C 177.870 177.870 177.226 0.644 RESID 129 (R): CA 57.520 57.520 58.590 -1.070 RESID 129 (R): CB 29.070 29.070 29.131 -0.061 RESID 129 (R): H 8.187 8.187 8.353 -0.166 RESID 130 (M): N 115.476 115.476 116.906 -1.430 RESID 130 (M): HA 4.076 4.076 3.983 0.093 RESID 130 (M): C 174.890 174.890 176.216 -1.326 RESID 130 (M): CA 55.880 55.880 56.997 -1.117 RESID 130 (M): CB 31.830 31.830 31.867 -0.037 RESID 130 (M): H 7.441 7.441 7.300 0.141 RESID 131 (Y): N 118.377 118.377 117.038 1.339 RESID 131 (Y): HA 4.818 4.818 4.710 0.108 RESID 131 (Y): C 174.610 174.610 175.162 -0.552 RESID 131 (Y): CA 56.410 56.410 56.560 -0.151 RESID 131 (Y): CB 41.180 41.180 38.096 3.083 RESID 131 (Y): H 7.458 7.458 7.348 0.110 RESID 132 (K): N 115.547 115.547 122.272 -6.725 RESID 132 (K): HA 4.331 4.331 4.577 -0.246 RESID 132 (K): C 174.910 174.910 176.098 -1.188 RESID 132 (K): CA 54.940 54.940 57.751 -2.811 RESID 132 (K): CB 33.960 33.960 33.385 0.575 RESID 132 (K): H 8.515 8.515 8.831 -0.316 RESID 133 (S): N 109.450 109.450 111.238 -1.788 RESID 133 (S): HA 3.386 3.386 3.851 -0.465 RESID 133 (S): C 173.020 173.020 174.019 -0.999 RESID 133 (S): CA 55.890 55.890 54.824 1.066 RESID 133 (S): CB 65.880 65.880 65.038 0.842 RESID 133 (S): H 6.309 6.309 7.435 -1.126 RESID 134 (Y): N 118.207 118.207 124.235 -6.028 RESID 134 (Y): HA 4.124 4.124 3.740 0.384 RESID 134 (Y): C 178.240 178.240 176.141 2.099 RESID 134 (Y): CA 62.280 62.280 59.788 2.492 RESID 134 (Y): CB 37.580 37.580 37.434 0.146 RESID 134 (Y): H 8.096 8.096 8.186 -0.090 RESID 135 (D): HA 4.375 4.375 3.784 0.591 RESID 135 (D): C 178.480 178.480 177.861 0.619 RESID 135 (D): CA 57.490 57.490 57.356 0.134 RESID 135 (D): CB 40.200 40.200 39.391 0.809 RESID 136 (E): N 119.614 119.614 119.479 0.135 RESID 136 (E): HA 3.995 3.995 3.952 0.043 RESID 136 (E): C 179.910 179.910 178.481 1.429 RESID 136 (E): CA 59.450 59.450 58.500 0.950 RESID 136 (E): CB 30.680 30.680 28.865 1.815 RESID 136 (E): H 7.486 7.486 8.289 -0.803 RESID 137 (L): N 120.713 120.713 122.897 -2.184 RESID 137 (L): HA 3.458 3.458 3.703 -0.245 RESID 137 (L): C 177.670 177.670 178.378 -0.708 RESID 137 (L): CA 57.720 57.720 58.560 -0.840 RESID 137 (L): CB 41.520 41.520 42.247 -0.727 RESID 137 (L): H 7.701 7.701 8.150 -0.449 RESID 138 (S): N 114.723 114.723 114.891 -0.168 RESID 138 (S): HA 4.017 4.017 3.963 0.054 RESID 138 (S): C 177.685 177.685 176.849 0.836 RESID 138 (S): CA 62.550 62.550 62.151 0.398 RESID 138 (S): H 8.792 8.792 8.510 0.282 RESID 139 (N): N 119.177 119.177 120.000 -0.823 RESID 139 (N): HA 4.378 4.378 4.440 -0.062 RESID 139 (N): C 177.141 177.141 177.059 0.082 RESID 139 (N): CA 56.490 56.490 56.206 0.284 RESID 139 (N): CB 38.750 38.750 38.443 0.307 RESID 139 (N): H 7.670 7.670 7.670 -0.000 RESID 140 (A): N 122.872 122.872 122.981 -0.109 RESID 140 (A): HA 4.183 4.183 3.967 0.216 RESID 140 (A): C 181.080 181.080 179.764 1.316 RESID 140 (A): CA 55.290 55.290 54.998 0.292 RESID 140 (A): CB 18.420 18.420 17.899 0.521 RESID 140 (A): H 7.728 7.728 8.228 -0.500 RESID 141 (L): N 118.281 118.281 119.048 -0.767 RESID 141 (L): HA 4.135 4.135 4.035 0.100 RESID 141 (L): C 178.750 178.750 179.158 -0.408 RESID 141 (L): CA 57.920 57.920 58.306 -0.386 RESID 141 (L): CB 41.670 41.670 41.106 0.563 RESID 141 (L): H 8.666 8.666 8.609 0.057 RESID 142 (S): N 113.847 113.847 115.093 -1.246 RESID 142 (S): HA 3.812 3.812 4.010 -0.198 RESID 142 (S): C 176.751 176.751 177.151 -0.400 RESID 142 (S): CA 61.100 61.100 62.198 -1.098 RESID 142 (S): CB 62.470 62.470 62.852 -0.382 RESID 142 (S): H 8.056 8.056 8.284 -0.228 RESID 143 (N): N 118.644 118.644 120.516 -1.872 RESID 143 (N): HA 4.575 4.575 4.731 -0.156 RESID 143 (N): C 177.294 177.294 178.094 -0.800 RESID 143 (N): CA 55.410 55.410 55.771 -0.361 RESID 143 (N): CB 39.080 39.080 38.852 0.228 RESID 143 (N): H 7.667 7.667 8.110 -0.443 RESID 144 (M): N 118.846 118.846 119.086 -0.240 RESID 144 (M): HA 4.104 4.104 4.308 -0.204 RESID 144 (M): C 176.950 176.950 178.662 -1.712 RESID 144 (M): CA 58.520 58.520 59.344 -0.825 RESID 144 (M): CB 34.110 34.110 33.370 0.740 RESID 144 (M): H 7.990 7.990 8.637 -0.647 RESID 145 (F): N 117.300 117.300 118.066 -0.766 RESID 145 (F): HA 4.626 4.626 4.410 0.216 RESID 145 (F): CA 59.540 59.540 59.866 -0.326 RESID 145 (F): CB 39.550 39.550 38.389 1.161 RESID 145 (F): H 7.940 7.940 8.778 -0.838 RESID 147 (S): HA 4.307 4.307 4.314 -0.007 RESID 147 (S): C 175.150 175.150 176.749 -1.599 RESID 147 (S): CA 60.140 60.140 60.526 -0.386 RESID 147 (S): CB 62.920 62.920 62.844 0.076 RESID 148 (F): N 120.870 120.870 121.187 -0.317 RESID 148 (F): HA 4.614 4.614 4.220 0.394 RESID 148 (F): C 176.465 176.465 176.068 0.397 RESID 148 (F): CA 58.970 58.970 59.582 -0.612 RESID 148 (F): CB 39.460 39.460 37.448 2.012 RESID 148 (F): H 7.904 7.904 7.882 0.022 RESID 149 (T): N 112.117 112.117 112.049 0.068 RESID 149 (T): HA 4.567 4.567 3.384 1.183 RESID 149 (T): CA 62.610 62.610 62.232 0.378 RESID 149 (T): CB 69.690 69.690 68.894 0.796 RESID 149 (T): H 7.948 7.948 6.725 1.223 RESID 150 (M): N 120.760 120.760 120.639 0.121 RESID 150 (M): C 176.360 176.360 175.636 0.724 RESID 150 (M): CA 56.440 56.440 56.761 -0.321 RESID 150 (M): H 8.117 8.117 7.431 0.686 RESID 151 (G): C 173.990 173.990 174.002 -0.012 RESID 151 (G): CA 45.410 45.410 44.525 0.885 RESID 152 (K): N 120.290 120.290 119.305 0.985 RESID 152 (K): HA 4.267 4.267 4.195 0.072 RESID 152 (K): C 176.328 176.328 176.456 -0.128 RESID 152 (K): CA 56.170 56.170 57.381 -1.211 RESID 152 (K): CB 33.060 33.060 32.762 0.298 RESID 152 (K): H 8.022 8.022 8.233 -0.211 RESID 153 (H): N 120.620 120.620 116.384 4.236 RESID 153 (H): HA 4.457 4.457 4.736 -0.279 RESID 153 (H): C 176.610 176.610 173.992 2.618 RESID 153 (H): CA 55.940 55.940 54.943 0.997 RESID 153 (H): CB 32.920 32.920 30.946 1.974 RESID 153 (H): H 8.339 8.339 7.498 0.841 RESID 154 (G): N 109.040 109.040 109.101 -0.061 RESID 154 (G): C 174.030 174.030 174.120 -0.090 RESID 154 (G): CA 45.500 45.500 44.418 1.082 RESID 154 (G): H 8.131 8.131 8.311 -0.180 RESID 155 (G): C 174.370 174.370 174.952 -0.582 RESID 155 (G): CA 45.438 45.438 44.722 0.716 RESID 156 (E): N 120.753 120.753 122.194 -1.441 RESID 156 (E): HA 4.263 4.263 4.063 0.200 RESID 156 (E): C 176.850 176.850 177.288 -0.438 RESID 156 (E): CA 57.000 57.000 58.368 -1.368 RESID 156 (E): CB 30.150 30.150 29.234 0.916 RESID 156 (E): H 8.435 8.435 8.218 0.217 RESID 157 (E): N 121.287 121.287 117.708 3.579 RESID 157 (E): HA 4.195 4.195 4.210 -0.015 RESID 157 (E): C 177.050 177.050 176.847 0.203 RESID 157 (E): CA 57.260 57.260 56.157 1.103 RESID 157 (E): CB 29.960 29.960 28.784 1.176 RESID 157 (E): H 8.612 8.612 8.036 0.576 RESID 158 (G): N 109.340 109.340 106.668 2.672 RESID 158 (G): C 174.230 174.230 175.607 -1.377 RESID 158 (G): CA 45.410 45.410 45.661 -0.251 RESID 158 (G): H 8.358 8.358 8.084 0.274 RESID 159 (M): N 119.686 119.686 120.429 -0.743 RESID 159 (M): HA 4.495 4.495 4.232 0.263 RESID 159 (M): C 176.290 176.290 178.447 -2.157 RESID 159 (M): CA 55.630 55.630 58.816 -3.186 RESID 159 (M): CB 32.930 32.930 32.157 0.773 RESID 159 (M): H 8.075 8.075 7.912 0.163 RESID 160 (I): N 121.601 121.601 112.979 8.622 RESID 160 (I): HA 4.056 4.056 3.962 0.094 RESID 160 (I): C 175.770 175.770 176.100 -0.330 RESID 160 (I): CA 61.500 61.500 63.540 -2.040 RESID 160 (I): CB 38.760 38.760 37.810 0.950 RESID 160 (I): H 8.103 8.103 7.391 0.712 RESID 161 (D): N 123.441 123.441 118.626 4.815 RESID 161 (D): HA 4.601 4.601 4.833 -0.232 RESID 161 (D): C 176.330 176.330 176.561 -0.231 RESID 161 (D): CA 54.270 54.270 54.750 -0.480 RESID 161 (D): CB 41.020 41.020 42.592 -1.572 RESID 161 (D): H 8.308 8.308 7.959 0.349 RESID 162 (F): N 120.739 120.739 120.310 0.429 RESID 162 (F): HA 4.477 4.477 4.931 -0.454 RESID 162 (F): C 176.250 176.250 175.787 0.463 RESID 162 (F): CA 58.840 58.840 59.721 -0.881 RESID 162 (F): CB 39.180 39.180 41.113 -1.933 RESID 162 (F): H 8.120 8.120 8.371 -0.251 RESID 163 (M): N 119.679 119.679 116.291 3.388 RESID 163 (M): HA 4.318 4.318 4.237 0.081 RESID 163 (M): C 176.360 176.360 177.282 -0.922 RESID 163 (M): CA 56.250 56.250 57.282 -1.032 RESID 163 (M): CB 32.050 32.050 32.811 -0.761 RESID 163 (M): H 8.238 8.238 7.657 0.581 RESID 164 (N): N 118.520 118.520 118.370 0.150 RESID 164 (N): HA 4.600 4.600 4.441 0.159 RESID 164 (N): C 175.490 175.490 176.705 -1.215 RESID 164 (N): CA 53.950 53.950 56.362 -2.412 RESID 164 (N): CB 38.830 38.830 38.594 0.236 RESID 164 (N): H 8.106 8.106 8.217 -0.111 RESID 165 (E): N 120.721 120.721 118.102 2.619 RESID 165 (E): HA 4.171 4.171 4.058 0.113 RESID 165 (E): C 176.863 176.863 178.346 -1.483 RESID 165 (E): CA 57.540 57.540 58.834 -1.294 RESID 165 (E): CB 30.010 30.010 29.078 0.932 RESID 165 (E): H 8.363 8.363 8.384 -0.021 RESID 166 (R): N 120.810 120.810 117.870 2.940 RESID 166 (R): HA 4.216 4.216 4.351 -0.135 RESID 166 (R): C 176.650 176.650 177.583 -0.933 RESID 166 (R): CA 56.920 56.920 56.312 0.608 RESID 166 (R): CB 30.240 30.240 30.235 0.004 RESID 166 (R): H 8.204 8.204 7.980 0.224 RESID 167 (K): N 121.032 121.032 122.183 -1.151 RESID 167 (K): HA 4.247 4.247 4.030 0.217 RESID 167 (K): C 176.970 176.970 178.273 -1.303 RESID 167 (K): CA 56.910 56.910 59.900 -2.990 RESID 167 (K): CB 32.710 32.710 31.985 0.725 RESID 167 (K): H 8.165 8.165 7.282 0.883 RESID 168 (L): N 121.735 121.735 119.649 2.086 RESID 168 (L): HA 4.242 4.242 4.117 0.125 RESID 168 (L): C 177.810 177.810 178.674 -0.864 RESID 168 (L): CA 56.230 56.230 58.205 -1.974 RESID 168 (L): CB 41.920 41.920 41.929 -0.010 RESID 168 (L): H 8.134 8.134 7.559 0.575 RESID 169 (M): N 118.827 118.827 115.987 2.840 RESID 169 (M): HA 4.370 4.370 4.142 0.228 RESID 169 (M): C 176.250 176.250 178.952 -2.702 RESID 169 (M): CA 56.220 56.220 57.460 -1.240 RESID 169 (M): CB 32.680 32.680 30.971 1.709 RESID 169 (M): H 8.166 8.166 8.105 0.061 RESID 170 (D): N 120.092 120.092 121.330 -1.238 RESID 170 (D): HA 4.560 4.560 4.461 0.099 RESID 170 (D): C 176.460 176.460 178.870 -2.410 RESID 170 (D): CA 55.080 55.080 57.312 -2.232 RESID 170 (D): CB 40.960 40.960 40.950 0.010 RESID 170 (D): H 8.103 8.103 8.195 -0.092 RESID 171 (L): N 121.430 121.430 120.708 0.722 RESID 171 (L): HA 4.276 4.276 4.061 0.215 RESID 171 (L): C 177.690 177.690 179.031 -1.341 RESID 171 (L): CA 55.750 55.750 58.253 -2.503 RESID 171 (L): CB 42.300 42.300 42.465 -0.165 RESID 171 (L): H 7.978 7.978 7.734 0.244 RESID 172 (V): N 119.177 119.177 115.624 3.553 RESID 172 (V): HA 3.951 3.951 3.819 0.132 RESID 172 (V): C 176.170 176.170 178.218 -2.048 RESID 172 (V): CA 63.200 63.200 65.873 -2.673 RESID 172 (V): CB 32.450 32.450 31.228 1.222 RESID 172 (V): H 7.961 7.961 8.022 -0.061 RESID 173 (N): N 120.385 120.385 117.894 2.491 RESID 173 (N): HA 4.636 4.636 4.520 0.116 RESID 173 (N): C 175.410 175.410 176.463 -1.053 RESID 173 (N): CA 53.490 53.490 55.475 -1.985 RESID 173 (N): CB 38.900 38.900 38.899 0.001 RESID 173 (N): H 8.314 8.314 8.437 -0.123 RESID 174 (S): N 115.710 115.710 116.365 -0.655 RESID 174 (S): HA 4.325 4.325 4.838 -0.513 RESID 174 (S): C 174.030 174.030 173.974 0.056 RESID 174 (S): CA 58.800 58.800 56.277 2.523 RESID 174 (S): CB 63.730 63.730 61.749 1.981 RESID 174 (S): H 8.095 8.095 8.634 -0.539 RESID 175 (W): N 122.048 122.048 124.526 -2.478 RESID 175 (W): HA 4.790 4.790 4.760 0.030 RESID 175 (W): C 175.660 175.660 175.686 -0.026 RESID 175 (W): CA 57.240 57.240 58.204 -0.964 RESID 175 (W): CB 29.440 29.440 29.351 0.089 RESID 175 (W): H 7.990 7.990 7.672 0.318 RESID 176 (D): N 122.594 122.594 117.059 5.535 RESID 176 (D): HA 4.620 4.620 4.348 0.272 RESID 176 (D): C 175.110 175.110 175.010 0.100 RESID 176 (D): CA 54.080 54.080 54.120 -0.039 RESID 176 (D): CB 40.600 40.600 40.023 0.577 RESID 176 (D): H 8.115 8.115 8.102 0.013 RESID 177 (Y): N 117.300 117.300 119.547 -2.247 RESID 177 (Y): HA 4.815 4.815 4.495 0.320 RESID 177 (Y): C 174.950 174.950 174.344 0.606 RESID 177 (Y): CA 57.240 57.240 58.339 -1.099 RESID 177 (Y): CB 41.000 41.000 40.146 0.854 RESID 177 (Y): H 7.045 7.045 7.465 -0.420 RESID 178 (V): N 120.189 120.189 116.736 3.453 RESID 178 (V): HA 4.660 4.660 4.421 0.239 RESID 178 (V): C 174.880 174.880 173.649 1.231 RESID 178 (V): CA 58.720 58.720 57.257 1.463 RESID 178 (V): CB 35.020 35.020 34.053 0.967 RESID 178 (V): H 9.283 9.283 7.986 1.297 RESID 179 (P): HA 5.216 5.216 4.396 0.820 RESID 179 (P): C 175.260 175.260 175.632 -0.372 RESID 179 (P): CA 62.400 62.400 63.803 -1.403 RESID 179 (P): CB 31.300 31.300 31.799 -0.499 RESID 180 (S): N 121.727 121.727 115.559 6.168 RESID 180 (S): HA 5.673 5.673 4.940 0.733 RESID 180 (S): C 172.380 172.380 172.799 -0.419 RESID 180 (S): CA 57.200 57.200 57.130 0.070 RESID 180 (S): CB 67.500 67.500 66.571 0.929 RESID 180 (S): H 9.473 9.473 8.144 1.329 RESID 181 (Y): N 120.791 120.791 117.727 3.064 RESID 181 (Y): HA 5.823 5.823 5.311 0.512 RESID 181 (Y): C 170.720 170.720 173.682 -2.962 RESID 181 (Y): CA 55.720 55.720 55.889 -0.169 RESID 181 (Y): CB 42.660 42.660 40.739 1.921 RESID 181 (Y): H 10.038 10.038 8.625 1.413 RESID 182 (E): N 123.435 123.435 120.505 2.930 RESID 182 (E): HA 3.771 3.771 5.165 -1.394 RESID 182 (E): C 176.220 176.220 176.420 -0.200 RESID 182 (E): CA 52.820 52.820 53.749 -0.929 RESID 182 (E): CB 31.480 31.480 33.248 -1.768 RESID 182 (E): H 7.688 7.688 8.993 -1.305 RESID 183 (N): N 125.467 125.467 122.637 2.830 RESID 183 (N): HA 5.245 5.245 4.993 0.252 RESID 183 (N): C 177.730 177.730 177.595 0.135 RESID 183 (N): CA 50.570 50.570 52.414 -1.844 RESID 183 (N): CB 39.530 39.530 40.426 -0.896 RESID 183 (N): H 8.344 8.344 8.204 0.140 RESID 184 (K): N 117.274 117.274 117.411 -0.137 RESID 184 (K): HA 3.884 3.884 4.018 -0.134 RESID 184 (K): C 176.600 176.600 177.037 -0.437 RESID 184 (K): CA 58.990 58.990 58.924 0.066 RESID 184 (K): CB 32.080 32.080 31.943 0.137 RESID 184 (K): H 8.111 8.111 9.200 -1.089 RESID 185 (D): N 117.703 117.703 118.594 -0.891 RESID 185 (D): HA 4.665 4.665 4.509 0.156 RESID 185 (D): C 176.030 176.030 176.613 -0.583 RESID 185 (D): CA 54.650 54.650 53.821 0.829 RESID 185 (D): CB 41.540 41.540 41.295 0.245 RESID 185 (D): H 7.415 7.415 8.219 -0.804 RESID 186 (G): N 107.505 107.505 107.755 -0.250 RESID 186 (G): C 173.700 173.700 173.197 0.503 RESID 186 (G): CA 45.170 45.170 45.407 -0.237 RESID 186 (G): H 8.061 8.061 7.789 0.272 RESID 187 (N): N 118.100 118.100 115.745 2.355 RESID 187 (N): HA 4.937 4.937 4.566 0.371 RESID 187 (N): C 173.730 173.730 174.386 -0.656 RESID 187 (N): CA 52.180 52.180 51.554 0.626 RESID 187 (N): CB 40.390 40.390 39.242 1.148 RESID 187 (N): H 7.548 7.548 7.901 -0.353 RESID 188 (W): N 121.730 121.730 121.851 -0.121 RESID 188 (W): HA 5.152 5.152 4.920 0.232 RESID 188 (W): C 176.260 176.260 176.243 0.017 RESID 188 (W): CA 56.840 56.840 56.673 0.167 RESID 188 (W): CB 29.820 29.820 30.889 -1.069 RESID 188 (W): H 8.536 8.536 8.261 0.275 RESID 189 (M): N 122.532 122.532 122.277 0.255 RESID 189 (M): HA 4.760 4.760 4.827 -0.067 RESID 189 (M): C 175.420 175.420 174.691 0.729 RESID 189 (M): CA 53.290 53.290 53.336 -0.046 RESID 189 (M): CB 35.040 35.040 36.640 -1.600 RESID 189 (M): H 9.013 9.013 9.033 -0.020 RESID 190 (L): N 121.676 121.676 123.241 -1.565 RESID 190 (L): HA 4.631 4.631 4.317 0.314 RESID 190 (L): C 177.510 177.510 177.031 0.479 RESID 190 (L): CA 55.210 55.210 54.398 0.812 RESID 190 (L): CB 41.670 41.670 42.387 -0.717 RESID 190 (L): H 8.566 8.566 8.701 -0.135 RESID 191 (V): N 121.066 121.066 123.452 -2.386 RESID 191 (V): HA 3.686 3.686 3.328 0.358 RESID 191 (V): C 176.318 176.318 176.576 -0.258 RESID 191 (V): CA 64.830 64.830 64.831 -0.001 RESID 191 (V): CB 32.090 32.090 32.071 0.019 RESID 191 (V): H 7.817 7.817 7.850 -0.033 RESID 192 (G): N 114.920 114.920 117.102 -2.182 RESID 192 (G): C 174.350 174.350 174.655 -0.305 RESID 192 (G): CA 43.470 43.470 45.254 -1.784 RESID 192 (G): H 8.748 8.748 8.536 0.212 RESID 193 (D): N 121.601 121.601 121.566 0.035 RESID 193 (D): HA 4.329 4.329 4.514 -0.185 RESID 193 (D): C 175.690 175.690 176.827 -1.137 RESID 193 (D): CA 56.310 56.310 55.845 0.465 RESID 193 (D): CB 40.610 40.610 41.654 -1.044 RESID 193 (D): H 8.367 8.367 8.232 0.135 RESID 194 (V): N 112.065 112.065 115.914 -3.849 RESID 194 (V): HA 5.003 5.003 4.628 0.375 RESID 194 (V): C 174.080 174.080 173.681 0.399 RESID 194 (V): CA 58.350 58.350 59.036 -0.686 RESID 194 (V): CB 32.930 32.930 32.344 0.586 RESID 194 (V): H 7.377 7.377 7.437 -0.060 RESID 195 (P): HA 4.711 4.711 4.478 0.233 RESID 195 (P): C 176.920 176.920 177.425 -0.505 RESID 195 (P): CA 63.660 63.660 62.956 0.704 RESID 195 (P): CB 33.210 33.210 32.498 0.711 RESID 196 (W): N 124.195 124.195 126.926 -2.731 RESID 196 (W): HA 4.199 4.199 4.556 -0.357 RESID 196 (W): C 172.670 172.670 175.735 -3.065 RESID 196 (W): CA 61.970 61.970 61.989 -0.019 RESID 196 (W): CB 26.790 26.790 27.537 -0.747 RESID 196 (W): H 9.414 9.414 9.112 0.302 RESID 197 (P): HA 4.011 4.011 3.916 0.095 RESID 197 (P): C 179.220 179.220 178.402 0.818 RESID 197 (P): CA 66.040 66.040 65.894 0.146 RESID 197 (P): CB 30.620 30.620 31.360 -0.740 RESID 198 (M): N 114.813 114.813 116.051 -1.238 RESID 198 (M): HA 4.240 4.240 4.152 0.088 RESID 198 (M): C 178.600 178.600 178.298 0.302 RESID 198 (M): CA 57.610 57.610 57.304 0.306 RESID 198 (M): CB 32.580 32.580 31.701 0.879 RESID 198 (M): H 6.956 6.956 7.502 -0.546 RESID 199 (F): N 124.744 124.744 121.616 3.128 RESID 199 (F): HA 3.752 3.752 4.015 -0.263 RESID 199 (F): C 176.220 176.220 177.483 -1.263 RESID 199 (F): CA 60.440 60.440 61.564 -1.124 RESID 199 (F): CB 39.420 39.420 38.828 0.592 RESID 199 (F): H 7.852 7.852 8.389 -0.537 RESID 200 (V): N 117.581 117.581 116.480 1.101 RESID 200 (V): HA 2.725 2.725 2.883 -0.158 RESID 200 (V): C 176.940 176.940 176.123 0.817 RESID 200 (V): CA 66.010 66.010 64.793 1.217 RESID 200 (V): CB 31.020 31.020 30.734 0.286 RESID 200 (V): H 7.538 7.538 7.766 -0.228 RESID 201 (D): N 114.814 114.814 117.172 -2.358 RESID 201 (D): HA 4.419 4.419 4.553 -0.134 RESID 201 (D): C 177.150 177.150 176.897 0.253 RESID 201 (D): CA 56.140 56.140 56.431 -0.291 RESID 201 (D): CB 42.100 42.100 41.735 0.365 RESID 201 (D): H 6.829 6.829 7.071 -0.242 RESID 202 (T): N 107.956 107.956 113.633 -5.677 RESID 202 (T): HA 4.409 4.409 4.265 0.144 RESID 202 (T): C 173.950 173.950 174.944 -0.994 RESID 202 (T): CA 61.910 61.910 61.508 0.402 RESID 202 (T): CB 71.870 71.870 69.101 2.769 RESID 202 (T): H 7.317 7.317 8.022 -0.705 RESID 203 (C): N 122.140 122.140 121.228 0.912 RESID 203 (C): HA 4.061 4.061 3.448 0.613 RESID 203 (C): C 174.570 174.570 174.003 0.567 RESID 203 (C): CA 60.400 60.400 59.145 1.255 RESID 203 (C): CB 26.460 26.460 25.862 0.598 RESID 203 (C): H 7.741 7.741 7.707 0.034 RESID 204 (K): N 127.007 127.007 124.732 2.275 RESID 204 (K): HA 4.529 4.529 4.567 -0.038 RESID 204 (K): C 174.500 174.500 176.170 -1.670 RESID 204 (K): CA 56.450 56.450 56.454 -0.004 RESID 204 (K): CB 34.080 34.080 35.575 -1.495 RESID 204 (K): H 9.397 9.397 7.717 1.680 RESID 205 (R): N 116.293 116.293 119.487 -3.194 RESID 205 (R): HA 4.742 4.742 4.697 0.045 RESID 205 (R): C 173.430 173.430 173.605 -0.175 RESID 205 (R): CA 56.330 56.330 55.378 0.952 RESID 205 (R): CB 33.650 33.650 33.217 0.434 RESID 205 (R): H 7.618 7.618 7.525 0.093 RESID 206 (L): N 121.938 121.938 126.719 -4.781 RESID 206 (L): HA 5.587 5.587 5.101 0.486 RESID 206 (L): C 175.560 175.560 174.200 1.360 RESID 206 (L): CA 54.590 54.590 54.383 0.207 RESID 206 (L): CB 48.280 48.280 46.283 1.997 RESID 206 (L): H 8.970 8.970 8.824 0.146 RESID 207 (R): N 123.937 123.937 123.885 0.052 RESID 207 (R): HA 5.171 5.171 5.163 0.008 RESID 207 (R): C 174.620 174.620 174.462 0.158 RESID 207 (R): CA 54.770 54.770 54.497 0.273 RESID 207 (R): CB 35.230 35.230 33.125 2.105 RESID 207 (R): H 9.493 9.493 8.931 0.562 RESID 208 (L): N 128.458 128.458 124.950 3.508 RESID 208 (L): HA 4.717 4.717 4.475 0.242 RESID 208 (L): C 174.230 174.230 175.824 -1.594 RESID 208 (L): CA 54.370 54.370 54.307 0.062 RESID 208 (L): CB 41.210 41.210 43.076 -1.866 RESID 208 (L): H 9.097 9.097 8.076 1.021 RESID 209 (M): N 123.141 123.141 123.557 -0.416 RESID 209 (M): HA 4.632 4.632 4.475 0.157 RESID 209 (M): C 175.320 175.320 175.383 -0.063 RESID 209 (M): CA 54.090 54.090 55.577 -1.486 RESID 209 (M): CB 35.800 35.800 32.286 3.514 RESID 209 (M): H 8.396 8.396 8.115 0.281 RESID 210 (K): N 123.892 123.892 123.554 0.338 RESID 210 (K): HA 3.922 3.922 4.361 -0.439 RESID 210 (K): C 177.680 177.680 176.668 1.012 RESID 210 (K): CA 56.710 56.710 54.899 1.811 RESID 210 (K): CB 32.750 32.750 35.267 -2.517 RESID 210 (K): H 9.029 9.029 8.273 0.756 RESID 211 (G): N 112.179 112.179 112.077 0.102 RESID 211 (G): C 174.650 174.650 175.070 -0.420 RESID 211 (G): CA 46.450 46.450 46.156 0.294 RESID 211 (G): H 8.277 8.277 8.091 0.186 RESID 212 (S): N 114.048 114.048 116.765 -2.717 RESID 212 (S): HA 4.259 4.259 4.250 0.009 RESID 212 (S): C 174.810 174.810 176.248 -1.438 RESID 212 (S): CA 58.990 58.990 60.074 -1.083 RESID 212 (S): CB 63.390 63.390 63.009 0.381 RESID 212 (S): H 8.160 8.160 8.030 0.130 RESID 213 (D): N 121.457 121.457 121.742 -0.285 RESID 213 (D): HA 4.593 4.593 4.316 0.277 RESID 213 (D): C 176.150 176.150 176.645 -0.495 RESID 213 (D): CA 54.750 54.750 56.361 -1.611 RESID 213 (D): CB 41.230 41.230 39.528 1.702 RESID 213 (D): H 7.979 7.979 7.819 0.160 RESID 214 (A): N 123.338 123.338 119.780 3.558 RESID 214 (A): HA 4.261 4.261 4.327 -0.066 RESID 214 (A): C 177.420 177.420 177.783 -0.363 RESID 214 (A): CA 52.630 52.630 53.172 -0.542 RESID 214 (A): CB 19.210 19.210 19.677 -0.467 RESID 214 (A): H 7.904 7.904 7.472 0.432 RESID 215 (I): N 118.593 118.593 117.693 0.900 RESID 215 (I): HA 4.057 4.057 4.201 -0.144 RESID 215 (I): C 176.550 176.550 178.116 -1.566 RESID 215 (I): CA 61.650 61.650 62.623 -0.973 RESID 215 (I): CB 38.510 38.510 38.767 -0.257 RESID 215 (I): H 7.709 7.709 7.418 0.291 RESID 216 (G): N 112.445 112.445 108.284 4.161 RESID 216 (G): C 173.280 173.280 174.736 -1.456 RESID 216 (G): CA 45.330 45.330 46.641 -1.311 RESID 216 (G): H 8.297 8.297 8.318 -0.021 N HA C CA CB H RESID 108 (E): 6.260 0.296 1.040 -0.316 1.429 -0.148 RESID 109 (A): 8.510 0.001 1.668 0.335 -0.544 0.482 RESID 110 (A): 1.600 -0.115 2.336 0.588 -0.586 0.379 RESID 111 (A): 0.526 0.194 1.563 0.193 -2.475 0.910 RESID 112 (F): -1.487 -0.111 2.928 1.225 -1.522 -0.345 RESID 113 (V): -3.747 -0.319 -0.678 -0.562 0.402 0.244 RESID 114 (K): -4.007 0.075 -0.238 0.193 0.351 0.301 RESID 115 (V): 3.853 -0.340 -1.010 0.001 0.219 0.676 RESID 116 (S): -0.760 -0.148 -1.059 -0.148 0.382 0.123 RESID 117 (M): -1.582 -0.167 0.115 0.147 0.379 0.683 RESID 118 (D): 0.949 -0.229 -0.998 0.899 -2.020 0.482 RESID 119 (G): ----- ----- -0.516 0.232 ----- ----- RESID 120 (A): -4.011 0.105 1.899 -1.734 0.609 0.199 RESID 121 (P): ----- 0.051 ----- -0.708 2.354 ----- RESID 122 (Y): ----- 0.054 0.763 -2.035 -2.560 ----- RESID 123 (L): -3.159 0.116 ----- -0.200 0.416 -0.065 RESID 124 (R): -3.430 ----- 0.826 -1.946 -0.827 0.360 RESID 125 (K): -5.647 0.104 -1.341 0.217 1.554 0.013 RESID 126 (I): 1.047 0.056 -1.180 0.626 0.189 0.271 RESID 127 (D): 3.179 -0.384 0.918 -1.834 -2.186 -0.168 RESID 128 (L): 0.216 -0.224 0.161 0.779 0.983 0.270 RESID 129 (R): -4.580 0.295 0.644 -1.070 -0.061 -0.166 RESID 130 (M): -1.430 0.093 -1.326 -1.117 -0.037 0.141 RESID 131 (Y): 1.339 0.108 -0.552 -0.151 3.083 0.110 RESID 132 (K): -6.725 -0.246 -1.188 -2.811 0.575 -0.316 RESID 133 (S): -1.788 -0.465 -0.999 1.066 0.842 -1.126 RESID 134 (Y): -6.028 0.384 2.099 2.492 0.146 -0.090 RESID 135 (D): ----- 0.591 0.619 0.134 0.809 ----- RESID 136 (E): 0.135 0.043 1.429 0.950 1.815 -0.803 RESID 137 (L): -2.184 -0.245 -0.708 -0.840 -0.727 -0.449 RESID 138 (S): -0.168 0.054 0.836 0.398 ----- 0.282 RESID 139 (N): -0.823 -0.062 0.082 0.284 0.307 -0.000 RESID 140 (A): -0.109 0.216 1.316 0.292 0.521 -0.500 RESID 141 (L): -0.767 0.100 -0.408 -0.386 0.563 0.057 RESID 142 (S): -1.246 -0.198 -0.400 -1.098 -0.382 -0.228 RESID 143 (N): -1.872 -0.156 -0.800 -0.361 0.228 -0.443 RESID 144 (M): -0.240 -0.204 -1.712 -0.825 0.740 -0.647 RESID 145 (F): -0.766 0.216 ----- -0.326 1.161 -0.838 RESID 147 (S): ----- -0.007 -1.599 -0.386 0.076 ----- RESID 148 (F): -0.317 0.394 0.397 -0.612 2.012 0.022 RESID 149 (T): 0.068 1.183 ----- 0.378 0.796 1.223 RESID 150 (M): 0.121 ----- 0.724 -0.321 ----- 0.686 RESID 151 (G): ----- ----- -0.012 0.885 ----- ----- RESID 152 (K): 0.985 0.072 -0.128 -1.211 0.298 -0.211 RESID 153 (H): 4.236 -0.279 2.618 0.997 1.974 0.841 RESID 154 (G): -0.061 ----- -0.090 1.082 ----- -0.180 RESID 155 (G): ----- ----- -0.582 0.716 ----- ----- RESID 156 (E): -1.441 0.200 -0.438 -1.368 0.916 0.217 RESID 157 (E): 3.579 -0.015 0.203 1.103 1.176 0.576 RESID 158 (G): 2.672 ----- -1.377 -0.251 ----- 0.274 RESID 159 (M): -0.743 0.263 -2.157 -3.186 0.773 0.163 RESID 160 (I): 8.622 0.094 -0.330 -2.040 0.950 0.712 RESID 161 (D): 4.815 -0.232 -0.231 -0.480 -1.572 0.349 RESID 162 (F): 0.429 -0.454 0.463 -0.881 -1.933 -0.251 RESID 163 (M): 3.388 0.081 -0.922 -1.032 -0.761 0.581 RESID 164 (N): 0.150 0.159 -1.215 -2.412 0.236 -0.111 RESID 165 (E): 2.619 0.113 -1.483 -1.294 0.932 -0.021 RESID 166 (R): 2.940 -0.135 -0.933 0.608 0.004 0.224 RESID 167 (K): -1.151 0.217 -1.303 -2.990 0.725 0.883 RESID 168 (L): 2.086 0.125 -0.864 -1.974 -0.010 0.575 RESID 169 (M): 2.840 0.228 -2.702 -1.240 1.709 0.061 RESID 170 (D): -1.238 0.099 -2.410 -2.232 0.010 -0.092 RESID 171 (L): 0.722 0.215 -1.341 -2.503 -0.165 0.244 RESID 172 (V): 3.553 0.132 -2.048 -2.673 1.222 -0.061 RESID 173 (N): 2.491 0.116 -1.053 -1.985 0.001 -0.123 RESID 174 (S): -0.655 -0.513 0.056 2.523 1.981 -0.539 RESID 175 (W): -2.478 0.030 -0.026 -0.964 0.089 0.318 RESID 176 (D): 5.535 0.272 0.100 -0.039 0.577 0.013 RESID 177 (Y): -2.247 0.320 0.606 -1.099 0.854 -0.420 RESID 178 (V): 3.453 0.239 1.231 1.463 0.967 1.297 RESID 179 (P): ----- 0.820 -0.372 -1.403 -0.499 ----- RESID 180 (S): 6.168 0.733 -0.419 0.070 0.929 1.329 RESID 181 (Y): 3.064 0.512 -2.962 -0.169 1.921 1.413 RESID 182 (E): 2.930 -1.394 -0.200 -0.929 -1.768 -1.305 RESID 183 (N): 2.830 0.252 0.135 -1.844 -0.896 0.140 RESID 184 (K): -0.137 -0.134 -0.437 0.066 0.137 -1.089 RESID 185 (D): -0.891 0.156 -0.583 0.829 0.245 -0.804 RESID 186 (G): -0.250 ----- 0.503 -0.237 ----- 0.272 RESID 187 (N): 2.355 0.371 -0.656 0.626 1.148 -0.353 RESID 188 (W): -0.121 0.232 0.017 0.167 -1.069 0.275 RESID 189 (M): 0.255 -0.067 0.729 -0.046 -1.600 -0.020 RESID 190 (L): -1.565 0.314 0.479 0.812 -0.717 -0.135 RESID 191 (V): -2.386 0.358 -0.258 -0.001 0.019 -0.033 RESID 192 (G): -2.182 ----- -0.305 -1.784 ----- 0.212 RESID 193 (D): 0.035 -0.185 -1.137 0.465 -1.044 0.135 RESID 194 (V): -3.849 0.375 0.399 -0.686 0.586 -0.060 RESID 195 (P): ----- 0.233 -0.505 0.704 0.711 ----- RESID 196 (W): -2.731 -0.357 -3.065 -0.019 -0.747 0.302 RESID 197 (P): ----- 0.095 0.818 0.146 -0.740 ----- RESID 198 (M): -1.238 0.088 0.302 0.306 0.879 -0.546 RESID 199 (F): 3.128 -0.263 -1.263 -1.124 0.592 -0.537 RESID 200 (V): 1.101 -0.158 0.817 1.217 0.286 -0.228 RESID 201 (D): -2.358 -0.134 0.253 -0.291 0.365 -0.242 RESID 202 (T): -5.677 0.144 -0.994 0.402 2.769 -0.705 RESID 203 (C): 0.912 0.613 0.567 1.255 0.598 0.034 RESID 204 (K): 2.275 -0.038 -1.670 -0.004 -1.495 1.680 RESID 205 (R): -3.194 0.045 -0.175 0.952 0.434 0.093 RESID 206 (L): -4.781 0.486 1.360 0.207 1.997 0.146 RESID 207 (R): 0.052 0.008 0.158 0.273 2.105 0.562 RESID 208 (L): 3.508 0.242 -1.594 0.062 -1.866 1.021 RESID 209 (M): -0.416 0.157 -0.063 -1.486 3.514 0.281 RESID 210 (K): 0.338 -0.439 1.012 1.811 -2.517 0.756 RESID 211 (G): 0.102 ----- -0.420 0.294 ----- 0.186 RESID 212 (S): -2.717 0.009 -1.438 -1.083 0.381 0.130 RESID 213 (D): -0.285 0.277 -0.495 -1.611 1.702 0.160 RESID 214 (A): 3.558 -0.066 -0.363 -0.542 -0.467 0.432 RESID 215 (I): 0.900 -0.144 -1.566 -0.973 -0.257 0.291 RESID 216 (G): 4.161 ----- -1.456 -1.311 ----- -0.021 DATA CS_STAT_INFO N RMS: 2.978 ppm Count: 98 Average Difference: -0.193 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 111 Average Difference: -0.071 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 105 Average Difference: 0.248 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 109 Average Difference: 0.330 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 98 Average Difference: -0.261 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 98 Average Difference: -0.109 +/- 0.535 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.254 0.140 RESID 107 (P): C 177.240 177.240 177.247 -0.007 RESID 107 (P): CA 63.440 63.440 63.174 0.266 RESID 107 (P): CB 32.080 32.080 31.840 0.240 RESID 108 (E): N 120.900 120.900 115.206 5.694 RESID 108 (E): HA 4.224 4.224 3.927 0.297 RESID 108 (E): C 176.160 176.160 175.051 1.109 RESID 108 (E): CA 56.640 56.640 56.954 -0.314 RESID 108 (E): CB 29.820 29.820 28.300 1.520 RESID 108 (E): H 8.619 8.619 8.751 -0.132 RESID 109 (A): N 124.933 124.933 115.872 9.061 RESID 109 (A): HA 4.235 4.235 4.210 0.025 RESID 109 (A): C 177.000 177.000 175.332 1.668 RESID 109 (A): CA 52.330 52.330 52.128 0.202 RESID 109 (A): CB 19.410 19.410 19.625 -0.215 RESID 109 (A): H 8.177 8.177 7.628 0.549 RESID 110 (A): N 122.832 122.832 120.787 2.045 RESID 110 (A): HA 4.143 4.143 4.278 -0.135 RESID 110 (A): C 176.930 176.930 174.360 2.570 RESID 110 (A): CA 52.450 52.450 52.260 0.190 RESID 110 (A): CB 19.860 19.860 19.741 0.119 RESID 110 (A): H 8.022 8.022 7.654 0.368 RESID 111 (A): N 126.532 126.532 125.712 0.820 RESID 111 (A): HA 4.499 4.499 4.246 0.253 RESID 111 (A): C 176.030 176.030 174.516 1.514 RESID 111 (A): CA 51.310 51.310 51.121 0.189 RESID 111 (A): CB 19.380 19.380 21.815 -2.435 RESID 111 (A): H 8.447 8.447 7.507 0.940 RESID 112 (F): N 117.718 117.718 120.399 -2.681 RESID 112 (F): HA 5.243 5.243 5.320 -0.077 RESID 112 (F): C 177.190 177.190 174.413 2.777 RESID 112 (F): CA 57.880 57.880 56.491 1.389 RESID 112 (F): CB 40.400 40.400 42.087 -1.687 RESID 112 (F): H 7.892 7.892 8.243 -0.351 RESID 113 (V): N 118.379 118.379 121.991 -3.612 RESID 113 (V): HA 4.572 4.572 4.862 -0.290 RESID 113 (V): C 174.840 174.840 175.515 -0.675 RESID 113 (V): CA 60.090 60.090 60.696 -0.606 RESID 113 (V): CB 35.480 35.480 34.525 0.955 RESID 113 (V): H 9.181 9.181 8.985 0.196 RESID 114 (K): N 122.749 122.749 126.662 -3.913 RESID 114 (K): HA 4.932 4.932 4.639 0.293 RESID 114 (K): C 175.590 175.590 175.564 0.026 RESID 114 (K): CA 56.230 56.230 56.767 -0.538 RESID 114 (K): CB 34.390 34.390 33.740 0.650 RESID 114 (K): H 8.579 8.579 8.095 0.484 RESID 115 (V): N 121.189 121.189 122.458 -1.269 RESID 115 (V): HA 5.091 5.091 5.180 -0.089 RESID 115 (V): C 174.010 174.010 175.027 -1.017 RESID 115 (V): CA 60.360 60.360 60.669 -0.309 RESID 115 (V): CB 34.430 34.430 32.572 1.858 RESID 115 (V): H 9.029 9.029 8.669 0.360 RESID 116 (S): N 120.227 120.227 122.022 -1.795 RESID 116 (S): HA 5.058 5.058 5.279 -0.221 RESID 116 (S): C 171.710 171.710 172.817 -1.107 RESID 116 (S): CA 56.050 56.050 56.314 -0.264 RESID 116 (S): CB 66.730 66.730 66.100 0.630 RESID 116 (S): H 8.278 8.278 8.378 -0.100 RESID 117 (M): N 122.634 122.634 124.732 -2.098 RESID 117 (M): HA 4.620 4.620 4.928 -0.308 RESID 117 (M): C 174.980 174.980 174.854 0.126 RESID 117 (M): CA 53.960 53.960 54.506 -0.546 RESID 117 (M): CB 35.600 35.600 35.710 -0.110 RESID 117 (M): H 9.327 9.327 8.822 0.505 RESID 118 (D): N 128.529 128.529 127.143 1.386 RESID 118 (D): HA 4.260 4.260 4.577 -0.317 RESID 118 (D): C 176.280 176.280 177.086 -0.806 RESID 118 (D): CA 56.300 56.300 55.659 0.641 RESID 118 (D): CB 40.030 40.030 42.142 -2.112 RESID 118 (D): H 8.371 8.371 8.018 0.353 RESID 119 (G): C 173.272 173.272 173.623 -0.351 RESID 119 (G): CA 45.300 45.300 44.871 0.429 RESID 120 (A): N 123.553 123.553 127.254 -3.701 RESID 120 (A): HA 4.665 4.665 4.519 0.146 RESID 120 (A): C 177.420 177.420 175.561 1.859 RESID 120 (A): CA 49.070 49.070 51.051 -1.981 RESID 120 (A): CB 19.880 19.880 19.096 0.784 RESID 120 (A): H 8.100 8.100 8.143 -0.043 RESID 121 (P): HA 4.580 4.580 4.503 0.077 RESID 121 (P): CA 62.530 62.530 63.336 -0.806 RESID 121 (P): CB 34.650 34.650 32.181 2.469 RESID 122 (Y): HA 4.782 4.782 4.873 -0.091 RESID 122 (Y): C 174.700 174.700 173.470 1.230 RESID 122 (Y): CA 56.140 56.140 58.136 -1.996 RESID 122 (Y): CB 39.520 39.520 42.625 -3.105 RESID 123 (L): N 123.240 123.240 124.941 -1.701 RESID 123 (L): HA 5.075 5.075 4.701 0.374 RESID 123 (L): CA 54.530 54.530 54.184 0.346 RESID 123 (L): CB 44.650 44.650 44.792 -0.142 RESID 123 (L): H 8.654 8.654 7.933 0.721 RESID 124 (R): N 120.697 120.697 124.968 -4.271 RESID 124 (R): C 174.580 174.580 173.642 0.938 RESID 124 (R): CA 53.480 53.480 54.231 -0.751 RESID 124 (R): CB 33.770 33.770 34.499 -0.729 RESID 124 (R): H 8.628 8.628 8.155 0.473 RESID 125 (K): N 120.083 120.083 125.104 -5.021 RESID 125 (K): HA 5.386 5.386 5.307 0.079 RESID 125 (K): C 175.079 175.079 176.430 -1.351 RESID 125 (K): CA 55.480 55.480 54.854 0.626 RESID 125 (K): CB 35.570 35.570 33.838 1.732 RESID 125 (K): H 8.444 8.444 8.387 0.057 RESID 126 (I): N 119.701 119.701 117.283 2.418 RESID 126 (I): HA 4.762 4.762 4.736 0.026 RESID 126 (I): C 172.190 172.190 173.429 -1.239 RESID 126 (I): CA 59.740 59.740 59.043 0.697 RESID 126 (I): CB 42.850 42.850 42.460 0.390 RESID 126 (I): H 9.072 9.072 8.781 0.291 RESID 127 (D): N 124.216 124.216 121.322 2.894 RESID 127 (D): HA 4.691 4.691 5.140 -0.449 RESID 127 (D): C 177.490 177.490 176.395 1.095 RESID 127 (D): CA 51.650 51.650 53.187 -1.537 RESID 127 (D): CB 40.650 40.650 42.656 -2.006 RESID 127 (D): H 8.536 8.536 8.783 -0.247 RESID 128 (L): N 123.495 123.495 123.728 -0.233 RESID 128 (L): HA 4.251 4.251 4.438 -0.187 RESID 128 (L): C 178.320 178.320 178.016 0.304 RESID 128 (L): CA 57.640 57.640 56.583 1.057 RESID 128 (L): CB 42.650 42.650 42.202 0.449 RESID 128 (L): H 8.824 8.824 8.676 0.148 RESID 129 (R): N 113.196 113.196 118.274 -5.078 RESID 129 (R): HA 4.244 4.244 4.019 0.225 RESID 129 (R): C 177.870 177.870 177.597 0.273 RESID 129 (R): CA 57.520 57.520 58.367 -0.847 RESID 129 (R): CB 29.070 29.070 29.208 -0.138 RESID 129 (R): H 8.187 8.187 8.398 -0.211 RESID 130 (M): N 115.476 115.476 117.024 -1.548 RESID 130 (M): HA 4.076 4.076 3.980 0.096 RESID 130 (M): C 174.890 174.890 176.181 -1.291 RESID 130 (M): CA 55.880 55.880 57.024 -1.144 RESID 130 (M): CB 31.830 31.830 31.956 -0.126 RESID 130 (M): H 7.441 7.441 7.342 0.099 RESID 131 (Y): N 118.377 118.377 116.388 1.989 RESID 131 (Y): HA 4.818 4.818 4.645 0.173 RESID 131 (Y): C 174.610 174.610 175.302 -0.692 RESID 131 (Y): CA 56.410 56.410 56.804 -0.394 RESID 131 (Y): CB 41.180 41.180 37.893 3.287 RESID 131 (Y): H 7.458 7.458 7.211 0.247 RESID 132 (K): N 115.547 115.547 122.464 -6.917 RESID 132 (K): HA 4.331 4.331 4.652 -0.321 RESID 132 (K): C 174.910 174.910 175.689 -0.779 RESID 132 (K): CA 54.940 54.940 57.326 -2.386 RESID 132 (K): CB 33.960 33.960 33.383 0.577 RESID 132 (K): H 8.515 8.515 8.711 -0.196 RESID 133 (S): N 109.450 109.450 112.206 -2.756 RESID 133 (S): HA 3.386 3.386 3.943 -0.557 RESID 133 (S): C 173.020 173.020 174.143 -1.123 RESID 133 (S): CA 55.890 55.890 55.571 0.319 RESID 133 (S): CB 65.880 65.880 64.556 1.324 RESID 133 (S): H 6.309 6.309 7.423 -1.114 RESID 134 (Y): N 118.207 118.207 123.298 -5.091 RESID 134 (Y): HA 4.124 4.124 3.510 0.614 RESID 134 (Y): C 178.240 178.240 176.731 1.509 RESID 134 (Y): CA 62.280 62.280 60.202 2.078 RESID 134 (Y): CB 37.580 37.580 36.675 0.905 RESID 134 (Y): H 8.096 8.096 7.808 0.288 RESID 135 (D): HA 4.375 4.375 4.382 -0.007 RESID 135 (D): C 178.480 178.480 178.309 0.171 RESID 135 (D): CA 57.490 57.490 57.634 -0.144 RESID 135 (D): CB 40.200 40.200 39.360 0.840 RESID 136 (E): N 119.614 119.614 120.144 -0.530 RESID 136 (E): HA 3.995 3.995 3.990 0.005 RESID 136 (E): C 179.910 179.910 178.533 1.377 RESID 136 (E): CA 59.450 59.450 58.539 0.911 RESID 136 (E): CB 30.680 30.680 28.899 1.781 RESID 136 (E): H 7.486 7.486 8.301 -0.815 RESID 137 (L): N 120.713 120.713 122.982 -2.269 RESID 137 (L): HA 3.458 3.458 3.844 -0.386 RESID 137 (L): C 177.670 177.670 178.325 -0.655 RESID 137 (L): CA 57.720 57.720 57.880 -0.160 RESID 137 (L): CB 41.520 41.520 41.280 0.240 RESID 137 (L): H 7.701 7.701 8.138 -0.437 RESID 138 (S): N 114.723 114.723 115.000 -0.277 RESID 138 (S): HA 4.017 4.017 4.010 0.007 RESID 138 (S): C 177.685 177.685 176.684 1.001 RESID 138 (S): CA 62.550 62.550 62.091 0.459 RESID 138 (S): H 8.792 8.792 8.481 0.311 RESID 139 (N): N 119.177 119.177 120.356 -1.179 RESID 139 (N): HA 4.378 4.378 4.421 -0.043 RESID 139 (N): C 177.141 177.141 177.425 -0.284 RESID 139 (N): CA 56.490 56.490 56.676 -0.186 RESID 139 (N): CB 38.750 38.750 38.436 0.314 RESID 139 (N): H 7.670 7.670 7.729 -0.059 RESID 140 (A): N 122.872 122.872 123.102 -0.230 RESID 140 (A): HA 4.183 4.183 3.997 0.186 RESID 140 (A): C 181.080 181.080 179.718 1.362 RESID 140 (A): CA 55.290 55.290 54.891 0.399 RESID 140 (A): CB 18.420 18.420 17.931 0.489 RESID 140 (A): H 7.728 7.728 8.216 -0.488 RESID 141 (L): N 118.281 118.281 119.146 -0.865 RESID 141 (L): HA 4.135 4.135 4.178 -0.043 RESID 141 (L): C 178.750 178.750 179.221 -0.471 RESID 141 (L): CA 57.920 57.920 57.740 0.180 RESID 141 (L): CB 41.670 41.670 41.292 0.378 RESID 141 (L): H 8.666 8.666 8.481 0.185 RESID 142 (S): N 113.847 113.847 115.546 -1.699 RESID 142 (S): HA 3.812 3.812 4.065 -0.253 RESID 142 (S): C 176.751 176.751 176.533 0.218 RESID 142 (S): CA 61.100 61.100 61.932 -0.832 RESID 142 (S): CB 62.470 62.470 63.115 -0.645 RESID 142 (S): H 8.056 8.056 8.740 -0.684 RESID 143 (N): N 118.644 118.644 120.117 -1.473 RESID 143 (N): HA 4.575 4.575 4.753 -0.178 RESID 143 (N): C 177.294 177.294 177.898 -0.604 RESID 143 (N): CA 55.410 55.410 55.592 -0.182 RESID 143 (N): CB 39.080 39.080 38.774 0.306 RESID 143 (N): H 7.667 7.667 7.937 -0.270 RESID 144 (M): N 118.846 118.846 119.212 -0.366 RESID 144 (M): HA 4.104 4.104 4.261 -0.157 RESID 144 (M): C 176.950 176.950 178.590 -1.640 RESID 144 (M): CA 58.520 58.520 59.528 -1.008 RESID 144 (M): CB 34.110 34.110 33.091 1.019 RESID 144 (M): H 7.990 7.990 8.515 -0.525 RESID 145 (F): N 117.300 117.300 118.665 -1.365 RESID 145 (F): HA 4.626 4.626 4.396 0.230 RESID 145 (F): CA 59.540 59.540 60.390 -0.850 RESID 145 (F): CB 39.550 39.550 38.337 1.213 RESID 145 (F): H 7.940 7.940 8.919 -0.979 RESID 147 (S): HA 4.307 4.307 4.234 0.073 RESID 147 (S): C 175.150 175.150 177.201 -2.051 RESID 147 (S): CA 60.140 60.140 61.227 -1.087 RESID 147 (S): CB 62.920 62.920 62.915 0.005 RESID 148 (F): N 120.870 120.870 121.536 -0.666 RESID 148 (F): HA 4.614 4.614 4.197 0.417 RESID 148 (F): C 176.465 176.465 176.242 0.223 RESID 148 (F): CA 58.970 58.970 61.039 -2.069 RESID 148 (F): CB 39.460 39.460 39.211 0.249 RESID 148 (F): H 7.904 7.904 7.936 -0.032 RESID 149 (T): N 112.117 112.117 108.112 4.005 RESID 149 (T): HA 4.567 4.567 3.734 0.833 RESID 149 (T): CA 62.610 62.610 61.657 0.953 RESID 149 (T): CB 69.690 69.690 68.648 1.042 RESID 149 (T): H 7.948 7.948 7.675 0.273 RESID 150 (M): N 120.760 120.760 122.177 -1.417 RESID 150 (M): C 176.360 176.360 174.581 1.779 RESID 150 (M): CA 56.440 56.440 55.525 0.915 RESID 150 (M): H 8.117 8.117 7.539 0.578 RESID 151 (G): C 173.990 173.990 173.670 0.320 RESID 151 (G): CA 45.410 45.410 44.708 0.702 RESID 152 (K): N 120.290 120.290 118.188 2.102 RESID 152 (K): HA 4.267 4.267 4.132 0.135 RESID 152 (K): C 176.328 176.328 176.624 -0.296 RESID 152 (K): CA 56.170 56.170 57.295 -1.125 RESID 152 (K): CB 33.060 33.060 32.922 0.138 RESID 152 (K): H 8.022 8.022 8.265 -0.243 RESID 153 (H): N 120.620 120.620 117.689 2.931 RESID 153 (H): HA 4.457 4.457 4.623 -0.166 RESID 153 (H): C 176.610 176.610 174.181 2.429 RESID 153 (H): CA 55.940 55.940 55.621 0.319 RESID 153 (H): CB 32.920 32.920 30.607 2.313 RESID 153 (H): H 8.339 8.339 7.839 0.500 RESID 154 (G): N 109.040 109.040 112.137 -3.097 RESID 154 (G): C 174.030 174.030 174.013 0.017 RESID 154 (G): CA 45.500 45.500 44.950 0.550 RESID 154 (G): H 8.131 8.131 8.556 -0.425 RESID 155 (G): C 174.370 174.370 175.720 -1.350 RESID 155 (G): CA 45.438 45.438 45.864 -0.426 RESID 156 (E): N 120.753 120.753 118.196 2.557 RESID 156 (E): HA 4.263 4.263 4.043 0.220 RESID 156 (E): C 176.850 176.850 176.982 -0.132 RESID 156 (E): CA 57.000 57.000 57.992 -0.992 RESID 156 (E): CB 30.150 30.150 29.083 1.067 RESID 156 (E): H 8.435 8.435 8.800 -0.365 RESID 157 (E): N 121.287 121.287 118.754 2.533 RESID 157 (E): HA 4.195 4.195 4.114 0.081 RESID 157 (E): C 177.050 177.050 177.081 -0.031 RESID 157 (E): CA 57.260 57.260 56.472 0.788 RESID 157 (E): CB 29.960 29.960 29.266 0.694 RESID 157 (E): H 8.612 8.612 8.084 0.528 RESID 158 (G): N 109.340 109.340 104.479 4.861 RESID 158 (G): C 174.230 174.230 175.201 -0.971 RESID 158 (G): CA 45.410 45.410 45.187 0.223 RESID 158 (G): H 8.358 8.358 8.205 0.153 RESID 159 (M): N 119.686 119.686 120.839 -1.153 RESID 159 (M): HA 4.495 4.495 4.222 0.273 RESID 159 (M): C 176.290 176.290 178.212 -1.922 RESID 159 (M): CA 55.630 55.630 59.334 -3.704 RESID 159 (M): CB 32.930 32.930 32.274 0.656 RESID 159 (M): H 8.075 8.075 7.720 0.355 RESID 160 (I): N 121.601 121.601 113.126 8.475 RESID 160 (I): HA 4.056 4.056 4.042 0.014 RESID 160 (I): C 175.770 175.770 176.602 -0.832 RESID 160 (I): CA 61.500 61.500 64.132 -2.632 RESID 160 (I): CB 38.760 38.760 37.807 0.953 RESID 160 (I): H 8.103 8.103 7.521 0.582 RESID 161 (D): N 123.441 123.441 119.377 4.064 RESID 161 (D): HA 4.601 4.601 4.792 -0.191 RESID 161 (D): C 176.330 176.330 177.524 -1.194 RESID 161 (D): CA 54.270 54.270 55.059 -0.789 RESID 161 (D): CB 41.020 41.020 41.786 -0.766 RESID 161 (D): H 8.308 8.308 7.802 0.506 RESID 162 (F): N 120.739 120.739 122.099 -1.360 RESID 162 (F): HA 4.477 4.477 4.810 -0.333 RESID 162 (F): C 176.250 176.250 175.785 0.465 RESID 162 (F): CA 58.840 58.840 60.222 -1.382 RESID 162 (F): CB 39.180 39.180 40.498 -1.318 RESID 162 (F): H 8.120 8.120 8.627 -0.507 RESID 163 (M): N 119.679 119.679 116.711 2.968 RESID 163 (M): HA 4.318 4.318 4.198 0.120 RESID 163 (M): C 176.360 176.360 177.560 -1.200 RESID 163 (M): CA 56.250 56.250 57.619 -1.369 RESID 163 (M): CB 32.050 32.050 32.867 -0.817 RESID 163 (M): H 8.238 8.238 7.581 0.657 RESID 164 (N): N 118.520 118.520 118.419 0.101 RESID 164 (N): HA 4.600 4.600 4.440 0.160 RESID 164 (N): C 175.490 175.490 176.724 -1.234 RESID 164 (N): CA 53.950 53.950 56.134 -2.184 RESID 164 (N): CB 38.830 38.830 38.132 0.698 RESID 164 (N): H 8.106 8.106 8.560 -0.454 RESID 165 (E): N 120.721 120.721 118.449 2.272 RESID 165 (E): HA 4.171 4.171 4.072 0.099 RESID 165 (E): C 176.863 176.863 178.370 -1.507 RESID 165 (E): CA 57.540 57.540 58.755 -1.215 RESID 165 (E): CB 30.010 30.010 29.220 0.790 RESID 165 (E): H 8.363 8.363 7.735 0.628 RESID 166 (R): N 120.810 120.810 117.970 2.840 RESID 166 (R): HA 4.216 4.216 4.332 -0.116 RESID 166 (R): C 176.650 176.650 177.699 -1.049 RESID 166 (R): CA 56.920 56.920 56.141 0.779 RESID 166 (R): CB 30.240 30.240 30.172 0.068 RESID 166 (R): H 8.204 8.204 7.877 0.327 RESID 167 (K): N 121.032 121.032 122.459 -1.427 RESID 167 (K): HA 4.247 4.247 4.029 0.218 RESID 167 (K): C 176.970 176.970 178.570 -1.600 RESID 167 (K): CA 56.910 56.910 60.094 -3.184 RESID 167 (K): CB 32.710 32.710 32.079 0.631 RESID 167 (K): H 8.165 8.165 7.733 0.432 RESID 168 (L): N 121.735 121.735 118.268 3.467 RESID 168 (L): HA 4.242 4.242 4.060 0.182 RESID 168 (L): C 177.810 177.810 179.174 -1.364 RESID 168 (L): CA 56.230 56.230 57.793 -1.563 RESID 168 (L): CB 41.920 41.920 42.009 -0.089 RESID 168 (L): H 8.134 8.134 7.479 0.655 RESID 169 (M): N 118.827 118.827 116.944 1.883 RESID 169 (M): HA 4.370 4.370 4.071 0.299 RESID 169 (M): C 176.250 176.250 178.543 -2.293 RESID 169 (M): CA 56.220 56.220 58.929 -2.709 RESID 169 (M): CB 32.680 32.680 32.108 0.572 RESID 169 (M): H 8.166 8.166 7.991 0.175 RESID 170 (D): N 120.092 120.092 121.130 -1.038 RESID 170 (D): HA 4.560 4.560 4.451 0.109 RESID 170 (D): C 176.460 176.460 178.647 -2.187 RESID 170 (D): CA 55.080 55.080 57.416 -2.336 RESID 170 (D): CB 40.960 40.960 40.907 0.053 RESID 170 (D): H 8.103 8.103 8.347 -0.244 RESID 171 (L): N 121.430 121.430 120.870 0.560 RESID 171 (L): HA 4.276 4.276 4.066 0.210 RESID 171 (L): C 177.690 177.690 178.976 -1.286 RESID 171 (L): CA 55.750 55.750 58.113 -2.363 RESID 171 (L): CB 42.300 42.300 42.542 -0.242 RESID 171 (L): H 7.978 7.978 7.768 0.210 RESID 172 (V): N 119.177 119.177 115.323 3.854 RESID 172 (V): HA 3.951 3.951 3.798 0.153 RESID 172 (V): C 176.170 176.170 178.400 -2.230 RESID 172 (V): CA 63.200 63.200 66.219 -3.019 RESID 172 (V): CB 32.450 32.450 30.975 1.475 RESID 172 (V): H 7.961 7.961 8.010 -0.049 RESID 173 (N): N 120.385 120.385 119.182 1.203 RESID 173 (N): HA 4.636 4.636 4.527 0.109 RESID 173 (N): C 175.410 175.410 177.118 -1.708 RESID 173 (N): CA 53.490 53.490 55.593 -2.103 RESID 173 (N): CB 38.900 38.900 38.754 0.146 RESID 173 (N): H 8.314 8.314 8.477 -0.163 RESID 174 (S): N 115.710 115.710 116.110 -0.400 RESID 174 (S): HA 4.325 4.325 4.700 -0.375 RESID 174 (S): C 174.030 174.030 174.408 -0.378 RESID 174 (S): CA 58.800 58.800 56.185 2.615 RESID 174 (S): CB 63.730 63.730 62.525 1.205 RESID 174 (S): H 8.095 8.095 8.592 -0.497 RESID 175 (W): N 122.048 122.048 124.493 -2.445 RESID 175 (W): HA 4.790 4.790 4.708 0.082 RESID 175 (W): C 175.660 175.660 175.824 -0.164 RESID 175 (W): CA 57.240 57.240 58.482 -1.242 RESID 175 (W): CB 29.440 29.440 29.125 0.315 RESID 175 (W): H 7.990 7.990 7.725 0.265 RESID 176 (D): N 122.594 122.594 119.124 3.470 RESID 176 (D): HA 4.620 4.620 4.415 0.205 RESID 176 (D): C 175.110 175.110 175.724 -0.614 RESID 176 (D): CA 54.080 54.080 54.936 -0.856 RESID 176 (D): CB 40.600 40.600 41.219 -0.619 RESID 176 (D): H 8.115 8.115 7.973 0.142 RESID 177 (Y): N 117.300 117.300 119.790 -2.490 RESID 177 (Y): HA 4.815 4.815 4.386 0.429 RESID 177 (Y): C 174.950 174.950 174.613 0.337 RESID 177 (Y): CA 57.240 57.240 58.837 -1.597 RESID 177 (Y): CB 41.000 41.000 39.625 1.375 RESID 177 (Y): H 7.045 7.045 7.873 -0.828 RESID 178 (V): N 120.189 120.189 118.886 1.303 RESID 178 (V): HA 4.660 4.660 4.332 0.328 RESID 178 (V): C 174.880 174.880 173.507 1.373 RESID 178 (V): CA 58.720 58.720 57.814 0.906 RESID 178 (V): CB 35.020 35.020 33.358 1.662 RESID 178 (V): H 9.283 9.283 7.805 1.478 RESID 179 (P): HA 5.216 5.216 4.408 0.808 RESID 179 (P): C 175.260 175.260 175.570 -0.310 RESID 179 (P): CA 62.400 62.400 63.722 -1.322 RESID 179 (P): CB 31.300 31.300 31.776 -0.476 RESID 180 (S): N 121.727 121.727 116.547 5.180 RESID 180 (S): HA 5.673 5.673 4.606 1.067 RESID 180 (S): C 172.380 172.380 172.719 -0.339 RESID 180 (S): CA 57.200 57.200 56.941 0.259 RESID 180 (S): CB 67.500 67.500 66.187 1.313 RESID 180 (S): H 9.473 9.473 8.037 1.436 RESID 181 (Y): N 120.791 120.791 120.547 0.244 RESID 181 (Y): HA 5.823 5.823 5.125 0.698 RESID 181 (Y): C 170.720 170.720 174.631 -3.911 RESID 181 (Y): CA 55.720 55.720 55.844 -0.124 RESID 181 (Y): CB 42.660 42.660 41.848 0.812 RESID 181 (Y): H 10.038 10.038 8.459 1.579 RESID 182 (E): N 123.435 123.435 120.140 3.295 RESID 182 (E): HA 3.771 3.771 5.030 -1.259 RESID 182 (E): C 176.220 176.220 176.231 -0.011 RESID 182 (E): CA 52.820 52.820 53.765 -0.945 RESID 182 (E): CB 31.480 31.480 33.251 -1.771 RESID 182 (E): H 7.688 7.688 8.847 -1.159 RESID 183 (N): N 125.467 125.467 123.566 1.901 RESID 183 (N): HA 5.245 5.245 4.778 0.467 RESID 183 (N): C 177.730 177.730 176.490 1.240 RESID 183 (N): CA 50.570 50.570 52.269 -1.699 RESID 183 (N): CB 39.530 39.530 40.105 -0.575 RESID 183 (N): H 8.344 8.344 7.985 0.359 RESID 184 (K): N 117.274 117.274 117.170 0.104 RESID 184 (K): HA 3.884 3.884 3.935 -0.051 RESID 184 (K): C 176.600 176.600 177.550 -0.950 RESID 184 (K): CA 58.990 58.990 58.915 0.075 RESID 184 (K): CB 32.080 32.080 31.850 0.230 RESID 184 (K): H 8.111 8.111 9.073 -0.962 RESID 185 (D): N 117.703 117.703 119.224 -1.521 RESID 185 (D): HA 4.665 4.665 4.446 0.219 RESID 185 (D): C 176.030 176.030 176.927 -0.897 RESID 185 (D): CA 54.650 54.650 54.680 -0.030 RESID 185 (D): CB 41.540 41.540 41.807 -0.267 RESID 185 (D): H 7.415 7.415 8.027 -0.612 RESID 186 (G): N 107.505 107.505 107.728 -0.223 RESID 186 (G): C 173.700 173.700 173.319 0.381 RESID 186 (G): CA 45.170 45.170 44.662 0.508 RESID 186 (G): H 8.061 8.061 8.767 -0.706 RESID 187 (N): N 118.100 118.100 117.674 0.426 RESID 187 (N): HA 4.937 4.937 4.767 0.170 RESID 187 (N): C 173.730 173.730 174.661 -0.931 RESID 187 (N): CA 52.180 52.180 51.300 0.880 RESID 187 (N): CB 40.390 40.390 39.788 0.602 RESID 187 (N): H 7.548 7.548 8.974 -1.426 RESID 188 (W): N 121.730 121.730 122.482 -0.752 RESID 188 (W): HA 5.152 5.152 5.127 0.025 RESID 188 (W): C 176.260 176.260 176.468 -0.208 RESID 188 (W): CA 56.840 56.840 56.566 0.274 RESID 188 (W): CB 29.820 29.820 30.716 -0.896 RESID 188 (W): H 8.536 8.536 8.352 0.184 RESID 189 (M): N 122.532 122.532 124.002 -1.470 RESID 189 (M): HA 4.760 4.760 5.005 -0.245 RESID 189 (M): C 175.420 175.420 174.271 1.149 RESID 189 (M): CA 53.290 53.290 53.351 -0.061 RESID 189 (M): CB 35.040 35.040 35.305 -0.265 RESID 189 (M): H 9.013 9.013 9.021 -0.008 RESID 190 (L): N 121.676 121.676 124.899 -3.223 RESID 190 (L): HA 4.631 4.631 4.353 0.278 RESID 190 (L): C 177.510 177.510 177.549 -0.039 RESID 190 (L): CA 55.210 55.210 54.914 0.296 RESID 190 (L): CB 41.670 41.670 41.742 -0.072 RESID 190 (L): H 8.566 8.566 8.829 -0.263 RESID 191 (V): N 121.066 121.066 124.238 -3.172 RESID 191 (V): HA 3.686 3.686 3.528 0.158 RESID 191 (V): C 176.318 176.318 177.107 -0.789 RESID 191 (V): CA 64.830 64.830 64.542 0.288 RESID 191 (V): CB 32.090 32.090 31.963 0.127 RESID 191 (V): H 7.817 7.817 7.579 0.238 RESID 192 (G): N 114.920 114.920 116.409 -1.489 RESID 192 (G): C 174.350 174.350 174.521 -0.171 RESID 192 (G): CA 43.470 43.470 45.360 -1.890 RESID 192 (G): H 8.748 8.748 8.700 0.048 RESID 193 (D): N 121.601 121.601 121.723 -0.122 RESID 193 (D): HA 4.329 4.329 4.477 -0.148 RESID 193 (D): C 175.690 175.690 176.764 -1.074 RESID 193 (D): CA 56.310 56.310 56.039 0.271 RESID 193 (D): CB 40.610 40.610 41.608 -0.998 RESID 193 (D): H 8.367 8.367 8.305 0.062 RESID 194 (V): N 112.065 112.065 116.068 -4.003 RESID 194 (V): HA 5.003 5.003 4.615 0.388 RESID 194 (V): C 174.080 174.080 173.923 0.157 RESID 194 (V): CA 58.350 58.350 58.766 -0.416 RESID 194 (V): CB 32.930 32.930 32.435 0.495 RESID 194 (V): H 7.377 7.377 7.598 -0.221 RESID 195 (P): HA 4.711 4.711 4.369 0.342 RESID 195 (P): C 176.920 176.920 177.149 -0.229 RESID 195 (P): CA 63.660 63.660 63.225 0.435 RESID 195 (P): CB 33.210 33.210 32.549 0.661 RESID 196 (W): N 124.195 124.195 122.095 2.100 RESID 196 (W): HA 4.199 4.199 4.902 -0.703 RESID 196 (W): C 172.670 172.670 175.623 -2.953 RESID 196 (W): CA 61.970 61.970 61.442 0.528 RESID 196 (W): CB 26.790 26.790 27.652 -0.862 RESID 196 (W): H 9.414 9.414 8.957 0.457 RESID 197 (P): HA 4.011 4.011 3.975 0.036 RESID 197 (P): C 179.220 179.220 178.311 0.909 RESID 197 (P): CA 66.040 66.040 65.938 0.102 RESID 197 (P): CB 30.620 30.620 31.133 -0.513 RESID 198 (M): N 114.813 114.813 114.718 0.095 RESID 198 (M): HA 4.240 4.240 4.243 -0.003 RESID 198 (M): C 178.600 178.600 178.301 0.299 RESID 198 (M): CA 57.610 57.610 57.538 0.072 RESID 198 (M): CB 32.580 32.580 31.588 0.992 RESID 198 (M): H 6.956 6.956 7.998 -1.042 RESID 199 (F): N 124.744 124.744 121.534 3.210 RESID 199 (F): HA 3.752 3.752 4.106 -0.354 RESID 199 (F): C 176.220 176.220 177.445 -1.225 RESID 199 (F): CA 60.440 60.440 61.753 -1.313 RESID 199 (F): CB 39.420 39.420 38.846 0.574 RESID 199 (F): H 7.852 7.852 7.682 0.170 RESID 200 (V): N 117.581 117.581 116.934 0.647 RESID 200 (V): HA 2.725 2.725 3.071 -0.346 RESID 200 (V): C 176.940 176.940 176.316 0.624 RESID 200 (V): CA 66.010 66.010 64.849 1.161 RESID 200 (V): CB 31.020 31.020 31.152 -0.132 RESID 200 (V): H 7.538 7.538 7.934 -0.396 RESID 201 (D): N 114.814 114.814 117.044 -2.230 RESID 201 (D): HA 4.419 4.419 4.463 -0.044 RESID 201 (D): C 177.150 177.150 177.205 -0.055 RESID 201 (D): CA 56.140 56.140 55.980 0.160 RESID 201 (D): CB 42.100 42.100 41.262 0.838 RESID 201 (D): H 6.829 6.829 7.348 -0.519 RESID 202 (T): N 107.956 107.956 114.052 -6.096 RESID 202 (T): HA 4.409 4.409 4.273 0.136 RESID 202 (T): C 173.950 173.950 174.639 -0.689 RESID 202 (T): CA 61.910 61.910 61.221 0.689 RESID 202 (T): CB 71.870 71.870 69.641 2.229 RESID 202 (T): H 7.317 7.317 7.910 -0.593 RESID 203 (C): N 122.140 122.140 121.902 0.238 RESID 203 (C): HA 4.061 4.061 3.569 0.492 RESID 203 (C): C 174.570 174.570 173.830 0.740 RESID 203 (C): CA 60.400 60.400 59.176 1.224 RESID 203 (C): CB 26.460 26.460 26.783 -0.323 RESID 203 (C): H 7.741 7.741 7.782 -0.041 RESID 204 (K): N 127.007 127.007 123.957 3.050 RESID 204 (K): HA 4.529 4.529 4.375 0.154 RESID 204 (K): C 174.500 174.500 176.112 -1.612 RESID 204 (K): CA 56.450 56.450 56.609 -0.159 RESID 204 (K): CB 34.080 34.080 34.675 -0.595 RESID 204 (K): H 9.397 9.397 7.778 1.619 RESID 205 (R): N 116.293 116.293 119.521 -3.228 RESID 205 (R): HA 4.742 4.742 4.617 0.125 RESID 205 (R): C 173.430 173.430 173.462 -0.032 RESID 205 (R): CA 56.330 56.330 55.320 1.010 RESID 205 (R): CB 33.650 33.650 33.167 0.483 RESID 205 (R): H 7.618 7.618 7.467 0.151 RESID 206 (L): N 121.938 121.938 126.679 -4.741 RESID 206 (L): HA 5.587 5.587 5.098 0.489 RESID 206 (L): C 175.560 175.560 174.176 1.384 RESID 206 (L): CA 54.590 54.590 54.276 0.314 RESID 206 (L): CB 48.280 48.280 46.033 2.247 RESID 206 (L): H 8.970 8.970 8.954 0.016 RESID 207 (R): N 123.937 123.937 123.339 0.598 RESID 207 (R): HA 5.171 5.171 5.353 -0.182 RESID 207 (R): C 174.620 174.620 174.068 0.552 RESID 207 (R): CA 54.770 54.770 54.348 0.422 RESID 207 (R): CB 35.230 35.230 34.291 0.939 RESID 207 (R): H 9.493 9.493 8.566 0.927 RESID 208 (L): N 128.458 128.458 123.741 4.717 RESID 208 (L): HA 4.717 4.717 4.781 -0.064 RESID 208 (L): C 174.230 174.230 175.498 -1.268 RESID 208 (L): CA 54.370 54.370 53.590 0.780 RESID 208 (L): CB 41.210 41.210 43.543 -2.333 RESID 208 (L): H 9.097 9.097 8.420 0.677 RESID 209 (M): N 123.141 123.141 123.409 -0.268 RESID 209 (M): HA 4.632 4.632 4.528 0.104 RESID 209 (M): C 175.320 175.320 175.287 0.033 RESID 209 (M): CA 54.090 54.090 54.497 -0.407 RESID 209 (M): CB 35.800 35.800 31.152 4.648 RESID 209 (M): H 8.396 8.396 8.630 -0.234 RESID 210 (K): N 123.892 123.892 123.631 0.261 RESID 210 (K): HA 3.922 3.922 4.534 -0.612 RESID 210 (K): C 177.680 177.680 176.928 0.752 RESID 210 (K): CA 56.710 56.710 55.163 1.547 RESID 210 (K): CB 32.750 32.750 35.389 -2.639 RESID 210 (K): H 9.029 9.029 8.409 0.620 RESID 211 (G): N 112.179 112.179 112.179 0.000 RESID 211 (G): C 174.650 174.650 175.091 -0.441 RESID 211 (G): CA 46.450 46.450 46.180 0.270 RESID 211 (G): H 8.277 8.277 8.481 -0.204 RESID 212 (S): N 114.048 114.048 116.804 -2.756 RESID 212 (S): HA 4.259 4.259 4.277 -0.018 RESID 212 (S): C 174.810 174.810 176.242 -1.432 RESID 212 (S): CA 58.990 58.990 59.981 -0.991 RESID 212 (S): CB 63.390 63.390 63.031 0.359 RESID 212 (S): H 8.160 8.160 8.132 0.028 RESID 213 (D): N 121.457 121.457 121.940 -0.483 RESID 213 (D): HA 4.593 4.593 4.351 0.242 RESID 213 (D): C 176.150 176.150 176.652 -0.502 RESID 213 (D): CA 54.750 54.750 56.376 -1.626 RESID 213 (D): CB 41.230 41.230 39.590 1.640 RESID 213 (D): H 7.979 7.979 7.858 0.121 RESID 214 (A): N 123.338 123.338 120.592 2.746 RESID 214 (A): HA 4.261 4.261 4.322 -0.061 RESID 214 (A): C 177.420 177.420 178.095 -0.675 RESID 214 (A): CA 52.630 52.630 53.413 -0.783 RESID 214 (A): CB 19.210 19.210 19.517 -0.307 RESID 214 (A): H 7.904 7.904 7.612 0.292 RESID 215 (I): N 118.593 118.593 117.443 1.150 RESID 215 (I): HA 4.057 4.057 4.237 -0.180 RESID 215 (I): C 176.550 176.550 178.152 -1.602 RESID 215 (I): CA 61.650 61.650 62.633 -0.983 RESID 215 (I): CB 38.510 38.510 38.745 -0.235 RESID 215 (I): H 7.709 7.709 7.324 0.385 RESID 216 (G): N 112.445 112.445 108.657 3.788 RESID 216 (G): C 173.280 173.280 174.787 -1.507 RESID 216 (G): CA 45.330 45.330 46.611 -1.281 RESID 216 (G): H 8.297 8.297 8.304 -0.007 N HA C CA CB H RESID 108 (E): 5.694 0.297 1.109 -0.314 1.520 -0.132 RESID 109 (A): 9.061 0.025 1.668 0.202 -0.215 0.549 RESID 110 (A): 2.045 -0.135 2.570 0.190 0.119 0.368 RESID 111 (A): 0.820 0.253 1.514 0.189 -2.435 0.940 RESID 112 (F): -2.681 -0.077 2.777 1.389 -1.687 -0.351 RESID 113 (V): -3.612 -0.290 -0.675 -0.606 0.955 0.196 RESID 114 (K): -3.913 0.293 0.026 -0.538 0.650 0.484 RESID 115 (V): -1.269 -0.089 -1.017 -0.309 1.858 0.360 RESID 116 (S): -1.795 -0.221 -1.107 -0.264 0.630 -0.100 RESID 117 (M): -2.098 -0.308 0.126 -0.546 -0.110 0.505 RESID 118 (D): 1.386 -0.317 -0.806 0.641 -2.112 0.353 RESID 119 (G): ----- ----- -0.351 0.429 ----- ----- RESID 120 (A): -3.701 0.146 1.859 -1.981 0.784 -0.043 RESID 121 (P): ----- 0.077 ----- -0.806 2.469 ----- RESID 122 (Y): ----- -0.091 1.230 -1.996 -3.105 ----- RESID 123 (L): -1.701 0.374 ----- 0.346 -0.142 0.721 RESID 124 (R): -4.271 ----- 0.938 -0.751 -0.729 0.473 RESID 125 (K): -5.021 0.079 -1.351 0.626 1.732 0.057 RESID 126 (I): 2.418 0.026 -1.239 0.697 0.390 0.291 RESID 127 (D): 2.894 -0.449 1.095 -1.537 -2.006 -0.247 RESID 128 (L): -0.233 -0.187 0.304 1.057 0.449 0.148 RESID 129 (R): -5.078 0.225 0.273 -0.847 -0.138 -0.211 RESID 130 (M): -1.548 0.096 -1.291 -1.144 -0.126 0.099 RESID 131 (Y): 1.989 0.173 -0.692 -0.394 3.287 0.247 RESID 132 (K): -6.917 -0.321 -0.779 -2.386 0.577 -0.196 RESID 133 (S): -2.756 -0.557 -1.123 0.319 1.324 -1.114 RESID 134 (Y): -5.091 0.614 1.509 2.078 0.905 0.288 RESID 135 (D): ----- -0.007 0.171 -0.144 0.840 ----- RESID 136 (E): -0.530 0.005 1.377 0.911 1.781 -0.815 RESID 137 (L): -2.269 -0.386 -0.655 -0.160 0.240 -0.437 RESID 138 (S): -0.277 0.007 1.001 0.459 ----- 0.311 RESID 139 (N): -1.179 -0.043 -0.284 -0.186 0.314 -0.059 RESID 140 (A): -0.230 0.186 1.362 0.399 0.489 -0.488 RESID 141 (L): -0.865 -0.043 -0.471 0.180 0.378 0.185 RESID 142 (S): -1.699 -0.253 0.218 -0.832 -0.645 -0.684 RESID 143 (N): -1.473 -0.178 -0.604 -0.182 0.306 -0.270 RESID 144 (M): -0.366 -0.157 -1.640 -1.008 1.019 -0.525 RESID 145 (F): -1.365 0.230 ----- -0.850 1.213 -0.979 RESID 147 (S): ----- 0.073 -2.051 -1.087 0.005 ----- RESID 148 (F): -0.666 0.417 0.223 -2.069 0.249 -0.032 RESID 149 (T): 4.005 0.833 ----- 0.953 1.042 0.273 RESID 150 (M): -1.417 ----- 1.779 0.915 ----- 0.578 RESID 151 (G): ----- ----- 0.320 0.702 ----- ----- RESID 152 (K): 2.102 0.135 -0.296 -1.125 0.138 -0.243 RESID 153 (H): 2.931 -0.166 2.429 0.319 2.313 0.500 RESID 154 (G): -3.097 ----- 0.017 0.550 ----- -0.425 RESID 155 (G): ----- ----- -1.350 -0.426 ----- ----- RESID 156 (E): 2.557 0.220 -0.132 -0.992 1.067 -0.365 RESID 157 (E): 2.533 0.081 -0.031 0.788 0.694 0.528 RESID 158 (G): 4.861 ----- -0.971 0.223 ----- 0.153 RESID 159 (M): -1.153 0.273 -1.922 -3.704 0.656 0.355 RESID 160 (I): 8.475 0.014 -0.832 -2.632 0.953 0.582 RESID 161 (D): 4.064 -0.191 -1.194 -0.789 -0.766 0.506 RESID 162 (F): -1.360 -0.333 0.465 -1.382 -1.318 -0.507 RESID 163 (M): 2.968 0.120 -1.200 -1.369 -0.817 0.657 RESID 164 (N): 0.101 0.160 -1.234 -2.184 0.698 -0.454 RESID 165 (E): 2.272 0.099 -1.507 -1.215 0.790 0.628 RESID 166 (R): 2.840 -0.116 -1.049 0.779 0.068 0.327 RESID 167 (K): -1.427 0.218 -1.600 -3.184 0.631 0.432 RESID 168 (L): 3.467 0.182 -1.364 -1.563 -0.089 0.655 RESID 169 (M): 1.883 0.299 -2.293 -2.709 0.572 0.175 RESID 170 (D): -1.038 0.109 -2.187 -2.336 0.053 -0.244 RESID 171 (L): 0.560 0.210 -1.286 -2.363 -0.242 0.210 RESID 172 (V): 3.854 0.153 -2.230 -3.019 1.475 -0.049 RESID 173 (N): 1.203 0.109 -1.708 -2.103 0.146 -0.163 RESID 174 (S): -0.400 -0.375 -0.378 2.615 1.205 -0.497 RESID 175 (W): -2.445 0.082 -0.164 -1.242 0.315 0.265 RESID 176 (D): 3.470 0.205 -0.614 -0.856 -0.619 0.142 RESID 177 (Y): -2.490 0.429 0.337 -1.597 1.375 -0.828 RESID 178 (V): 1.303 0.328 1.373 0.906 1.662 1.478 RESID 179 (P): ----- 0.808 -0.310 -1.322 -0.476 ----- RESID 180 (S): 5.180 1.067 -0.339 0.259 1.313 1.436 RESID 181 (Y): 0.244 0.698 -3.911 -0.124 0.812 1.579 RESID 182 (E): 3.295 -1.259 -0.011 -0.945 -1.771 -1.159 RESID 183 (N): 1.901 0.467 1.240 -1.699 -0.575 0.359 RESID 184 (K): 0.104 -0.051 -0.950 0.075 0.230 -0.962 RESID 185 (D): -1.521 0.219 -0.897 -0.030 -0.267 -0.612 RESID 186 (G): -0.223 ----- 0.381 0.508 ----- -0.706 RESID 187 (N): 0.426 0.170 -0.931 0.880 0.602 -1.426 RESID 188 (W): -0.752 0.025 -0.208 0.274 -0.896 0.184 RESID 189 (M): -1.470 -0.245 1.149 -0.061 -0.265 -0.008 RESID 190 (L): -3.223 0.278 -0.039 0.296 -0.072 -0.263 RESID 191 (V): -3.172 0.158 -0.789 0.288 0.127 0.238 RESID 192 (G): -1.489 ----- -0.171 -1.890 ----- 0.048 RESID 193 (D): -0.122 -0.148 -1.074 0.271 -0.998 0.062 RESID 194 (V): -4.003 0.388 0.157 -0.416 0.495 -0.221 RESID 195 (P): ----- 0.342 -0.229 0.435 0.661 ----- RESID 196 (W): 2.100 -0.703 -2.953 0.528 -0.862 0.457 RESID 197 (P): ----- 0.036 0.909 0.102 -0.513 ----- RESID 198 (M): 0.095 -0.003 0.299 0.072 0.992 -1.042 RESID 199 (F): 3.210 -0.354 -1.225 -1.313 0.574 0.170 RESID 200 (V): 0.647 -0.346 0.624 1.161 -0.132 -0.396 RESID 201 (D): -2.230 -0.044 -0.055 0.160 0.838 -0.519 RESID 202 (T): -6.096 0.136 -0.689 0.689 2.229 -0.593 RESID 203 (C): 0.238 0.492 0.740 1.224 -0.323 -0.041 RESID 204 (K): 3.050 0.154 -1.612 -0.159 -0.595 1.619 RESID 205 (R): -3.228 0.125 -0.032 1.010 0.483 0.151 RESID 206 (L): -4.741 0.489 1.384 0.314 2.247 0.016 RESID 207 (R): 0.598 -0.182 0.552 0.422 0.939 0.927 RESID 208 (L): 4.717 -0.064 -1.268 0.780 -2.333 0.677 RESID 209 (M): -0.268 0.104 0.033 -0.407 4.648 -0.234 RESID 210 (K): 0.261 -0.612 0.752 1.547 -2.639 0.620 RESID 211 (G): 0.000 ----- -0.441 0.270 ----- -0.204 RESID 212 (S): -2.756 -0.018 -1.432 -0.991 0.359 0.028 RESID 213 (D): -0.483 0.242 -0.502 -1.626 1.640 0.121 RESID 214 (A): 2.746 -0.061 -0.675 -0.783 -0.307 0.292 RESID 215 (I): 1.150 -0.180 -1.602 -0.983 -0.235 0.385 RESID 216 (G): 3.788 ----- -1.507 -1.281 ----- -0.007 DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 98 Average Difference: -0.023 +/- 2.977 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 111 Average Difference: -0.064 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 105 Average Difference: 0.279 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 109 Average Difference: 0.377 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 98 Average Difference: -0.298 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 98 Average Difference: -0.057 +/- 0.571 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.257 0.137 RESID 107 (P): C 177.240 177.240 176.805 0.435 RESID 107 (P): CA 63.440 63.440 63.536 -0.096 RESID 107 (P): CB 32.080 32.080 31.839 0.241 RESID 108 (E): N 120.900 120.900 115.580 5.320 RESID 108 (E): HA 4.224 4.224 3.934 0.290 RESID 108 (E): C 176.160 176.160 175.208 0.952 RESID 108 (E): CA 56.640 56.640 56.739 -0.099 RESID 108 (E): CB 29.820 29.820 28.528 1.292 RESID 108 (E): H 8.619 8.619 8.612 0.007 RESID 109 (A): N 124.933 124.933 118.590 6.343 RESID 109 (A): HA 4.235 4.235 4.181 0.054 RESID 109 (A): C 177.000 177.000 175.588 1.412 RESID 109 (A): CA 52.330 52.330 52.241 0.089 RESID 109 (A): CB 19.410 19.410 19.649 -0.239 RESID 109 (A): H 8.177 8.177 7.994 0.183 RESID 110 (A): N 122.832 122.832 121.461 1.371 RESID 110 (A): HA 4.143 4.143 4.500 -0.357 RESID 110 (A): C 176.930 176.930 175.110 1.820 RESID 110 (A): CA 52.450 52.450 51.996 0.454 RESID 110 (A): CB 19.860 19.860 20.497 -0.637 RESID 110 (A): H 8.022 8.022 7.767 0.255 RESID 111 (A): N 126.532 126.532 125.520 1.012 RESID 111 (A): HA 4.499 4.499 4.619 -0.120 RESID 111 (A): C 176.030 176.030 175.086 0.944 RESID 111 (A): CA 51.310 51.310 51.710 -0.400 RESID 111 (A): CB 19.380 19.380 22.112 -2.732 RESID 111 (A): H 8.447 8.447 8.073 0.374 RESID 112 (F): N 117.718 117.718 120.681 -2.963 RESID 112 (F): HA 5.243 5.243 5.201 0.042 RESID 112 (F): C 177.190 177.190 173.543 3.647 RESID 112 (F): CA 57.880 57.880 57.786 0.094 RESID 112 (F): CB 40.400 40.400 42.397 -1.997 RESID 112 (F): H 7.892 7.892 8.768 -0.876 RESID 113 (V): N 118.379 118.379 124.807 -6.428 RESID 113 (V): HA 4.572 4.572 4.776 -0.204 RESID 113 (V): C 174.840 174.840 175.107 -0.267 RESID 113 (V): CA 60.090 60.090 60.251 -0.161 RESID 113 (V): CB 35.480 35.480 35.376 0.104 RESID 113 (V): H 9.181 9.181 8.373 0.808 RESID 114 (K): N 122.749 122.749 126.464 -3.715 RESID 114 (K): HA 4.932 4.932 4.553 0.379 RESID 114 (K): C 175.590 175.590 175.846 -0.256 RESID 114 (K): CA 56.230 56.230 56.152 0.078 RESID 114 (K): CB 34.390 34.390 33.501 0.889 RESID 114 (K): H 8.579 8.579 8.022 0.557 RESID 115 (V): N 121.189 121.189 119.911 1.278 RESID 115 (V): HA 5.091 5.091 4.982 0.109 RESID 115 (V): C 174.010 174.010 174.561 -0.551 RESID 115 (V): CA 60.360 60.360 61.315 -0.955 RESID 115 (V): CB 34.430 34.430 33.668 0.762 RESID 115 (V): H 9.029 9.029 8.259 0.770 RESID 116 (S): N 120.227 120.227 121.192 -0.965 RESID 116 (S): HA 5.058 5.058 5.058 0.000 RESID 116 (S): C 171.710 171.710 172.461 -0.751 RESID 116 (S): CA 56.050 56.050 55.987 0.063 RESID 116 (S): CB 66.730 66.730 66.238 0.492 RESID 116 (S): H 8.278 8.278 8.184 0.094 RESID 117 (M): N 122.634 122.634 121.416 1.218 RESID 117 (M): HA 4.620 4.620 4.624 -0.004 RESID 117 (M): C 174.980 174.980 175.152 -0.172 RESID 117 (M): CA 53.960 53.960 53.896 0.064 RESID 117 (M): CB 35.600 35.600 36.176 -0.576 RESID 117 (M): H 9.327 9.327 8.591 0.736 RESID 118 (D): N 128.529 128.529 124.856 3.673 RESID 118 (D): HA 4.260 4.260 4.558 -0.298 RESID 118 (D): C 176.280 176.280 177.076 -0.796 RESID 118 (D): CA 56.300 56.300 55.943 0.357 RESID 118 (D): CB 40.030 40.030 41.614 -1.584 RESID 118 (D): H 8.371 8.371 8.209 0.162 RESID 119 (G): C 173.272 173.272 173.811 -0.539 RESID 119 (G): CA 45.300 45.300 45.098 0.202 RESID 120 (A): N 123.553 123.553 127.459 -3.906 RESID 120 (A): HA 4.665 4.665 4.513 0.152 RESID 120 (A): C 177.420 177.420 175.535 1.885 RESID 120 (A): CA 49.070 49.070 50.948 -1.878 RESID 120 (A): CB 19.880 19.880 19.214 0.666 RESID 120 (A): H 8.100 8.100 7.949 0.151 RESID 121 (P): HA 4.580 4.580 4.447 0.133 RESID 121 (P): CA 62.530 62.530 63.308 -0.778 RESID 121 (P): CB 34.650 34.650 32.224 2.426 RESID 122 (Y): HA 4.782 4.782 4.593 0.189 RESID 122 (Y): C 174.700 174.700 174.580 0.120 RESID 122 (Y): CA 56.140 56.140 57.752 -1.612 RESID 122 (Y): CB 39.520 39.520 41.535 -2.015 RESID 123 (L): N 123.240 123.240 125.139 -1.899 RESID 123 (L): HA 5.075 5.075 4.744 0.331 RESID 123 (L): CA 54.530 54.530 54.383 0.147 RESID 123 (L): CB 44.650 44.650 44.335 0.315 RESID 123 (L): H 8.654 8.654 8.004 0.650 RESID 124 (R): N 120.697 120.697 123.687 -2.990 RESID 124 (R): C 174.580 174.580 173.391 1.189 RESID 124 (R): CA 53.480 53.480 55.122 -1.642 RESID 124 (R): CB 33.770 33.770 34.475 -0.705 RESID 124 (R): H 8.628 8.628 8.058 0.570 RESID 125 (K): N 120.083 120.083 123.072 -2.989 RESID 125 (K): HA 5.386 5.386 5.096 0.290 RESID 125 (K): C 175.079 175.079 175.851 -0.772 RESID 125 (K): CA 55.480 55.480 54.726 0.754 RESID 125 (K): CB 35.570 35.570 34.115 1.455 RESID 125 (K): H 8.444 8.444 8.247 0.197 RESID 126 (I): N 119.701 119.701 116.478 3.223 RESID 126 (I): HA 4.762 4.762 4.718 0.044 RESID 126 (I): C 172.190 172.190 173.165 -0.975 RESID 126 (I): CA 59.740 59.740 58.863 0.877 RESID 126 (I): CB 42.850 42.850 42.719 0.131 RESID 126 (I): H 9.072 9.072 8.238 0.834 RESID 127 (D): N 124.216 124.216 122.125 2.091 RESID 127 (D): HA 4.691 4.691 5.174 -0.483 RESID 127 (D): C 177.490 177.490 176.197 1.293 RESID 127 (D): CA 51.650 51.650 53.086 -1.435 RESID 127 (D): CB 40.650 40.650 42.008 -1.358 RESID 127 (D): H 8.536 8.536 8.680 -0.144 RESID 128 (L): N 123.495 123.495 123.999 -0.504 RESID 128 (L): HA 4.251 4.251 4.417 -0.166 RESID 128 (L): C 178.320 178.320 178.213 0.107 RESID 128 (L): CA 57.640 57.640 57.199 0.441 RESID 128 (L): CB 42.650 42.650 42.098 0.552 RESID 128 (L): H 8.824 8.824 8.768 0.056 RESID 129 (R): N 113.196 113.196 118.710 -5.514 RESID 129 (R): HA 4.244 4.244 4.089 0.155 RESID 129 (R): C 177.870 177.870 177.841 0.029 RESID 129 (R): CA 57.520 57.520 58.295 -0.775 RESID 129 (R): CB 29.070 29.070 29.195 -0.125 RESID 129 (R): H 8.187 8.187 8.459 -0.272 RESID 130 (M): N 115.476 115.476 117.645 -2.169 RESID 130 (M): HA 4.076 4.076 4.020 0.056 RESID 130 (M): C 174.890 174.890 176.061 -1.171 RESID 130 (M): CA 55.880 55.880 57.068 -1.188 RESID 130 (M): CB 31.830 31.830 32.070 -0.240 RESID 130 (M): H 7.441 7.441 7.365 0.076 RESID 131 (Y): N 118.377 118.377 117.041 1.336 RESID 131 (Y): HA 4.818 4.818 4.720 0.098 RESID 131 (Y): C 174.610 174.610 175.137 -0.527 RESID 131 (Y): CA 56.410 56.410 56.639 -0.229 RESID 131 (Y): CB 41.180 41.180 38.100 3.080 RESID 131 (Y): H 7.458 7.458 7.360 0.098 RESID 132 (K): N 115.547 115.547 122.371 -6.824 RESID 132 (K): HA 4.331 4.331 4.603 -0.272 RESID 132 (K): C 174.910 174.910 175.909 -0.999 RESID 132 (K): CA 54.940 54.940 57.607 -2.667 RESID 132 (K): CB 33.960 33.960 33.345 0.615 RESID 132 (K): H 8.515 8.515 8.824 -0.309 RESID 133 (S): N 109.450 109.450 111.809 -2.359 RESID 133 (S): HA 3.386 3.386 3.757 -0.371 RESID 133 (S): C 173.020 173.020 174.371 -1.351 RESID 133 (S): CA 55.890 55.890 55.625 0.265 RESID 133 (S): CB 65.880 65.880 64.989 0.891 RESID 133 (S): H 6.309 6.309 7.414 -1.105 RESID 134 (Y): N 118.207 118.207 123.289 -5.082 RESID 134 (Y): HA 4.124 4.124 3.961 0.163 RESID 134 (Y): C 178.240 178.240 176.427 1.813 RESID 134 (Y): CA 62.280 62.280 59.837 2.443 RESID 134 (Y): CB 37.580 37.580 37.396 0.184 RESID 134 (Y): H 8.096 8.096 8.326 -0.230 RESID 135 (D): HA 4.375 4.375 3.822 0.553 RESID 135 (D): C 178.480 178.480 177.911 0.569 RESID 135 (D): CA 57.490 57.490 57.262 0.228 RESID 135 (D): CB 40.200 40.200 39.717 0.483 RESID 136 (E): N 119.614 119.614 118.892 0.722 RESID 136 (E): HA 3.995 3.995 3.916 0.079 RESID 136 (E): C 179.910 179.910 178.404 1.506 RESID 136 (E): CA 59.450 59.450 58.854 0.596 RESID 136 (E): CB 30.680 30.680 28.792 1.888 RESID 136 (E): H 7.486 7.486 8.365 -0.879 RESID 137 (L): N 120.713 120.713 122.553 -1.840 RESID 137 (L): HA 3.458 3.458 3.680 -0.222 RESID 137 (L): C 177.670 177.670 178.143 -0.473 RESID 137 (L): CA 57.720 57.720 58.364 -0.644 RESID 137 (L): CB 41.520 41.520 42.190 -0.670 RESID 137 (L): H 7.701 7.701 8.076 -0.375 RESID 138 (S): N 114.723 114.723 114.587 0.136 RESID 138 (S): HA 4.017 4.017 3.957 0.060 RESID 138 (S): C 177.685 177.685 176.662 1.023 RESID 138 (S): CA 62.550 62.550 61.814 0.736 RESID 138 (S): H 8.792 8.792 8.662 0.130 RESID 139 (N): N 119.177 119.177 120.432 -1.255 RESID 139 (N): HA 4.378 4.378 4.413 -0.035 RESID 139 (N): C 177.141 177.141 177.021 0.120 RESID 139 (N): CA 56.490 56.490 56.010 0.481 RESID 139 (N): CB 38.750 38.750 38.475 0.275 RESID 139 (N): H 7.670 7.670 7.670 0.000 RESID 140 (A): N 122.872 122.872 123.099 -0.227 RESID 140 (A): HA 4.183 4.183 3.905 0.278 RESID 140 (A): C 181.080 181.080 179.743 1.337 RESID 140 (A): CA 55.290 55.290 54.928 0.362 RESID 140 (A): CB 18.420 18.420 17.802 0.618 RESID 140 (A): H 7.728 7.728 8.187 -0.459 RESID 141 (L): N 118.281 118.281 118.774 -0.493 RESID 141 (L): HA 4.135 4.135 3.802 0.333 RESID 141 (L): C 178.750 178.750 178.763 -0.013 RESID 141 (L): CA 57.920 57.920 57.637 0.283 RESID 141 (L): CB 41.670 41.670 40.610 1.060 RESID 141 (L): H 8.666 8.666 8.471 0.195 RESID 142 (S): N 113.847 113.847 114.778 -0.931 RESID 142 (S): HA 3.812 3.812 3.934 -0.122 RESID 142 (S): C 176.751 176.751 176.651 0.100 RESID 142 (S): CA 61.100 61.100 62.007 -0.907 RESID 142 (S): CB 62.470 62.470 62.702 -0.231 RESID 142 (S): H 8.056 8.056 8.102 -0.046 RESID 143 (N): N 118.644 118.644 119.698 -1.054 RESID 143 (N): HA 4.575 4.575 4.570 0.005 RESID 143 (N): C 177.294 177.294 177.449 -0.155 RESID 143 (N): CA 55.410 55.410 56.021 -0.611 RESID 143 (N): CB 39.080 39.080 38.680 0.400 RESID 143 (N): H 7.667 7.667 8.344 -0.677 RESID 144 (M): N 118.846 118.846 119.610 -0.764 RESID 144 (M): HA 4.104 4.104 4.316 -0.212 RESID 144 (M): C 176.950 176.950 178.989 -2.039 RESID 144 (M): CA 58.520 58.520 58.192 0.328 RESID 144 (M): CB 34.110 34.110 31.994 2.116 RESID 144 (M): H 7.990 7.990 8.486 -0.496 RESID 145 (F): N 117.300 117.300 119.106 -1.806 RESID 145 (F): HA 4.626 4.626 4.335 0.291 RESID 145 (F): CA 59.540 59.540 60.089 -0.548 RESID 145 (F): CB 39.550 39.550 37.548 2.002 RESID 145 (F): H 7.940 7.940 9.009 -1.069 RESID 147 (S): HA 4.307 4.307 4.236 0.071 RESID 147 (S): C 175.150 175.150 175.624 -0.474 RESID 147 (S): CA 60.140 60.140 61.472 -1.332 RESID 147 (S): CB 62.920 62.920 63.088 -0.168 RESID 148 (F): N 120.870 120.870 120.137 0.733 RESID 148 (F): HA 4.614 4.614 4.224 0.390 RESID 148 (F): C 176.465 176.465 176.945 -0.480 RESID 148 (F): CA 58.970 58.970 60.874 -1.904 RESID 148 (F): CB 39.460 39.460 39.447 0.013 RESID 148 (F): H 7.904 7.904 8.015 -0.111 RESID 149 (T): N 112.117 112.117 112.666 -0.549 RESID 149 (T): HA 4.567 4.567 3.961 0.606 RESID 149 (T): CA 62.610 62.610 63.933 -1.323 RESID 149 (T): CB 69.690 69.690 69.479 0.211 RESID 149 (T): H 7.948 7.948 7.680 0.268 RESID 150 (M): N 120.760 120.760 122.042 -1.282 RESID 150 (M): C 176.360 176.360 175.223 1.137 RESID 150 (M): CA 56.440 56.440 55.496 0.944 RESID 150 (M): H 8.117 8.117 7.536 0.581 RESID 151 (G): C 173.990 173.990 174.086 -0.096 RESID 151 (G): CA 45.410 45.410 44.239 1.171 RESID 152 (K): N 120.290 120.290 119.744 0.546 RESID 152 (K): HA 4.267 4.267 4.088 0.179 RESID 152 (K): C 176.328 176.328 176.131 0.197 RESID 152 (K): CA 56.170 56.170 57.802 -1.632 RESID 152 (K): CB 33.060 33.060 32.220 0.840 RESID 152 (K): H 8.022 8.022 8.403 -0.381 RESID 153 (H): N 120.620 120.620 114.222 6.398 RESID 153 (H): HA 4.457 4.457 4.546 -0.089 RESID 153 (H): C 176.610 176.610 174.967 1.643 RESID 153 (H): CA 55.940 55.940 54.997 0.943 RESID 153 (H): CB 32.920 32.920 31.147 1.773 RESID 153 (H): H 8.339 8.339 7.169 1.170 RESID 154 (G): N 109.040 109.040 106.912 2.128 RESID 154 (G): C 174.030 174.030 174.575 -0.545 RESID 154 (G): CA 45.500 45.500 45.607 -0.107 RESID 154 (G): H 8.131 8.131 8.592 -0.461 RESID 155 (G): C 174.370 174.370 175.283 -0.913 RESID 155 (G): CA 45.438 45.438 44.473 0.965 RESID 156 (E): N 120.753 120.753 119.085 1.668 RESID 156 (E): HA 4.263 4.263 3.974 0.289 RESID 156 (E): C 176.850 176.850 176.476 0.374 RESID 156 (E): CA 57.000 57.000 58.221 -1.222 RESID 156 (E): CB 30.150 30.150 28.613 1.537 RESID 156 (E): H 8.435 8.435 8.685 -0.250 RESID 157 (E): N 121.287 121.287 118.713 2.574 RESID 157 (E): HA 4.195 4.195 4.134 0.061 RESID 157 (E): C 177.050 177.050 176.967 0.083 RESID 157 (E): CA 57.260 57.260 56.261 0.999 RESID 157 (E): CB 29.960 29.960 29.078 0.882 RESID 157 (E): H 8.612 8.612 8.047 0.565 RESID 158 (G): N 109.340 109.340 105.782 3.558 RESID 158 (G): C 174.230 174.230 175.441 -1.211 RESID 158 (G): CA 45.410 45.410 45.598 -0.188 RESID 158 (G): H 8.358 8.358 8.061 0.297 RESID 159 (M): N 119.686 119.686 120.422 -0.736 RESID 159 (M): HA 4.495 4.495 4.211 0.284 RESID 159 (M): C 176.290 176.290 178.340 -2.050 RESID 159 (M): CA 55.630 55.630 58.962 -3.332 RESID 159 (M): CB 32.930 32.930 32.101 0.829 RESID 159 (M): H 8.075 8.075 7.907 0.168 RESID 160 (I): N 121.601 121.601 112.680 8.921 RESID 160 (I): HA 4.056 4.056 4.176 -0.120 RESID 160 (I): C 175.770 175.770 176.616 -0.846 RESID 160 (I): CA 61.500 61.500 63.518 -2.018 RESID 160 (I): CB 38.760 38.760 38.129 0.631 RESID 160 (I): H 8.103 8.103 7.418 0.685 RESID 161 (D): N 123.441 123.441 119.194 4.247 RESID 161 (D): HA 4.601 4.601 4.809 -0.208 RESID 161 (D): C 176.330 176.330 177.235 -0.905 RESID 161 (D): CA 54.270 54.270 54.829 -0.559 RESID 161 (D): CB 41.020 41.020 42.040 -1.020 RESID 161 (D): H 8.308 8.308 7.847 0.461 RESID 162 (F): N 120.739 120.739 121.390 -0.651 RESID 162 (F): HA 4.477 4.477 4.808 -0.331 RESID 162 (F): C 176.250 176.250 175.459 0.791 RESID 162 (F): CA 58.840 58.840 60.320 -1.480 RESID 162 (F): CB 39.180 39.180 40.656 -1.476 RESID 162 (F): H 8.120 8.120 8.684 -0.564 RESID 163 (M): N 119.679 119.679 116.265 3.414 RESID 163 (M): HA 4.318 4.318 4.169 0.149 RESID 163 (M): C 176.360 176.360 177.360 -1.000 RESID 163 (M): CA 56.250 56.250 58.050 -1.800 RESID 163 (M): CB 32.050 32.050 33.454 -1.404 RESID 163 (M): H 8.238 8.238 7.629 0.609 RESID 164 (N): N 118.520 118.520 118.687 -0.167 RESID 164 (N): HA 4.600 4.600 4.394 0.206 RESID 164 (N): C 175.490 175.490 176.816 -1.326 RESID 164 (N): CA 53.950 53.950 57.427 -3.477 RESID 164 (N): CB 38.830 38.830 38.818 0.013 RESID 164 (N): H 8.106 8.106 8.670 -0.564 RESID 165 (E): N 120.721 120.721 118.830 1.891 RESID 165 (E): HA 4.171 4.171 4.069 0.102 RESID 165 (E): C 176.863 176.863 178.741 -1.878 RESID 165 (E): CA 57.540 57.540 59.139 -1.599 RESID 165 (E): CB 30.010 30.010 29.106 0.904 RESID 165 (E): H 8.363 8.363 7.802 0.561 RESID 166 (R): N 120.810 120.810 119.692 1.118 RESID 166 (R): HA 4.216 4.216 4.025 0.191 RESID 166 (R): C 176.650 176.650 178.401 -1.751 RESID 166 (R): CA 56.920 56.920 58.212 -1.292 RESID 166 (R): CB 30.240 30.240 29.586 0.654 RESID 166 (R): H 8.204 8.204 7.927 0.277 RESID 167 (K): N 121.032 121.032 121.007 0.025 RESID 167 (K): HA 4.247 4.247 3.986 0.261 RESID 167 (K): C 176.970 176.970 178.497 -1.527 RESID 167 (K): CA 56.910 56.910 60.045 -3.135 RESID 167 (K): CB 32.710 32.710 32.104 0.606 RESID 167 (K): H 8.165 8.165 7.743 0.422 RESID 168 (L): N 121.735 121.735 120.589 1.146 RESID 168 (L): HA 4.242 4.242 4.049 0.193 RESID 168 (L): C 177.810 177.810 178.865 -1.055 RESID 168 (L): CA 56.230 56.230 58.064 -1.834 RESID 168 (L): CB 41.920 41.920 41.823 0.097 RESID 168 (L): H 8.134 8.134 7.499 0.635 RESID 169 (M): N 118.827 118.827 117.114 1.713 RESID 169 (M): HA 4.370 4.370 4.081 0.289 RESID 169 (M): C 176.250 176.250 178.853 -2.603 RESID 169 (M): CA 56.220 56.220 57.674 -1.454 RESID 169 (M): CB 32.680 32.680 31.083 1.597 RESID 169 (M): H 8.166 8.166 7.602 0.564 RESID 170 (D): N 120.092 120.092 120.874 -0.782 RESID 170 (D): HA 4.560 4.560 4.403 0.157 RESID 170 (D): C 176.460 176.460 179.182 -2.722 RESID 170 (D): CA 55.080 55.080 57.473 -2.393 RESID 170 (D): CB 40.960 40.960 40.926 0.034 RESID 170 (D): H 8.103 8.103 8.666 -0.563 RESID 171 (L): N 121.430 121.430 120.535 0.895 RESID 171 (L): HA 4.276 4.276 4.060 0.216 RESID 171 (L): C 177.690 177.690 179.001 -1.311 RESID 171 (L): CA 55.750 55.750 58.161 -2.411 RESID 171 (L): CB 42.300 42.300 42.533 -0.234 RESID 171 (L): H 7.978 7.978 8.316 -0.338 RESID 172 (V): N 119.177 119.177 115.405 3.772 RESID 172 (V): HA 3.951 3.951 3.711 0.240 RESID 172 (V): C 176.170 176.170 178.475 -2.305 RESID 172 (V): CA 63.200 63.200 66.334 -3.134 RESID 172 (V): CB 32.450 32.450 31.080 1.370 RESID 172 (V): H 7.961 7.961 7.902 0.059 RESID 173 (N): N 120.385 120.385 118.674 1.711 RESID 173 (N): HA 4.636 4.636 4.509 0.127 RESID 173 (N): C 175.410 175.410 176.528 -1.118 RESID 173 (N): CA 53.490 53.490 55.428 -1.938 RESID 173 (N): CB 38.900 38.900 38.843 0.057 RESID 173 (N): H 8.314 8.314 8.731 -0.417 RESID 174 (S): N 115.710 115.710 115.914 -0.204 RESID 174 (S): HA 4.325 4.325 4.709 -0.384 RESID 174 (S): C 174.030 174.030 174.161 -0.131 RESID 174 (S): CA 58.800 58.800 56.201 2.599 RESID 174 (S): CB 63.730 63.730 62.294 1.436 RESID 174 (S): H 8.095 8.095 8.535 -0.440 RESID 175 (W): N 122.048 122.048 124.497 -2.449 RESID 175 (W): HA 4.790 4.790 4.693 0.097 RESID 175 (W): C 175.660 175.660 176.009 -0.349 RESID 175 (W): CA 57.240 57.240 58.528 -1.288 RESID 175 (W): CB 29.440 29.440 29.112 0.328 RESID 175 (W): H 7.990 7.990 7.672 0.318 RESID 176 (D): N 122.594 122.594 119.312 3.282 RESID 176 (D): HA 4.620 4.620 4.398 0.222 RESID 176 (D): C 175.110 175.110 175.928 -0.818 RESID 176 (D): CA 54.080 54.080 55.419 -1.339 RESID 176 (D): CB 40.600 40.600 41.170 -0.570 RESID 176 (D): H 8.115 8.115 8.023 0.092 RESID 177 (Y): N 117.300 117.300 119.424 -2.124 RESID 177 (Y): HA 4.815 4.815 4.381 0.434 RESID 177 (Y): C 174.950 174.950 174.581 0.369 RESID 177 (Y): CA 57.240 57.240 58.751 -1.511 RESID 177 (Y): CB 41.000 41.000 39.545 1.455 RESID 177 (Y): H 7.045 7.045 7.820 -0.775 RESID 178 (V): N 120.189 120.189 118.534 1.655 RESID 178 (V): HA 4.660 4.660 4.270 0.390 RESID 178 (V): C 174.880 174.880 173.724 1.156 RESID 178 (V): CA 58.720 58.720 57.471 1.249 RESID 178 (V): CB 35.020 35.020 33.735 1.285 RESID 178 (V): H 9.283 9.283 7.781 1.502 RESID 179 (P): HA 5.216 5.216 4.493 0.723 RESID 179 (P): C 175.260 175.260 175.600 -0.340 RESID 179 (P): CA 62.400 62.400 63.140 -0.740 RESID 179 (P): CB 31.300 31.300 32.197 -0.897 RESID 180 (S): N 121.727 121.727 117.336 4.391 RESID 180 (S): HA 5.673 5.673 4.672 1.001 RESID 180 (S): C 172.380 172.380 172.836 -0.456 RESID 180 (S): CA 57.200 57.200 57.221 -0.021 RESID 180 (S): CB 67.500 67.500 65.512 1.988 RESID 180 (S): H 9.473 9.473 7.880 1.593 RESID 181 (Y): N 120.791 120.791 122.559 -1.768 RESID 181 (Y): HA 5.823 5.823 5.100 0.723 RESID 181 (Y): C 170.720 170.720 174.775 -4.055 RESID 181 (Y): CA 55.720 55.720 55.292 0.428 RESID 181 (Y): CB 42.660 42.660 41.377 1.282 RESID 181 (Y): H 10.038 10.038 8.847 1.191 RESID 182 (E): N 123.435 123.435 120.441 2.994 RESID 182 (E): HA 3.771 3.771 5.041 -1.270 RESID 182 (E): C 176.220 176.220 176.136 0.084 RESID 182 (E): CA 52.820 52.820 54.008 -1.188 RESID 182 (E): CB 31.480 31.480 32.645 -1.165 RESID 182 (E): H 7.688 7.688 9.088 -1.400 RESID 183 (N): N 125.467 125.467 124.204 1.263 RESID 183 (N): HA 5.245 5.245 4.775 0.470 RESID 183 (N): C 177.730 177.730 176.121 1.609 RESID 183 (N): CA 50.570 50.570 52.262 -1.692 RESID 183 (N): CB 39.530 39.530 40.345 -0.815 RESID 183 (N): H 8.344 8.344 8.171 0.173 RESID 184 (K): N 117.274 117.274 116.644 0.630 RESID 184 (K): HA 3.884 3.884 3.974 -0.090 RESID 184 (K): C 176.600 176.600 176.725 -0.125 RESID 184 (K): CA 58.990 58.990 58.456 0.534 RESID 184 (K): CB 32.080 32.080 31.963 0.117 RESID 184 (K): H 8.111 8.111 8.508 -0.397 RESID 185 (D): N 117.703 117.703 119.061 -1.358 RESID 185 (D): HA 4.665 4.665 4.493 0.172 RESID 185 (D): C 176.030 176.030 176.670 -0.640 RESID 185 (D): CA 54.650 54.650 53.932 0.718 RESID 185 (D): CB 41.540 41.540 40.963 0.577 RESID 185 (D): H 7.415 7.415 8.186 -0.771 RESID 186 (G): N 107.505 107.505 107.452 0.053 RESID 186 (G): C 173.700 173.700 173.235 0.465 RESID 186 (G): CA 45.170 45.170 45.479 -0.309 RESID 186 (G): H 8.061 8.061 7.614 0.447 RESID 187 (N): N 118.100 118.100 115.928 2.172 RESID 187 (N): HA 4.937 4.937 4.496 0.441 RESID 187 (N): C 173.730 173.730 174.649 -0.919 RESID 187 (N): CA 52.180 52.180 51.602 0.578 RESID 187 (N): CB 40.390 40.390 38.994 1.396 RESID 187 (N): H 7.548 7.548 7.866 -0.318 RESID 188 (W): N 121.730 121.730 122.225 -0.495 RESID 188 (W): HA 5.152 5.152 5.204 -0.052 RESID 188 (W): C 176.260 176.260 176.360 -0.100 RESID 188 (W): CA 56.840 56.840 56.188 0.652 RESID 188 (W): CB 29.820 29.820 30.923 -1.103 RESID 188 (W): H 8.536 8.536 8.277 0.259 RESID 189 (M): N 122.532 122.532 119.974 2.558 RESID 189 (M): HA 4.760 4.760 4.913 -0.153 RESID 189 (M): C 175.420 175.420 173.988 1.432 RESID 189 (M): CA 53.290 53.290 54.189 -0.899 RESID 189 (M): CB 35.040 35.040 36.474 -1.433 RESID 189 (M): H 9.013 9.013 9.330 -0.317 RESID 190 (L): N 121.676 121.676 123.490 -1.814 RESID 190 (L): HA 4.631 4.631 4.356 0.275 RESID 190 (L): C 177.510 177.510 177.338 0.172 RESID 190 (L): CA 55.210 55.210 55.032 0.178 RESID 190 (L): CB 41.670 41.670 41.803 -0.133 RESID 190 (L): H 8.566 8.566 9.090 -0.524 RESID 191 (V): N 121.066 121.066 125.367 -4.301 RESID 191 (V): HA 3.686 3.686 3.129 0.557 RESID 191 (V): C 176.318 176.318 176.915 -0.597 RESID 191 (V): CA 64.830 64.830 64.311 0.519 RESID 191 (V): CB 32.090 32.090 31.846 0.244 RESID 191 (V): H 7.817 7.817 7.600 0.217 RESID 192 (G): N 114.920 114.920 115.601 -0.681 RESID 192 (G): C 174.350 174.350 174.579 -0.229 RESID 192 (G): CA 43.470 43.470 45.420 -1.950 RESID 192 (G): H 8.748 8.748 8.516 0.232 RESID 193 (D): N 121.601 121.601 121.392 0.209 RESID 193 (D): HA 4.329 4.329 4.448 -0.119 RESID 193 (D): C 175.690 175.690 176.955 -1.265 RESID 193 (D): CA 56.310 56.310 56.243 0.067 RESID 193 (D): CB 40.610 40.610 41.138 -0.528 RESID 193 (D): H 8.367 8.367 8.385 -0.018 RESID 194 (V): N 112.065 112.065 115.180 -3.115 RESID 194 (V): HA 5.003 5.003 4.543 0.460 RESID 194 (V): C 174.080 174.080 173.705 0.375 RESID 194 (V): CA 58.350 58.350 58.535 -0.185 RESID 194 (V): CB 32.930 32.930 32.068 0.862 RESID 194 (V): H 7.377 7.377 7.447 -0.070 RESID 195 (P): HA 4.711 4.711 4.459 0.252 RESID 195 (P): C 176.920 176.920 177.385 -0.465 RESID 195 (P): CA 63.660 63.660 63.002 0.658 RESID 195 (P): CB 33.210 33.210 32.542 0.668 RESID 196 (W): N 124.195 124.195 126.211 -2.016 RESID 196 (W): HA 4.199 4.199 4.662 -0.463 RESID 196 (W): C 172.670 172.670 175.837 -3.167 RESID 196 (W): CA 61.970 61.970 62.045 -0.076 RESID 196 (W): CB 26.790 26.790 27.623 -0.833 RESID 196 (W): H 9.414 9.414 9.134 0.280 RESID 197 (P): HA 4.011 4.011 4.008 0.003 RESID 197 (P): C 179.220 179.220 178.476 0.744 RESID 197 (P): CA 66.040 66.040 66.146 -0.106 RESID 197 (P): CB 30.620 30.620 31.279 -0.659 RESID 198 (M): N 114.813 114.813 115.641 -0.828 RESID 198 (M): HA 4.240 4.240 4.254 -0.014 RESID 198 (M): C 178.600 178.600 178.288 0.312 RESID 198 (M): CA 57.610 57.610 57.479 0.131 RESID 198 (M): CB 32.580 32.580 31.609 0.971 RESID 198 (M): H 6.956 6.956 7.463 -0.507 RESID 199 (F): N 124.744 124.744 122.881 1.863 RESID 199 (F): HA 3.752 3.752 4.362 -0.610 RESID 199 (F): C 176.220 176.220 178.263 -2.043 RESID 199 (F): CA 60.440 60.440 60.980 -0.540 RESID 199 (F): CB 39.420 39.420 39.103 0.317 RESID 199 (F): H 7.852 7.852 8.792 -0.940 RESID 200 (V): N 117.581 117.581 118.076 -0.495 RESID 200 (V): HA 2.725 2.725 3.056 -0.331 RESID 200 (V): C 176.940 176.940 176.633 0.307 RESID 200 (V): CA 66.010 66.010 64.919 1.091 RESID 200 (V): CB 31.020 31.020 30.739 0.281 RESID 200 (V): H 7.538 7.538 7.926 -0.388 RESID 201 (D): N 114.814 114.814 117.410 -2.596 RESID 201 (D): HA 4.419 4.419 4.443 -0.024 RESID 201 (D): C 177.150 177.150 177.522 -0.372 RESID 201 (D): CA 56.140 56.140 56.092 0.048 RESID 201 (D): CB 42.100 42.100 41.751 0.349 RESID 201 (D): H 6.829 6.829 7.521 -0.692 RESID 202 (T): N 107.956 107.956 112.105 -4.149 RESID 202 (T): HA 4.409 4.409 4.095 0.314 RESID 202 (T): C 173.950 173.950 175.520 -1.570 RESID 202 (T): CA 61.910 61.910 62.769 -0.859 RESID 202 (T): CB 71.870 71.870 68.645 3.225 RESID 202 (T): H 7.317 7.317 8.067 -0.750 RESID 203 (C): N 122.140 122.140 123.504 -1.364 RESID 203 (C): HA 4.061 4.061 3.426 0.635 RESID 203 (C): C 174.570 174.570 173.933 0.637 RESID 203 (C): CA 60.400 60.400 61.274 -0.874 RESID 203 (C): CB 26.460 26.460 27.031 -0.571 RESID 203 (C): H 7.741 7.741 7.753 -0.012 RESID 204 (K): N 127.007 127.007 125.796 1.211 RESID 204 (K): HA 4.529 4.529 4.534 -0.005 RESID 204 (K): C 174.500 174.500 175.767 -1.267 RESID 204 (K): CA 56.450 56.450 56.557 -0.107 RESID 204 (K): CB 34.080 34.080 35.588 -1.508 RESID 204 (K): H 9.397 9.397 7.681 1.716 RESID 205 (R): N 116.293 116.293 119.094 -2.801 RESID 205 (R): HA 4.742 4.742 4.603 0.139 RESID 205 (R): C 173.430 173.430 173.431 -0.001 RESID 205 (R): CA 56.330 56.330 55.267 1.063 RESID 205 (R): CB 33.650 33.650 33.316 0.334 RESID 205 (R): H 7.618 7.618 7.526 0.092 RESID 206 (L): N 121.938 121.938 126.768 -4.830 RESID 206 (L): HA 5.587 5.587 5.022 0.565 RESID 206 (L): C 175.560 175.560 174.076 1.484 RESID 206 (L): CA 54.590 54.590 54.319 0.271 RESID 206 (L): CB 48.280 48.280 45.543 2.737 RESID 206 (L): H 8.970 8.970 8.421 0.549 RESID 207 (R): N 123.937 123.937 123.525 0.412 RESID 207 (R): HA 5.171 5.171 5.077 0.094 RESID 207 (R): C 174.620 174.620 174.019 0.601 RESID 207 (R): CA 54.770 54.770 54.349 0.421 RESID 207 (R): CB 35.230 35.230 33.854 1.376 RESID 207 (R): H 9.493 9.493 8.347 1.146 RESID 208 (L): N 128.458 128.458 122.366 6.092 RESID 208 (L): HA 4.717 4.717 4.668 0.049 RESID 208 (L): C 174.230 174.230 175.984 -1.754 RESID 208 (L): CA 54.370 54.370 53.996 0.374 RESID 208 (L): CB 41.210 41.210 43.816 -2.606 RESID 208 (L): H 9.097 9.097 7.962 1.135 RESID 209 (M): N 123.141 123.141 120.599 2.542 RESID 209 (M): HA 4.632 4.632 4.552 0.080 RESID 209 (M): C 175.320 175.320 175.759 -0.439 RESID 209 (M): CA 54.090 54.090 53.725 0.365 RESID 209 (M): CB 35.800 35.800 31.915 3.885 RESID 209 (M): H 8.396 8.396 8.337 0.059 RESID 210 (K): N 123.892 123.892 123.548 0.344 RESID 210 (K): HA 3.922 3.922 4.595 -0.673 RESID 210 (K): C 177.680 177.680 177.039 0.641 RESID 210 (K): CA 56.710 56.710 55.254 1.456 RESID 210 (K): CB 32.750 32.750 35.351 -2.601 RESID 210 (K): H 9.029 9.029 8.626 0.403 RESID 211 (G): N 112.179 112.179 111.503 0.676 RESID 211 (G): C 174.650 174.650 174.961 -0.311 RESID 211 (G): CA 46.450 46.450 45.806 0.644 RESID 211 (G): H 8.277 8.277 8.526 -0.249 RESID 212 (S): N 114.048 114.048 116.008 -1.960 RESID 212 (S): HA 4.259 4.259 4.207 0.052 RESID 212 (S): C 174.810 174.810 176.067 -1.257 RESID 212 (S): CA 58.990 58.990 59.589 -0.599 RESID 212 (S): CB 63.390 63.390 62.993 0.397 RESID 212 (S): H 8.160 8.160 7.940 0.220 RESID 213 (D): N 121.457 121.457 123.310 -1.853 RESID 213 (D): HA 4.593 4.593 4.345 0.248 RESID 213 (D): C 176.150 176.150 176.646 -0.496 RESID 213 (D): CA 54.750 54.750 56.529 -1.778 RESID 213 (D): CB 41.230 41.230 40.423 0.807 RESID 213 (D): H 7.979 7.979 7.708 0.271 RESID 214 (A): N 123.338 123.338 119.717 3.621 RESID 214 (A): HA 4.261 4.261 4.303 -0.042 RESID 214 (A): C 177.420 177.420 178.019 -0.599 RESID 214 (A): CA 52.630 52.630 53.300 -0.670 RESID 214 (A): CB 19.210 19.210 19.474 -0.264 RESID 214 (A): H 7.904 7.904 7.434 0.470 RESID 215 (I): N 118.593 118.593 117.317 1.276 RESID 215 (I): HA 4.057 4.057 4.225 -0.168 RESID 215 (I): C 176.550 176.550 178.037 -1.487 RESID 215 (I): CA 61.650 61.650 62.516 -0.866 RESID 215 (I): CB 38.510 38.510 38.927 -0.417 RESID 215 (I): H 7.709 7.709 7.872 -0.163 RESID 216 (G): N 112.445 112.445 108.462 3.983 RESID 216 (G): C 173.280 173.280 174.922 -1.642 RESID 216 (G): CA 45.330 45.330 46.630 -1.300 RESID 216 (G): H 8.297 8.297 8.325 -0.028 N HA C CA CB H RESID 108 (E): 5.320 0.290 0.952 -0.099 1.292 0.007 RESID 109 (A): 6.343 0.054 1.412 0.089 -0.239 0.183 RESID 110 (A): 1.371 -0.357 1.820 0.454 -0.637 0.255 RESID 111 (A): 1.012 -0.120 0.944 -0.400 -2.732 0.374 RESID 112 (F): -2.963 0.042 3.647 0.094 -1.997 -0.876 RESID 113 (V): -6.428 -0.204 -0.267 -0.161 0.104 0.808 RESID 114 (K): -3.715 0.379 -0.256 0.078 0.889 0.557 RESID 115 (V): 1.278 0.109 -0.551 -0.955 0.762 0.770 RESID 116 (S): -0.965 0.000 -0.751 0.063 0.492 0.094 RESID 117 (M): 1.218 -0.004 -0.172 0.064 -0.576 0.736 RESID 118 (D): 3.673 -0.298 -0.796 0.357 -1.584 0.162 RESID 119 (G): ----- ----- -0.539 0.202 ----- ----- RESID 120 (A): -3.906 0.152 1.885 -1.878 0.666 0.151 RESID 121 (P): ----- 0.133 ----- -0.778 2.426 ----- RESID 122 (Y): ----- 0.189 0.120 -1.612 -2.015 ----- RESID 123 (L): -1.899 0.331 ----- 0.147 0.315 0.650 RESID 124 (R): -2.990 ----- 1.189 -1.642 -0.705 0.570 RESID 125 (K): -2.989 0.290 -0.772 0.754 1.455 0.197 RESID 126 (I): 3.223 0.044 -0.975 0.877 0.131 0.834 RESID 127 (D): 2.091 -0.483 1.293 -1.435 -1.358 -0.144 RESID 128 (L): -0.504 -0.166 0.107 0.441 0.552 0.056 RESID 129 (R): -5.514 0.155 0.029 -0.775 -0.125 -0.272 RESID 130 (M): -2.169 0.056 -1.171 -1.188 -0.240 0.076 RESID 131 (Y): 1.336 0.098 -0.527 -0.229 3.080 0.098 RESID 132 (K): -6.824 -0.272 -0.999 -2.667 0.615 -0.309 RESID 133 (S): -2.359 -0.371 -1.351 0.265 0.891 -1.105 RESID 134 (Y): -5.082 0.163 1.813 2.443 0.184 -0.230 RESID 135 (D): ----- 0.553 0.569 0.228 0.483 ----- RESID 136 (E): 0.722 0.079 1.506 0.596 1.888 -0.879 RESID 137 (L): -1.840 -0.222 -0.473 -0.644 -0.670 -0.375 RESID 138 (S): 0.136 0.060 1.023 0.736 ----- 0.130 RESID 139 (N): -1.255 -0.035 0.120 0.481 0.275 0.000 RESID 140 (A): -0.227 0.278 1.337 0.362 0.618 -0.459 RESID 141 (L): -0.493 0.333 -0.013 0.283 1.060 0.195 RESID 142 (S): -0.931 -0.122 0.100 -0.907 -0.231 -0.046 RESID 143 (N): -1.054 0.005 -0.155 -0.611 0.400 -0.677 RESID 144 (M): -0.764 -0.212 -2.039 0.328 2.116 -0.496 RESID 145 (F): -1.806 0.291 ----- -0.548 2.002 -1.069 RESID 147 (S): ----- 0.071 -0.474 -1.332 -0.168 ----- RESID 148 (F): 0.733 0.390 -0.480 -1.904 0.013 -0.111 RESID 149 (T): -0.549 0.606 ----- -1.323 0.211 0.268 RESID 150 (M): -1.282 ----- 1.137 0.944 ----- 0.581 RESID 151 (G): ----- ----- -0.096 1.171 ----- ----- RESID 152 (K): 0.546 0.179 0.197 -1.632 0.840 -0.381 RESID 153 (H): 6.398 -0.089 1.643 0.943 1.773 1.170 RESID 154 (G): 2.128 ----- -0.545 -0.107 ----- -0.461 RESID 155 (G): ----- ----- -0.913 0.965 ----- ----- RESID 156 (E): 1.668 0.289 0.374 -1.222 1.537 -0.250 RESID 157 (E): 2.574 0.061 0.083 0.999 0.882 0.565 RESID 158 (G): 3.558 ----- -1.211 -0.188 ----- 0.297 RESID 159 (M): -0.736 0.284 -2.050 -3.332 0.829 0.168 RESID 160 (I): 8.921 -0.120 -0.846 -2.018 0.631 0.685 RESID 161 (D): 4.247 -0.208 -0.905 -0.559 -1.020 0.461 RESID 162 (F): -0.651 -0.331 0.791 -1.480 -1.476 -0.564 RESID 163 (M): 3.414 0.149 -1.000 -1.800 -1.404 0.609 RESID 164 (N): -0.167 0.206 -1.326 -3.477 0.013 -0.564 RESID 165 (E): 1.891 0.102 -1.878 -1.599 0.904 0.561 RESID 166 (R): 1.118 0.191 -1.751 -1.292 0.654 0.277 RESID 167 (K): 0.025 0.261 -1.527 -3.135 0.606 0.422 RESID 168 (L): 1.146 0.193 -1.055 -1.834 0.097 0.635 RESID 169 (M): 1.713 0.289 -2.603 -1.454 1.597 0.564 RESID 170 (D): -0.782 0.157 -2.722 -2.393 0.034 -0.563 RESID 171 (L): 0.895 0.216 -1.311 -2.411 -0.234 -0.338 RESID 172 (V): 3.772 0.240 -2.305 -3.134 1.370 0.059 RESID 173 (N): 1.711 0.127 -1.118 -1.938 0.057 -0.417 RESID 174 (S): -0.204 -0.384 -0.131 2.599 1.436 -0.440 RESID 175 (W): -2.449 0.097 -0.349 -1.288 0.328 0.318 RESID 176 (D): 3.282 0.222 -0.818 -1.339 -0.570 0.092 RESID 177 (Y): -2.124 0.434 0.369 -1.511 1.455 -0.775 RESID 178 (V): 1.655 0.390 1.156 1.249 1.285 1.502 RESID 179 (P): ----- 0.723 -0.340 -0.740 -0.897 ----- RESID 180 (S): 4.391 1.001 -0.456 -0.021 1.988 1.593 RESID 181 (Y): -1.768 0.723 -4.055 0.428 1.282 1.191 RESID 182 (E): 2.994 -1.270 0.084 -1.188 -1.165 -1.400 RESID 183 (N): 1.263 0.470 1.609 -1.692 -0.815 0.173 RESID 184 (K): 0.630 -0.090 -0.125 0.534 0.117 -0.397 RESID 185 (D): -1.358 0.172 -0.640 0.718 0.577 -0.771 RESID 186 (G): 0.053 ----- 0.465 -0.309 ----- 0.447 RESID 187 (N): 2.172 0.441 -0.919 0.578 1.396 -0.318 RESID 188 (W): -0.495 -0.052 -0.100 0.652 -1.103 0.259 RESID 189 (M): 2.558 -0.153 1.432 -0.899 -1.433 -0.317 RESID 190 (L): -1.814 0.275 0.172 0.178 -0.133 -0.524 RESID 191 (V): -4.301 0.557 -0.597 0.519 0.244 0.217 RESID 192 (G): -0.681 ----- -0.229 -1.950 ----- 0.232 RESID 193 (D): 0.209 -0.119 -1.265 0.067 -0.528 -0.018 RESID 194 (V): -3.115 0.460 0.375 -0.185 0.862 -0.070 RESID 195 (P): ----- 0.252 -0.465 0.658 0.668 ----- RESID 196 (W): -2.016 -0.463 -3.167 -0.076 -0.833 0.280 RESID 197 (P): ----- 0.003 0.744 -0.106 -0.659 ----- RESID 198 (M): -0.828 -0.014 0.312 0.131 0.971 -0.507 RESID 199 (F): 1.863 -0.610 -2.043 -0.540 0.317 -0.940 RESID 200 (V): -0.495 -0.331 0.307 1.091 0.281 -0.388 RESID 201 (D): -2.596 -0.024 -0.372 0.048 0.349 -0.692 RESID 202 (T): -4.149 0.314 -1.570 -0.859 3.225 -0.750 RESID 203 (C): -1.364 0.635 0.637 -0.874 -0.571 -0.012 RESID 204 (K): 1.211 -0.005 -1.267 -0.107 -1.508 1.716 RESID 205 (R): -2.801 0.139 -0.001 1.063 0.334 0.092 RESID 206 (L): -4.830 0.565 1.484 0.271 2.737 0.549 RESID 207 (R): 0.412 0.094 0.601 0.421 1.376 1.146 RESID 208 (L): 6.092 0.049 -1.754 0.374 -2.606 1.135 RESID 209 (M): 2.542 0.080 -0.439 0.365 3.885 0.059 RESID 210 (K): 0.344 -0.673 0.641 1.456 -2.601 0.403 RESID 211 (G): 0.676 ----- -0.311 0.644 ----- -0.249 RESID 212 (S): -1.960 0.052 -1.257 -0.599 0.397 0.220 RESID 213 (D): -1.853 0.248 -0.496 -1.778 0.807 0.271 RESID 214 (A): 3.621 -0.042 -0.599 -0.670 -0.264 0.470 RESID 215 (I): 1.276 -0.168 -1.487 -0.866 -0.417 -0.163 RESID 216 (G): 3.983 ----- -1.642 -1.300 ----- -0.028 DATA CS_STAT_INFO N RMS: 2.841 ppm Count: 98 Average Difference: -0.136 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 111 Average Difference: -0.096 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 105 Average Difference: 0.285 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 109 Average Difference: 0.428 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 98 Average Difference: -0.284 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 98 Average Difference: -0.074 +/- 0.596 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.175 0.219 RESID 107 (P): C 177.240 177.240 176.807 0.433 RESID 107 (P): CA 63.440 63.440 63.526 -0.086 RESID 107 (P): CB 32.080 32.080 32.189 -0.109 RESID 108 (E): N 120.900 120.900 116.263 4.637 RESID 108 (E): HA 4.224 4.224 4.004 0.220 RESID 108 (E): C 176.160 176.160 175.337 0.823 RESID 108 (E): CA 56.640 56.640 57.278 -0.638 RESID 108 (E): CB 29.820 29.820 28.593 1.227 RESID 108 (E): H 8.619 8.619 8.516 0.103 RESID 109 (A): N 124.933 124.933 118.320 6.613 RESID 109 (A): HA 4.235 4.235 4.328 -0.093 RESID 109 (A): C 177.000 177.000 175.514 1.486 RESID 109 (A): CA 52.330 52.330 53.004 -0.674 RESID 109 (A): CB 19.410 19.410 19.742 -0.332 RESID 109 (A): H 8.177 8.177 8.079 0.098 RESID 110 (A): N 122.832 122.832 121.150 1.682 RESID 110 (A): HA 4.143 4.143 4.279 -0.136 RESID 110 (A): C 176.930 176.930 174.670 2.260 RESID 110 (A): CA 52.450 52.450 51.874 0.576 RESID 110 (A): CB 19.860 19.860 20.390 -0.530 RESID 110 (A): H 8.022 8.022 7.669 0.353 RESID 111 (A): N 126.532 126.532 125.907 0.625 RESID 111 (A): HA 4.499 4.499 4.351 0.148 RESID 111 (A): C 176.030 176.030 174.465 1.565 RESID 111 (A): CA 51.310 51.310 51.164 0.146 RESID 111 (A): CB 19.380 19.380 21.844 -2.464 RESID 111 (A): H 8.447 8.447 7.577 0.870 RESID 112 (F): N 117.718 117.718 119.512 -1.794 RESID 112 (F): HA 5.243 5.243 5.266 -0.023 RESID 112 (F): C 177.190 177.190 174.259 2.931 RESID 112 (F): CA 57.880 57.880 56.772 1.108 RESID 112 (F): CB 40.400 40.400 41.926 -1.526 RESID 112 (F): H 7.892 7.892 8.300 -0.408 RESID 113 (V): N 118.379 118.379 121.450 -3.071 RESID 113 (V): HA 4.572 4.572 4.972 -0.400 RESID 113 (V): C 174.840 174.840 175.560 -0.720 RESID 113 (V): CA 60.090 60.090 60.438 -0.348 RESID 113 (V): CB 35.480 35.480 34.788 0.692 RESID 113 (V): H 9.181 9.181 8.965 0.216 RESID 114 (K): N 122.749 122.749 126.709 -3.960 RESID 114 (K): HA 4.932 4.932 4.759 0.173 RESID 114 (K): C 175.590 175.590 175.826 -0.236 RESID 114 (K): CA 56.230 56.230 55.836 0.394 RESID 114 (K): CB 34.390 34.390 33.905 0.485 RESID 114 (K): H 8.579 8.579 8.289 0.290 RESID 115 (V): N 121.189 121.189 117.935 3.254 RESID 115 (V): HA 5.091 5.091 5.283 -0.192 RESID 115 (V): C 174.010 174.010 174.912 -0.902 RESID 115 (V): CA 60.360 60.360 59.464 0.896 RESID 115 (V): CB 34.430 34.430 32.720 1.710 RESID 115 (V): H 9.029 9.029 8.208 0.821 RESID 116 (S): N 120.227 120.227 121.729 -1.502 RESID 116 (S): HA 5.058 5.058 5.248 -0.190 RESID 116 (S): C 171.710 171.710 172.916 -1.206 RESID 116 (S): CA 56.050 56.050 56.280 -0.230 RESID 116 (S): CB 66.730 66.730 65.866 0.864 RESID 116 (S): H 8.278 8.278 8.187 0.091 RESID 117 (M): N 122.634 122.634 125.815 -3.181 RESID 117 (M): HA 4.620 4.620 4.926 -0.306 RESID 117 (M): C 174.980 174.980 174.489 0.491 RESID 117 (M): CA 53.960 53.960 54.651 -0.691 RESID 117 (M): CB 35.600 35.600 35.567 0.033 RESID 117 (M): H 9.327 9.327 8.660 0.667 RESID 118 (D): N 128.529 128.529 126.843 1.686 RESID 118 (D): HA 4.260 4.260 4.586 -0.326 RESID 118 (D): C 176.280 176.280 177.284 -1.004 RESID 118 (D): CA 56.300 56.300 55.693 0.607 RESID 118 (D): CB 40.030 40.030 41.360 -1.330 RESID 118 (D): H 8.371 8.371 7.867 0.504 RESID 119 (G): C 173.272 173.272 173.947 -0.675 RESID 119 (G): CA 45.300 45.300 45.143 0.157 RESID 120 (A): N 123.553 123.553 127.419 -3.866 RESID 120 (A): HA 4.665 4.665 4.574 0.091 RESID 120 (A): C 177.420 177.420 175.495 1.925 RESID 120 (A): CA 49.070 49.070 50.770 -1.700 RESID 120 (A): CB 19.880 19.880 19.257 0.623 RESID 120 (A): H 8.100 8.100 7.953 0.147 RESID 121 (P): HA 4.580 4.580 4.495 0.085 RESID 121 (P): CA 62.530 62.530 63.370 -0.840 RESID 121 (P): CB 34.650 34.650 32.392 2.259 RESID 122 (Y): HA 4.782 4.782 4.509 0.273 RESID 122 (Y): C 174.700 174.700 173.806 0.894 RESID 122 (Y): CA 56.140 56.140 58.157 -2.017 RESID 122 (Y): CB 39.520 39.520 41.669 -2.148 RESID 123 (L): N 123.240 123.240 126.428 -3.188 RESID 123 (L): HA 5.075 5.075 4.876 0.199 RESID 123 (L): CA 54.530 54.530 54.623 -0.094 RESID 123 (L): CB 44.650 44.650 44.832 -0.182 RESID 123 (L): H 8.654 8.654 7.717 0.937 RESID 124 (R): N 120.697 120.697 124.930 -4.233 RESID 124 (R): C 174.580 174.580 173.863 0.717 RESID 124 (R): CA 53.480 53.480 54.937 -1.457 RESID 124 (R): CB 33.770 33.770 34.804 -1.034 RESID 124 (R): H 8.628 8.628 8.261 0.367 RESID 125 (K): N 120.083 120.083 125.755 -5.672 RESID 125 (K): HA 5.386 5.386 5.295 0.091 RESID 125 (K): C 175.079 175.079 176.432 -1.353 RESID 125 (K): CA 55.480 55.480 55.665 -0.185 RESID 125 (K): CB 35.570 35.570 33.988 1.582 RESID 125 (K): H 8.444 8.444 8.462 -0.018 RESID 126 (I): N 119.701 119.701 117.725 1.976 RESID 126 (I): HA 4.762 4.762 4.778 -0.016 RESID 126 (I): C 172.190 172.190 173.274 -1.084 RESID 126 (I): CA 59.740 59.740 59.187 0.553 RESID 126 (I): CB 42.850 42.850 42.456 0.394 RESID 126 (I): H 9.072 9.072 8.747 0.325 RESID 127 (D): N 124.216 124.216 121.642 2.574 RESID 127 (D): HA 4.691 4.691 5.127 -0.436 RESID 127 (D): C 177.490 177.490 176.385 1.105 RESID 127 (D): CA 51.650 51.650 53.213 -1.563 RESID 127 (D): CB 40.650 40.650 42.507 -1.857 RESID 127 (D): H 8.536 8.536 8.787 -0.252 RESID 128 (L): N 123.495 123.495 123.830 -0.335 RESID 128 (L): HA 4.251 4.251 4.481 -0.230 RESID 128 (L): C 178.320 178.320 178.113 0.207 RESID 128 (L): CA 57.640 57.640 56.730 0.910 RESID 128 (L): CB 42.650 42.650 42.334 0.317 RESID 128 (L): H 8.824 8.824 8.757 0.067 RESID 129 (R): N 113.196 113.196 117.406 -4.210 RESID 129 (R): HA 4.244 4.244 3.913 0.331 RESID 129 (R): C 177.870 177.870 177.231 0.639 RESID 129 (R): CA 57.520 57.520 58.756 -1.236 RESID 129 (R): CB 29.070 29.070 29.424 -0.354 RESID 129 (R): H 8.187 8.187 8.368 -0.181 RESID 130 (M): N 115.476 115.476 116.969 -1.493 RESID 130 (M): HA 4.076 4.076 3.986 0.090 RESID 130 (M): C 174.890 174.890 176.201 -1.311 RESID 130 (M): CA 55.880 55.880 57.215 -1.335 RESID 130 (M): CB 31.830 31.830 32.004 -0.174 RESID 130 (M): H 7.441 7.441 7.361 0.080 RESID 131 (Y): N 118.377 118.377 116.595 1.782 RESID 131 (Y): HA 4.818 4.818 4.649 0.169 RESID 131 (Y): C 174.610 174.610 175.243 -0.633 RESID 131 (Y): CA 56.410 56.410 56.711 -0.301 RESID 131 (Y): CB 41.180 41.180 37.596 3.583 RESID 131 (Y): H 7.458 7.458 7.311 0.147 RESID 132 (K): N 115.547 115.547 122.343 -6.796 RESID 132 (K): HA 4.331 4.331 4.549 -0.218 RESID 132 (K): C 174.910 174.910 175.962 -1.052 RESID 132 (K): CA 54.940 54.940 57.736 -2.796 RESID 132 (K): CB 33.960 33.960 33.316 0.644 RESID 132 (K): H 8.515 8.515 8.698 -0.183 RESID 133 (S): N 109.450 109.450 112.169 -2.719 RESID 133 (S): HA 3.386 3.386 3.993 -0.607 RESID 133 (S): C 173.020 173.020 174.051 -1.031 RESID 133 (S): CA 55.890 55.890 55.277 0.613 RESID 133 (S): CB 65.880 65.880 64.344 1.536 RESID 133 (S): H 6.309 6.309 7.439 -1.130 RESID 134 (Y): N 118.207 118.207 123.521 -5.314 RESID 134 (Y): HA 4.124 4.124 3.194 0.930 RESID 134 (Y): C 178.240 178.240 176.504 1.736 RESID 134 (Y): CA 62.280 62.280 59.527 2.753 RESID 134 (Y): CB 37.580 37.580 36.587 0.993 RESID 134 (Y): H 8.096 8.096 7.705 0.391 RESID 135 (D): HA 4.375 4.375 4.275 0.100 RESID 135 (D): C 178.480 178.480 178.197 0.283 RESID 135 (D): CA 57.490 57.490 57.434 0.056 RESID 135 (D): CB 40.200 40.200 39.282 0.918 RESID 136 (E): N 119.614 119.614 120.370 -0.756 RESID 136 (E): HA 3.995 3.995 3.941 0.054 RESID 136 (E): C 179.910 179.910 178.586 1.324 RESID 136 (E): CA 59.450 59.450 58.616 0.834 RESID 136 (E): CB 30.680 30.680 28.895 1.785 RESID 136 (E): H 7.486 7.486 8.277 -0.791 RESID 137 (L): N 120.713 120.713 122.693 -1.980 RESID 137 (L): HA 3.458 3.458 3.828 -0.370 RESID 137 (L): C 177.670 177.670 178.199 -0.529 RESID 137 (L): CA 57.720 57.720 58.000 -0.280 RESID 137 (L): CB 41.520 41.520 41.316 0.203 RESID 137 (L): H 7.701 7.701 8.159 -0.458 RESID 138 (S): N 114.723 114.723 115.010 -0.287 RESID 138 (S): HA 4.017 4.017 3.987 0.030 RESID 138 (S): C 177.685 177.685 176.827 0.858 RESID 138 (S): CA 62.550 62.550 62.346 0.204 RESID 138 (S): H 8.792 8.792 8.003 0.789 RESID 139 (N): N 119.177 119.177 120.370 -1.193 RESID 139 (N): HA 4.378 4.378 4.470 -0.092 RESID 139 (N): C 177.141 177.141 177.293 -0.152 RESID 139 (N): CA 56.490 56.490 56.033 0.457 RESID 139 (N): CB 38.750 38.750 38.500 0.250 RESID 139 (N): H 7.670 7.670 7.673 -0.003 RESID 140 (A): N 122.872 122.872 123.199 -0.327 RESID 140 (A): HA 4.183 4.183 3.933 0.250 RESID 140 (A): C 181.080 181.080 179.954 1.126 RESID 140 (A): CA 55.290 55.290 54.971 0.319 RESID 140 (A): CB 18.420 18.420 17.732 0.688 RESID 140 (A): H 7.728 7.728 8.258 -0.530 RESID 141 (L): N 118.281 118.281 118.770 -0.489 RESID 141 (L): HA 4.135 4.135 4.113 0.022 RESID 141 (L): C 178.750 178.750 179.292 -0.542 RESID 141 (L): CA 57.920 57.920 57.801 0.119 RESID 141 (L): CB 41.670 41.670 41.399 0.271 RESID 141 (L): H 8.666 8.666 8.540 0.126 RESID 142 (S): N 113.847 113.847 115.134 -1.287 RESID 142 (S): HA 3.812 3.812 4.105 -0.293 RESID 142 (S): C 176.751 176.751 177.274 -0.523 RESID 142 (S): CA 61.100 61.100 62.167 -1.067 RESID 142 (S): CB 62.470 62.470 63.017 -0.547 RESID 142 (S): H 8.056 8.056 8.497 -0.441 RESID 143 (N): N 118.644 118.644 120.195 -1.551 RESID 143 (N): HA 4.575 4.575 4.779 -0.204 RESID 143 (N): C 177.294 177.294 177.834 -0.540 RESID 143 (N): CA 55.410 55.410 55.319 0.091 RESID 143 (N): CB 39.080 39.080 38.770 0.311 RESID 143 (N): H 7.667 7.667 8.121 -0.454 RESID 144 (M): N 118.846 118.846 118.863 -0.017 RESID 144 (M): HA 4.104 4.104 4.257 -0.153 RESID 144 (M): C 176.950 176.950 178.606 -1.656 RESID 144 (M): CA 58.520 58.520 59.412 -0.892 RESID 144 (M): CB 34.110 34.110 33.301 0.809 RESID 144 (M): H 7.990 7.990 8.526 -0.536 RESID 145 (F): N 117.300 117.300 118.712 -1.412 RESID 145 (F): HA 4.626 4.626 4.472 0.154 RESID 145 (F): CA 59.540 59.540 60.128 -0.588 RESID 145 (F): CB 39.550 39.550 38.525 1.025 RESID 145 (F): H 7.940 7.940 8.824 -0.884 RESID 147 (S): HA 4.307 4.307 4.245 0.062 RESID 147 (S): C 175.150 175.150 175.910 -0.760 RESID 147 (S): CA 60.140 60.140 60.277 -0.137 RESID 147 (S): CB 62.920 62.920 63.044 -0.124 RESID 148 (F): N 120.870 120.870 121.894 -1.024 RESID 148 (F): HA 4.614 4.614 4.241 0.373 RESID 148 (F): C 176.465 176.465 176.792 -0.327 RESID 148 (F): CA 58.970 58.970 60.362 -1.392 RESID 148 (F): CB 39.460 39.460 39.193 0.267 RESID 148 (F): H 7.904 7.904 7.436 0.468 RESID 149 (T): N 112.117 112.117 111.675 0.442 RESID 149 (T): HA 4.567 4.567 3.875 0.692 RESID 149 (T): CA 62.610 62.610 63.922 -1.312 RESID 149 (T): CB 69.690 69.690 69.222 0.468 RESID 149 (T): H 7.948 7.948 7.739 0.209 RESID 150 (M): N 120.760 120.760 121.297 -0.537 RESID 150 (M): C 176.360 176.360 175.355 1.005 RESID 150 (M): CA 56.440 56.440 54.550 1.890 RESID 150 (M): H 8.117 8.117 7.238 0.879 RESID 151 (G): C 173.990 173.990 172.827 1.163 RESID 151 (G): CA 45.410 45.410 44.751 0.659 RESID 152 (K): N 120.290 120.290 119.268 1.022 RESID 152 (K): HA 4.267 4.267 3.947 0.320 RESID 152 (K): C 176.328 176.328 175.867 0.461 RESID 152 (K): CA 56.170 56.170 57.199 -1.028 RESID 152 (K): CB 33.060 33.060 32.381 0.679 RESID 152 (K): H 8.022 8.022 8.168 -0.146 RESID 153 (H): N 120.620 120.620 117.858 2.762 RESID 153 (H): HA 4.457 4.457 4.684 -0.227 RESID 153 (H): C 176.610 176.610 174.227 2.383 RESID 153 (H): CA 55.940 55.940 55.385 0.555 RESID 153 (H): CB 32.920 32.920 30.501 2.419 RESID 153 (H): H 8.339 8.339 7.832 0.507 RESID 154 (G): N 109.040 109.040 110.379 -1.339 RESID 154 (G): C 174.030 174.030 173.815 0.215 RESID 154 (G): CA 45.500 45.500 45.277 0.223 RESID 154 (G): H 8.131 8.131 8.553 -0.422 RESID 155 (G): C 174.370 174.370 175.449 -1.079 RESID 155 (G): CA 45.438 45.438 45.746 -0.308 RESID 156 (E): N 120.753 120.753 117.700 3.053 RESID 156 (E): HA 4.263 4.263 3.914 0.349 RESID 156 (E): C 176.850 176.850 177.138 -0.288 RESID 156 (E): CA 57.000 57.000 57.945 -0.945 RESID 156 (E): CB 30.150 30.150 28.907 1.243 RESID 156 (E): H 8.435 8.435 8.643 -0.208 RESID 157 (E): N 121.287 121.287 118.741 2.546 RESID 157 (E): HA 4.195 4.195 4.052 0.143 RESID 157 (E): C 177.050 177.050 177.123 -0.073 RESID 157 (E): CA 57.260 57.260 56.951 0.309 RESID 157 (E): CB 29.960 29.960 29.199 0.761 RESID 157 (E): H 8.612 8.612 8.184 0.428 RESID 158 (G): N 109.340 109.340 103.759 5.581 RESID 158 (G): C 174.230 174.230 175.369 -1.139 RESID 158 (G): CA 45.410 45.410 44.963 0.447 RESID 158 (G): H 8.358 8.358 8.045 0.313 RESID 159 (M): N 119.686 119.686 120.519 -0.833 RESID 159 (M): HA 4.495 4.495 4.330 0.165 RESID 159 (M): C 176.290 176.290 176.819 -0.529 RESID 159 (M): CA 55.630 55.630 59.417 -3.787 RESID 159 (M): CB 32.930 32.930 32.396 0.534 RESID 159 (M): H 8.075 8.075 8.290 -0.215 RESID 160 (I): N 121.601 121.601 117.134 4.467 RESID 160 (I): HA 4.056 4.056 4.092 -0.036 RESID 160 (I): C 175.770 175.770 177.533 -1.763 RESID 160 (I): CA 61.500 61.500 62.419 -0.919 RESID 160 (I): CB 38.760 38.760 37.807 0.953 RESID 160 (I): H 8.103 8.103 7.641 0.462 RESID 161 (D): N 123.441 123.441 121.559 1.882 RESID 161 (D): HA 4.601 4.601 4.403 0.198 RESID 161 (D): C 176.330 176.330 178.882 -2.552 RESID 161 (D): CA 54.270 54.270 57.628 -3.358 RESID 161 (D): CB 41.020 41.020 40.418 0.602 RESID 161 (D): H 8.308 8.308 8.306 0.002 RESID 162 (F): N 120.739 120.739 120.301 0.438 RESID 162 (F): HA 4.477 4.477 4.561 -0.084 RESID 162 (F): C 176.250 176.250 176.355 -0.105 RESID 162 (F): CA 58.840 58.840 61.287 -2.447 RESID 162 (F): CB 39.180 39.180 39.625 -0.445 RESID 162 (F): H 8.120 8.120 8.628 -0.508 RESID 163 (M): N 119.679 119.679 114.311 5.368 RESID 163 (M): HA 4.318 4.318 4.222 0.096 RESID 163 (M): C 176.360 176.360 177.252 -0.892 RESID 163 (M): CA 56.250 56.250 57.074 -0.824 RESID 163 (M): CB 32.050 32.050 33.098 -1.048 RESID 163 (M): H 8.238 8.238 7.600 0.638 RESID 164 (N): N 118.520 118.520 118.584 -0.064 RESID 164 (N): HA 4.600 4.600 4.571 0.029 RESID 164 (N): C 175.490 175.490 176.582 -1.092 RESID 164 (N): CA 53.950 53.950 54.860 -0.910 RESID 164 (N): CB 38.830 38.830 39.160 -0.330 RESID 164 (N): H 8.106 8.106 8.831 -0.725 RESID 165 (E): N 120.721 120.721 118.812 1.909 RESID 165 (E): HA 4.171 4.171 4.123 0.048 RESID 165 (E): C 176.863 176.863 177.859 -0.996 RESID 165 (E): CA 57.540 57.540 58.897 -1.357 RESID 165 (E): CB 30.010 30.010 29.480 0.530 RESID 165 (E): H 8.363 8.363 7.668 0.695 RESID 166 (R): N 120.810 120.810 117.733 3.077 RESID 166 (R): HA 4.216 4.216 4.386 -0.170 RESID 166 (R): C 176.650 176.650 177.219 -0.569 RESID 166 (R): CA 56.920 56.920 55.738 1.182 RESID 166 (R): CB 30.240 30.240 29.937 0.303 RESID 166 (R): H 8.204 8.204 8.223 -0.019 RESID 167 (K): N 121.032 121.032 122.337 -1.305 RESID 167 (K): HA 4.247 4.247 4.020 0.227 RESID 167 (K): C 176.970 176.970 178.136 -1.166 RESID 167 (K): CA 56.910 56.910 60.319 -3.409 RESID 167 (K): CB 32.710 32.710 32.030 0.680 RESID 167 (K): H 8.165 8.165 7.201 0.964 RESID 168 (L): N 121.735 121.735 118.871 2.864 RESID 168 (L): HA 4.242 4.242 4.069 0.173 RESID 168 (L): C 177.810 177.810 179.331 -1.521 RESID 168 (L): CA 56.230 56.230 57.791 -1.561 RESID 168 (L): CB 41.920 41.920 41.872 0.048 RESID 168 (L): H 8.134 8.134 7.816 0.318 RESID 169 (M): N 118.827 118.827 116.516 2.311 RESID 169 (M): HA 4.370 4.370 4.145 0.225 RESID 169 (M): C 176.250 176.250 178.904 -2.654 RESID 169 (M): CA 56.220 56.220 57.343 -1.123 RESID 169 (M): CB 32.680 32.680 31.115 1.565 RESID 169 (M): H 8.166 8.166 8.028 0.138 RESID 170 (D): N 120.092 120.092 121.223 -1.131 RESID 170 (D): HA 4.560 4.560 4.458 0.102 RESID 170 (D): C 176.460 176.460 178.925 -2.465 RESID 170 (D): CA 55.080 55.080 57.358 -2.278 RESID 170 (D): CB 40.960 40.960 41.002 -0.042 RESID 170 (D): H 8.103 8.103 8.337 -0.234 RESID 171 (L): N 121.430 121.430 120.628 0.802 RESID 171 (L): HA 4.276 4.276 4.088 0.188 RESID 171 (L): C 177.690 177.690 179.038 -1.348 RESID 171 (L): CA 55.750 55.750 58.309 -2.559 RESID 171 (L): CB 42.300 42.300 42.511 -0.211 RESID 171 (L): H 7.978 7.978 7.827 0.151 RESID 172 (V): N 119.177 119.177 115.495 3.682 RESID 172 (V): HA 3.951 3.951 3.743 0.208 RESID 172 (V): C 176.170 176.170 178.312 -2.142 RESID 172 (V): CA 63.200 63.200 65.979 -2.779 RESID 172 (V): CB 32.450 32.450 31.245 1.205 RESID 172 (V): H 7.961 7.961 8.060 -0.099 RESID 173 (N): N 120.385 120.385 117.611 2.774 RESID 173 (N): HA 4.636 4.636 4.523 0.113 RESID 173 (N): C 175.410 175.410 176.256 -0.846 RESID 173 (N): CA 53.490 53.490 55.469 -1.979 RESID 173 (N): CB 38.900 38.900 38.853 0.047 RESID 173 (N): H 8.314 8.314 8.353 -0.039 RESID 174 (S): N 115.710 115.710 115.949 -0.239 RESID 174 (S): HA 4.325 4.325 4.667 -0.342 RESID 174 (S): C 174.030 174.030 174.428 -0.398 RESID 174 (S): CA 58.800 58.800 56.430 2.370 RESID 174 (S): CB 63.730 63.730 62.549 1.181 RESID 174 (S): H 8.095 8.095 8.529 -0.434 RESID 175 (W): N 122.048 122.048 124.385 -2.337 RESID 175 (W): HA 4.790 4.790 4.673 0.117 RESID 175 (W): C 175.660 175.660 175.918 -0.258 RESID 175 (W): CA 57.240 57.240 58.770 -1.530 RESID 175 (W): CB 29.440 29.440 29.064 0.376 RESID 175 (W): H 7.990 7.990 7.711 0.279 RESID 176 (D): N 122.594 122.594 119.022 3.572 RESID 176 (D): HA 4.620 4.620 4.459 0.161 RESID 176 (D): C 175.110 175.110 175.804 -0.694 RESID 176 (D): CA 54.080 54.080 54.982 -0.902 RESID 176 (D): CB 40.600 40.600 41.213 -0.613 RESID 176 (D): H 8.115 8.115 7.974 0.141 RESID 177 (Y): N 117.300 117.300 118.783 -1.483 RESID 177 (Y): HA 4.815 4.815 4.456 0.359 RESID 177 (Y): C 174.950 174.950 174.599 0.351 RESID 177 (Y): CA 57.240 57.240 58.208 -0.968 RESID 177 (Y): CB 41.000 41.000 39.712 1.288 RESID 177 (Y): H 7.045 7.045 7.870 -0.825 RESID 178 (V): N 120.189 120.189 117.960 2.229 RESID 178 (V): HA 4.660 4.660 4.438 0.222 RESID 178 (V): C 174.880 174.880 173.663 1.217 RESID 178 (V): CA 58.720 58.720 57.770 0.950 RESID 178 (V): CB 35.020 35.020 33.091 1.929 RESID 178 (V): H 9.283 9.283 7.917 1.366 RESID 179 (P): HA 5.216 5.216 4.474 0.742 RESID 179 (P): C 175.260 175.260 175.908 -0.648 RESID 179 (P): CA 62.400 62.400 63.636 -1.236 RESID 179 (P): CB 31.300 31.300 31.917 -0.617 RESID 180 (S): N 121.727 121.727 115.352 6.375 RESID 180 (S): HA 5.673 5.673 5.312 0.361 RESID 180 (S): C 172.380 172.380 172.845 -0.465 RESID 180 (S): CA 57.200 57.200 57.477 -0.277 RESID 180 (S): CB 67.500 67.500 66.613 0.887 RESID 180 (S): H 9.473 9.473 8.520 0.953 RESID 181 (Y): N 120.791 120.791 120.469 0.322 RESID 181 (Y): HA 5.823 5.823 5.223 0.600 RESID 181 (Y): C 170.720 170.720 172.969 -2.249 RESID 181 (Y): CA 55.720 55.720 56.280 -0.560 RESID 181 (Y): CB 42.660 42.660 41.738 0.922 RESID 181 (Y): H 10.038 10.038 9.540 0.498 RESID 182 (E): N 123.435 123.435 121.285 2.150 RESID 182 (E): HA 3.771 3.771 4.458 -0.687 RESID 182 (E): C 176.220 176.220 175.783 0.437 RESID 182 (E): CA 52.820 52.820 53.424 -0.604 RESID 182 (E): CB 31.480 31.480 32.449 -0.969 RESID 182 (E): H 7.688 7.688 8.725 -1.037 RESID 183 (N): N 125.467 125.467 123.995 1.472 RESID 183 (N): HA 5.245 5.245 4.790 0.455 RESID 183 (N): C 177.730 177.730 176.125 1.605 RESID 183 (N): CA 50.570 50.570 51.996 -1.426 RESID 183 (N): CB 39.530 39.530 40.321 -0.791 RESID 183 (N): H 8.344 8.344 7.798 0.546 RESID 184 (K): N 117.274 117.274 116.680 0.594 RESID 184 (K): HA 3.884 3.884 3.893 -0.009 RESID 184 (K): C 176.600 176.600 176.673 -0.073 RESID 184 (K): CA 58.990 58.990 58.963 0.027 RESID 184 (K): CB 32.080 32.080 31.694 0.386 RESID 184 (K): H 8.111 8.111 8.502 -0.391 RESID 185 (D): N 117.703 117.703 117.825 -0.122 RESID 185 (D): HA 4.665 4.665 4.376 0.289 RESID 185 (D): C 176.030 176.030 176.922 -0.892 RESID 185 (D): CA 54.650 54.650 54.569 0.081 RESID 185 (D): CB 41.540 41.540 40.968 0.572 RESID 185 (D): H 7.415 7.415 7.642 -0.227 RESID 186 (G): N 107.505 107.505 107.324 0.181 RESID 186 (G): C 173.700 173.700 173.273 0.427 RESID 186 (G): CA 45.170 45.170 44.542 0.628 RESID 186 (G): H 8.061 8.061 8.647 -0.586 RESID 187 (N): N 118.100 118.100 117.767 0.333 RESID 187 (N): HA 4.937 4.937 4.579 0.358 RESID 187 (N): C 173.730 173.730 174.572 -0.842 RESID 187 (N): CA 52.180 52.180 51.907 0.273 RESID 187 (N): CB 40.390 40.390 39.955 0.435 RESID 187 (N): H 7.548 7.548 8.773 -1.225 RESID 188 (W): N 121.730 121.730 121.236 0.494 RESID 188 (W): HA 5.152 5.152 4.795 0.357 RESID 188 (W): C 176.260 176.260 176.283 -0.023 RESID 188 (W): CA 56.840 56.840 56.748 0.092 RESID 188 (W): CB 29.820 29.820 30.866 -1.046 RESID 188 (W): H 8.536 8.536 8.145 0.391 RESID 189 (M): N 122.532 122.532 121.943 0.589 RESID 189 (M): HA 4.760 4.760 4.878 -0.118 RESID 189 (M): C 175.420 175.420 174.962 0.458 RESID 189 (M): CA 53.290 53.290 53.555 -0.265 RESID 189 (M): CB 35.040 35.040 36.843 -1.803 RESID 189 (M): H 9.013 9.013 9.261 -0.248 RESID 190 (L): N 121.676 121.676 124.246 -2.570 RESID 190 (L): HA 4.631 4.631 4.649 -0.018 RESID 190 (L): C 177.510 177.510 177.255 0.255 RESID 190 (L): CA 55.210 55.210 55.334 -0.124 RESID 190 (L): CB 41.670 41.670 42.003 -0.333 RESID 190 (L): H 8.566 8.566 8.911 -0.345 RESID 191 (V): N 121.066 121.066 125.003 -3.937 RESID 191 (V): HA 3.686 3.686 3.770 -0.084 RESID 191 (V): C 176.318 176.318 176.976 -0.658 RESID 191 (V): CA 64.830 64.830 64.982 -0.152 RESID 191 (V): CB 32.090 32.090 32.133 -0.043 RESID 191 (V): H 7.817 7.817 8.243 -0.426 RESID 192 (G): N 114.920 114.920 115.997 -1.077 RESID 192 (G): C 174.350 174.350 174.673 -0.323 RESID 192 (G): CA 43.470 43.470 45.311 -1.841 RESID 192 (G): H 8.748 8.748 8.759 -0.011 RESID 193 (D): N 121.601 121.601 121.933 -0.332 RESID 193 (D): HA 4.329 4.329 4.536 -0.207 RESID 193 (D): C 175.690 175.690 176.759 -1.069 RESID 193 (D): CA 56.310 56.310 56.048 0.262 RESID 193 (D): CB 40.610 40.610 41.734 -1.124 RESID 193 (D): H 8.367 8.367 8.443 -0.076 RESID 194 (V): N 112.065 112.065 116.740 -4.675 RESID 194 (V): HA 5.003 5.003 4.657 0.346 RESID 194 (V): C 174.080 174.080 173.984 0.096 RESID 194 (V): CA 58.350 58.350 58.622 -0.272 RESID 194 (V): CB 32.930 32.930 32.513 0.417 RESID 194 (V): H 7.377 7.377 7.712 -0.335 RESID 195 (P): HA 4.711 4.711 4.469 0.242 RESID 195 (P): C 176.920 176.920 177.561 -0.641 RESID 195 (P): CA 63.660 63.660 62.909 0.751 RESID 195 (P): CB 33.210 33.210 32.652 0.558 RESID 196 (W): N 124.195 124.195 126.279 -2.084 RESID 196 (W): HA 4.199 4.199 4.501 -0.302 RESID 196 (W): C 172.670 172.670 175.723 -3.053 RESID 196 (W): CA 61.970 61.970 62.107 -0.137 RESID 196 (W): CB 26.790 26.790 27.411 -0.621 RESID 196 (W): H 9.414 9.414 9.088 0.326 RESID 197 (P): HA 4.011 4.011 3.981 0.030 RESID 197 (P): C 179.220 179.220 178.384 0.836 RESID 197 (P): CA 66.040 66.040 66.015 0.025 RESID 197 (P): CB 30.620 30.620 31.234 -0.614 RESID 198 (M): N 114.813 114.813 115.443 -0.630 RESID 198 (M): HA 4.240 4.240 4.208 0.032 RESID 198 (M): C 178.600 178.600 178.184 0.416 RESID 198 (M): CA 57.610 57.610 56.787 0.823 RESID 198 (M): CB 32.580 32.580 31.604 0.976 RESID 198 (M): H 6.956 6.956 7.574 -0.618 RESID 199 (F): N 124.744 124.744 122.523 2.221 RESID 199 (F): HA 3.752 3.752 4.066 -0.314 RESID 199 (F): C 176.220 176.220 177.979 -1.759 RESID 199 (F): CA 60.440 60.440 61.763 -1.323 RESID 199 (F): CB 39.420 39.420 38.915 0.505 RESID 199 (F): H 7.852 7.852 8.173 -0.321 RESID 200 (V): N 117.581 117.581 116.907 0.674 RESID 200 (V): HA 2.725 2.725 3.294 -0.569 RESID 200 (V): C 176.940 176.940 175.909 1.031 RESID 200 (V): CA 66.010 66.010 64.814 1.196 RESID 200 (V): CB 31.020 31.020 31.448 -0.428 RESID 200 (V): H 7.538 7.538 7.906 -0.368 RESID 201 (D): N 114.814 114.814 117.890 -3.076 RESID 201 (D): HA 4.419 4.419 4.585 -0.166 RESID 201 (D): C 177.150 177.150 177.302 -0.152 RESID 201 (D): CA 56.140 56.140 55.676 0.464 RESID 201 (D): CB 42.100 42.100 41.425 0.674 RESID 201 (D): H 6.829 6.829 7.343 -0.514 RESID 202 (T): N 107.956 107.956 111.790 -3.834 RESID 202 (T): HA 4.409 4.409 4.447 -0.038 RESID 202 (T): C 173.950 173.950 175.165 -1.215 RESID 202 (T): CA 61.910 61.910 61.264 0.646 RESID 202 (T): CB 71.870 71.870 69.090 2.780 RESID 202 (T): H 7.317 7.317 8.118 -0.801 RESID 203 (C): N 122.140 122.140 121.638 0.502 RESID 203 (C): HA 4.061 4.061 3.872 0.189 RESID 203 (C): C 174.570 174.570 174.218 0.352 RESID 203 (C): CA 60.400 60.400 59.331 1.069 RESID 203 (C): CB 26.460 26.460 26.396 0.064 RESID 203 (C): H 7.741 7.741 8.026 -0.285 RESID 204 (K): N 127.007 127.007 123.231 3.776 RESID 204 (K): HA 4.529 4.529 4.366 0.163 RESID 204 (K): C 174.500 174.500 176.269 -1.769 RESID 204 (K): CA 56.450 56.450 57.385 -0.935 RESID 204 (K): CB 34.080 34.080 34.271 -0.191 RESID 204 (K): H 9.397 9.397 8.569 0.828 RESID 205 (R): N 116.293 116.293 117.984 -1.691 RESID 205 (R): HA 4.742 4.742 4.641 0.101 RESID 205 (R): C 173.430 173.430 173.614 -0.184 RESID 205 (R): CA 56.330 56.330 55.239 1.091 RESID 205 (R): CB 33.650 33.650 33.285 0.365 RESID 205 (R): H 7.618 7.618 7.425 0.193 RESID 206 (L): N 121.938 121.938 125.493 -3.555 RESID 206 (L): HA 5.587 5.587 5.047 0.540 RESID 206 (L): C 175.560 175.560 174.326 1.234 RESID 206 (L): CA 54.590 54.590 54.331 0.259 RESID 206 (L): CB 48.280 48.280 46.524 1.756 RESID 206 (L): H 8.970 8.970 8.856 0.114 RESID 207 (R): N 123.937 123.937 122.190 1.747 RESID 207 (R): HA 5.171 5.171 5.075 0.096 RESID 207 (R): C 174.620 174.620 174.002 0.618 RESID 207 (R): CA 54.770 54.770 54.684 0.085 RESID 207 (R): CB 35.230 35.230 33.374 1.856 RESID 207 (R): H 9.493 9.493 8.923 0.570 RESID 208 (L): N 128.458 128.458 124.076 4.382 RESID 208 (L): HA 4.717 4.717 4.616 0.101 RESID 208 (L): C 174.230 174.230 175.669 -1.439 RESID 208 (L): CA 54.370 54.370 53.919 0.451 RESID 208 (L): CB 41.210 41.210 43.342 -2.132 RESID 208 (L): H 9.097 9.097 8.162 0.935 RESID 209 (M): N 123.141 123.141 123.118 0.023 RESID 209 (M): HA 4.632 4.632 4.467 0.165 RESID 209 (M): C 175.320 175.320 175.693 -0.373 RESID 209 (M): CA 54.090 54.090 55.826 -1.736 RESID 209 (M): CB 35.800 35.800 32.446 3.354 RESID 209 (M): H 8.396 8.396 8.507 -0.111 RESID 210 (K): N 123.892 123.892 123.895 -0.003 RESID 210 (K): HA 3.922 3.922 4.630 -0.708 RESID 210 (K): C 177.680 177.680 177.030 0.650 RESID 210 (K): CA 56.710 56.710 55.194 1.516 RESID 210 (K): CB 32.750 32.750 35.297 -2.547 RESID 210 (K): H 9.029 9.029 8.453 0.576 RESID 211 (G): N 112.179 112.179 113.477 -1.298 RESID 211 (G): C 174.650 174.650 175.328 -0.678 RESID 211 (G): CA 46.450 46.450 46.609 -0.159 RESID 211 (G): H 8.277 8.277 8.705 -0.428 RESID 212 (S): N 114.048 114.048 117.518 -3.470 RESID 212 (S): HA 4.259 4.259 4.309 -0.050 RESID 212 (S): C 174.810 174.810 176.151 -1.341 RESID 212 (S): CA 58.990 58.990 60.752 -1.762 RESID 212 (S): CB 63.390 63.390 62.633 0.757 RESID 212 (S): H 8.160 8.160 8.170 -0.010 RESID 213 (D): N 121.457 121.457 122.034 -0.577 RESID 213 (D): HA 4.593 4.593 4.340 0.254 RESID 213 (D): C 176.150 176.150 176.651 -0.501 RESID 213 (D): CA 54.750 54.750 56.503 -1.753 RESID 213 (D): CB 41.230 41.230 39.437 1.793 RESID 213 (D): H 7.979 7.979 7.930 0.049 RESID 214 (A): N 123.338 123.338 120.925 2.413 RESID 214 (A): HA 4.261 4.261 4.287 -0.026 RESID 214 (A): C 177.420 177.420 178.158 -0.738 RESID 214 (A): CA 52.630 52.630 53.976 -1.346 RESID 214 (A): CB 19.210 19.210 19.427 -0.217 RESID 214 (A): H 7.904 7.904 7.657 0.247 RESID 215 (I): N 118.593 118.593 116.842 1.751 RESID 215 (I): HA 4.057 4.057 4.155 -0.098 RESID 215 (I): C 176.550 176.550 177.640 -1.090 RESID 215 (I): CA 61.650 61.650 62.250 -0.600 RESID 215 (I): CB 38.510 38.510 38.406 0.104 RESID 215 (I): H 7.709 7.709 7.581 0.128 RESID 216 (G): N 112.445 112.445 107.526 4.919 RESID 216 (G): C 173.280 173.280 174.469 -1.189 RESID 216 (G): CA 45.330 45.330 46.332 -1.002 RESID 216 (G): H 8.297 8.297 8.117 0.180 N HA C CA CB H RESID 108 (E): 4.637 0.220 0.823 -0.638 1.227 0.103 RESID 109 (A): 6.613 -0.093 1.486 -0.674 -0.332 0.098 RESID 110 (A): 1.682 -0.136 2.260 0.576 -0.530 0.353 RESID 111 (A): 0.625 0.148 1.565 0.146 -2.464 0.870 RESID 112 (F): -1.794 -0.023 2.931 1.108 -1.526 -0.408 RESID 113 (V): -3.071 -0.400 -0.720 -0.348 0.692 0.216 RESID 114 (K): -3.960 0.173 -0.236 0.394 0.485 0.290 RESID 115 (V): 3.254 -0.192 -0.902 0.896 1.710 0.821 RESID 116 (S): -1.502 -0.190 -1.206 -0.230 0.864 0.091 RESID 117 (M): -3.181 -0.306 0.491 -0.691 0.033 0.667 RESID 118 (D): 1.686 -0.326 -1.004 0.607 -1.330 0.504 RESID 119 (G): ----- ----- -0.675 0.157 ----- ----- RESID 120 (A): -3.866 0.091 1.925 -1.700 0.623 0.147 RESID 121 (P): ----- 0.085 ----- -0.840 2.259 ----- RESID 122 (Y): ----- 0.273 0.894 -2.017 -2.148 ----- RESID 123 (L): -3.188 0.199 ----- -0.094 -0.182 0.937 RESID 124 (R): -4.233 ----- 0.717 -1.457 -1.034 0.367 RESID 125 (K): -5.672 0.091 -1.353 -0.185 1.582 -0.018 RESID 126 (I): 1.976 -0.016 -1.084 0.553 0.394 0.325 RESID 127 (D): 2.574 -0.436 1.105 -1.563 -1.857 -0.252 RESID 128 (L): -0.335 -0.230 0.207 0.910 0.317 0.067 RESID 129 (R): -4.210 0.331 0.639 -1.236 -0.354 -0.181 RESID 130 (M): -1.493 0.090 -1.311 -1.335 -0.174 0.080 RESID 131 (Y): 1.782 0.169 -0.633 -0.301 3.583 0.147 RESID 132 (K): -6.796 -0.218 -1.052 -2.796 0.644 -0.183 RESID 133 (S): -2.719 -0.607 -1.031 0.613 1.536 -1.130 RESID 134 (Y): -5.314 0.930 1.736 2.753 0.993 0.391 RESID 135 (D): ----- 0.100 0.283 0.056 0.918 ----- RESID 136 (E): -0.756 0.054 1.324 0.834 1.785 -0.791 RESID 137 (L): -1.980 -0.370 -0.529 -0.280 0.203 -0.458 RESID 138 (S): -0.287 0.030 0.858 0.204 ----- 0.789 RESID 139 (N): -1.193 -0.092 -0.152 0.457 0.250 -0.003 RESID 140 (A): -0.327 0.250 1.126 0.319 0.688 -0.530 RESID 141 (L): -0.489 0.022 -0.542 0.119 0.271 0.126 RESID 142 (S): -1.287 -0.293 -0.523 -1.067 -0.547 -0.441 RESID 143 (N): -1.551 -0.204 -0.540 0.091 0.311 -0.454 RESID 144 (M): -0.017 -0.153 -1.656 -0.892 0.809 -0.536 RESID 145 (F): -1.412 0.154 ----- -0.588 1.025 -0.884 RESID 147 (S): ----- 0.062 -0.760 -0.137 -0.124 ----- RESID 148 (F): -1.024 0.373 -0.327 -1.392 0.267 0.468 RESID 149 (T): 0.442 0.692 ----- -1.312 0.468 0.209 RESID 150 (M): -0.537 ----- 1.005 1.890 ----- 0.879 RESID 151 (G): ----- ----- 1.163 0.659 ----- ----- RESID 152 (K): 1.022 0.320 0.461 -1.028 0.679 -0.146 RESID 153 (H): 2.762 -0.227 2.383 0.555 2.419 0.507 RESID 154 (G): -1.339 ----- 0.215 0.223 ----- -0.422 RESID 155 (G): ----- ----- -1.079 -0.308 ----- ----- RESID 156 (E): 3.053 0.349 -0.288 -0.945 1.243 -0.208 RESID 157 (E): 2.546 0.143 -0.073 0.309 0.761 0.428 RESID 158 (G): 5.581 ----- -1.139 0.447 ----- 0.313 RESID 159 (M): -0.833 0.165 -0.529 -3.787 0.534 -0.215 RESID 160 (I): 4.467 -0.036 -1.763 -0.919 0.953 0.462 RESID 161 (D): 1.882 0.198 -2.552 -3.358 0.602 0.002 RESID 162 (F): 0.438 -0.084 -0.105 -2.447 -0.445 -0.508 RESID 163 (M): 5.368 0.096 -0.892 -0.824 -1.048 0.638 RESID 164 (N): -0.064 0.029 -1.092 -0.910 -0.330 -0.725 RESID 165 (E): 1.909 0.048 -0.996 -1.357 0.530 0.695 RESID 166 (R): 3.077 -0.170 -0.569 1.182 0.303 -0.019 RESID 167 (K): -1.305 0.227 -1.166 -3.409 0.680 0.964 RESID 168 (L): 2.864 0.173 -1.521 -1.561 0.048 0.318 RESID 169 (M): 2.311 0.225 -2.654 -1.123 1.565 0.138 RESID 170 (D): -1.131 0.102 -2.465 -2.278 -0.042 -0.234 RESID 171 (L): 0.802 0.188 -1.348 -2.559 -0.211 0.151 RESID 172 (V): 3.682 0.208 -2.142 -2.779 1.205 -0.099 RESID 173 (N): 2.774 0.113 -0.846 -1.979 0.047 -0.039 RESID 174 (S): -0.239 -0.342 -0.398 2.370 1.181 -0.434 RESID 175 (W): -2.337 0.117 -0.258 -1.530 0.376 0.279 RESID 176 (D): 3.572 0.161 -0.694 -0.902 -0.613 0.141 RESID 177 (Y): -1.483 0.359 0.351 -0.968 1.288 -0.825 RESID 178 (V): 2.229 0.222 1.217 0.950 1.929 1.366 RESID 179 (P): ----- 0.742 -0.648 -1.236 -0.617 ----- RESID 180 (S): 6.375 0.361 -0.465 -0.277 0.887 0.953 RESID 181 (Y): 0.322 0.600 -2.249 -0.560 0.922 0.498 RESID 182 (E): 2.150 -0.687 0.437 -0.604 -0.969 -1.037 RESID 183 (N): 1.472 0.455 1.605 -1.426 -0.791 0.546 RESID 184 (K): 0.594 -0.009 -0.073 0.027 0.386 -0.391 RESID 185 (D): -0.122 0.289 -0.892 0.081 0.572 -0.227 RESID 186 (G): 0.181 ----- 0.427 0.628 ----- -0.586 RESID 187 (N): 0.333 0.358 -0.842 0.273 0.435 -1.225 RESID 188 (W): 0.494 0.357 -0.023 0.092 -1.046 0.391 RESID 189 (M): 0.589 -0.118 0.458 -0.265 -1.803 -0.248 RESID 190 (L): -2.570 -0.018 0.255 -0.124 -0.333 -0.345 RESID 191 (V): -3.937 -0.084 -0.658 -0.152 -0.043 -0.426 RESID 192 (G): -1.077 ----- -0.323 -1.841 ----- -0.011 RESID 193 (D): -0.332 -0.207 -1.069 0.262 -1.124 -0.076 RESID 194 (V): -4.675 0.346 0.096 -0.272 0.417 -0.335 RESID 195 (P): ----- 0.242 -0.641 0.751 0.558 ----- RESID 196 (W): -2.084 -0.302 -3.053 -0.137 -0.621 0.326 RESID 197 (P): ----- 0.030 0.836 0.025 -0.614 ----- RESID 198 (M): -0.630 0.032 0.416 0.823 0.976 -0.618 RESID 199 (F): 2.221 -0.314 -1.759 -1.323 0.505 -0.321 RESID 200 (V): 0.674 -0.569 1.031 1.196 -0.428 -0.368 RESID 201 (D): -3.076 -0.166 -0.152 0.464 0.674 -0.514 RESID 202 (T): -3.834 -0.038 -1.215 0.646 2.780 -0.801 RESID 203 (C): 0.502 0.189 0.352 1.069 0.064 -0.285 RESID 204 (K): 3.776 0.163 -1.769 -0.935 -0.191 0.828 RESID 205 (R): -1.691 0.101 -0.184 1.091 0.365 0.193 RESID 206 (L): -3.555 0.540 1.234 0.259 1.756 0.114 RESID 207 (R): 1.747 0.096 0.618 0.085 1.856 0.570 RESID 208 (L): 4.382 0.101 -1.439 0.451 -2.132 0.935 RESID 209 (M): 0.023 0.165 -0.373 -1.736 3.354 -0.111 RESID 210 (K): -0.003 -0.708 0.650 1.516 -2.547 0.576 RESID 211 (G): -1.298 ----- -0.678 -0.159 ----- -0.428 RESID 212 (S): -3.470 -0.050 -1.341 -1.762 0.757 -0.010 RESID 213 (D): -0.577 0.254 -0.501 -1.753 1.793 0.049 RESID 214 (A): 2.413 -0.026 -0.738 -1.346 -0.217 0.247 RESID 215 (I): 1.751 -0.098 -1.090 -0.600 0.104 0.128 RESID 216 (G): 4.919 ----- -1.189 -1.002 ----- 0.180 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 98 Average Difference: -0.068 +/- 2.766 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 111 Average Difference: -0.067 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 105 Average Difference: 0.268 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 109 Average Difference: 0.415 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 98 Average Difference: -0.312 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 98 Average Difference: -0.034 +/- 0.514 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.236 0.158 RESID 107 (P): C 177.240 177.240 177.036 0.204 RESID 107 (P): CA 63.440 63.440 63.127 0.313 RESID 107 (P): CB 32.080 32.080 31.736 0.344 RESID 108 (E): N 120.900 120.900 116.156 4.744 RESID 108 (E): HA 4.224 4.224 3.918 0.306 RESID 108 (E): C 176.160 176.160 175.208 0.952 RESID 108 (E): CA 56.640 56.640 56.714 -0.074 RESID 108 (E): CB 29.820 29.820 28.463 1.357 RESID 108 (E): H 8.619 8.619 8.558 0.061 RESID 109 (A): N 124.933 124.933 117.652 7.281 RESID 109 (A): HA 4.235 4.235 4.179 0.056 RESID 109 (A): C 177.000 177.000 175.627 1.373 RESID 109 (A): CA 52.330 52.330 52.292 0.038 RESID 109 (A): CB 19.410 19.410 19.799 -0.389 RESID 109 (A): H 8.177 8.177 7.682 0.495 RESID 110 (A): N 122.832 122.832 121.038 1.794 RESID 110 (A): HA 4.143 4.143 4.269 -0.126 RESID 110 (A): C 176.930 176.930 174.681 2.249 RESID 110 (A): CA 52.450 52.450 51.972 0.478 RESID 110 (A): CB 19.860 19.860 20.358 -0.497 RESID 110 (A): H 8.022 8.022 7.649 0.373 RESID 111 (A): N 126.532 126.532 125.935 0.597 RESID 111 (A): HA 4.499 4.499 4.312 0.187 RESID 111 (A): C 176.030 176.030 174.459 1.571 RESID 111 (A): CA 51.310 51.310 51.129 0.181 RESID 111 (A): CB 19.380 19.380 21.960 -2.580 RESID 111 (A): H 8.447 8.447 7.454 0.993 RESID 112 (F): N 117.718 117.718 119.398 -1.680 RESID 112 (F): HA 5.243 5.243 5.305 -0.062 RESID 112 (F): C 177.190 177.190 173.835 3.355 RESID 112 (F): CA 57.880 57.880 57.179 0.701 RESID 112 (F): CB 40.400 40.400 42.319 -1.919 RESID 112 (F): H 7.892 7.892 8.616 -0.724 RESID 113 (V): N 118.379 118.379 121.507 -3.128 RESID 113 (V): HA 4.572 4.572 4.895 -0.323 RESID 113 (V): C 174.840 174.840 175.338 -0.498 RESID 113 (V): CA 60.090 60.090 60.621 -0.531 RESID 113 (V): CB 35.480 35.480 35.265 0.215 RESID 113 (V): H 9.181 9.181 8.881 0.300 RESID 114 (K): N 122.749 122.749 126.090 -3.341 RESID 114 (K): HA 4.932 4.932 5.085 -0.153 RESID 114 (K): C 175.590 175.590 176.060 -0.470 RESID 114 (K): CA 56.230 56.230 56.086 0.144 RESID 114 (K): CB 34.390 34.390 33.973 0.417 RESID 114 (K): H 8.579 8.579 8.056 0.523 RESID 115 (V): N 121.189 121.189 114.528 6.661 RESID 115 (V): HA 5.091 5.091 5.193 -0.102 RESID 115 (V): C 174.010 174.010 174.584 -0.574 RESID 115 (V): CA 60.360 60.360 60.670 -0.310 RESID 115 (V): CB 34.430 34.430 34.506 -0.076 RESID 115 (V): H 9.029 9.029 8.136 0.893 RESID 116 (S): N 120.227 120.227 120.827 -0.600 RESID 116 (S): HA 5.058 5.058 5.315 -0.257 RESID 116 (S): C 171.710 171.710 172.876 -1.166 RESID 116 (S): CA 56.050 56.050 55.985 0.065 RESID 116 (S): CB 66.730 66.730 66.031 0.699 RESID 116 (S): H 8.278 8.278 8.148 0.130 RESID 117 (M): N 122.634 122.634 124.576 -1.942 RESID 117 (M): HA 4.620 4.620 4.996 -0.376 RESID 117 (M): C 174.980 174.980 174.787 0.193 RESID 117 (M): CA 53.960 53.960 53.727 0.233 RESID 117 (M): CB 35.600 35.600 35.048 0.552 RESID 117 (M): H 9.327 9.327 8.744 0.583 RESID 118 (D): N 128.529 128.529 127.258 1.271 RESID 118 (D): HA 4.260 4.260 4.565 -0.305 RESID 118 (D): C 176.280 176.280 177.486 -1.206 RESID 118 (D): CA 56.300 56.300 56.045 0.255 RESID 118 (D): CB 40.030 40.030 41.600 -1.570 RESID 118 (D): H 8.371 8.371 8.047 0.324 RESID 119 (G): C 173.272 173.272 173.679 -0.407 RESID 119 (G): CA 45.300 45.300 45.169 0.131 RESID 120 (A): N 123.553 123.553 126.931 -3.378 RESID 120 (A): HA 4.665 4.665 4.567 0.098 RESID 120 (A): C 177.420 177.420 175.315 2.105 RESID 120 (A): CA 49.070 49.070 50.713 -1.643 RESID 120 (A): CB 19.880 19.880 19.049 0.831 RESID 120 (A): H 8.100 8.100 7.940 0.160 RESID 121 (P): HA 4.580 4.580 4.508 0.072 RESID 121 (P): CA 62.530 62.530 63.291 -0.762 RESID 121 (P): CB 34.650 34.650 32.374 2.276 RESID 122 (Y): HA 4.782 4.782 4.692 0.090 RESID 122 (Y): C 174.700 174.700 174.490 0.210 RESID 122 (Y): CA 56.140 56.140 58.054 -1.914 RESID 122 (Y): CB 39.520 39.520 41.787 -2.267 RESID 123 (L): N 123.240 123.240 126.657 -3.417 RESID 123 (L): HA 5.075 5.075 4.986 0.089 RESID 123 (L): CA 54.530 54.530 54.557 -0.027 RESID 123 (L): CB 44.650 44.650 44.864 -0.214 RESID 123 (L): H 8.654 8.654 7.992 0.662 RESID 124 (R): N 120.697 120.697 125.056 -4.359 RESID 124 (R): C 174.580 174.580 173.617 0.963 RESID 124 (R): CA 53.480 53.480 54.778 -1.298 RESID 124 (R): CB 33.770 33.770 34.831 -1.061 RESID 124 (R): H 8.628 8.628 8.261 0.367 RESID 125 (K): N 120.083 120.083 123.234 -3.151 RESID 125 (K): HA 5.386 5.386 5.391 -0.005 RESID 125 (K): C 175.079 175.079 176.192 -1.113 RESID 125 (K): CA 55.480 55.480 54.956 0.524 RESID 125 (K): CB 35.570 35.570 34.594 0.976 RESID 125 (K): H 8.444 8.444 8.374 0.070 RESID 126 (I): N 119.701 119.701 117.765 1.936 RESID 126 (I): HA 4.762 4.762 4.833 -0.071 RESID 126 (I): C 172.190 172.190 173.861 -1.671 RESID 126 (I): CA 59.740 59.740 59.185 0.555 RESID 126 (I): CB 42.850 42.850 42.948 -0.098 RESID 126 (I): H 9.072 9.072 8.712 0.360 RESID 127 (D): N 124.216 124.216 122.431 1.785 RESID 127 (D): HA 4.691 4.691 5.042 -0.351 RESID 127 (D): C 177.490 177.490 176.105 1.385 RESID 127 (D): CA 51.650 51.650 53.029 -1.379 RESID 127 (D): CB 40.650 40.650 42.125 -1.475 RESID 127 (D): H 8.536 8.536 8.713 -0.177 RESID 128 (L): N 123.495 123.495 123.830 -0.335 RESID 128 (L): HA 4.251 4.251 4.491 -0.240 RESID 128 (L): C 178.320 178.320 178.132 0.188 RESID 128 (L): CA 57.640 57.640 56.700 0.939 RESID 128 (L): CB 42.650 42.650 42.431 0.220 RESID 128 (L): H 8.824 8.824 8.736 0.088 RESID 129 (R): N 113.196 113.196 118.449 -5.253 RESID 129 (R): HA 4.244 4.244 4.058 0.186 RESID 129 (R): C 177.870 177.870 177.595 0.275 RESID 129 (R): CA 57.520 57.520 58.430 -0.910 RESID 129 (R): CB 29.070 29.070 29.280 -0.210 RESID 129 (R): H 8.187 8.187 8.377 -0.190 RESID 130 (M): N 115.476 115.476 116.733 -1.257 RESID 130 (M): HA 4.076 4.076 3.983 0.093 RESID 130 (M): C 174.890 174.890 176.201 -1.311 RESID 130 (M): CA 55.880 55.880 56.987 -1.107 RESID 130 (M): CB 31.830 31.830 31.909 -0.079 RESID 130 (M): H 7.441 7.441 7.376 0.065 RESID 131 (Y): N 118.377 118.377 117.050 1.327 RESID 131 (Y): HA 4.818 4.818 4.688 0.130 RESID 131 (Y): C 174.610 174.610 175.072 -0.462 RESID 131 (Y): CA 56.410 56.410 56.607 -0.197 RESID 131 (Y): CB 41.180 41.180 37.948 3.232 RESID 131 (Y): H 7.458 7.458 7.294 0.164 RESID 132 (K): N 115.547 115.547 121.684 -6.137 RESID 132 (K): HA 4.331 4.331 4.477 -0.146 RESID 132 (K): C 174.910 174.910 176.490 -1.580 RESID 132 (K): CA 54.940 54.940 57.690 -2.750 RESID 132 (K): CB 33.960 33.960 33.117 0.843 RESID 132 (K): H 8.515 8.515 8.783 -0.268 RESID 133 (S): N 109.450 109.450 112.190 -2.740 RESID 133 (S): HA 3.386 3.386 3.920 -0.534 RESID 133 (S): C 173.020 173.020 173.479 -0.459 RESID 133 (S): CA 55.890 55.890 54.912 0.978 RESID 133 (S): CB 65.880 65.880 64.403 1.477 RESID 133 (S): H 6.309 6.309 7.555 -1.246 RESID 134 (Y): N 118.207 118.207 123.739 -5.532 RESID 134 (Y): HA 4.124 4.124 3.464 0.660 RESID 134 (Y): C 178.240 178.240 176.176 2.064 RESID 134 (Y): CA 62.280 62.280 59.751 2.529 RESID 134 (Y): CB 37.580 37.580 37.331 0.249 RESID 134 (Y): H 8.096 8.096 8.281 -0.185 RESID 135 (D): HA 4.375 4.375 3.714 0.661 RESID 135 (D): C 178.480 178.480 177.859 0.621 RESID 135 (D): CA 57.490 57.490 57.460 0.030 RESID 135 (D): CB 40.200 40.200 39.362 0.838 RESID 136 (E): N 119.614 119.614 119.980 -0.366 RESID 136 (E): HA 3.995 3.995 3.916 0.079 RESID 136 (E): C 179.910 179.910 178.581 1.329 RESID 136 (E): CA 59.450 59.450 58.615 0.835 RESID 136 (E): CB 30.680 30.680 28.871 1.809 RESID 136 (E): H 7.486 7.486 8.293 -0.807 RESID 137 (L): N 120.713 120.713 122.880 -2.167 RESID 137 (L): HA 3.458 3.458 3.839 -0.381 RESID 137 (L): C 177.670 177.670 178.272 -0.602 RESID 137 (L): CA 57.720 57.720 57.905 -0.185 RESID 137 (L): CB 41.520 41.520 41.362 0.158 RESID 137 (L): H 7.701 7.701 7.939 -0.238 RESID 138 (S): N 114.723 114.723 114.958 -0.235 RESID 138 (S): HA 4.017 4.017 4.015 0.002 RESID 138 (S): C 177.685 177.685 177.015 0.670 RESID 138 (S): CA 62.550 62.550 62.371 0.179 RESID 138 (S): H 8.792 8.792 8.374 0.418 RESID 139 (N): N 119.177 119.177 120.233 -1.056 RESID 139 (N): HA 4.378 4.378 4.445 -0.067 RESID 139 (N): C 177.141 177.141 177.225 -0.084 RESID 139 (N): CA 56.490 56.490 56.140 0.350 RESID 139 (N): CB 38.750 38.750 38.683 0.067 RESID 139 (N): H 7.670 7.670 7.776 -0.106 RESID 140 (A): N 122.872 122.872 123.424 -0.552 RESID 140 (A): HA 4.183 4.183 3.906 0.277 RESID 140 (A): C 181.080 181.080 179.943 1.137 RESID 140 (A): CA 55.290 55.290 54.993 0.297 RESID 140 (A): CB 18.420 18.420 17.683 0.737 RESID 140 (A): H 7.728 7.728 8.234 -0.506 RESID 141 (L): N 118.281 118.281 118.935 -0.654 RESID 141 (L): HA 4.135 4.135 4.079 0.056 RESID 141 (L): C 178.750 178.750 179.117 -0.367 RESID 141 (L): CA 57.920 57.920 57.983 -0.063 RESID 141 (L): CB 41.670 41.670 41.330 0.340 RESID 141 (L): H 8.666 8.666 8.543 0.123 RESID 142 (S): N 113.847 113.847 115.166 -1.319 RESID 142 (S): HA 3.812 3.812 4.051 -0.239 RESID 142 (S): C 176.751 176.751 177.303 -0.552 RESID 142 (S): CA 61.100 61.100 61.987 -0.887 RESID 142 (S): CB 62.470 62.470 62.806 -0.336 RESID 142 (S): H 8.056 8.056 8.485 -0.429 RESID 143 (N): N 118.644 118.644 120.049 -1.405 RESID 143 (N): HA 4.575 4.575 4.724 -0.149 RESID 143 (N): C 177.294 177.294 177.976 -0.682 RESID 143 (N): CA 55.410 55.410 55.766 -0.356 RESID 143 (N): CB 39.080 39.080 38.724 0.356 RESID 143 (N): H 7.667 7.667 8.196 -0.529 RESID 144 (M): N 118.846 118.846 119.464 -0.618 RESID 144 (M): HA 4.104 4.104 4.347 -0.243 RESID 144 (M): C 176.950 176.950 178.832 -1.882 RESID 144 (M): CA 58.520 58.520 57.867 0.653 RESID 144 (M): CB 34.110 34.110 32.267 1.843 RESID 144 (M): H 7.990 7.990 8.513 -0.523 RESID 145 (F): N 117.300 117.300 118.766 -1.466 RESID 145 (F): HA 4.626 4.626 4.405 0.221 RESID 145 (F): CA 59.540 59.540 60.811 -1.271 RESID 145 (F): CB 39.550 39.550 38.053 1.498 RESID 145 (F): H 7.940 7.940 9.090 -1.150 RESID 147 (S): HA 4.307 4.307 4.333 -0.026 RESID 147 (S): C 175.150 175.150 175.993 -0.843 RESID 147 (S): CA 60.140 60.140 60.553 -0.413 RESID 147 (S): CB 62.920 62.920 62.465 0.455 RESID 148 (F): N 120.870 120.870 122.136 -1.266 RESID 148 (F): HA 4.614 4.614 4.250 0.364 RESID 148 (F): C 176.465 176.465 176.865 -0.400 RESID 148 (F): CA 58.970 58.970 61.114 -2.144 RESID 148 (F): CB 39.460 39.460 38.860 0.600 RESID 148 (F): H 7.904 7.904 7.431 0.473 RESID 149 (T): N 112.117 112.117 112.349 -0.232 RESID 149 (T): HA 4.567 4.567 3.817 0.750 RESID 149 (T): CA 62.610 62.610 63.443 -0.833 RESID 149 (T): CB 69.690 69.690 69.217 0.473 RESID 149 (T): H 7.948 7.948 7.717 0.231 RESID 150 (M): N 120.760 120.760 120.941 -0.181 RESID 150 (M): C 176.360 176.360 174.440 1.920 RESID 150 (M): CA 56.440 56.440 54.661 1.778 RESID 150 (M): H 8.117 8.117 7.142 0.975 RESID 151 (G): C 173.990 173.990 173.317 0.673 RESID 151 (G): CA 45.410 45.410 44.743 0.667 RESID 152 (K): N 120.290 120.290 118.461 1.829 RESID 152 (K): HA 4.267 4.267 4.020 0.247 RESID 152 (K): C 176.328 176.328 176.217 0.111 RESID 152 (K): CA 56.170 56.170 57.158 -0.988 RESID 152 (K): CB 33.060 33.060 32.808 0.252 RESID 152 (K): H 8.022 8.022 8.345 -0.323 RESID 153 (H): N 120.620 120.620 117.036 3.584 RESID 153 (H): HA 4.457 4.457 4.742 -0.285 RESID 153 (H): C 176.610 176.610 174.537 2.073 RESID 153 (H): CA 55.940 55.940 55.477 0.463 RESID 153 (H): CB 32.920 32.920 31.186 1.734 RESID 153 (H): H 8.339 8.339 7.919 0.420 RESID 154 (G): N 109.040 109.040 110.606 -1.566 RESID 154 (G): C 174.030 174.030 173.716 0.314 RESID 154 (G): CA 45.500 45.500 45.082 0.418 RESID 154 (G): H 8.131 8.131 8.207 -0.076 RESID 155 (G): C 174.370 174.370 174.835 -0.465 RESID 155 (G): CA 45.438 45.438 44.948 0.490 RESID 156 (E): N 120.753 120.753 121.368 -0.615 RESID 156 (E): HA 4.263 4.263 4.003 0.260 RESID 156 (E): C 176.850 176.850 177.118 -0.268 RESID 156 (E): CA 57.000 57.000 57.877 -0.877 RESID 156 (E): CB 30.150 30.150 29.416 0.734 RESID 156 (E): H 8.435 8.435 8.544 -0.109 RESID 157 (E): N 121.287 121.287 117.894 3.393 RESID 157 (E): HA 4.195 4.195 4.139 0.056 RESID 157 (E): C 177.050 177.050 176.803 0.247 RESID 157 (E): CA 57.260 57.260 56.378 0.882 RESID 157 (E): CB 29.960 29.960 28.213 1.746 RESID 157 (E): H 8.612 8.612 8.158 0.454 RESID 158 (G): N 109.340 109.340 105.744 3.596 RESID 158 (G): C 174.230 174.230 175.644 -1.414 RESID 158 (G): CA 45.410 45.410 45.455 -0.045 RESID 158 (G): H 8.358 8.358 7.679 0.679 RESID 159 (M): N 119.686 119.686 120.723 -1.037 RESID 159 (M): HA 4.495 4.495 4.191 0.304 RESID 159 (M): C 176.290 176.290 178.014 -1.724 RESID 159 (M): CA 55.630 55.630 58.925 -3.295 RESID 159 (M): CB 32.930 32.930 32.266 0.664 RESID 159 (M): H 8.075 8.075 7.745 0.330 RESID 160 (I): N 121.601 121.601 116.836 4.765 RESID 160 (I): HA 4.056 4.056 4.033 0.023 RESID 160 (I): C 175.770 175.770 176.423 -0.653 RESID 160 (I): CA 61.500 61.500 62.751 -1.251 RESID 160 (I): CB 38.760 38.760 38.485 0.275 RESID 160 (I): H 8.103 8.103 7.608 0.495 RESID 161 (D): N 123.441 123.441 117.137 6.304 RESID 161 (D): HA 4.601 4.601 4.754 -0.153 RESID 161 (D): C 176.330 176.330 176.085 0.245 RESID 161 (D): CA 54.270 54.270 54.703 -0.432 RESID 161 (D): CB 41.020 41.020 42.497 -1.477 RESID 161 (D): H 8.308 8.308 7.978 0.330 RESID 162 (F): N 120.739 120.739 119.260 1.479 RESID 162 (F): HA 4.477 4.477 4.632 -0.155 RESID 162 (F): C 176.250 176.250 176.362 -0.112 RESID 162 (F): CA 58.840 58.840 59.784 -0.944 RESID 162 (F): CB 39.180 39.180 41.026 -1.845 RESID 162 (F): H 8.120 8.120 8.427 -0.307 RESID 163 (M): N 119.679 119.679 116.741 2.938 RESID 163 (M): HA 4.318 4.318 4.013 0.305 RESID 163 (M): C 176.360 176.360 178.167 -1.807 RESID 163 (M): CA 56.250 56.250 59.291 -3.041 RESID 163 (M): CB 32.050 32.050 32.495 -0.445 RESID 163 (M): H 8.238 8.238 8.508 -0.270 RESID 164 (N): N 118.520 118.520 118.689 -0.169 RESID 164 (N): HA 4.600 4.600 4.423 0.177 RESID 164 (N): C 175.490 175.490 176.726 -1.236 RESID 164 (N): CA 53.950 53.950 56.760 -2.810 RESID 164 (N): CB 38.830 38.830 38.751 0.079 RESID 164 (N): H 8.106 8.106 7.975 0.131 RESID 165 (E): N 120.721 120.721 118.735 1.986 RESID 165 (E): HA 4.171 4.171 4.140 0.031 RESID 165 (E): C 176.863 176.863 178.558 -1.695 RESID 165 (E): CA 57.540 57.540 58.631 -1.091 RESID 165 (E): CB 30.010 30.010 28.947 1.063 RESID 165 (E): H 8.363 8.363 8.606 -0.243 RESID 166 (R): N 120.810 120.810 119.317 1.493 RESID 166 (R): HA 4.216 4.216 4.206 0.010 RESID 166 (R): C 176.650 176.650 177.759 -1.109 RESID 166 (R): CA 56.920 56.920 56.869 0.051 RESID 166 (R): CB 30.240 30.240 29.907 0.333 RESID 166 (R): H 8.204 8.204 7.490 0.714 RESID 167 (K): N 121.032 121.032 121.460 -0.428 RESID 167 (K): HA 4.247 4.247 4.025 0.222 RESID 167 (K): C 176.970 176.970 178.326 -1.356 RESID 167 (K): CA 56.910 56.910 59.629 -2.719 RESID 167 (K): CB 32.710 32.710 31.537 1.173 RESID 167 (K): H 8.165 8.165 7.581 0.584 RESID 168 (L): N 121.735 121.735 119.216 2.519 RESID 168 (L): HA 4.242 4.242 4.069 0.173 RESID 168 (L): C 177.810 177.810 179.247 -1.437 RESID 168 (L): CA 56.230 56.230 57.461 -1.231 RESID 168 (L): CB 41.920 41.920 41.708 0.212 RESID 168 (L): H 8.134 8.134 7.642 0.492 RESID 169 (M): N 118.827 118.827 117.677 1.150 RESID 169 (M): HA 4.370 4.370 4.082 0.288 RESID 169 (M): C 176.250 176.250 178.528 -2.278 RESID 169 (M): CA 56.220 56.220 58.335 -2.115 RESID 169 (M): CB 32.680 32.680 31.769 0.911 RESID 169 (M): H 8.166 8.166 7.901 0.265 RESID 170 (D): N 120.092 120.092 120.743 -0.651 RESID 170 (D): HA 4.560 4.560 4.435 0.125 RESID 170 (D): C 176.460 176.460 179.112 -2.652 RESID 170 (D): CA 55.080 55.080 57.633 -2.553 RESID 170 (D): CB 40.960 40.960 40.982 -0.022 RESID 170 (D): H 8.103 8.103 8.619 -0.516 RESID 171 (L): N 121.430 121.430 120.587 0.843 RESID 171 (L): HA 4.276 4.276 4.088 0.188 RESID 171 (L): C 177.690 177.690 179.056 -1.366 RESID 171 (L): CA 55.750 55.750 58.236 -2.486 RESID 171 (L): CB 42.300 42.300 42.534 -0.234 RESID 171 (L): H 7.978 7.978 8.418 -0.440 RESID 172 (V): N 119.177 119.177 115.707 3.470 RESID 172 (V): HA 3.951 3.951 3.748 0.203 RESID 172 (V): C 176.170 176.170 178.516 -2.346 RESID 172 (V): CA 63.200 63.200 66.061 -2.861 RESID 172 (V): CB 32.450 32.450 30.878 1.572 RESID 172 (V): H 7.961 7.961 7.947 0.014 RESID 173 (N): N 120.385 120.385 118.531 1.854 RESID 173 (N): HA 4.636 4.636 4.513 0.123 RESID 173 (N): C 175.410 175.410 177.084 -1.674 RESID 173 (N): CA 53.490 53.490 55.635 -2.145 RESID 173 (N): CB 38.900 38.900 38.735 0.165 RESID 173 (N): H 8.314 8.314 8.695 -0.381 RESID 174 (S): N 115.710 115.710 115.841 -0.131 RESID 174 (S): HA 4.325 4.325 4.640 -0.315 RESID 174 (S): C 174.030 174.030 174.320 -0.290 RESID 174 (S): CA 58.800 58.800 56.622 2.178 RESID 174 (S): CB 63.730 63.730 62.362 1.368 RESID 174 (S): H 8.095 8.095 8.515 -0.420 RESID 175 (W): N 122.048 122.048 124.268 -2.220 RESID 175 (W): HA 4.790 4.790 4.702 0.088 RESID 175 (W): C 175.660 175.660 175.687 -0.027 RESID 175 (W): CA 57.240 57.240 58.405 -1.165 RESID 175 (W): CB 29.440 29.440 29.202 0.238 RESID 175 (W): H 7.990 7.990 7.671 0.319 RESID 176 (D): N 122.594 122.594 117.099 5.495 RESID 176 (D): HA 4.620 4.620 4.437 0.183 RESID 176 (D): C 175.110 175.110 175.453 -0.343 RESID 176 (D): CA 54.080 54.080 54.111 -0.031 RESID 176 (D): CB 40.600 40.600 39.875 0.725 RESID 176 (D): H 8.115 8.115 7.977 0.138 RESID 177 (Y): N 117.300 117.300 119.945 -2.645 RESID 177 (Y): HA 4.815 4.815 4.555 0.260 RESID 177 (Y): C 174.950 174.950 174.230 0.720 RESID 177 (Y): CA 57.240 57.240 57.929 -0.689 RESID 177 (Y): CB 41.000 41.000 40.464 0.536 RESID 177 (Y): H 7.045 7.045 7.692 -0.647 RESID 178 (V): N 120.189 120.189 119.187 1.002 RESID 178 (V): HA 4.660 4.660 4.428 0.232 RESID 178 (V): C 174.880 174.880 173.420 1.460 RESID 178 (V): CA 58.720 58.720 57.565 1.155 RESID 178 (V): CB 35.020 35.020 32.827 2.193 RESID 178 (V): H 9.283 9.283 7.901 1.382 RESID 179 (P): HA 5.216 5.216 4.435 0.781 RESID 179 (P): C 175.260 175.260 175.877 -0.617 RESID 179 (P): CA 62.400 62.400 64.058 -1.658 RESID 179 (P): CB 31.300 31.300 31.894 -0.594 RESID 180 (S): N 121.727 121.727 117.272 4.455 RESID 180 (S): HA 5.673 5.673 5.375 0.298 RESID 180 (S): C 172.380 172.380 173.021 -0.641 RESID 180 (S): CA 57.200 57.200 57.141 0.060 RESID 180 (S): CB 67.500 67.500 66.645 0.855 RESID 180 (S): H 9.473 9.473 8.272 1.201 RESID 181 (Y): N 120.791 120.791 121.224 -0.433 RESID 181 (Y): HA 5.823 5.823 5.172 0.651 RESID 181 (Y): C 170.720 170.720 173.289 -2.569 RESID 181 (Y): CA 55.720 55.720 55.907 -0.187 RESID 181 (Y): CB 42.660 42.660 41.328 1.332 RESID 181 (Y): H 10.038 10.038 9.345 0.693 RESID 182 (E): N 123.435 123.435 121.065 2.370 RESID 182 (E): HA 3.771 3.771 4.359 -0.588 RESID 182 (E): C 176.220 176.220 175.717 0.503 RESID 182 (E): CA 52.820 52.820 53.531 -0.711 RESID 182 (E): CB 31.480 31.480 32.382 -0.902 RESID 182 (E): H 7.688 7.688 8.789 -1.101 RESID 183 (N): N 125.467 125.467 124.409 1.058 RESID 183 (N): HA 5.245 5.245 4.809 0.436 RESID 183 (N): C 177.730 177.730 176.120 1.610 RESID 183 (N): CA 50.570 50.570 51.596 -1.026 RESID 183 (N): CB 39.530 39.530 39.695 -0.165 RESID 183 (N): H 8.344 8.344 7.599 0.745 RESID 184 (K): N 117.274 117.274 116.903 0.371 RESID 184 (K): HA 3.884 3.884 3.868 0.016 RESID 184 (K): C 176.600 176.600 176.631 -0.031 RESID 184 (K): CA 58.990 58.990 59.000 -0.010 RESID 184 (K): CB 32.080 32.080 31.635 0.445 RESID 184 (K): H 8.111 8.111 8.512 -0.401 RESID 185 (D): N 117.703 117.703 118.237 -0.534 RESID 185 (D): HA 4.665 4.665 4.392 0.273 RESID 185 (D): C 176.030 176.030 176.966 -0.936 RESID 185 (D): CA 54.650 54.650 54.403 0.248 RESID 185 (D): CB 41.540 41.540 40.905 0.635 RESID 185 (D): H 7.415 7.415 7.638 -0.223 RESID 186 (G): N 107.505 107.505 107.594 -0.089 RESID 186 (G): C 173.700 173.700 173.140 0.560 RESID 186 (G): CA 45.170 45.170 44.610 0.560 RESID 186 (G): H 8.061 8.061 8.695 -0.634 RESID 187 (N): N 118.100 118.100 117.706 0.394 RESID 187 (N): HA 4.937 4.937 4.524 0.413 RESID 187 (N): C 173.730 173.730 174.630 -0.900 RESID 187 (N): CA 52.180 52.180 52.115 0.065 RESID 187 (N): CB 40.390 40.390 40.127 0.263 RESID 187 (N): H 7.548 7.548 8.445 -0.897 RESID 188 (W): N 121.730 121.730 122.063 -0.333 RESID 188 (W): HA 5.152 5.152 4.989 0.163 RESID 188 (W): C 176.260 176.260 176.287 -0.027 RESID 188 (W): CA 56.840 56.840 56.383 0.457 RESID 188 (W): CB 29.820 29.820 30.917 -1.097 RESID 188 (W): H 8.536 8.536 8.154 0.382 RESID 189 (M): N 122.532 122.532 121.165 1.367 RESID 189 (M): HA 4.760 4.760 4.901 -0.141 RESID 189 (M): C 175.420 175.420 174.939 0.481 RESID 189 (M): CA 53.290 53.290 53.273 0.017 RESID 189 (M): CB 35.040 35.040 37.466 -2.426 RESID 189 (M): H 9.013 9.013 8.933 0.080 RESID 190 (L): N 121.676 121.676 123.264 -1.588 RESID 190 (L): HA 4.631 4.631 4.614 0.017 RESID 190 (L): C 177.510 177.510 177.527 -0.017 RESID 190 (L): CA 55.210 55.210 54.747 0.463 RESID 190 (L): CB 41.670 41.670 42.312 -0.642 RESID 190 (L): H 8.566 8.566 8.974 -0.408 RESID 191 (V): N 121.066 121.066 124.856 -3.790 RESID 191 (V): HA 3.686 3.686 3.807 -0.121 RESID 191 (V): C 176.318 176.318 176.938 -0.620 RESID 191 (V): CA 64.830 64.830 64.978 -0.148 RESID 191 (V): CB 32.090 32.090 32.164 -0.074 RESID 191 (V): H 7.817 7.817 8.453 -0.636 RESID 192 (G): N 114.920 114.920 115.922 -1.002 RESID 192 (G): C 174.350 174.350 174.641 -0.291 RESID 192 (G): CA 43.470 43.470 45.328 -1.858 RESID 192 (G): H 8.748 8.748 8.699 0.049 RESID 193 (D): N 121.601 121.601 121.827 -0.226 RESID 193 (D): HA 4.329 4.329 4.543 -0.214 RESID 193 (D): C 175.690 175.690 176.856 -1.166 RESID 193 (D): CA 56.310 56.310 55.990 0.320 RESID 193 (D): CB 40.610 40.610 41.731 -1.121 RESID 193 (D): H 8.367 8.367 8.342 0.025 RESID 194 (V): N 112.065 112.065 115.780 -3.715 RESID 194 (V): HA 5.003 5.003 4.682 0.321 RESID 194 (V): C 174.080 174.080 173.920 0.160 RESID 194 (V): CA 58.350 58.350 59.090 -0.740 RESID 194 (V): CB 32.930 32.930 32.325 0.605 RESID 194 (V): H 7.377 7.377 7.697 -0.320 RESID 195 (P): HA 4.711 4.711 4.492 0.219 RESID 195 (P): C 176.920 176.920 177.910 -0.990 RESID 195 (P): CA 63.660 63.660 62.765 0.895 RESID 195 (P): CB 33.210 33.210 32.659 0.551 RESID 196 (W): N 124.195 124.195 126.733 -2.538 RESID 196 (W): HA 4.199 4.199 4.376 -0.177 RESID 196 (W): C 172.670 172.670 175.669 -2.999 RESID 196 (W): CA 61.970 61.970 61.241 0.729 RESID 196 (W): CB 26.790 26.790 27.502 -0.712 RESID 196 (W): H 9.414 9.414 8.727 0.687 RESID 197 (P): HA 4.011 4.011 3.969 0.042 RESID 197 (P): C 179.220 179.220 178.541 0.679 RESID 197 (P): CA 66.040 66.040 66.255 -0.215 RESID 197 (P): CB 30.620 30.620 31.310 -0.690 RESID 198 (M): N 114.813 114.813 116.073 -1.260 RESID 198 (M): HA 4.240 4.240 4.250 -0.010 RESID 198 (M): C 178.600 178.600 178.036 0.564 RESID 198 (M): CA 57.610 57.610 57.443 0.167 RESID 198 (M): CB 32.580 32.580 32.289 0.291 RESID 198 (M): H 6.956 6.956 7.506 -0.550 RESID 199 (F): N 124.744 124.744 121.719 3.025 RESID 199 (F): HA 3.752 3.752 3.947 -0.195 RESID 199 (F): C 176.220 176.220 177.313 -1.093 RESID 199 (F): CA 60.440 60.440 61.317 -0.877 RESID 199 (F): CB 39.420 39.420 38.844 0.576 RESID 199 (F): H 7.852 7.852 7.965 -0.113 RESID 200 (V): N 117.581 117.581 116.406 1.175 RESID 200 (V): HA 2.725 2.725 3.345 -0.620 RESID 200 (V): C 176.940 176.940 176.675 0.265 RESID 200 (V): CA 66.010 66.010 64.786 1.224 RESID 200 (V): CB 31.020 31.020 31.380 -0.360 RESID 200 (V): H 7.538 7.538 7.860 -0.322 RESID 201 (D): N 114.814 114.814 117.525 -2.711 RESID 201 (D): HA 4.419 4.419 4.471 -0.052 RESID 201 (D): C 177.150 177.150 177.337 -0.187 RESID 201 (D): CA 56.140 56.140 56.155 -0.015 RESID 201 (D): CB 42.100 42.100 41.704 0.396 RESID 201 (D): H 6.829 6.829 7.599 -0.770 RESID 202 (T): N 107.956 107.956 110.364 -2.408 RESID 202 (T): HA 4.409 4.409 4.135 0.274 RESID 202 (T): C 173.950 173.950 175.752 -1.802 RESID 202 (T): CA 61.910 61.910 63.316 -1.406 RESID 202 (T): CB 71.870 71.870 69.014 2.856 RESID 202 (T): H 7.317 7.317 8.038 -0.721 RESID 203 (C): N 122.140 122.140 122.952 -0.812 RESID 203 (C): HA 4.061 4.061 4.000 0.061 RESID 203 (C): C 174.570 174.570 174.343 0.227 RESID 203 (C): CA 60.400 60.400 61.724 -1.324 RESID 203 (C): CB 26.460 26.460 26.785 -0.325 RESID 203 (C): H 7.741 7.741 7.436 0.305 RESID 204 (K): N 127.007 127.007 125.327 1.680 RESID 204 (K): HA 4.529 4.529 4.503 0.026 RESID 204 (K): C 174.500 174.500 176.125 -1.625 RESID 204 (K): CA 56.450 56.450 56.484 -0.034 RESID 204 (K): CB 34.080 34.080 34.808 -0.728 RESID 204 (K): H 9.397 9.397 8.075 1.322 RESID 205 (R): N 116.293 116.293 119.112 -2.819 RESID 205 (R): HA 4.742 4.742 4.937 -0.195 RESID 205 (R): C 173.430 173.430 173.658 -0.228 RESID 205 (R): CA 56.330 56.330 55.159 1.171 RESID 205 (R): CB 33.650 33.650 33.643 0.007 RESID 205 (R): H 7.618 7.618 7.569 0.049 RESID 206 (L): N 121.938 121.938 125.198 -3.260 RESID 206 (L): HA 5.587 5.587 5.011 0.576 RESID 206 (L): C 175.560 175.560 174.328 1.232 RESID 206 (L): CA 54.590 54.590 54.374 0.216 RESID 206 (L): CB 48.280 48.280 46.417 1.863 RESID 206 (L): H 8.970 8.970 8.378 0.592 RESID 207 (R): N 123.937 123.937 121.735 2.202 RESID 207 (R): HA 5.171 5.171 5.041 0.130 RESID 207 (R): C 174.620 174.620 173.895 0.725 RESID 207 (R): CA 54.770 54.770 54.589 0.181 RESID 207 (R): CB 35.230 35.230 33.758 1.472 RESID 207 (R): H 9.493 9.493 8.368 1.125 RESID 208 (L): N 128.458 128.458 123.714 4.744 RESID 208 (L): HA 4.717 4.717 4.646 0.071 RESID 208 (L): C 174.230 174.230 175.579 -1.349 RESID 208 (L): CA 54.370 54.370 53.649 0.721 RESID 208 (L): CB 41.210 41.210 42.854 -1.644 RESID 208 (L): H 9.097 9.097 8.353 0.744 RESID 209 (M): N 123.141 123.141 123.533 -0.392 RESID 209 (M): HA 4.632 4.632 4.406 0.226 RESID 209 (M): C 175.320 175.320 175.495 -0.175 RESID 209 (M): CA 54.090 54.090 55.682 -1.593 RESID 209 (M): CB 35.800 35.800 32.337 3.463 RESID 209 (M): H 8.396 8.396 8.475 -0.079 RESID 210 (K): N 123.892 123.892 123.730 0.162 RESID 210 (K): HA 3.922 3.922 4.682 -0.760 RESID 210 (K): C 177.680 177.680 177.035 0.645 RESID 210 (K): CA 56.710 56.710 55.224 1.486 RESID 210 (K): CB 32.750 32.750 35.586 -2.836 RESID 210 (K): H 9.029 9.029 8.409 0.620 RESID 211 (G): N 112.179 112.179 112.957 -0.778 RESID 211 (G): C 174.650 174.650 175.149 -0.499 RESID 211 (G): CA 46.450 46.450 46.305 0.145 RESID 211 (G): H 8.277 8.277 8.688 -0.411 RESID 212 (S): N 114.048 114.048 116.725 -2.677 RESID 212 (S): HA 4.259 4.259 4.401 -0.142 RESID 212 (S): C 174.810 174.810 175.805 -0.995 RESID 212 (S): CA 58.990 58.990 60.354 -1.364 RESID 212 (S): CB 63.390 63.390 62.396 0.994 RESID 212 (S): H 8.160 8.160 7.954 0.206 RESID 213 (D): N 121.457 121.457 123.111 -1.654 RESID 213 (D): HA 4.593 4.593 4.353 0.240 RESID 213 (D): C 176.150 176.150 176.671 -0.521 RESID 213 (D): CA 54.750 54.750 56.917 -2.167 RESID 213 (D): CB 41.230 41.230 39.864 1.367 RESID 213 (D): H 7.979 7.979 7.838 0.141 RESID 214 (A): N 123.338 123.338 120.397 2.941 RESID 214 (A): HA 4.261 4.261 4.305 -0.044 RESID 214 (A): C 177.420 177.420 178.647 -1.227 RESID 214 (A): CA 52.630 52.630 53.669 -1.039 RESID 214 (A): CB 19.210 19.210 19.557 -0.347 RESID 214 (A): H 7.904 7.904 7.329 0.575 RESID 215 (I): N 118.593 118.593 119.109 -0.516 RESID 215 (I): HA 4.057 4.057 3.795 0.262 RESID 215 (I): C 176.550 176.550 178.326 -1.776 RESID 215 (I): CA 61.650 61.650 64.343 -2.693 RESID 215 (I): CB 38.510 38.510 38.215 0.295 RESID 215 (I): H 7.709 7.709 7.765 -0.056 RESID 216 (G): N 112.445 112.445 106.821 5.624 RESID 216 (G): C 173.280 173.280 174.563 -1.283 RESID 216 (G): CA 45.330 45.330 46.336 -1.006 RESID 216 (G): H 8.297 8.297 8.327 -0.030 N HA C CA CB H RESID 108 (E): 4.744 0.306 0.952 -0.074 1.357 0.061 RESID 109 (A): 7.281 0.056 1.373 0.038 -0.389 0.495 RESID 110 (A): 1.794 -0.126 2.249 0.478 -0.497 0.373 RESID 111 (A): 0.597 0.187 1.571 0.181 -2.580 0.993 RESID 112 (F): -1.680 -0.062 3.355 0.701 -1.919 -0.724 RESID 113 (V): -3.128 -0.323 -0.498 -0.531 0.215 0.300 RESID 114 (K): -3.341 -0.153 -0.470 0.144 0.417 0.523 RESID 115 (V): 6.661 -0.102 -0.574 -0.310 -0.076 0.893 RESID 116 (S): -0.600 -0.257 -1.166 0.065 0.699 0.130 RESID 117 (M): -1.942 -0.376 0.193 0.233 0.552 0.583 RESID 118 (D): 1.271 -0.305 -1.206 0.255 -1.570 0.324 RESID 119 (G): ----- ----- -0.407 0.131 ----- ----- RESID 120 (A): -3.378 0.098 2.105 -1.643 0.831 0.160 RESID 121 (P): ----- 0.072 ----- -0.762 2.276 ----- RESID 122 (Y): ----- 0.090 0.210 -1.914 -2.267 ----- RESID 123 (L): -3.417 0.089 ----- -0.027 -0.214 0.662 RESID 124 (R): -4.359 ----- 0.963 -1.298 -1.061 0.367 RESID 125 (K): -3.151 -0.005 -1.113 0.524 0.976 0.070 RESID 126 (I): 1.936 -0.071 -1.671 0.555 -0.098 0.360 RESID 127 (D): 1.785 -0.351 1.385 -1.379 -1.475 -0.177 RESID 128 (L): -0.335 -0.240 0.188 0.939 0.220 0.088 RESID 129 (R): -5.253 0.186 0.275 -0.910 -0.210 -0.190 RESID 130 (M): -1.257 0.093 -1.311 -1.107 -0.079 0.065 RESID 131 (Y): 1.327 0.130 -0.462 -0.197 3.232 0.164 RESID 132 (K): -6.137 -0.146 -1.580 -2.750 0.843 -0.268 RESID 133 (S): -2.740 -0.534 -0.459 0.978 1.477 -1.246 RESID 134 (Y): -5.532 0.660 2.064 2.529 0.249 -0.185 RESID 135 (D): ----- 0.661 0.621 0.030 0.838 ----- RESID 136 (E): -0.366 0.079 1.329 0.835 1.809 -0.807 RESID 137 (L): -2.167 -0.381 -0.602 -0.185 0.158 -0.238 RESID 138 (S): -0.235 0.002 0.670 0.179 ----- 0.418 RESID 139 (N): -1.056 -0.067 -0.084 0.350 0.067 -0.106 RESID 140 (A): -0.552 0.277 1.137 0.297 0.737 -0.506 RESID 141 (L): -0.654 0.056 -0.367 -0.063 0.340 0.123 RESID 142 (S): -1.319 -0.239 -0.552 -0.887 -0.336 -0.429 RESID 143 (N): -1.405 -0.149 -0.682 -0.356 0.356 -0.529 RESID 144 (M): -0.618 -0.243 -1.882 0.653 1.843 -0.523 RESID 145 (F): -1.466 0.221 ----- -1.271 1.498 -1.150 RESID 147 (S): ----- -0.026 -0.843 -0.413 0.455 ----- RESID 148 (F): -1.266 0.364 -0.400 -2.144 0.600 0.473 RESID 149 (T): -0.232 0.750 ----- -0.833 0.473 0.231 RESID 150 (M): -0.181 ----- 1.920 1.778 ----- 0.975 RESID 151 (G): ----- ----- 0.673 0.667 ----- ----- RESID 152 (K): 1.829 0.247 0.111 -0.988 0.252 -0.323 RESID 153 (H): 3.584 -0.285 2.073 0.463 1.734 0.420 RESID 154 (G): -1.566 ----- 0.314 0.418 ----- -0.076 RESID 155 (G): ----- ----- -0.465 0.490 ----- ----- RESID 156 (E): -0.615 0.260 -0.268 -0.877 0.734 -0.109 RESID 157 (E): 3.393 0.056 0.247 0.882 1.746 0.454 RESID 158 (G): 3.596 ----- -1.414 -0.045 ----- 0.679 RESID 159 (M): -1.037 0.304 -1.724 -3.295 0.664 0.330 RESID 160 (I): 4.765 0.023 -0.653 -1.251 0.275 0.495 RESID 161 (D): 6.304 -0.153 0.245 -0.432 -1.477 0.330 RESID 162 (F): 1.479 -0.155 -0.112 -0.944 -1.845 -0.307 RESID 163 (M): 2.938 0.305 -1.807 -3.041 -0.445 -0.270 RESID 164 (N): -0.169 0.177 -1.236 -2.810 0.079 0.131 RESID 165 (E): 1.986 0.031 -1.695 -1.091 1.063 -0.243 RESID 166 (R): 1.493 0.010 -1.109 0.051 0.333 0.714 RESID 167 (K): -0.428 0.222 -1.356 -2.719 1.173 0.584 RESID 168 (L): 2.519 0.173 -1.437 -1.231 0.212 0.492 RESID 169 (M): 1.150 0.288 -2.278 -2.115 0.911 0.265 RESID 170 (D): -0.651 0.125 -2.652 -2.553 -0.022 -0.516 RESID 171 (L): 0.843 0.188 -1.366 -2.486 -0.234 -0.440 RESID 172 (V): 3.470 0.203 -2.346 -2.861 1.572 0.014 RESID 173 (N): 1.854 0.123 -1.674 -2.145 0.165 -0.381 RESID 174 (S): -0.131 -0.315 -0.290 2.178 1.368 -0.420 RESID 175 (W): -2.220 0.088 -0.027 -1.165 0.238 0.319 RESID 176 (D): 5.495 0.183 -0.343 -0.031 0.725 0.138 RESID 177 (Y): -2.645 0.260 0.720 -0.689 0.536 -0.647 RESID 178 (V): 1.002 0.232 1.460 1.155 2.193 1.382 RESID 179 (P): ----- 0.781 -0.617 -1.658 -0.594 ----- RESID 180 (S): 4.455 0.298 -0.641 0.060 0.855 1.201 RESID 181 (Y): -0.433 0.651 -2.569 -0.187 1.332 0.693 RESID 182 (E): 2.370 -0.588 0.503 -0.711 -0.902 -1.101 RESID 183 (N): 1.058 0.436 1.610 -1.026 -0.165 0.745 RESID 184 (K): 0.371 0.016 -0.031 -0.010 0.445 -0.401 RESID 185 (D): -0.534 0.273 -0.936 0.248 0.635 -0.223 RESID 186 (G): -0.089 ----- 0.560 0.560 ----- -0.634 RESID 187 (N): 0.394 0.413 -0.900 0.065 0.263 -0.897 RESID 188 (W): -0.333 0.163 -0.027 0.457 -1.097 0.382 RESID 189 (M): 1.367 -0.141 0.481 0.017 -2.426 0.080 RESID 190 (L): -1.588 0.017 -0.017 0.463 -0.642 -0.408 RESID 191 (V): -3.790 -0.121 -0.620 -0.148 -0.074 -0.636 RESID 192 (G): -1.002 ----- -0.291 -1.858 ----- 0.049 RESID 193 (D): -0.226 -0.214 -1.166 0.320 -1.121 0.025 RESID 194 (V): -3.715 0.321 0.160 -0.740 0.605 -0.320 RESID 195 (P): ----- 0.219 -0.990 0.895 0.551 ----- RESID 196 (W): -2.538 -0.177 -2.999 0.729 -0.712 0.687 RESID 197 (P): ----- 0.042 0.679 -0.215 -0.690 ----- RESID 198 (M): -1.260 -0.010 0.564 0.167 0.291 -0.550 RESID 199 (F): 3.025 -0.195 -1.093 -0.877 0.576 -0.113 RESID 200 (V): 1.175 -0.620 0.265 1.224 -0.360 -0.322 RESID 201 (D): -2.711 -0.052 -0.187 -0.015 0.396 -0.770 RESID 202 (T): -2.408 0.274 -1.802 -1.406 2.856 -0.721 RESID 203 (C): -0.812 0.061 0.227 -1.324 -0.325 0.305 RESID 204 (K): 1.680 0.026 -1.625 -0.034 -0.728 1.322 RESID 205 (R): -2.819 -0.195 -0.228 1.171 0.007 0.049 RESID 206 (L): -3.260 0.576 1.232 0.216 1.863 0.592 RESID 207 (R): 2.202 0.130 0.725 0.181 1.472 1.125 RESID 208 (L): 4.744 0.071 -1.349 0.721 -1.644 0.744 RESID 209 (M): -0.392 0.226 -0.175 -1.593 3.463 -0.079 RESID 210 (K): 0.162 -0.760 0.645 1.486 -2.836 0.620 RESID 211 (G): -0.778 ----- -0.499 0.145 ----- -0.411 RESID 212 (S): -2.677 -0.142 -0.995 -1.364 0.994 0.206 RESID 213 (D): -1.654 0.240 -0.521 -2.167 1.367 0.141 RESID 214 (A): 2.941 -0.044 -1.227 -1.039 -0.347 0.575 RESID 215 (I): -0.516 0.262 -1.776 -2.693 0.295 -0.056 RESID 216 (G): 5.624 ----- -1.283 -1.006 ----- -0.030 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 98 Average Difference: -0.060 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 111 Average Difference: -0.062 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.204 ppm Count: 105 Average Difference: 0.275 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 109 Average Difference: 0.406 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 98 Average Difference: -0.262 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 98 Average Difference: -0.068 +/- 0.547 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.221 0.173 RESID 107 (P): C 177.240 177.240 177.030 0.210 RESID 107 (P): CA 63.440 63.440 63.423 0.017 RESID 107 (P): CB 32.080 32.080 31.733 0.347 RESID 108 (E): N 120.900 120.900 115.563 5.337 RESID 108 (E): HA 4.224 4.224 3.893 0.331 RESID 108 (E): C 176.160 176.160 175.189 0.971 RESID 108 (E): CA 56.640 56.640 56.749 -0.109 RESID 108 (E): CB 29.820 29.820 28.436 1.383 RESID 108 (E): H 8.619 8.619 8.596 0.023 RESID 109 (A): N 124.933 124.933 118.483 6.450 RESID 109 (A): HA 4.235 4.235 4.149 0.086 RESID 109 (A): C 177.000 177.000 175.644 1.356 RESID 109 (A): CA 52.330 52.330 52.138 0.193 RESID 109 (A): CB 19.410 19.410 19.430 -0.020 RESID 109 (A): H 8.177 8.177 7.925 0.252 RESID 110 (A): N 122.832 122.832 121.511 1.321 RESID 110 (A): HA 4.143 4.143 4.276 -0.133 RESID 110 (A): C 176.930 176.930 174.828 2.102 RESID 110 (A): CA 52.450 52.450 51.886 0.564 RESID 110 (A): CB 19.860 19.860 20.092 -0.232 RESID 110 (A): H 8.022 8.022 7.760 0.262 RESID 111 (A): N 126.532 126.532 125.309 1.223 RESID 111 (A): HA 4.499 4.499 4.249 0.250 RESID 111 (A): C 176.030 176.030 174.467 1.563 RESID 111 (A): CA 51.310 51.310 51.204 0.106 RESID 111 (A): CB 19.380 19.380 21.852 -2.471 RESID 111 (A): H 8.447 8.447 7.390 1.057 RESID 112 (F): N 117.718 117.718 119.996 -2.278 RESID 112 (F): HA 5.243 5.243 5.552 -0.309 RESID 112 (F): C 177.190 177.190 174.251 2.939 RESID 112 (F): CA 57.880 57.880 56.940 0.941 RESID 112 (F): CB 40.400 40.400 42.529 -2.129 RESID 112 (F): H 7.892 7.892 8.589 -0.697 RESID 113 (V): N 118.379 118.379 120.402 -2.023 RESID 113 (V): HA 4.572 4.572 4.918 -0.346 RESID 113 (V): C 174.840 174.840 175.740 -0.900 RESID 113 (V): CA 60.090 60.090 60.678 -0.588 RESID 113 (V): CB 35.480 35.480 34.789 0.691 RESID 113 (V): H 9.181 9.181 8.898 0.283 RESID 114 (K): N 122.749 122.749 126.881 -4.132 RESID 114 (K): HA 4.932 4.932 4.542 0.390 RESID 114 (K): C 175.590 175.590 175.939 -0.349 RESID 114 (K): CA 56.230 56.230 57.305 -1.075 RESID 114 (K): CB 34.390 34.390 33.649 0.741 RESID 114 (K): H 8.579 8.579 8.089 0.490 RESID 115 (V): N 121.189 121.189 120.364 0.825 RESID 115 (V): HA 5.091 5.091 4.988 0.103 RESID 115 (V): C 174.010 174.010 174.578 -0.568 RESID 115 (V): CA 60.360 60.360 61.464 -1.104 RESID 115 (V): CB 34.430 34.430 33.048 1.382 RESID 115 (V): H 9.029 9.029 8.649 0.380 RESID 116 (S): N 120.227 120.227 121.851 -1.624 RESID 116 (S): HA 5.058 5.058 5.061 -0.003 RESID 116 (S): C 171.710 171.710 172.413 -0.703 RESID 116 (S): CA 56.050 56.050 55.601 0.449 RESID 116 (S): CB 66.730 66.730 65.422 1.308 RESID 116 (S): H 8.278 8.278 8.194 0.084 RESID 117 (M): N 122.634 122.634 124.745 -2.111 RESID 117 (M): HA 4.620 4.620 4.548 0.072 RESID 117 (M): C 174.980 174.980 174.269 0.711 RESID 117 (M): CA 53.960 53.960 54.643 -0.683 RESID 117 (M): CB 35.600 35.600 35.340 0.260 RESID 117 (M): H 9.327 9.327 8.616 0.711 RESID 118 (D): N 128.529 128.529 127.140 1.389 RESID 118 (D): HA 4.260 4.260 4.502 -0.242 RESID 118 (D): C 176.280 176.280 176.981 -0.701 RESID 118 (D): CA 56.300 56.300 55.583 0.717 RESID 118 (D): CB 40.030 40.030 42.000 -1.970 RESID 118 (D): H 8.371 8.371 7.835 0.536 RESID 119 (G): C 173.272 173.272 173.591 -0.319 RESID 119 (G): CA 45.300 45.300 44.906 0.394 RESID 120 (A): N 123.553 123.553 126.820 -3.267 RESID 120 (A): HA 4.665 4.665 4.543 0.122 RESID 120 (A): C 177.420 177.420 175.426 1.994 RESID 120 (A): CA 49.070 49.070 50.897 -1.827 RESID 120 (A): CB 19.880 19.880 18.641 1.239 RESID 120 (A): H 8.100 8.100 8.028 0.072 RESID 121 (P): HA 4.580 4.580 4.433 0.147 RESID 121 (P): CA 62.530 62.530 63.403 -0.873 RESID 121 (P): CB 34.650 34.650 32.285 2.365 RESID 122 (Y): HA 4.782 4.782 4.474 0.308 RESID 122 (Y): C 174.700 174.700 174.376 0.324 RESID 122 (Y): CA 56.140 56.140 57.687 -1.547 RESID 122 (Y): CB 39.520 39.520 41.703 -2.183 RESID 123 (L): N 123.240 123.240 125.822 -2.582 RESID 123 (L): HA 5.075 5.075 4.706 0.369 RESID 123 (L): CA 54.530 54.530 54.609 -0.079 RESID 123 (L): CB 44.650 44.650 44.597 0.053 RESID 123 (L): H 8.654 8.654 8.156 0.498 RESID 124 (R): N 120.697 120.697 124.360 -3.663 RESID 124 (R): C 174.580 174.580 173.618 0.962 RESID 124 (R): CA 53.480 53.480 55.078 -1.597 RESID 124 (R): CB 33.770 33.770 34.543 -0.773 RESID 124 (R): H 8.628 8.628 8.294 0.334 RESID 125 (K): N 120.083 120.083 123.056 -2.973 RESID 125 (K): HA 5.386 5.386 4.996 0.390 RESID 125 (K): C 175.079 175.079 175.589 -0.510 RESID 125 (K): CA 55.480 55.480 54.877 0.603 RESID 125 (K): CB 35.570 35.570 34.703 0.867 RESID 125 (K): H 8.444 8.444 8.344 0.100 RESID 126 (I): N 119.701 119.701 121.601 -1.900 RESID 126 (I): HA 4.762 4.762 4.627 0.135 RESID 126 (I): C 172.190 172.190 173.260 -1.070 RESID 126 (I): CA 59.740 59.740 58.989 0.751 RESID 126 (I): CB 42.850 42.850 43.088 -0.238 RESID 126 (I): H 9.072 9.072 8.616 0.456 RESID 127 (D): N 124.216 124.216 126.451 -2.235 RESID 127 (D): HA 4.691 4.691 5.231 -0.540 RESID 127 (D): C 177.490 177.490 176.350 1.140 RESID 127 (D): CA 51.650 51.650 52.968 -1.318 RESID 127 (D): CB 40.650 40.650 41.481 -0.831 RESID 127 (D): H 8.536 8.536 8.874 -0.338 RESID 128 (L): N 123.495 123.495 123.486 0.009 RESID 128 (L): HA 4.251 4.251 4.413 -0.162 RESID 128 (L): C 178.320 178.320 177.473 0.847 RESID 128 (L): CA 57.640 57.640 56.569 1.071 RESID 128 (L): CB 42.650 42.650 42.377 0.273 RESID 128 (L): H 8.824 8.824 8.633 0.191 RESID 129 (R): N 113.196 113.196 117.528 -4.332 RESID 129 (R): HA 4.244 4.244 3.990 0.254 RESID 129 (R): C 177.870 177.870 177.669 0.201 RESID 129 (R): CA 57.520 57.520 58.529 -1.009 RESID 129 (R): CB 29.070 29.070 29.198 -0.128 RESID 129 (R): H 8.187 8.187 8.125 0.062 RESID 130 (M): N 115.476 115.476 117.566 -2.090 RESID 130 (M): HA 4.076 4.076 3.997 0.079 RESID 130 (M): C 174.890 174.890 176.088 -1.198 RESID 130 (M): CA 55.880 55.880 56.917 -1.037 RESID 130 (M): CB 31.830 31.830 32.036 -0.206 RESID 130 (M): H 7.441 7.441 7.273 0.168 RESID 131 (Y): N 118.377 118.377 117.211 1.166 RESID 131 (Y): HA 4.818 4.818 4.697 0.121 RESID 131 (Y): C 174.610 174.610 175.342 -0.732 RESID 131 (Y): CA 56.410 56.410 56.672 -0.262 RESID 131 (Y): CB 41.180 41.180 38.714 2.466 RESID 131 (Y): H 7.458 7.458 7.282 0.176 RESID 132 (K): N 115.547 115.547 121.703 -6.156 RESID 132 (K): HA 4.331 4.331 4.744 -0.413 RESID 132 (K): C 174.910 174.910 176.086 -1.176 RESID 132 (K): CA 54.940 54.940 56.535 -1.595 RESID 132 (K): CB 33.960 33.960 33.331 0.629 RESID 132 (K): H 8.515 8.515 8.823 -0.308 RESID 133 (S): N 109.450 109.450 113.503 -4.053 RESID 133 (S): HA 3.386 3.386 3.751 -0.365 RESID 133 (S): C 173.020 173.020 173.694 -0.674 RESID 133 (S): CA 55.890 55.890 55.235 0.655 RESID 133 (S): CB 65.880 65.880 64.261 1.619 RESID 133 (S): H 6.309 6.309 7.651 -1.342 RESID 134 (Y): N 118.207 118.207 124.901 -6.694 RESID 134 (Y): HA 4.124 4.124 3.917 0.207 RESID 134 (Y): C 178.240 178.240 176.265 1.975 RESID 134 (Y): CA 62.280 62.280 59.832 2.448 RESID 134 (Y): CB 37.580 37.580 37.458 0.122 RESID 134 (Y): H 8.096 8.096 8.185 -0.089 RESID 135 (D): HA 4.375 4.375 3.659 0.716 RESID 135 (D): C 178.480 178.480 177.324 1.156 RESID 135 (D): CA 57.490 57.490 56.718 0.772 RESID 135 (D): CB 40.200 40.200 39.898 0.302 RESID 136 (E): N 119.614 119.614 119.291 0.323 RESID 136 (E): HA 3.995 3.995 3.937 0.058 RESID 136 (E): C 179.910 179.910 178.638 1.272 RESID 136 (E): CA 59.450 59.450 58.733 0.718 RESID 136 (E): CB 30.680 30.680 28.823 1.857 RESID 136 (E): H 7.486 7.486 8.388 -0.902 RESID 137 (L): N 120.713 120.713 122.687 -1.974 RESID 137 (L): HA 3.458 3.458 3.635 -0.177 RESID 137 (L): C 177.670 177.670 178.293 -0.623 RESID 137 (L): CA 57.720 57.720 58.367 -0.647 RESID 137 (L): CB 41.520 41.520 42.179 -0.659 RESID 137 (L): H 7.701 7.701 8.144 -0.443 RESID 138 (S): N 114.723 114.723 114.976 -0.253 RESID 138 (S): HA 4.017 4.017 3.914 0.103 RESID 138 (S): C 177.685 177.685 176.856 0.829 RESID 138 (S): CA 62.550 62.550 62.122 0.428 RESID 138 (S): H 8.792 8.792 8.464 0.328 RESID 139 (N): N 119.177 119.177 120.023 -0.846 RESID 139 (N): HA 4.378 4.378 4.413 -0.035 RESID 139 (N): C 177.141 177.141 177.023 0.118 RESID 139 (N): CA 56.490 56.490 56.217 0.273 RESID 139 (N): CB 38.750 38.750 38.441 0.309 RESID 139 (N): H 7.670 7.670 7.923 -0.253 RESID 140 (A): N 122.872 122.872 122.962 -0.090 RESID 140 (A): HA 4.183 4.183 3.946 0.237 RESID 140 (A): C 181.080 181.080 179.787 1.293 RESID 140 (A): CA 55.290 55.290 54.998 0.292 RESID 140 (A): CB 18.420 18.420 17.905 0.515 RESID 140 (A): H 7.728 7.728 8.316 -0.588 RESID 141 (L): N 118.281 118.281 118.844 -0.563 RESID 141 (L): HA 4.135 4.135 4.019 0.116 RESID 141 (L): C 178.750 178.750 178.773 -0.023 RESID 141 (L): CA 57.920 57.920 57.853 0.067 RESID 141 (L): CB 41.670 41.670 40.958 0.712 RESID 141 (L): H 8.666 8.666 8.460 0.206 RESID 142 (S): N 113.847 113.847 114.815 -0.968 RESID 142 (S): HA 3.812 3.812 3.824 -0.012 RESID 142 (S): C 176.751 176.751 176.969 -0.218 RESID 142 (S): CA 61.100 61.100 61.679 -0.579 RESID 142 (S): CB 62.470 62.470 62.673 -0.203 RESID 142 (S): H 8.056 8.056 8.058 -0.002 RESID 143 (N): N 118.644 118.644 120.058 -1.414 RESID 143 (N): HA 4.575 4.575 4.613 -0.038 RESID 143 (N): C 177.294 177.294 177.841 -0.547 RESID 143 (N): CA 55.410 55.410 55.622 -0.212 RESID 143 (N): CB 39.080 39.080 38.607 0.473 RESID 143 (N): H 7.667 7.667 8.269 -0.602 RESID 144 (M): N 118.846 118.846 120.048 -1.202 RESID 144 (M): HA 4.104 4.104 4.213 -0.108 RESID 144 (M): C 176.950 176.950 178.748 -1.798 RESID 144 (M): CA 58.520 58.520 59.779 -1.260 RESID 144 (M): CB 34.110 34.110 32.871 1.239 RESID 144 (M): H 7.990 7.990 8.515 -0.525 RESID 145 (F): N 117.300 117.300 118.924 -1.624 RESID 145 (F): HA 4.626 4.626 4.306 0.320 RESID 145 (F): CA 59.540 59.540 60.549 -1.009 RESID 145 (F): CB 39.550 39.550 38.037 1.513 RESID 145 (F): H 7.940 7.940 9.129 -1.189 RESID 147 (S): HA 4.307 4.307 4.282 0.025 RESID 147 (S): C 175.150 175.150 177.203 -2.053 RESID 147 (S): CA 60.140 60.140 61.096 -0.956 RESID 147 (S): CB 62.920 62.920 63.251 -0.331 RESID 148 (F): N 120.870 120.870 122.271 -1.401 RESID 148 (F): HA 4.614 4.614 4.251 0.363 RESID 148 (F): C 176.465 176.465 176.651 -0.186 RESID 148 (F): CA 58.970 58.970 60.949 -1.979 RESID 148 (F): CB 39.460 39.460 39.253 0.207 RESID 148 (F): H 7.904 7.904 8.501 -0.597 RESID 149 (T): N 112.117 112.117 113.280 -1.163 RESID 149 (T): HA 4.567 4.567 4.051 0.516 RESID 149 (T): CA 62.610 62.610 62.586 0.024 RESID 149 (T): CB 69.690 69.690 69.252 0.438 RESID 149 (T): H 7.948 7.948 7.848 0.100 RESID 150 (M): N 120.760 120.760 122.606 -1.846 RESID 150 (M): C 176.360 176.360 174.545 1.815 RESID 150 (M): CA 56.440 56.440 55.352 1.088 RESID 150 (M): H 8.117 8.117 7.491 0.626 RESID 151 (G): C 173.990 173.990 172.622 1.368 RESID 151 (G): CA 45.410 45.410 44.651 0.759 RESID 152 (K): N 120.290 120.290 119.479 0.811 RESID 152 (K): HA 4.267 4.267 3.997 0.270 RESID 152 (K): C 176.328 176.328 176.100 0.228 RESID 152 (K): CA 56.170 56.170 56.912 -0.742 RESID 152 (K): CB 33.060 33.060 32.620 0.440 RESID 152 (K): H 8.022 8.022 8.278 -0.256 RESID 153 (H): N 120.620 120.620 117.530 3.090 RESID 153 (H): HA 4.457 4.457 4.778 -0.321 RESID 153 (H): C 176.610 176.610 174.703 1.907 RESID 153 (H): CA 55.940 55.940 55.471 0.469 RESID 153 (H): CB 32.920 32.920 30.627 2.293 RESID 153 (H): H 8.339 8.339 7.860 0.479 RESID 154 (G): N 109.040 109.040 111.198 -2.158 RESID 154 (G): C 174.030 174.030 174.467 -0.437 RESID 154 (G): CA 45.500 45.500 45.016 0.484 RESID 154 (G): H 8.131 8.131 8.534 -0.403 RESID 155 (G): C 174.370 174.370 175.424 -1.054 RESID 155 (G): CA 45.438 45.438 45.803 -0.365 RESID 156 (E): N 120.753 120.753 118.290 2.463 RESID 156 (E): HA 4.263 4.263 4.006 0.257 RESID 156 (E): C 176.850 176.850 176.465 0.385 RESID 156 (E): CA 57.000 57.000 57.863 -0.863 RESID 156 (E): CB 30.150 30.150 28.783 1.367 RESID 156 (E): H 8.435 8.435 8.578 -0.143 RESID 157 (E): N 121.287 121.287 118.726 2.561 RESID 157 (E): HA 4.195 4.195 4.147 0.048 RESID 157 (E): C 177.050 177.050 176.855 0.195 RESID 157 (E): CA 57.260 57.260 56.228 1.032 RESID 157 (E): CB 29.960 29.960 28.872 1.088 RESID 157 (E): H 8.612 8.612 8.059 0.553 RESID 158 (G): N 109.340 109.340 105.374 3.966 RESID 158 (G): C 174.230 174.230 175.374 -1.144 RESID 158 (G): CA 45.410 45.410 45.440 -0.030 RESID 158 (G): H 8.358 8.358 8.084 0.274 RESID 159 (M): N 119.686 119.686 120.486 -0.800 RESID 159 (M): HA 4.495 4.495 4.300 0.195 RESID 159 (M): C 176.290 176.290 177.457 -1.167 RESID 159 (M): CA 55.630 55.630 58.508 -2.878 RESID 159 (M): CB 32.930 32.930 32.139 0.791 RESID 159 (M): H 8.075 8.075 7.797 0.278 RESID 160 (I): N 121.601 121.601 111.772 9.829 RESID 160 (I): HA 4.056 4.056 4.371 -0.315 RESID 160 (I): C 175.770 175.770 176.540 -0.770 RESID 160 (I): CA 61.500 61.500 62.932 -1.432 RESID 160 (I): CB 38.760 38.760 38.741 0.019 RESID 160 (I): H 8.103 8.103 7.378 0.725 RESID 161 (D): N 123.441 123.441 119.823 3.618 RESID 161 (D): HA 4.601 4.601 4.777 -0.176 RESID 161 (D): C 176.330 176.330 177.075 -0.745 RESID 161 (D): CA 54.270 54.270 55.427 -1.157 RESID 161 (D): CB 41.020 41.020 41.732 -0.712 RESID 161 (D): H 8.308 8.308 7.888 0.420 RESID 162 (F): N 120.739 120.739 119.712 1.027 RESID 162 (F): HA 4.477 4.477 4.911 -0.434 RESID 162 (F): C 176.250 176.250 175.411 0.839 RESID 162 (F): CA 58.840 58.840 59.308 -0.468 RESID 162 (F): CB 39.180 39.180 41.105 -1.925 RESID 162 (F): H 8.120 8.120 8.523 -0.403 RESID 163 (M): N 119.679 119.679 114.899 4.780 RESID 163 (M): HA 4.318 4.318 4.448 -0.130 RESID 163 (M): C 176.360 176.360 177.701 -1.341 RESID 163 (M): CA 56.250 56.250 55.876 0.374 RESID 163 (M): CB 32.050 32.050 32.190 -0.140 RESID 163 (M): H 8.238 8.238 7.883 0.355 RESID 164 (N): N 118.520 118.520 119.116 -0.596 RESID 164 (N): HA 4.600 4.600 4.408 0.192 RESID 164 (N): C 175.490 175.490 176.551 -1.061 RESID 164 (N): CA 53.950 53.950 56.826 -2.876 RESID 164 (N): CB 38.830 38.830 38.545 0.285 RESID 164 (N): H 8.106 8.106 8.148 -0.042 RESID 165 (E): N 120.721 120.721 118.227 2.494 RESID 165 (E): HA 4.171 4.171 4.056 0.115 RESID 165 (E): C 176.863 176.863 178.676 -1.813 RESID 165 (E): CA 57.540 57.540 59.217 -1.677 RESID 165 (E): CB 30.010 30.010 29.049 0.961 RESID 165 (E): H 8.363 8.363 8.107 0.256 RESID 166 (R): N 120.810 120.810 119.466 1.344 RESID 166 (R): HA 4.216 4.216 4.077 0.139 RESID 166 (R): C 176.650 176.650 178.273 -1.623 RESID 166 (R): CA 56.920 56.920 58.367 -1.447 RESID 166 (R): CB 30.240 30.240 29.554 0.686 RESID 166 (R): H 8.204 8.204 8.036 0.168 RESID 167 (K): N 121.032 121.032 121.006 0.026 RESID 167 (K): HA 4.247 4.247 4.012 0.235 RESID 167 (K): C 176.970 176.970 178.350 -1.380 RESID 167 (K): CA 56.910 56.910 60.352 -3.442 RESID 167 (K): CB 32.710 32.710 32.066 0.644 RESID 167 (K): H 8.165 8.165 7.621 0.544 RESID 168 (L): N 121.735 121.735 118.340 3.395 RESID 168 (L): HA 4.242 4.242 4.005 0.237 RESID 168 (L): C 177.810 177.810 179.326 -1.516 RESID 168 (L): CA 56.230 56.230 57.767 -1.537 RESID 168 (L): CB 41.920 41.920 41.813 0.107 RESID 168 (L): H 8.134 8.134 7.690 0.444 RESID 169 (M): N 118.827 118.827 117.903 0.924 RESID 169 (M): HA 4.370 4.370 4.007 0.363 RESID 169 (M): C 176.250 176.250 178.533 -2.283 RESID 169 (M): CA 56.220 56.220 59.422 -3.201 RESID 169 (M): CB 32.680 32.680 32.303 0.377 RESID 169 (M): H 8.166 8.166 7.510 0.656 RESID 170 (D): N 120.092 120.092 120.665 -0.573 RESID 170 (D): HA 4.560 4.560 4.418 0.142 RESID 170 (D): C 176.460 176.460 178.974 -2.514 RESID 170 (D): CA 55.080 55.080 57.606 -2.526 RESID 170 (D): CB 40.960 40.960 40.946 0.014 RESID 170 (D): H 8.103 8.103 8.688 -0.585 RESID 171 (L): N 121.430 121.430 120.575 0.855 RESID 171 (L): HA 4.276 4.276 4.072 0.204 RESID 171 (L): C 177.690 177.690 179.068 -1.378 RESID 171 (L): CA 55.750 55.750 58.238 -2.488 RESID 171 (L): CB 42.300 42.300 42.555 -0.255 RESID 171 (L): H 7.978 7.978 8.458 -0.480 RESID 172 (V): N 119.177 119.177 115.378 3.799 RESID 172 (V): HA 3.951 3.951 3.715 0.236 RESID 172 (V): C 176.170 176.170 178.449 -2.279 RESID 172 (V): CA 63.200 63.200 66.365 -3.165 RESID 172 (V): CB 32.450 32.450 31.108 1.342 RESID 172 (V): H 7.961 7.961 7.916 0.045 RESID 173 (N): N 120.385 120.385 118.958 1.427 RESID 173 (N): HA 4.636 4.636 4.508 0.128 RESID 173 (N): C 175.410 175.410 177.066 -1.656 RESID 173 (N): CA 53.490 53.490 55.586 -2.096 RESID 173 (N): CB 38.900 38.900 38.724 0.176 RESID 173 (N): H 8.314 8.314 8.715 -0.401 RESID 174 (S): N 115.710 115.710 115.860 -0.150 RESID 174 (S): HA 4.325 4.325 4.676 -0.351 RESID 174 (S): C 174.030 174.030 174.466 -0.436 RESID 174 (S): CA 58.800 58.800 56.127 2.673 RESID 174 (S): CB 63.730 63.730 62.566 1.163 RESID 174 (S): H 8.095 8.095 8.532 -0.437 RESID 175 (W): N 122.048 122.048 124.570 -2.522 RESID 175 (W): HA 4.790 4.790 4.684 0.106 RESID 175 (W): C 175.660 175.660 175.876 -0.216 RESID 175 (W): CA 57.240 57.240 58.710 -1.470 RESID 175 (W): CB 29.440 29.440 29.136 0.304 RESID 175 (W): H 7.990 7.990 7.726 0.264 RESID 176 (D): N 122.594 122.594 119.154 3.440 RESID 176 (D): HA 4.620 4.620 4.464 0.156 RESID 176 (D): C 175.110 175.110 175.679 -0.569 RESID 176 (D): CA 54.080 54.080 55.043 -0.963 RESID 176 (D): CB 40.600 40.600 41.223 -0.623 RESID 176 (D): H 8.115 8.115 8.003 0.112 RESID 177 (Y): N 117.300 117.300 119.675 -2.375 RESID 177 (Y): HA 4.815 4.815 4.549 0.266 RESID 177 (Y): C 174.950 174.950 174.565 0.385 RESID 177 (Y): CA 57.240 57.240 57.871 -0.631 RESID 177 (Y): CB 41.000 41.000 40.192 0.808 RESID 177 (Y): H 7.045 7.045 7.800 -0.755 RESID 178 (V): N 120.189 120.189 118.344 1.845 RESID 178 (V): HA 4.660 4.660 4.488 0.172 RESID 178 (V): C 174.880 174.880 173.578 1.302 RESID 178 (V): CA 58.720 58.720 57.562 1.158 RESID 178 (V): CB 35.020 35.020 33.737 1.283 RESID 178 (V): H 9.283 9.283 7.868 1.415 RESID 179 (P): HA 5.216 5.216 4.557 0.659 RESID 179 (P): C 175.260 175.260 175.843 -0.583 RESID 179 (P): CA 62.400 62.400 64.045 -1.645 RESID 179 (P): CB 31.300 31.300 31.845 -0.545 RESID 180 (S): N 121.727 121.727 117.393 4.334 RESID 180 (S): HA 5.673 5.673 5.581 0.092 RESID 180 (S): C 172.380 172.380 173.217 -0.837 RESID 180 (S): CA 57.200 57.200 57.302 -0.102 RESID 180 (S): CB 67.500 67.500 66.865 0.635 RESID 180 (S): H 9.473 9.473 8.213 1.260 RESID 181 (Y): N 120.791 120.791 121.360 -0.569 RESID 181 (Y): HA 5.823 5.823 5.229 0.594 RESID 181 (Y): C 170.720 170.720 173.467 -2.747 RESID 181 (Y): CA 55.720 55.720 55.811 -0.091 RESID 181 (Y): CB 42.660 42.660 41.367 1.293 RESID 181 (Y): H 10.038 10.038 9.486 0.552 RESID 182 (E): N 123.435 123.435 121.335 2.100 RESID 182 (E): HA 3.771 3.771 4.428 -0.657 RESID 182 (E): C 176.220 176.220 175.824 0.396 RESID 182 (E): CA 52.820 52.820 53.609 -0.789 RESID 182 (E): CB 31.480 31.480 32.207 -0.727 RESID 182 (E): H 7.688 7.688 8.837 -1.149 RESID 183 (N): N 125.467 125.467 124.489 0.978 RESID 183 (N): HA 5.245 5.245 4.795 0.450 RESID 183 (N): C 177.730 177.730 176.076 1.654 RESID 183 (N): CA 50.570 50.570 51.895 -1.325 RESID 183 (N): CB 39.530 39.530 40.189 -0.659 RESID 183 (N): H 8.344 8.344 7.726 0.618 RESID 184 (K): N 117.274 117.274 116.927 0.347 RESID 184 (K): HA 3.884 3.884 3.890 -0.006 RESID 184 (K): C 176.600 176.600 176.747 -0.147 RESID 184 (K): CA 58.990 58.990 59.278 -0.288 RESID 184 (K): CB 32.080 32.080 31.633 0.447 RESID 184 (K): H 8.111 8.111 8.440 -0.329 RESID 185 (D): N 117.703 117.703 118.455 -0.752 RESID 185 (D): HA 4.665 4.665 4.401 0.264 RESID 185 (D): C 176.030 176.030 176.976 -0.946 RESID 185 (D): CA 54.650 54.650 54.426 0.224 RESID 185 (D): CB 41.540 41.540 40.683 0.857 RESID 185 (D): H 7.415 7.415 7.612 -0.197 RESID 186 (G): N 107.505 107.505 107.433 0.072 RESID 186 (G): C 173.700 173.700 173.288 0.412 RESID 186 (G): CA 45.170 45.170 44.625 0.545 RESID 186 (G): H 8.061 8.061 8.654 -0.593 RESID 187 (N): N 118.100 118.100 117.711 0.389 RESID 187 (N): HA 4.937 4.937 4.563 0.374 RESID 187 (N): C 173.730 173.730 174.616 -0.886 RESID 187 (N): CA 52.180 52.180 52.006 0.174 RESID 187 (N): CB 40.390 40.390 39.962 0.428 RESID 187 (N): H 7.548 7.548 8.574 -1.026 RESID 188 (W): N 121.730 121.730 121.505 0.225 RESID 188 (W): HA 5.152 5.152 4.950 0.202 RESID 188 (W): C 176.260 176.260 176.246 0.014 RESID 188 (W): CA 56.840 56.840 56.449 0.391 RESID 188 (W): CB 29.820 29.820 31.057 -1.237 RESID 188 (W): H 8.536 8.536 8.122 0.414 RESID 189 (M): N 122.532 122.532 120.209 2.323 RESID 189 (M): HA 4.760 4.760 4.886 -0.126 RESID 189 (M): C 175.420 175.420 174.608 0.812 RESID 189 (M): CA 53.290 53.290 53.016 0.274 RESID 189 (M): CB 35.040 35.040 37.122 -2.082 RESID 189 (M): H 9.013 9.013 9.113 -0.100 RESID 190 (L): N 121.676 121.676 123.174 -1.498 RESID 190 (L): HA 4.631 4.631 4.532 0.099 RESID 190 (L): C 177.510 177.510 177.776 -0.266 RESID 190 (L): CA 55.210 55.210 55.606 -0.396 RESID 190 (L): CB 41.670 41.670 42.011 -0.341 RESID 190 (L): H 8.566 8.566 8.617 -0.051 RESID 191 (V): N 121.066 121.066 125.895 -4.829 RESID 191 (V): HA 3.686 3.686 3.890 -0.204 RESID 191 (V): C 176.318 176.318 177.138 -0.820 RESID 191 (V): CA 64.830 64.830 64.990 -0.160 RESID 191 (V): CB 32.090 32.090 32.390 -0.300 RESID 191 (V): H 7.817 7.817 8.665 -0.848 RESID 192 (G): N 114.920 114.920 115.489 -0.569 RESID 192 (G): C 174.350 174.350 174.509 -0.159 RESID 192 (G): CA 43.470 43.470 45.303 -1.833 RESID 192 (G): H 8.748 8.748 8.512 0.236 RESID 193 (D): N 121.601 121.601 121.481 0.120 RESID 193 (D): HA 4.329 4.329 4.517 -0.188 RESID 193 (D): C 175.690 175.690 176.853 -1.163 RESID 193 (D): CA 56.310 56.310 56.163 0.147 RESID 193 (D): CB 40.610 40.610 41.834 -1.224 RESID 193 (D): H 8.367 8.367 8.476 -0.109 RESID 194 (V): N 112.065 112.065 116.302 -4.237 RESID 194 (V): HA 5.003 5.003 4.647 0.356 RESID 194 (V): C 174.080 174.080 173.608 0.472 RESID 194 (V): CA 58.350 58.350 59.146 -0.796 RESID 194 (V): CB 32.930 32.930 32.018 0.912 RESID 194 (V): H 7.377 7.377 7.732 -0.355 RESID 195 (P): HA 4.711 4.711 4.495 0.216 RESID 195 (P): C 176.920 176.920 177.701 -0.781 RESID 195 (P): CA 63.660 63.660 62.938 0.722 RESID 195 (P): CB 33.210 33.210 32.507 0.703 RESID 196 (W): N 124.195 124.195 126.203 -2.008 RESID 196 (W): HA 4.199 4.199 4.336 -0.137 RESID 196 (W): C 172.670 172.670 175.718 -3.048 RESID 196 (W): CA 61.970 61.970 61.079 0.891 RESID 196 (W): CB 26.790 26.790 27.953 -1.163 RESID 196 (W): H 9.414 9.414 8.785 0.629 RESID 197 (P): HA 4.011 4.011 4.051 -0.040 RESID 197 (P): C 179.220 179.220 178.536 0.684 RESID 197 (P): CA 66.040 66.040 65.696 0.344 RESID 197 (P): CB 30.620 30.620 31.127 -0.507 RESID 198 (M): N 114.813 114.813 117.299 -2.486 RESID 198 (M): HA 4.240 4.240 4.255 -0.015 RESID 198 (M): C 178.600 178.600 178.281 0.319 RESID 198 (M): CA 57.610 57.610 57.533 0.077 RESID 198 (M): CB 32.580 32.580 32.145 0.435 RESID 198 (M): H 6.956 6.956 7.382 -0.426 RESID 199 (F): N 124.744 124.744 122.019 2.725 RESID 199 (F): HA 3.752 3.752 3.909 -0.157 RESID 199 (F): C 176.220 176.220 177.893 -1.673 RESID 199 (F): CA 60.440 60.440 61.534 -1.094 RESID 199 (F): CB 39.420 39.420 39.080 0.340 RESID 199 (F): H 7.852 7.852 8.609 -0.757 RESID 200 (V): N 117.581 117.581 116.753 0.828 RESID 200 (V): HA 2.725 2.725 3.358 -0.633 RESID 200 (V): C 176.940 176.940 176.610 0.330 RESID 200 (V): CA 66.010 66.010 64.930 1.080 RESID 200 (V): CB 31.020 31.020 31.273 -0.253 RESID 200 (V): H 7.538 7.538 7.869 -0.331 RESID 201 (D): N 114.814 114.814 117.602 -2.788 RESID 201 (D): HA 4.419 4.419 4.412 0.007 RESID 201 (D): C 177.150 177.150 178.093 -0.943 RESID 201 (D): CA 56.140 56.140 56.270 -0.131 RESID 201 (D): CB 42.100 42.100 41.944 0.156 RESID 201 (D): H 6.829 6.829 7.517 -0.688 RESID 202 (T): N 107.956 107.956 112.201 -4.245 RESID 202 (T): HA 4.409 4.409 4.094 0.315 RESID 202 (T): C 173.950 173.950 175.972 -2.022 RESID 202 (T): CA 61.910 61.910 63.846 -1.936 RESID 202 (T): CB 71.870 71.870 68.598 3.272 RESID 202 (T): H 7.317 7.317 8.383 -1.066 RESID 203 (C): N 122.140 122.140 122.453 -0.313 RESID 203 (C): HA 4.061 4.061 4.075 -0.014 RESID 203 (C): C 174.570 174.570 174.798 -0.228 RESID 203 (C): CA 60.400 60.400 60.985 -0.585 RESID 203 (C): CB 26.460 26.460 25.640 0.820 RESID 203 (C): H 7.741 7.741 7.736 0.005 RESID 204 (K): N 127.007 127.007 122.962 4.045 RESID 204 (K): HA 4.529 4.529 4.387 0.142 RESID 204 (K): C 174.500 174.500 176.487 -1.987 RESID 204 (K): CA 56.450 56.450 57.304 -0.854 RESID 204 (K): CB 34.080 34.080 34.575 -0.495 RESID 204 (K): H 9.397 9.397 8.462 0.935 RESID 205 (R): N 116.293 116.293 118.276 -1.983 RESID 205 (R): HA 4.742 4.742 4.656 0.086 RESID 205 (R): C 173.430 173.430 173.289 0.141 RESID 205 (R): CA 56.330 56.330 55.422 0.908 RESID 205 (R): CB 33.650 33.650 33.390 0.260 RESID 205 (R): H 7.618 7.618 7.516 0.102 RESID 206 (L): N 121.938 121.938 126.841 -4.903 RESID 206 (L): HA 5.587 5.587 5.055 0.532 RESID 206 (L): C 175.560 175.560 174.169 1.391 RESID 206 (L): CA 54.590 54.590 54.489 0.101 RESID 206 (L): CB 48.280 48.280 46.027 2.253 RESID 206 (L): H 8.970 8.970 8.750 0.220 RESID 207 (R): N 123.937 123.937 123.487 0.450 RESID 207 (R): HA 5.171 5.171 5.247 -0.076 RESID 207 (R): C 174.620 174.620 173.800 0.820 RESID 207 (R): CA 54.770 54.770 54.188 0.582 RESID 207 (R): CB 35.230 35.230 33.817 1.413 RESID 207 (R): H 9.493 9.493 8.277 1.216 RESID 208 (L): N 128.458 128.458 122.630 5.828 RESID 208 (L): HA 4.717 4.717 4.781 -0.064 RESID 208 (L): C 174.230 174.230 175.173 -0.943 RESID 208 (L): CA 54.370 54.370 53.623 0.747 RESID 208 (L): CB 41.210 41.210 44.789 -3.579 RESID 208 (L): H 9.097 9.097 7.967 1.130 RESID 209 (M): N 123.141 123.141 124.306 -1.165 RESID 209 (M): HA 4.632 4.632 4.462 0.170 RESID 209 (M): C 175.320 175.320 175.171 0.149 RESID 209 (M): CA 54.090 54.090 54.507 -0.417 RESID 209 (M): CB 35.800 35.800 30.930 4.870 RESID 209 (M): H 8.396 8.396 8.592 -0.196 RESID 210 (K): N 123.892 123.892 123.612 0.280 RESID 210 (K): HA 3.922 3.922 4.643 -0.721 RESID 210 (K): C 177.680 177.680 177.133 0.547 RESID 210 (K): CA 56.710 56.710 55.292 1.418 RESID 210 (K): CB 32.750 32.750 35.415 -2.665 RESID 210 (K): H 9.029 9.029 8.480 0.549 RESID 211 (G): N 112.179 112.179 112.840 -0.661 RESID 211 (G): C 174.650 174.650 175.152 -0.502 RESID 211 (G): CA 46.450 46.450 46.243 0.207 RESID 211 (G): H 8.277 8.277 8.653 -0.376 RESID 212 (S): N 114.048 114.048 117.004 -2.956 RESID 212 (S): HA 4.259 4.259 4.360 -0.101 RESID 212 (S): C 174.810 174.810 176.151 -1.341 RESID 212 (S): CA 58.990 58.990 59.876 -0.886 RESID 212 (S): CB 63.390 63.390 62.366 1.024 RESID 212 (S): H 8.160 8.160 8.022 0.138 RESID 213 (D): N 121.457 121.457 122.444 -0.987 RESID 213 (D): HA 4.593 4.593 4.351 0.242 RESID 213 (D): C 176.150 176.150 176.760 -0.610 RESID 213 (D): CA 54.750 54.750 56.505 -1.755 RESID 213 (D): CB 41.230 41.230 39.316 1.915 RESID 213 (D): H 7.979 7.979 7.903 0.076 RESID 214 (A): N 123.338 123.338 119.618 3.720 RESID 214 (A): HA 4.261 4.261 4.331 -0.070 RESID 214 (A): C 177.420 177.420 177.617 -0.197 RESID 214 (A): CA 52.630 52.630 53.205 -0.575 RESID 214 (A): CB 19.210 19.210 19.751 -0.541 RESID 214 (A): H 7.904 7.904 7.339 0.565 RESID 215 (I): N 118.593 118.593 117.604 0.989 RESID 215 (I): HA 4.057 4.057 4.247 -0.190 RESID 215 (I): C 176.550 176.550 177.271 -0.721 RESID 215 (I): CA 61.650 61.650 62.010 -0.360 RESID 215 (I): CB 38.510 38.510 39.277 -0.767 RESID 215 (I): H 7.709 7.709 7.899 -0.190 RESID 216 (G): N 112.445 112.445 108.961 3.484 RESID 216 (G): C 173.280 173.280 173.675 -0.395 RESID 216 (G): CA 45.330 45.330 44.973 0.357 RESID 216 (G): H 8.297 8.297 8.486 -0.189 N HA C CA CB H RESID 108 (E): 5.337 0.331 0.971 -0.109 1.383 0.023 RESID 109 (A): 6.450 0.086 1.356 0.193 -0.020 0.252 RESID 110 (A): 1.321 -0.133 2.102 0.564 -0.232 0.262 RESID 111 (A): 1.223 0.250 1.563 0.106 -2.471 1.057 RESID 112 (F): -2.278 -0.309 2.939 0.941 -2.129 -0.697 RESID 113 (V): -2.023 -0.346 -0.900 -0.588 0.691 0.283 RESID 114 (K): -4.132 0.390 -0.349 -1.075 0.741 0.490 RESID 115 (V): 0.825 0.103 -0.568 -1.104 1.382 0.380 RESID 116 (S): -1.624 -0.003 -0.703 0.449 1.308 0.084 RESID 117 (M): -2.111 0.072 0.711 -0.683 0.260 0.711 RESID 118 (D): 1.389 -0.242 -0.701 0.717 -1.970 0.536 RESID 119 (G): ----- ----- -0.319 0.394 ----- ----- RESID 120 (A): -3.267 0.122 1.994 -1.827 1.239 0.072 RESID 121 (P): ----- 0.147 ----- -0.873 2.365 ----- RESID 122 (Y): ----- 0.308 0.324 -1.547 -2.183 ----- RESID 123 (L): -2.582 0.369 ----- -0.079 0.053 0.498 RESID 124 (R): -3.663 ----- 0.962 -1.597 -0.773 0.334 RESID 125 (K): -2.973 0.390 -0.510 0.603 0.867 0.100 RESID 126 (I): -1.900 0.135 -1.070 0.751 -0.238 0.456 RESID 127 (D): -2.235 -0.540 1.140 -1.318 -0.831 -0.338 RESID 128 (L): 0.009 -0.162 0.847 1.071 0.273 0.191 RESID 129 (R): -4.332 0.254 0.201 -1.009 -0.128 0.062 RESID 130 (M): -2.090 0.079 -1.198 -1.037 -0.206 0.168 RESID 131 (Y): 1.166 0.121 -0.732 -0.262 2.466 0.176 RESID 132 (K): -6.156 -0.413 -1.176 -1.595 0.629 -0.308 RESID 133 (S): -4.053 -0.365 -0.674 0.655 1.619 -1.342 RESID 134 (Y): -6.694 0.207 1.975 2.448 0.122 -0.089 RESID 135 (D): ----- 0.716 1.156 0.772 0.302 ----- RESID 136 (E): 0.323 0.058 1.272 0.718 1.857 -0.902 RESID 137 (L): -1.974 -0.177 -0.623 -0.647 -0.659 -0.443 RESID 138 (S): -0.253 0.103 0.829 0.428 ----- 0.328 RESID 139 (N): -0.846 -0.035 0.118 0.273 0.309 -0.253 RESID 140 (A): -0.090 0.237 1.293 0.292 0.515 -0.588 RESID 141 (L): -0.563 0.116 -0.023 0.067 0.712 0.206 RESID 142 (S): -0.968 -0.012 -0.218 -0.579 -0.203 -0.002 RESID 143 (N): -1.414 -0.038 -0.547 -0.212 0.473 -0.602 RESID 144 (M): -1.202 -0.108 -1.798 -1.260 1.239 -0.525 RESID 145 (F): -1.624 0.320 ----- -1.009 1.513 -1.189 RESID 147 (S): ----- 0.025 -2.053 -0.956 -0.331 ----- RESID 148 (F): -1.401 0.363 -0.186 -1.979 0.207 -0.597 RESID 149 (T): -1.163 0.516 ----- 0.024 0.438 0.100 RESID 150 (M): -1.846 ----- 1.815 1.088 ----- 0.626 RESID 151 (G): ----- ----- 1.368 0.759 ----- ----- RESID 152 (K): 0.811 0.270 0.228 -0.742 0.440 -0.256 RESID 153 (H): 3.090 -0.321 1.907 0.469 2.293 0.479 RESID 154 (G): -2.158 ----- -0.437 0.484 ----- -0.403 RESID 155 (G): ----- ----- -1.054 -0.365 ----- ----- RESID 156 (E): 2.463 0.257 0.385 -0.863 1.367 -0.143 RESID 157 (E): 2.561 0.048 0.195 1.032 1.088 0.553 RESID 158 (G): 3.966 ----- -1.144 -0.030 ----- 0.274 RESID 159 (M): -0.800 0.195 -1.167 -2.878 0.791 0.278 RESID 160 (I): 9.829 -0.315 -0.770 -1.432 0.019 0.725 RESID 161 (D): 3.618 -0.176 -0.745 -1.157 -0.712 0.420 RESID 162 (F): 1.027 -0.434 0.839 -0.468 -1.925 -0.403 RESID 163 (M): 4.780 -0.130 -1.341 0.374 -0.140 0.355 RESID 164 (N): -0.596 0.192 -1.061 -2.876 0.285 -0.042 RESID 165 (E): 2.494 0.115 -1.813 -1.677 0.961 0.256 RESID 166 (R): 1.344 0.139 -1.623 -1.447 0.686 0.168 RESID 167 (K): 0.026 0.235 -1.380 -3.442 0.644 0.544 RESID 168 (L): 3.395 0.237 -1.516 -1.537 0.107 0.444 RESID 169 (M): 0.924 0.363 -2.283 -3.201 0.377 0.656 RESID 170 (D): -0.573 0.142 -2.514 -2.526 0.014 -0.585 RESID 171 (L): 0.855 0.204 -1.378 -2.488 -0.255 -0.480 RESID 172 (V): 3.799 0.236 -2.279 -3.165 1.342 0.045 RESID 173 (N): 1.427 0.128 -1.656 -2.096 0.176 -0.401 RESID 174 (S): -0.150 -0.351 -0.436 2.673 1.163 -0.437 RESID 175 (W): -2.522 0.106 -0.216 -1.470 0.304 0.264 RESID 176 (D): 3.440 0.156 -0.569 -0.963 -0.623 0.112 RESID 177 (Y): -2.375 0.266 0.385 -0.631 0.808 -0.755 RESID 178 (V): 1.845 0.172 1.302 1.158 1.283 1.415 RESID 179 (P): ----- 0.659 -0.583 -1.645 -0.545 ----- RESID 180 (S): 4.334 0.092 -0.837 -0.102 0.635 1.260 RESID 181 (Y): -0.569 0.594 -2.747 -0.091 1.293 0.552 RESID 182 (E): 2.100 -0.657 0.396 -0.789 -0.727 -1.149 RESID 183 (N): 0.978 0.450 1.654 -1.325 -0.659 0.618 RESID 184 (K): 0.347 -0.006 -0.147 -0.288 0.447 -0.329 RESID 185 (D): -0.752 0.264 -0.946 0.224 0.857 -0.197 RESID 186 (G): 0.072 ----- 0.412 0.545 ----- -0.593 RESID 187 (N): 0.389 0.374 -0.886 0.174 0.428 -1.026 RESID 188 (W): 0.225 0.202 0.014 0.391 -1.237 0.414 RESID 189 (M): 2.323 -0.126 0.812 0.274 -2.082 -0.100 RESID 190 (L): -1.498 0.099 -0.266 -0.396 -0.341 -0.051 RESID 191 (V): -4.829 -0.204 -0.820 -0.160 -0.300 -0.848 RESID 192 (G): -0.569 ----- -0.159 -1.833 ----- 0.236 RESID 193 (D): 0.120 -0.188 -1.163 0.147 -1.224 -0.109 RESID 194 (V): -4.237 0.356 0.472 -0.796 0.912 -0.355 RESID 195 (P): ----- 0.216 -0.781 0.722 0.703 ----- RESID 196 (W): -2.008 -0.137 -3.048 0.891 -1.163 0.629 RESID 197 (P): ----- -0.040 0.684 0.344 -0.507 ----- RESID 198 (M): -2.486 -0.015 0.319 0.077 0.435 -0.426 RESID 199 (F): 2.725 -0.157 -1.673 -1.094 0.340 -0.757 RESID 200 (V): 0.828 -0.633 0.330 1.080 -0.253 -0.331 RESID 201 (D): -2.788 0.007 -0.943 -0.131 0.156 -0.688 RESID 202 (T): -4.245 0.315 -2.022 -1.936 3.272 -1.066 RESID 203 (C): -0.313 -0.014 -0.228 -0.585 0.820 0.005 RESID 204 (K): 4.045 0.142 -1.987 -0.854 -0.495 0.935 RESID 205 (R): -1.983 0.086 0.141 0.908 0.260 0.102 RESID 206 (L): -4.903 0.532 1.391 0.101 2.253 0.220 RESID 207 (R): 0.450 -0.076 0.820 0.582 1.413 1.216 RESID 208 (L): 5.828 -0.064 -0.943 0.747 -3.579 1.130 RESID 209 (M): -1.165 0.170 0.149 -0.417 4.870 -0.196 RESID 210 (K): 0.280 -0.721 0.547 1.418 -2.665 0.549 RESID 211 (G): -0.661 ----- -0.502 0.207 ----- -0.376 RESID 212 (S): -2.956 -0.101 -1.341 -0.886 1.024 0.138 RESID 213 (D): -0.987 0.242 -0.610 -1.755 1.915 0.076 RESID 214 (A): 3.720 -0.070 -0.197 -0.575 -0.541 0.565 RESID 215 (I): 0.989 -0.190 -0.721 -0.360 -0.767 -0.190 RESID 216 (G): 3.484 ----- -0.395 0.357 ----- -0.189 DATA CS_STAT_INFO N RMS: 2.819 ppm Count: 98 Average Difference: 0.088 +/- 2.832 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 111 Average Difference: -0.075 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 105 Average Difference: 0.239 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 109 Average Difference: 0.405 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 98 Average Difference: -0.269 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 98 Average Difference: -0.023 +/- 0.558 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.181 0.213 RESID 107 (P): C 177.240 177.240 177.036 0.204 RESID 107 (P): CA 63.440 63.440 63.428 0.012 RESID 107 (P): CB 32.080 32.080 31.718 0.362 RESID 108 (E): N 120.900 120.900 115.270 5.630 RESID 108 (E): HA 4.224 4.224 3.937 0.287 RESID 108 (E): C 176.160 176.160 175.063 1.097 RESID 108 (E): CA 56.640 56.640 57.323 -0.683 RESID 108 (E): CB 29.820 29.820 28.499 1.321 RESID 108 (E): H 8.619 8.619 8.698 -0.079 RESID 109 (A): N 124.933 124.933 116.011 8.922 RESID 109 (A): HA 4.235 4.235 4.237 -0.002 RESID 109 (A): C 177.000 177.000 175.415 1.585 RESID 109 (A): CA 52.330 52.330 52.104 0.226 RESID 109 (A): CB 19.410 19.410 19.705 -0.295 RESID 109 (A): H 8.177 8.177 7.709 0.468 RESID 110 (A): N 122.832 122.832 120.851 1.981 RESID 110 (A): HA 4.143 4.143 4.298 -0.155 RESID 110 (A): C 176.930 176.930 174.423 2.507 RESID 110 (A): CA 52.450 52.450 52.183 0.267 RESID 110 (A): CB 19.860 19.860 19.836 0.024 RESID 110 (A): H 8.022 8.022 7.685 0.337 RESID 111 (A): N 126.532 126.532 125.886 0.646 RESID 111 (A): HA 4.499 4.499 4.370 0.129 RESID 111 (A): C 176.030 176.030 174.795 1.235 RESID 111 (A): CA 51.310 51.310 50.809 0.501 RESID 111 (A): CB 19.380 19.380 21.735 -2.355 RESID 111 (A): H 8.447 8.447 7.542 0.905 RESID 112 (F): N 117.718 117.718 120.872 -3.154 RESID 112 (F): HA 5.243 5.243 5.314 -0.071 RESID 112 (F): C 177.190 177.190 174.249 2.941 RESID 112 (F): CA 57.880 57.880 57.138 0.742 RESID 112 (F): CB 40.400 40.400 42.263 -1.863 RESID 112 (F): H 7.892 7.892 8.421 -0.528 RESID 113 (V): N 118.379 118.379 122.247 -3.868 RESID 113 (V): HA 4.572 4.572 4.922 -0.350 RESID 113 (V): C 174.840 174.840 175.348 -0.508 RESID 113 (V): CA 60.090 60.090 61.105 -1.015 RESID 113 (V): CB 35.480 35.480 35.654 -0.174 RESID 113 (V): H 9.181 9.181 8.667 0.514 RESID 114 (K): N 122.749 122.749 126.862 -4.113 RESID 114 (K): HA 4.932 4.932 5.050 -0.118 RESID 114 (K): C 175.590 175.590 175.525 0.065 RESID 114 (K): CA 56.230 56.230 55.803 0.427 RESID 114 (K): CB 34.390 34.390 34.165 0.225 RESID 114 (K): H 8.579 8.579 8.154 0.425 RESID 115 (V): N 121.189 121.189 120.441 0.748 RESID 115 (V): HA 5.091 5.091 5.258 -0.167 RESID 115 (V): C 174.010 174.010 173.653 0.357 RESID 115 (V): CA 60.360 60.360 59.946 0.414 RESID 115 (V): CB 34.430 34.430 34.558 -0.128 RESID 115 (V): H 9.029 9.029 7.959 1.070 RESID 116 (S): N 120.227 120.227 123.341 -3.114 RESID 116 (S): HA 5.058 5.058 5.235 -0.177 RESID 116 (S): C 171.710 171.710 172.482 -0.772 RESID 116 (S): CA 56.050 56.050 55.760 0.290 RESID 116 (S): CB 66.730 66.730 65.833 0.897 RESID 116 (S): H 8.278 8.278 8.053 0.225 RESID 117 (M): N 122.634 122.634 124.554 -1.920 RESID 117 (M): HA 4.620 4.620 4.641 -0.021 RESID 117 (M): C 174.980 174.980 174.746 0.234 RESID 117 (M): CA 53.960 53.960 53.789 0.171 RESID 117 (M): CB 35.600 35.600 35.279 0.321 RESID 117 (M): H 9.327 9.327 8.609 0.718 RESID 118 (D): N 128.529 128.529 127.695 0.834 RESID 118 (D): HA 4.260 4.260 4.539 -0.279 RESID 118 (D): C 176.280 176.280 177.470 -1.190 RESID 118 (D): CA 56.300 56.300 55.543 0.757 RESID 118 (D): CB 40.030 40.030 41.350 -1.320 RESID 118 (D): H 8.371 8.371 7.973 0.398 RESID 119 (G): C 173.272 173.272 173.949 -0.677 RESID 119 (G): CA 45.300 45.300 45.167 0.133 RESID 120 (A): N 123.553 123.553 127.454 -3.901 RESID 120 (A): HA 4.665 4.665 4.509 0.156 RESID 120 (A): C 177.420 177.420 175.385 2.035 RESID 120 (A): CA 49.070 49.070 50.789 -1.719 RESID 120 (A): CB 19.880 19.880 19.265 0.615 RESID 120 (A): H 8.100 8.100 7.827 0.273 RESID 121 (P): HA 4.580 4.580 4.467 0.113 RESID 121 (P): CA 62.530 62.530 63.304 -0.774 RESID 121 (P): CB 34.650 34.650 32.392 2.258 RESID 122 (Y): HA 4.782 4.782 4.442 0.340 RESID 122 (Y): C 174.700 174.700 173.601 1.099 RESID 122 (Y): CA 56.140 56.140 58.090 -1.950 RESID 122 (Y): CB 39.520 39.520 41.477 -1.958 RESID 123 (L): N 123.240 123.240 126.574 -3.334 RESID 123 (L): HA 5.075 5.075 4.965 0.110 RESID 123 (L): CA 54.530 54.530 54.410 0.120 RESID 123 (L): CB 44.650 44.650 44.850 -0.200 RESID 123 (L): H 8.654 8.654 7.642 1.012 RESID 124 (R): N 120.697 120.697 124.933 -4.236 RESID 124 (R): C 174.580 174.580 173.584 0.996 RESID 124 (R): CA 53.480 53.480 54.772 -1.292 RESID 124 (R): CB 33.770 33.770 34.850 -1.080 RESID 124 (R): H 8.628 8.628 8.112 0.516 RESID 125 (K): N 120.083 120.083 123.076 -2.993 RESID 125 (K): HA 5.386 5.386 5.400 -0.014 RESID 125 (K): C 175.079 175.079 176.196 -1.117 RESID 125 (K): CA 55.480 55.480 54.824 0.656 RESID 125 (K): CB 35.570 35.570 34.661 0.909 RESID 125 (K): H 8.444 8.444 8.380 0.064 RESID 126 (I): N 119.701 119.701 116.331 3.370 RESID 126 (I): HA 4.762 4.762 4.833 -0.071 RESID 126 (I): C 172.190 172.190 173.192 -1.002 RESID 126 (I): CA 59.740 59.740 59.006 0.734 RESID 126 (I): CB 42.850 42.850 42.539 0.311 RESID 126 (I): H 9.072 9.072 8.472 0.600 RESID 127 (D): N 124.216 124.216 121.500 2.716 RESID 127 (D): HA 4.691 4.691 5.018 -0.327 RESID 127 (D): C 177.490 177.490 176.363 1.127 RESID 127 (D): CA 51.650 51.650 53.026 -1.376 RESID 127 (D): CB 40.650 40.650 42.179 -1.529 RESID 127 (D): H 8.536 8.536 8.642 -0.106 RESID 128 (L): N 123.495 123.495 123.786 -0.291 RESID 128 (L): HA 4.251 4.251 4.490 -0.239 RESID 128 (L): C 178.320 178.320 178.070 0.250 RESID 128 (L): CA 57.640 57.640 56.455 1.185 RESID 128 (L): CB 42.650 42.650 42.224 0.426 RESID 128 (L): H 8.824 8.824 8.687 0.137 RESID 129 (R): N 113.196 113.196 117.912 -4.716 RESID 129 (R): HA 4.244 4.244 4.012 0.232 RESID 129 (R): C 177.870 177.870 177.702 0.168 RESID 129 (R): CA 57.520 57.520 58.409 -0.889 RESID 129 (R): CB 29.070 29.070 29.253 -0.183 RESID 129 (R): H 8.187 8.187 8.229 -0.042 RESID 130 (M): N 115.476 115.476 117.945 -2.469 RESID 130 (M): HA 4.076 4.076 3.988 0.088 RESID 130 (M): C 174.890 174.890 176.021 -1.131 RESID 130 (M): CA 55.880 55.880 57.227 -1.347 RESID 130 (M): CB 31.830 31.830 31.927 -0.097 RESID 130 (M): H 7.441 7.441 7.333 0.108 RESID 131 (Y): N 118.377 118.377 116.930 1.447 RESID 131 (Y): HA 4.818 4.818 4.686 0.132 RESID 131 (Y): C 174.610 174.610 175.219 -0.609 RESID 131 (Y): CA 56.410 56.410 56.476 -0.066 RESID 131 (Y): CB 41.180 41.180 37.716 3.464 RESID 131 (Y): H 7.458 7.458 7.047 0.411 RESID 132 (K): N 115.547 115.547 121.895 -6.348 RESID 132 (K): HA 4.331 4.331 4.543 -0.212 RESID 132 (K): C 174.910 174.910 176.088 -1.178 RESID 132 (K): CA 54.940 54.940 57.583 -2.643 RESID 132 (K): CB 33.960 33.960 33.134 0.826 RESID 132 (K): H 8.515 8.515 8.751 -0.236 RESID 133 (S): N 109.450 109.450 111.875 -2.425 RESID 133 (S): HA 3.386 3.386 3.561 -0.175 RESID 133 (S): C 173.020 173.020 173.699 -0.679 RESID 133 (S): CA 55.890 55.890 54.870 1.020 RESID 133 (S): CB 65.880 65.880 64.350 1.530 RESID 133 (S): H 6.309 6.309 7.467 -1.158 RESID 134 (Y): N 118.207 118.207 123.665 -5.458 RESID 134 (Y): HA 4.124 4.124 4.060 0.064 RESID 134 (Y): C 178.240 178.240 176.260 1.980 RESID 134 (Y): CA 62.280 62.280 59.972 2.308 RESID 134 (Y): CB 37.580 37.580 37.514 0.066 RESID 134 (Y): H 8.096 8.096 8.356 -0.260 RESID 135 (D): HA 4.375 4.375 3.727 0.648 RESID 135 (D): C 178.480 178.480 177.890 0.590 RESID 135 (D): CA 57.490 57.490 57.268 0.222 RESID 135 (D): CB 40.200 40.200 39.660 0.540 RESID 136 (E): N 119.614 119.614 118.992 0.622 RESID 136 (E): HA 3.995 3.995 3.880 0.115 RESID 136 (E): C 179.910 179.910 178.487 1.423 RESID 136 (E): CA 59.450 59.450 58.921 0.529 RESID 136 (E): CB 30.680 30.680 28.678 2.002 RESID 136 (E): H 7.486 7.486 8.441 -0.955 RESID 137 (L): N 120.713 120.713 122.516 -1.803 RESID 137 (L): HA 3.458 3.458 3.719 -0.261 RESID 137 (L): C 177.670 177.670 178.197 -0.527 RESID 137 (L): CA 57.720 57.720 58.114 -0.394 RESID 137 (L): CB 41.520 41.520 42.142 -0.622 RESID 137 (L): H 7.701 7.701 7.811 -0.110 RESID 138 (S): N 114.723 114.723 114.965 -0.242 RESID 138 (S): HA 4.017 4.017 3.889 0.128 RESID 138 (S): C 177.685 177.685 176.971 0.714 RESID 138 (S): CA 62.550 62.550 61.868 0.681 RESID 138 (S): H 8.792 8.792 8.477 0.315 RESID 139 (N): N 119.177 119.177 121.172 -1.995 RESID 139 (N): HA 4.378 4.378 4.405 -0.027 RESID 139 (N): C 177.141 177.141 177.117 0.024 RESID 139 (N): CA 56.490 56.490 55.937 0.553 RESID 139 (N): CB 38.750 38.750 38.539 0.211 RESID 139 (N): H 7.670 7.670 7.818 -0.148 RESID 140 (A): N 122.872 122.872 123.123 -0.251 RESID 140 (A): HA 4.183 4.183 3.861 0.322 RESID 140 (A): C 181.080 181.080 179.862 1.218 RESID 140 (A): CA 55.290 55.290 54.926 0.364 RESID 140 (A): CB 18.420 18.420 17.636 0.784 RESID 140 (A): H 7.728 7.728 8.234 -0.506 RESID 141 (L): N 118.281 118.281 118.319 -0.038 RESID 141 (L): HA 4.135 4.135 3.724 0.411 RESID 141 (L): C 178.750 178.750 178.740 0.010 RESID 141 (L): CA 57.920 57.920 57.277 0.643 RESID 141 (L): CB 41.670 41.670 40.730 0.940 RESID 141 (L): H 8.666 8.666 8.403 0.263 RESID 142 (S): N 113.847 113.847 114.718 -0.871 RESID 142 (S): HA 3.812 3.812 3.975 -0.163 RESID 142 (S): C 176.751 176.751 176.957 -0.206 RESID 142 (S): CA 61.100 61.100 61.980 -0.880 RESID 142 (S): CB 62.470 62.470 62.883 -0.413 RESID 142 (S): H 8.056 8.056 8.183 -0.127 RESID 143 (N): N 118.644 118.644 119.139 -0.495 RESID 143 (N): HA 4.575 4.575 4.555 0.020 RESID 143 (N): C 177.294 177.294 177.291 0.003 RESID 143 (N): CA 55.410 55.410 55.894 -0.484 RESID 143 (N): CB 39.080 39.080 38.739 0.341 RESID 143 (N): H 7.667 7.667 8.128 -0.461 RESID 144 (M): N 118.846 118.846 119.661 -0.815 RESID 144 (M): HA 4.104 4.104 4.328 -0.224 RESID 144 (M): C 176.950 176.950 179.058 -2.108 RESID 144 (M): CA 58.520 58.520 58.279 0.241 RESID 144 (M): CB 34.110 34.110 32.053 2.057 RESID 144 (M): H 7.990 7.990 8.434 -0.444 RESID 145 (F): N 117.300 117.300 118.632 -1.332 RESID 145 (F): HA 4.626 4.626 4.498 0.128 RESID 145 (F): CA 59.540 59.540 59.210 0.330 RESID 145 (F): CB 39.550 39.550 37.702 1.848 RESID 145 (F): H 7.940 7.940 9.056 -1.116 RESID 147 (S): HA 4.307 4.307 4.240 0.067 RESID 147 (S): C 175.150 175.150 175.591 -0.441 RESID 147 (S): CA 60.140 60.140 61.523 -1.383 RESID 147 (S): CB 62.920 62.920 62.991 -0.071 RESID 148 (F): N 120.870 120.870 119.766 1.104 RESID 148 (F): HA 4.614 4.614 4.232 0.382 RESID 148 (F): C 176.465 176.465 176.643 -0.178 RESID 148 (F): CA 58.970 58.970 60.837 -1.867 RESID 148 (F): CB 39.460 39.460 39.214 0.246 RESID 148 (F): H 7.904 7.904 7.837 0.067 RESID 149 (T): N 112.117 112.117 113.029 -0.912 RESID 149 (T): HA 4.567 4.567 4.023 0.544 RESID 149 (T): CA 62.610 62.610 63.547 -0.937 RESID 149 (T): CB 69.690 69.690 70.014 -0.324 RESID 149 (T): H 7.948 7.948 7.654 0.294 RESID 150 (M): N 120.760 120.760 121.334 -0.574 RESID 150 (M): C 176.360 176.360 174.330 2.030 RESID 150 (M): CA 56.440 56.440 55.544 0.896 RESID 150 (M): H 8.117 8.117 7.918 0.199 RESID 151 (G): C 173.990 173.990 173.253 0.737 RESID 151 (G): CA 45.410 45.410 44.870 0.540 RESID 152 (K): N 120.290 120.290 119.599 0.691 RESID 152 (K): HA 4.267 4.267 4.194 0.073 RESID 152 (K): C 176.328 176.328 176.234 0.094 RESID 152 (K): CA 56.170 56.170 57.287 -1.117 RESID 152 (K): CB 33.060 33.060 32.736 0.324 RESID 152 (K): H 8.022 8.022 8.445 -0.423 RESID 153 (H): N 120.620 120.620 112.711 7.909 RESID 153 (H): HA 4.457 4.457 4.590 -0.133 RESID 153 (H): C 176.610 176.610 175.014 1.596 RESID 153 (H): CA 55.940 55.940 55.217 0.723 RESID 153 (H): CB 32.920 32.920 31.800 1.120 RESID 153 (H): H 8.339 8.339 7.393 0.946 RESID 154 (G): N 109.040 109.040 107.500 1.540 RESID 154 (G): C 174.030 174.030 173.821 0.209 RESID 154 (G): CA 45.500 45.500 45.159 0.341 RESID 154 (G): H 8.131 8.131 8.580 -0.449 RESID 155 (G): C 174.370 174.370 174.724 -0.354 RESID 155 (G): CA 45.438 45.438 44.995 0.443 RESID 156 (E): N 120.753 120.753 118.753 2.000 RESID 156 (E): HA 4.263 4.263 4.065 0.198 RESID 156 (E): C 176.850 176.850 176.719 0.131 RESID 156 (E): CA 57.000 57.000 58.056 -1.056 RESID 156 (E): CB 30.150 30.150 29.309 0.841 RESID 156 (E): H 8.435 8.435 8.548 -0.113 RESID 157 (E): N 121.287 121.287 118.085 3.202 RESID 157 (E): HA 4.195 4.195 4.150 0.045 RESID 157 (E): C 177.050 177.050 176.913 0.137 RESID 157 (E): CA 57.260 57.260 56.305 0.955 RESID 157 (E): CB 29.960 29.960 28.892 1.068 RESID 157 (E): H 8.612 8.612 7.968 0.644 RESID 158 (G): N 109.340 109.340 106.307 3.033 RESID 158 (G): C 174.230 174.230 175.531 -1.301 RESID 158 (G): CA 45.410 45.410 45.433 -0.023 RESID 158 (G): H 8.358 8.358 8.343 0.015 RESID 159 (M): N 119.686 119.686 120.492 -0.806 RESID 159 (M): HA 4.495 4.495 4.245 0.250 RESID 159 (M): C 176.290 176.290 178.338 -2.048 RESID 159 (M): CA 55.630 55.630 58.852 -3.222 RESID 159 (M): CB 32.930 32.930 32.047 0.882 RESID 159 (M): H 8.075 8.075 7.962 0.113 RESID 160 (I): N 121.601 121.601 113.308 8.293 RESID 160 (I): HA 4.056 4.056 4.060 -0.004 RESID 160 (I): C 175.770 175.770 176.701 -0.931 RESID 160 (I): CA 61.500 61.500 63.722 -2.222 RESID 160 (I): CB 38.760 38.760 37.958 0.802 RESID 160 (I): H 8.103 8.103 7.451 0.652 RESID 161 (D): N 123.441 123.441 119.257 4.184 RESID 161 (D): HA 4.601 4.601 4.842 -0.241 RESID 161 (D): C 176.330 176.330 178.074 -1.744 RESID 161 (D): CA 54.270 54.270 55.082 -0.812 RESID 161 (D): CB 41.020 41.020 42.196 -1.176 RESID 161 (D): H 8.308 8.308 7.786 0.522 RESID 162 (F): N 120.739 120.739 122.584 -1.845 RESID 162 (F): HA 4.477 4.477 4.655 -0.178 RESID 162 (F): C 176.250 176.250 176.067 0.183 RESID 162 (F): CA 58.840 58.840 61.572 -2.732 RESID 162 (F): CB 39.180 39.180 39.825 -0.645 RESID 162 (F): H 8.120 8.120 8.968 -0.848 RESID 163 (M): N 119.679 119.679 115.291 4.388 RESID 163 (M): HA 4.318 4.318 4.256 0.062 RESID 163 (M): C 176.360 176.360 177.629 -1.269 RESID 163 (M): CA 56.250 56.250 57.925 -1.675 RESID 163 (M): CB 32.050 32.050 33.014 -0.964 RESID 163 (M): H 8.238 8.238 7.691 0.547 RESID 164 (N): N 118.520 118.520 118.238 0.282 RESID 164 (N): HA 4.600 4.600 4.490 0.110 RESID 164 (N): C 175.490 175.490 177.098 -1.608 RESID 164 (N): CA 53.950 53.950 56.331 -2.381 RESID 164 (N): CB 38.830 38.830 38.387 0.443 RESID 164 (N): H 8.106 8.106 8.603 -0.497 RESID 165 (E): N 120.721 120.721 119.104 1.617 RESID 165 (E): HA 4.171 4.171 4.141 0.030 RESID 165 (E): C 176.863 176.863 178.601 -1.738 RESID 165 (E): CA 57.540 57.540 59.024 -1.484 RESID 165 (E): CB 30.010 30.010 29.426 0.584 RESID 165 (E): H 8.363 8.363 7.860 0.503 RESID 166 (R): N 120.810 120.810 119.435 1.375 RESID 166 (R): HA 4.216 4.216 4.131 0.085 RESID 166 (R): C 176.650 176.650 178.482 -1.832 RESID 166 (R): CA 56.920 56.920 57.563 -0.643 RESID 166 (R): CB 30.240 30.240 29.800 0.440 RESID 166 (R): H 8.204 8.204 7.823 0.381 RESID 167 (K): N 121.032 121.032 120.420 0.612 RESID 167 (K): HA 4.247 4.247 3.990 0.257 RESID 167 (K): C 176.970 176.970 178.643 -1.673 RESID 167 (K): CA 56.910 56.910 59.326 -2.416 RESID 167 (K): CB 32.710 32.710 31.305 1.405 RESID 167 (K): H 8.165 8.165 7.891 0.274 RESID 168 (L): N 121.735 121.735 120.223 1.512 RESID 168 (L): HA 4.242 4.242 4.082 0.160 RESID 168 (L): C 177.810 177.810 178.390 -0.580 RESID 168 (L): CA 56.230 56.230 57.790 -1.560 RESID 168 (L): CB 41.920 41.920 41.689 0.231 RESID 168 (L): H 8.134 8.134 7.491 0.643 RESID 169 (M): N 118.827 118.827 117.721 1.106 RESID 169 (M): HA 4.370 4.370 3.973 0.397 RESID 169 (M): C 176.250 176.250 178.469 -2.219 RESID 169 (M): CA 56.220 56.220 59.771 -3.551 RESID 169 (M): CB 32.680 32.680 32.152 0.528 RESID 169 (M): H 8.166 8.166 7.542 0.624 RESID 170 (D): N 120.092 120.092 120.546 -0.454 RESID 170 (D): HA 4.560 4.560 4.395 0.165 RESID 170 (D): C 176.460 176.460 178.964 -2.504 RESID 170 (D): CA 55.080 55.080 57.625 -2.545 RESID 170 (D): CB 40.960 40.960 40.909 0.051 RESID 170 (D): H 8.103 8.103 8.578 -0.475 RESID 171 (L): N 121.430 121.430 120.577 0.853 RESID 171 (L): HA 4.276 4.276 4.078 0.198 RESID 171 (L): C 177.690 177.690 179.086 -1.396 RESID 171 (L): CA 55.750 55.750 58.170 -2.420 RESID 171 (L): CB 42.300 42.300 42.569 -0.270 RESID 171 (L): H 7.978 7.978 8.353 -0.375 RESID 172 (V): N 119.177 119.177 115.523 3.654 RESID 172 (V): HA 3.951 3.951 3.713 0.238 RESID 172 (V): C 176.170 176.170 178.496 -2.326 RESID 172 (V): CA 63.200 63.200 66.284 -3.084 RESID 172 (V): CB 32.450 32.450 31.048 1.402 RESID 172 (V): H 7.961 7.961 7.954 0.007 RESID 173 (N): N 120.385 120.385 119.269 1.116 RESID 173 (N): HA 4.636 4.636 4.511 0.125 RESID 173 (N): C 175.410 175.410 177.063 -1.653 RESID 173 (N): CA 53.490 53.490 55.609 -2.119 RESID 173 (N): CB 38.900 38.900 38.784 0.116 RESID 173 (N): H 8.314 8.314 8.771 -0.457 RESID 174 (S): N 115.710 115.710 115.875 -0.165 RESID 174 (S): HA 4.325 4.325 4.694 -0.369 RESID 174 (S): C 174.030 174.030 174.346 -0.316 RESID 174 (S): CA 58.800 58.800 56.132 2.668 RESID 174 (S): CB 63.730 63.730 62.555 1.175 RESID 174 (S): H 8.095 8.095 8.566 -0.471 RESID 175 (W): N 122.048 122.048 124.982 -2.934 RESID 175 (W): HA 4.790 4.790 4.692 0.098 RESID 175 (W): C 175.660 175.660 175.849 -0.189 RESID 175 (W): CA 57.240 57.240 58.586 -1.346 RESID 175 (W): CB 29.440 29.440 29.152 0.288 RESID 175 (W): H 7.990 7.990 7.802 0.188 RESID 176 (D): N 122.594 122.594 119.445 3.149 RESID 176 (D): HA 4.620 4.620 4.419 0.201 RESID 176 (D): C 175.110 175.110 175.906 -0.796 RESID 176 (D): CA 54.080 54.080 55.359 -1.280 RESID 176 (D): CB 40.600 40.600 41.254 -0.654 RESID 176 (D): H 8.115 8.115 8.006 0.109 RESID 177 (Y): N 117.300 117.300 120.355 -3.055 RESID 177 (Y): HA 4.815 4.815 4.446 0.369 RESID 177 (Y): C 174.950 174.950 174.751 0.199 RESID 177 (Y): CA 57.240 57.240 58.495 -1.255 RESID 177 (Y): CB 41.000 41.000 39.296 1.704 RESID 177 (Y): H 7.045 7.045 7.897 -0.852 RESID 178 (V): N 120.189 120.189 119.001 1.188 RESID 178 (V): HA 4.660 4.660 4.377 0.283 RESID 178 (V): C 174.880 174.880 173.738 1.142 RESID 178 (V): CA 58.720 58.720 57.387 1.333 RESID 178 (V): CB 35.020 35.020 33.556 1.464 RESID 178 (V): H 9.283 9.283 7.865 1.418 RESID 179 (P): HA 5.216 5.216 4.515 0.701 RESID 179 (P): C 175.260 175.260 175.889 -0.629 RESID 179 (P): CA 62.400 62.400 63.252 -0.852 RESID 179 (P): CB 31.300 31.300 32.227 -0.927 RESID 180 (S): N 121.727 121.727 118.172 3.555 RESID 180 (S): HA 5.673 5.673 5.377 0.296 RESID 180 (S): C 172.380 172.380 172.872 -0.492 RESID 180 (S): CA 57.200 57.200 57.290 -0.090 RESID 180 (S): CB 67.500 67.500 65.847 1.653 RESID 180 (S): H 9.473 9.473 8.005 1.468 RESID 181 (Y): N 120.791 120.791 123.761 -2.970 RESID 181 (Y): HA 5.823 5.823 5.248 0.575 RESID 181 (Y): C 170.720 170.720 173.297 -2.577 RESID 181 (Y): CA 55.720 55.720 55.540 0.180 RESID 181 (Y): CB 42.660 42.660 40.954 1.706 RESID 181 (Y): H 10.038 10.038 9.748 0.290 RESID 182 (E): N 123.435 123.435 121.540 1.895 RESID 182 (E): HA 3.771 3.771 4.454 -0.683 RESID 182 (E): C 176.220 176.220 175.941 0.279 RESID 182 (E): CA 52.820 52.820 53.737 -0.917 RESID 182 (E): CB 31.480 31.480 31.968 -0.488 RESID 182 (E): H 7.688 7.688 8.892 -1.204 RESID 183 (N): N 125.467 125.467 124.598 0.869 RESID 183 (N): HA 5.245 5.245 4.739 0.506 RESID 183 (N): C 177.730 177.730 176.129 1.601 RESID 183 (N): CA 50.570 50.570 52.057 -1.487 RESID 183 (N): CB 39.530 39.530 39.981 -0.451 RESID 183 (N): H 8.344 8.344 7.667 0.677 RESID 184 (K): N 117.274 117.274 116.841 0.433 RESID 184 (K): HA 3.884 3.884 3.840 0.044 RESID 184 (K): C 176.600 176.600 177.293 -0.693 RESID 184 (K): CA 58.990 58.990 59.325 -0.334 RESID 184 (K): CB 32.080 32.080 31.726 0.354 RESID 184 (K): H 8.111 8.111 8.513 -0.402 RESID 185 (D): N 117.703 117.703 118.259 -0.556 RESID 185 (D): HA 4.665 4.665 4.358 0.307 RESID 185 (D): C 176.030 176.030 177.041 -1.011 RESID 185 (D): CA 54.650 54.650 54.675 -0.025 RESID 185 (D): CB 41.540 41.540 40.726 0.814 RESID 185 (D): H 7.415 7.415 7.758 -0.343 RESID 186 (G): N 107.505 107.505 107.354 0.151 RESID 186 (G): C 173.700 173.700 173.296 0.404 RESID 186 (G): CA 45.170 45.170 44.609 0.561 RESID 186 (G): H 8.061 8.061 8.638 -0.577 RESID 187 (N): N 118.100 118.100 117.730 0.370 RESID 187 (N): HA 4.937 4.937 4.550 0.387 RESID 187 (N): C 173.730 173.730 174.654 -0.924 RESID 187 (N): CA 52.180 52.180 52.063 0.117 RESID 187 (N): CB 40.390 40.390 39.922 0.468 RESID 187 (N): H 7.548 7.548 8.530 -0.982 RESID 188 (W): N 121.730 121.730 121.777 -0.047 RESID 188 (W): HA 5.152 5.152 4.971 0.181 RESID 188 (W): C 176.260 176.260 176.213 0.047 RESID 188 (W): CA 56.840 56.840 56.421 0.419 RESID 188 (W): CB 29.820 29.820 30.929 -1.109 RESID 188 (W): H 8.536 8.536 8.135 0.401 RESID 189 (M): N 122.532 122.532 121.570 0.962 RESID 189 (M): HA 4.760 4.760 4.892 -0.132 RESID 189 (M): C 175.420 175.420 174.873 0.547 RESID 189 (M): CA 53.290 53.290 53.176 0.114 RESID 189 (M): CB 35.040 35.040 37.981 -2.941 RESID 189 (M): H 9.013 9.013 9.173 -0.160 RESID 190 (L): N 121.676 121.676 124.725 -3.049 RESID 190 (L): HA 4.631 4.631 4.577 0.054 RESID 190 (L): C 177.510 177.510 177.120 0.390 RESID 190 (L): CA 55.210 55.210 54.990 0.220 RESID 190 (L): CB 41.670 41.670 42.900 -1.230 RESID 190 (L): H 8.566 8.566 8.958 -0.392 RESID 191 (V): N 121.066 121.066 127.493 -6.427 RESID 191 (V): HA 3.686 3.686 3.999 -0.313 RESID 191 (V): C 176.318 176.318 176.800 -0.482 RESID 191 (V): CA 64.830 64.830 64.322 0.508 RESID 191 (V): CB 32.090 32.090 32.115 -0.025 RESID 191 (V): H 7.817 7.817 8.243 -0.426 RESID 192 (G): N 114.920 114.920 116.005 -1.085 RESID 192 (G): C 174.350 174.350 174.409 -0.059 RESID 192 (G): CA 43.470 43.470 45.570 -2.100 RESID 192 (G): H 8.748 8.748 8.306 0.442 RESID 193 (D): N 121.601 121.601 121.472 0.129 RESID 193 (D): HA 4.329 4.329 4.527 -0.198 RESID 193 (D): C 175.690 175.690 177.425 -1.735 RESID 193 (D): CA 56.310 56.310 56.251 0.059 RESID 193 (D): CB 40.610 40.610 41.671 -1.061 RESID 193 (D): H 8.367 8.367 8.558 -0.191 RESID 194 (V): N 112.065 112.065 116.369 -4.304 RESID 194 (V): HA 5.003 5.003 4.591 0.412 RESID 194 (V): C 174.080 174.080 174.221 -0.141 RESID 194 (V): CA 58.350 58.350 59.265 -0.915 RESID 194 (V): CB 32.930 32.930 31.929 1.001 RESID 194 (V): H 7.377 7.377 7.770 -0.393 RESID 195 (P): HA 4.711 4.711 4.359 0.352 RESID 195 (P): C 176.920 176.920 177.747 -0.827 RESID 195 (P): CA 63.660 63.660 63.179 0.481 RESID 195 (P): CB 33.210 33.210 32.547 0.663 RESID 196 (W): N 124.195 124.195 122.432 1.763 RESID 196 (W): HA 4.199 4.199 4.632 -0.433 RESID 196 (W): C 172.670 172.670 175.603 -2.933 RESID 196 (W): CA 61.970 61.970 60.553 1.417 RESID 196 (W): CB 26.790 26.790 28.042 -1.252 RESID 196 (W): H 9.414 9.414 8.595 0.819 RESID 197 (P): HA 4.011 4.011 3.874 0.137 RESID 197 (P): C 179.220 179.220 178.490 0.730 RESID 197 (P): CA 66.040 66.040 65.495 0.545 RESID 197 (P): CB 30.620 30.620 30.884 -0.264 RESID 198 (M): N 114.813 114.813 116.259 -1.446 RESID 198 (M): HA 4.240 4.240 4.269 -0.029 RESID 198 (M): C 178.600 178.600 178.355 0.245 RESID 198 (M): CA 57.610 57.610 57.638 -0.028 RESID 198 (M): CB 32.580 32.580 31.765 0.815 RESID 198 (M): H 6.956 6.956 8.087 -1.131 RESID 199 (F): N 124.744 124.744 121.605 3.139 RESID 199 (F): HA 3.752 3.752 4.038 -0.286 RESID 199 (F): C 176.220 176.220 177.956 -1.736 RESID 199 (F): CA 60.440 60.440 61.401 -0.961 RESID 199 (F): CB 39.420 39.420 39.101 0.319 RESID 199 (F): H 7.852 7.852 7.706 0.146 RESID 200 (V): N 117.581 117.581 117.135 0.446 RESID 200 (V): HA 2.725 2.725 3.350 -0.625 RESID 200 (V): C 176.940 176.940 176.244 0.696 RESID 200 (V): CA 66.010 66.010 65.013 0.997 RESID 200 (V): CB 31.020 31.020 31.118 -0.098 RESID 200 (V): H 7.538 7.538 7.821 -0.283 RESID 201 (D): N 114.814 114.814 117.468 -2.654 RESID 201 (D): HA 4.419 4.419 4.472 -0.053 RESID 201 (D): C 177.150 177.150 177.514 -0.364 RESID 201 (D): CA 56.140 56.140 56.045 0.095 RESID 201 (D): CB 42.100 42.100 41.859 0.241 RESID 201 (D): H 6.829 6.829 7.735 -0.906 RESID 202 (T): N 107.956 107.956 110.182 -2.226 RESID 202 (T): HA 4.409 4.409 4.140 0.269 RESID 202 (T): C 173.950 173.950 175.606 -1.656 RESID 202 (T): CA 61.910 61.910 63.334 -1.424 RESID 202 (T): CB 71.870 71.870 69.016 2.854 RESID 202 (T): H 7.317 7.317 8.001 -0.684 RESID 203 (C): N 122.140 122.140 123.330 -1.190 RESID 203 (C): HA 4.061 4.061 3.924 0.137 RESID 203 (C): C 174.570 174.570 174.072 0.498 RESID 203 (C): CA 60.400 60.400 61.777 -1.377 RESID 203 (C): CB 26.460 26.460 27.656 -1.196 RESID 203 (C): H 7.741 7.741 7.582 0.159 RESID 204 (K): N 127.007 127.007 125.247 1.760 RESID 204 (K): HA 4.529 4.529 4.552 -0.023 RESID 204 (K): C 174.500 174.500 175.799 -1.299 RESID 204 (K): CA 56.450 56.450 56.553 -0.103 RESID 204 (K): CB 34.080 34.080 34.941 -0.861 RESID 204 (K): H 9.397 9.397 8.188 1.209 RESID 205 (R): N 116.293 116.293 118.824 -2.531 RESID 205 (R): HA 4.742 4.742 4.678 0.064 RESID 205 (R): C 173.430 173.430 173.367 0.063 RESID 205 (R): CA 56.330 56.330 55.381 0.949 RESID 205 (R): CB 33.650 33.650 33.542 0.108 RESID 205 (R): H 7.618 7.618 7.549 0.069 RESID 206 (L): N 121.938 121.938 126.176 -4.238 RESID 206 (L): HA 5.587 5.587 5.070 0.517 RESID 206 (L): C 175.560 175.560 174.107 1.453 RESID 206 (L): CA 54.590 54.590 54.526 0.064 RESID 206 (L): CB 48.280 48.280 46.433 1.847 RESID 206 (L): H 8.970 8.970 8.586 0.384 RESID 207 (R): N 123.937 123.937 122.505 1.432 RESID 207 (R): HA 5.171 5.171 5.036 0.135 RESID 207 (R): C 174.620 174.620 174.124 0.496 RESID 207 (R): CA 54.770 54.770 54.638 0.132 RESID 207 (R): CB 35.230 35.230 33.406 1.824 RESID 207 (R): H 9.493 9.493 8.222 1.271 RESID 208 (L): N 128.458 128.458 122.246 6.212 RESID 208 (L): HA 4.717 4.717 4.614 0.103 RESID 208 (L): C 174.230 174.230 176.106 -1.876 RESID 208 (L): CA 54.370 54.370 54.407 -0.037 RESID 208 (L): CB 41.210 41.210 43.273 -2.063 RESID 208 (L): H 9.097 9.097 7.899 1.198 RESID 209 (M): N 123.141 123.141 120.290 2.851 RESID 209 (M): HA 4.632 4.632 4.525 0.107 RESID 209 (M): C 175.320 175.320 175.882 -0.562 RESID 209 (M): CA 54.090 54.090 53.489 0.601 RESID 209 (M): CB 35.800 35.800 31.640 4.160 RESID 209 (M): H 8.396 8.396 8.357 0.039 RESID 210 (K): N 123.892 123.892 123.560 0.332 RESID 210 (K): HA 3.922 3.922 4.630 -0.708 RESID 210 (K): C 177.680 177.680 177.085 0.595 RESID 210 (K): CA 56.710 56.710 55.275 1.435 RESID 210 (K): CB 32.750 32.750 35.514 -2.764 RESID 210 (K): H 9.029 9.029 8.580 0.449 RESID 211 (G): N 112.179 112.179 112.175 0.004 RESID 211 (G): C 174.650 174.650 175.036 -0.386 RESID 211 (G): CA 46.450 46.450 45.986 0.464 RESID 211 (G): H 8.277 8.277 8.624 -0.347 RESID 212 (S): N 114.048 114.048 116.332 -2.284 RESID 212 (S): HA 4.259 4.259 4.305 -0.046 RESID 212 (S): C 174.810 174.810 175.916 -1.106 RESID 212 (S): CA 58.990 58.990 59.255 -0.265 RESID 212 (S): CB 63.390 63.390 62.318 1.072 RESID 212 (S): H 8.160 8.160 7.860 0.300 RESID 213 (D): N 121.457 121.457 123.776 -2.319 RESID 213 (D): HA 4.593 4.593 4.344 0.249 RESID 213 (D): C 176.150 176.150 176.647 -0.497 RESID 213 (D): CA 54.750 54.750 56.643 -1.893 RESID 213 (D): CB 41.230 41.230 40.321 0.909 RESID 213 (D): H 7.979 7.979 7.715 0.264 RESID 214 (A): N 123.338 123.338 119.653 3.685 RESID 214 (A): HA 4.261 4.261 4.304 -0.043 RESID 214 (A): C 177.420 177.420 177.966 -0.546 RESID 214 (A): CA 52.630 52.630 53.145 -0.515 RESID 214 (A): CB 19.210 19.210 19.415 -0.205 RESID 214 (A): H 7.904 7.904 7.434 0.470 RESID 215 (I): N 118.593 118.593 117.493 1.100 RESID 215 (I): HA 4.057 4.057 4.234 -0.177 RESID 215 (I): C 176.550 176.550 177.753 -1.203 RESID 215 (I): CA 61.650 61.650 62.359 -0.709 RESID 215 (I): CB 38.510 38.510 38.973 -0.463 RESID 215 (I): H 7.709 7.709 7.916 -0.207 RESID 216 (G): N 112.445 112.445 108.026 4.419 RESID 216 (G): C 173.280 173.280 174.830 -1.550 RESID 216 (G): CA 45.330 45.330 46.457 -1.127 RESID 216 (G): H 8.297 8.297 8.220 0.077 N HA C CA CB H RESID 108 (E): 5.630 0.287 1.097 -0.683 1.321 -0.079 RESID 109 (A): 8.922 -0.002 1.585 0.226 -0.295 0.468 RESID 110 (A): 1.981 -0.155 2.507 0.267 0.024 0.337 RESID 111 (A): 0.646 0.129 1.235 0.501 -2.355 0.905 RESID 112 (F): -3.154 -0.071 2.941 0.742 -1.863 -0.528 RESID 113 (V): -3.868 -0.350 -0.508 -1.015 -0.174 0.514 RESID 114 (K): -4.113 -0.118 0.065 0.427 0.225 0.425 RESID 115 (V): 0.748 -0.167 0.357 0.414 -0.128 1.070 RESID 116 (S): -3.114 -0.177 -0.772 0.290 0.897 0.225 RESID 117 (M): -1.920 -0.021 0.234 0.171 0.321 0.718 RESID 118 (D): 0.834 -0.279 -1.190 0.757 -1.320 0.398 RESID 119 (G): ----- ----- -0.677 0.133 ----- ----- RESID 120 (A): -3.901 0.156 2.035 -1.719 0.615 0.273 RESID 121 (P): ----- 0.113 ----- -0.774 2.258 ----- RESID 122 (Y): ----- 0.340 1.099 -1.950 -1.958 ----- RESID 123 (L): -3.334 0.110 ----- 0.120 -0.200 1.012 RESID 124 (R): -4.236 ----- 0.996 -1.292 -1.080 0.516 RESID 125 (K): -2.993 -0.014 -1.117 0.656 0.909 0.064 RESID 126 (I): 3.370 -0.071 -1.002 0.734 0.311 0.600 RESID 127 (D): 2.716 -0.327 1.127 -1.376 -1.529 -0.106 RESID 128 (L): -0.291 -0.239 0.250 1.185 0.426 0.137 RESID 129 (R): -4.716 0.232 0.168 -0.889 -0.183 -0.042 RESID 130 (M): -2.469 0.088 -1.131 -1.347 -0.097 0.108 RESID 131 (Y): 1.447 0.132 -0.609 -0.066 3.464 0.411 RESID 132 (K): -6.348 -0.212 -1.178 -2.643 0.826 -0.236 RESID 133 (S): -2.425 -0.175 -0.679 1.020 1.530 -1.158 RESID 134 (Y): -5.458 0.064 1.980 2.308 0.066 -0.260 RESID 135 (D): ----- 0.648 0.590 0.222 0.540 ----- RESID 136 (E): 0.622 0.115 1.423 0.529 2.002 -0.955 RESID 137 (L): -1.803 -0.261 -0.527 -0.394 -0.622 -0.110 RESID 138 (S): -0.242 0.128 0.714 0.681 ----- 0.315 RESID 139 (N): -1.995 -0.027 0.024 0.553 0.211 -0.148 RESID 140 (A): -0.251 0.322 1.218 0.364 0.784 -0.506 RESID 141 (L): -0.038 0.411 0.010 0.643 0.940 0.263 RESID 142 (S): -0.871 -0.163 -0.206 -0.880 -0.413 -0.127 RESID 143 (N): -0.495 0.020 0.003 -0.484 0.341 -0.461 RESID 144 (M): -0.815 -0.224 -2.108 0.241 2.057 -0.444 RESID 145 (F): -1.332 0.128 ----- 0.330 1.848 -1.116 RESID 147 (S): ----- 0.067 -0.441 -1.383 -0.071 ----- RESID 148 (F): 1.104 0.382 -0.178 -1.867 0.246 0.067 RESID 149 (T): -0.912 0.544 ----- -0.937 -0.324 0.294 RESID 150 (M): -0.574 ----- 2.030 0.896 ----- 0.199 RESID 151 (G): ----- ----- 0.737 0.540 ----- ----- RESID 152 (K): 0.691 0.073 0.094 -1.117 0.324 -0.423 RESID 153 (H): 7.909 -0.133 1.596 0.723 1.120 0.946 RESID 154 (G): 1.540 ----- 0.209 0.341 ----- -0.449 RESID 155 (G): ----- ----- -0.354 0.443 ----- ----- RESID 156 (E): 2.000 0.198 0.131 -1.056 0.841 -0.113 RESID 157 (E): 3.202 0.045 0.137 0.955 1.068 0.644 RESID 158 (G): 3.033 ----- -1.301 -0.023 ----- 0.015 RESID 159 (M): -0.806 0.250 -2.048 -3.222 0.882 0.113 RESID 160 (I): 8.293 -0.004 -0.931 -2.222 0.802 0.652 RESID 161 (D): 4.184 -0.241 -1.744 -0.812 -1.176 0.522 RESID 162 (F): -1.845 -0.178 0.183 -2.732 -0.645 -0.848 RESID 163 (M): 4.388 0.062 -1.269 -1.675 -0.964 0.547 RESID 164 (N): 0.282 0.110 -1.608 -2.381 0.443 -0.497 RESID 165 (E): 1.617 0.030 -1.738 -1.484 0.584 0.503 RESID 166 (R): 1.375 0.085 -1.832 -0.643 0.440 0.381 RESID 167 (K): 0.612 0.257 -1.673 -2.416 1.405 0.274 RESID 168 (L): 1.512 0.160 -0.580 -1.560 0.231 0.643 RESID 169 (M): 1.106 0.397 -2.219 -3.551 0.528 0.624 RESID 170 (D): -0.454 0.165 -2.504 -2.545 0.051 -0.475 RESID 171 (L): 0.853 0.198 -1.396 -2.420 -0.270 -0.375 RESID 172 (V): 3.654 0.238 -2.326 -3.084 1.402 0.007 RESID 173 (N): 1.116 0.125 -1.653 -2.119 0.116 -0.457 RESID 174 (S): -0.165 -0.369 -0.316 2.668 1.175 -0.471 RESID 175 (W): -2.934 0.098 -0.189 -1.346 0.288 0.188 RESID 176 (D): 3.149 0.201 -0.796 -1.280 -0.654 0.109 RESID 177 (Y): -3.055 0.369 0.199 -1.255 1.704 -0.852 RESID 178 (V): 1.188 0.283 1.142 1.333 1.464 1.418 RESID 179 (P): ----- 0.701 -0.629 -0.852 -0.927 ----- RESID 180 (S): 3.555 0.296 -0.492 -0.090 1.653 1.468 RESID 181 (Y): -2.970 0.575 -2.577 0.180 1.706 0.290 RESID 182 (E): 1.895 -0.683 0.279 -0.917 -0.488 -1.204 RESID 183 (N): 0.869 0.506 1.601 -1.487 -0.451 0.677 RESID 184 (K): 0.433 0.044 -0.693 -0.334 0.354 -0.402 RESID 185 (D): -0.556 0.307 -1.011 -0.025 0.814 -0.343 RESID 186 (G): 0.151 ----- 0.404 0.561 ----- -0.577 RESID 187 (N): 0.370 0.387 -0.924 0.117 0.468 -0.982 RESID 188 (W): -0.047 0.181 0.047 0.419 -1.109 0.401 RESID 189 (M): 0.962 -0.132 0.547 0.114 -2.941 -0.160 RESID 190 (L): -3.049 0.054 0.390 0.220 -1.230 -0.392 RESID 191 (V): -6.427 -0.313 -0.482 0.508 -0.025 -0.426 RESID 192 (G): -1.085 ----- -0.059 -2.100 ----- 0.442 RESID 193 (D): 0.129 -0.198 -1.735 0.059 -1.061 -0.191 RESID 194 (V): -4.304 0.412 -0.141 -0.915 1.001 -0.393 RESID 195 (P): ----- 0.352 -0.827 0.481 0.663 ----- RESID 196 (W): 1.763 -0.433 -2.933 1.417 -1.252 0.819 RESID 197 (P): ----- 0.137 0.730 0.545 -0.264 ----- RESID 198 (M): -1.446 -0.029 0.245 -0.028 0.815 -1.131 RESID 199 (F): 3.139 -0.286 -1.736 -0.961 0.319 0.146 RESID 200 (V): 0.446 -0.625 0.696 0.997 -0.098 -0.283 RESID 201 (D): -2.654 -0.053 -0.364 0.095 0.241 -0.906 RESID 202 (T): -2.226 0.269 -1.656 -1.424 2.854 -0.684 RESID 203 (C): -1.190 0.137 0.498 -1.377 -1.196 0.159 RESID 204 (K): 1.760 -0.023 -1.299 -0.103 -0.861 1.209 RESID 205 (R): -2.531 0.064 0.063 0.949 0.108 0.069 RESID 206 (L): -4.238 0.517 1.453 0.064 1.847 0.384 RESID 207 (R): 1.432 0.135 0.496 0.132 1.824 1.271 RESID 208 (L): 6.212 0.103 -1.876 -0.037 -2.063 1.198 RESID 209 (M): 2.851 0.107 -0.562 0.601 4.160 0.039 RESID 210 (K): 0.332 -0.708 0.595 1.435 -2.764 0.449 RESID 211 (G): 0.004 ----- -0.386 0.464 ----- -0.347 RESID 212 (S): -2.284 -0.046 -1.106 -0.265 1.072 0.300 RESID 213 (D): -2.319 0.249 -0.497 -1.893 0.909 0.264 RESID 214 (A): 3.685 -0.043 -0.546 -0.515 -0.205 0.470 RESID 215 (I): 1.100 -0.177 -1.203 -0.709 -0.463 -0.207 RESID 216 (G): 4.419 ----- -1.550 -1.127 ----- 0.077 DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 98 Average Difference: -0.071 +/- 2.983 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 111 Average Difference: -0.072 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 105 Average Difference: 0.264 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 109 Average Difference: 0.395 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 98 Average Difference: -0.250 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 98 Average Difference: -0.073 +/- 0.590 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.136 0.258 RESID 107 (P): C 177.240 177.240 176.722 0.518 RESID 107 (P): CA 63.440 63.440 63.463 -0.023 RESID 107 (P): CB 32.080 32.080 31.711 0.369 RESID 108 (E): N 120.900 120.900 115.387 5.513 RESID 108 (E): HA 4.224 4.224 3.898 0.326 RESID 108 (E): C 176.160 176.160 175.164 0.996 RESID 108 (E): CA 56.640 56.640 56.664 -0.024 RESID 108 (E): CB 29.820 29.820 28.377 1.443 RESID 108 (E): H 8.619 8.619 8.576 0.043 RESID 109 (A): N 124.933 124.933 117.845 7.088 RESID 109 (A): HA 4.235 4.235 4.157 0.078 RESID 109 (A): C 177.000 177.000 175.537 1.463 RESID 109 (A): CA 52.330 52.330 52.292 0.038 RESID 109 (A): CB 19.410 19.410 19.632 -0.222 RESID 109 (A): H 8.177 8.177 7.913 0.264 RESID 110 (A): N 122.832 122.832 120.794 2.038 RESID 110 (A): HA 4.143 4.143 4.301 -0.158 RESID 110 (A): C 176.930 176.930 174.384 2.546 RESID 110 (A): CA 52.450 52.450 52.302 0.148 RESID 110 (A): CB 19.860 19.860 19.808 0.052 RESID 110 (A): H 8.022 8.022 7.661 0.361 RESID 111 (A): N 126.532 126.532 125.449 1.083 RESID 111 (A): HA 4.499 4.499 4.184 0.315 RESID 111 (A): C 176.030 176.030 174.597 1.433 RESID 111 (A): CA 51.310 51.310 51.307 0.003 RESID 111 (A): CB 19.380 19.380 22.140 -2.760 RESID 111 (A): H 8.447 8.447 7.480 0.967 RESID 112 (F): N 117.718 117.718 119.718 -2.000 RESID 112 (F): HA 5.243 5.243 5.419 -0.176 RESID 112 (F): C 177.190 177.190 174.186 3.004 RESID 112 (F): CA 57.880 57.880 56.799 1.081 RESID 112 (F): CB 40.400 40.400 42.247 -1.847 RESID 112 (F): H 7.892 7.892 8.526 -0.634 RESID 113 (V): N 118.379 118.379 122.175 -3.796 RESID 113 (V): HA 4.572 4.572 4.883 -0.311 RESID 113 (V): C 174.840 174.840 175.800 -0.960 RESID 113 (V): CA 60.090 60.090 60.446 -0.356 RESID 113 (V): CB 35.480 35.480 34.857 0.623 RESID 113 (V): H 9.181 9.181 8.805 0.376 RESID 114 (K): N 122.749 122.749 126.510 -3.761 RESID 114 (K): HA 4.932 4.932 4.605 0.327 RESID 114 (K): C 175.590 175.590 175.894 -0.304 RESID 114 (K): CA 56.230 56.230 56.623 -0.393 RESID 114 (K): CB 34.390 34.390 33.582 0.808 RESID 114 (K): H 8.579 8.579 8.180 0.399 RESID 115 (V): N 121.189 121.189 120.839 0.350 RESID 115 (V): HA 5.091 5.091 5.008 0.083 RESID 115 (V): C 174.010 174.010 174.646 -0.636 RESID 115 (V): CA 60.360 60.360 61.183 -0.823 RESID 115 (V): CB 34.430 34.430 32.736 1.694 RESID 115 (V): H 9.029 9.029 8.725 0.304 RESID 116 (S): N 120.227 120.227 121.514 -1.287 RESID 116 (S): HA 5.058 5.058 4.970 0.088 RESID 116 (S): C 171.710 171.710 172.368 -0.658 RESID 116 (S): CA 56.050 56.050 56.140 -0.090 RESID 116 (S): CB 66.730 66.730 65.607 1.123 RESID 116 (S): H 8.278 8.278 8.202 0.076 RESID 117 (M): N 122.634 122.634 123.120 -0.486 RESID 117 (M): HA 4.620 4.620 4.466 0.154 RESID 117 (M): C 174.980 174.980 174.622 0.358 RESID 117 (M): CA 53.960 53.960 53.953 0.007 RESID 117 (M): CB 35.600 35.600 34.975 0.625 RESID 117 (M): H 9.327 9.327 8.525 0.802 RESID 118 (D): N 128.529 128.529 125.728 2.801 RESID 118 (D): HA 4.260 4.260 4.534 -0.274 RESID 118 (D): C 176.280 176.280 177.355 -1.075 RESID 118 (D): CA 56.300 56.300 55.646 0.654 RESID 118 (D): CB 40.030 40.030 41.444 -1.414 RESID 118 (D): H 8.371 8.371 7.829 0.542 RESID 119 (G): C 173.272 173.272 173.462 -0.190 RESID 119 (G): CA 45.300 45.300 44.835 0.465 RESID 120 (A): N 123.553 123.553 126.604 -3.051 RESID 120 (A): HA 4.665 4.665 4.521 0.144 RESID 120 (A): C 177.420 177.420 175.279 2.141 RESID 120 (A): CA 49.070 49.070 50.758 -1.688 RESID 120 (A): CB 19.880 19.880 18.670 1.210 RESID 120 (A): H 8.100 8.100 8.002 0.098 RESID 121 (P): HA 4.580 4.580 4.352 0.228 RESID 121 (P): CA 62.530 62.530 63.288 -0.758 RESID 121 (P): CB 34.650 34.650 32.356 2.294 RESID 122 (Y): HA 4.782 4.782 4.331 0.451 RESID 122 (Y): C 174.700 174.700 174.601 0.099 RESID 122 (Y): CA 56.140 56.140 57.505 -1.365 RESID 122 (Y): CB 39.520 39.520 40.958 -1.438 RESID 123 (L): N 123.240 123.240 126.404 -3.164 RESID 123 (L): HA 5.075 5.075 4.835 0.240 RESID 123 (L): CA 54.530 54.530 54.947 -0.417 RESID 123 (L): CB 44.650 44.650 43.577 1.073 RESID 123 (L): H 8.654 8.654 8.683 -0.029 RESID 124 (R): N 120.697 120.697 123.403 -2.706 RESID 124 (R): C 174.580 174.580 173.707 0.873 RESID 124 (R): CA 53.480 53.480 55.903 -2.423 RESID 124 (R): CB 33.770 33.770 34.759 -0.989 RESID 124 (R): H 8.628 8.628 8.329 0.299 RESID 125 (K): N 120.083 120.083 122.957 -2.874 RESID 125 (K): HA 5.386 5.386 5.300 0.086 RESID 125 (K): C 175.079 175.079 176.216 -1.137 RESID 125 (K): CA 55.480 55.480 54.977 0.503 RESID 125 (K): CB 35.570 35.570 34.434 1.136 RESID 125 (K): H 8.444 8.444 8.434 0.010 RESID 126 (I): N 119.701 119.701 116.214 3.487 RESID 126 (I): HA 4.762 4.762 4.746 0.016 RESID 126 (I): C 172.190 172.190 173.532 -1.342 RESID 126 (I): CA 59.740 59.740 59.306 0.435 RESID 126 (I): CB 42.850 42.850 42.727 0.123 RESID 126 (I): H 9.072 9.072 8.724 0.348 RESID 127 (D): N 124.216 124.216 120.885 3.331 RESID 127 (D): HA 4.691 4.691 5.203 -0.512 RESID 127 (D): C 177.490 177.490 176.185 1.305 RESID 127 (D): CA 51.650 51.650 53.193 -1.543 RESID 127 (D): CB 40.650 40.650 42.515 -1.865 RESID 127 (D): H 8.536 8.536 8.856 -0.320 RESID 128 (L): N 123.495 123.495 123.814 -0.319 RESID 128 (L): HA 4.251 4.251 4.440 -0.189 RESID 128 (L): C 178.320 178.320 178.117 0.203 RESID 128 (L): CA 57.640 57.640 56.536 1.104 RESID 128 (L): CB 42.650 42.650 42.378 0.272 RESID 128 (L): H 8.824 8.824 8.662 0.162 RESID 129 (R): N 113.196 113.196 118.209 -5.013 RESID 129 (R): HA 4.244 4.244 3.996 0.248 RESID 129 (R): C 177.870 177.870 177.446 0.424 RESID 129 (R): CA 57.520 57.520 58.583 -1.063 RESID 129 (R): CB 29.070 29.070 28.762 0.308 RESID 129 (R): H 8.187 8.187 8.183 0.004 RESID 130 (M): N 115.476 115.476 117.829 -2.353 RESID 130 (M): HA 4.076 4.076 3.992 0.084 RESID 130 (M): C 174.890 174.890 176.004 -1.114 RESID 130 (M): CA 55.880 55.880 57.255 -1.375 RESID 130 (M): CB 31.830 31.830 31.901 -0.071 RESID 130 (M): H 7.441 7.441 7.345 0.096 RESID 131 (Y): N 118.377 118.377 116.987 1.390 RESID 131 (Y): HA 4.818 4.818 4.711 0.107 RESID 131 (Y): C 174.610 174.610 175.237 -0.627 RESID 131 (Y): CA 56.410 56.410 56.669 -0.259 RESID 131 (Y): CB 41.180 41.180 38.182 2.998 RESID 131 (Y): H 7.458 7.458 7.275 0.183 RESID 132 (K): N 115.547 115.547 122.407 -6.860 RESID 132 (K): HA 4.331 4.331 4.613 -0.282 RESID 132 (K): C 174.910 174.910 176.181 -1.271 RESID 132 (K): CA 54.940 54.940 57.608 -2.668 RESID 132 (K): CB 33.960 33.960 33.464 0.496 RESID 132 (K): H 8.515 8.515 8.863 -0.348 RESID 133 (S): N 109.450 109.450 111.479 -2.029 RESID 133 (S): HA 3.386 3.386 3.877 -0.491 RESID 133 (S): C 173.020 173.020 174.183 -1.163 RESID 133 (S): CA 55.890 55.890 54.704 1.186 RESID 133 (S): CB 65.880 65.880 65.026 0.854 RESID 133 (S): H 6.309 6.309 7.474 -1.165 RESID 134 (Y): N 118.207 118.207 123.530 -5.323 RESID 134 (Y): HA 4.124 4.124 3.734 0.390 RESID 134 (Y): C 178.240 178.240 176.141 2.099 RESID 134 (Y): CA 62.280 62.280 59.673 2.607 RESID 134 (Y): CB 37.580 37.580 37.395 0.185 RESID 134 (Y): H 8.096 8.096 8.229 -0.133 RESID 135 (D): HA 4.375 4.375 3.730 0.645 RESID 135 (D): C 178.480 178.480 177.828 0.652 RESID 135 (D): CA 57.490 57.490 57.437 0.053 RESID 135 (D): CB 40.200 40.200 39.368 0.832 RESID 136 (E): N 119.614 119.614 119.560 0.054 RESID 136 (E): HA 3.995 3.995 3.926 0.069 RESID 136 (E): C 179.910 179.910 178.493 1.417 RESID 136 (E): CA 59.450 59.450 58.557 0.893 RESID 136 (E): CB 30.680 30.680 28.740 1.940 RESID 136 (E): H 7.486 7.486 8.401 -0.915 RESID 137 (L): N 120.713 120.713 122.773 -2.060 RESID 137 (L): HA 3.458 3.458 3.629 -0.171 RESID 137 (L): C 177.670 177.670 178.379 -0.709 RESID 137 (L): CA 57.720 57.720 58.336 -0.616 RESID 137 (L): CB 41.520 41.520 42.099 -0.579 RESID 137 (L): H 7.701 7.701 7.814 -0.113 RESID 138 (S): N 114.723 114.723 114.704 0.019 RESID 138 (S): HA 4.017 4.017 3.962 0.055 RESID 138 (S): C 177.685 177.685 176.629 1.056 RESID 138 (S): CA 62.550 62.550 61.602 0.948 RESID 138 (S): H 8.792 8.792 8.389 0.403 RESID 139 (N): N 119.177 119.177 119.918 -0.741 RESID 139 (N): HA 4.378 4.378 4.349 0.029 RESID 139 (N): C 177.141 177.141 177.277 -0.136 RESID 139 (N): CA 56.490 56.490 56.028 0.462 RESID 139 (N): CB 38.750 38.750 38.539 0.211 RESID 139 (N): H 7.670 7.670 7.760 -0.090 RESID 140 (A): N 122.872 122.872 123.125 -0.253 RESID 140 (A): HA 4.183 4.183 3.878 0.305 RESID 140 (A): C 181.080 181.080 179.718 1.362 RESID 140 (A): CA 55.290 55.290 54.939 0.351 RESID 140 (A): CB 18.420 18.420 17.747 0.673 RESID 140 (A): H 7.728 7.728 8.218 -0.490 RESID 141 (L): N 118.281 118.281 118.708 -0.427 RESID 141 (L): HA 4.135 4.135 3.779 0.356 RESID 141 (L): C 178.750 178.750 178.493 0.257 RESID 141 (L): CA 57.920 57.920 57.368 0.552 RESID 141 (L): CB 41.670 41.670 40.642 1.028 RESID 141 (L): H 8.666 8.666 8.422 0.244 RESID 142 (S): N 113.847 113.847 114.474 -0.627 RESID 142 (S): HA 3.812 3.812 3.790 0.022 RESID 142 (S): C 176.751 176.751 176.774 -0.023 RESID 142 (S): CA 61.100 61.100 61.821 -0.721 RESID 142 (S): CB 62.470 62.470 62.809 -0.339 RESID 142 (S): H 8.056 8.056 7.954 0.102 RESID 143 (N): N 118.644 118.644 119.780 -1.136 RESID 143 (N): HA 4.575 4.575 4.541 0.034 RESID 143 (N): C 177.294 177.294 177.742 -0.448 RESID 143 (N): CA 55.410 55.410 55.903 -0.493 RESID 143 (N): CB 39.080 39.080 38.768 0.312 RESID 143 (N): H 7.667 7.667 7.843 -0.176 RESID 144 (M): N 118.846 118.846 119.568 -0.722 RESID 144 (M): HA 4.104 4.104 4.144 -0.040 RESID 144 (M): C 176.950 176.950 178.518 -1.568 RESID 144 (M): CA 58.520 58.520 59.646 -1.126 RESID 144 (M): CB 34.110 34.110 32.670 1.440 RESID 144 (M): H 7.990 7.990 8.470 -0.480 RESID 145 (F): N 117.300 117.300 117.614 -0.314 RESID 145 (F): HA 4.626 4.626 4.317 0.309 RESID 145 (F): CA 59.540 59.540 59.411 0.129 RESID 145 (F): CB 39.550 39.550 37.578 1.972 RESID 145 (F): H 7.940 7.940 8.957 -1.017 RESID 147 (S): HA 4.307 4.307 4.535 -0.228 RESID 147 (S): C 175.150 175.150 175.519 -0.369 RESID 147 (S): CA 60.140 60.140 60.132 0.008 RESID 147 (S): CB 62.920 62.920 62.706 0.214 RESID 148 (F): N 120.870 120.870 122.558 -1.688 RESID 148 (F): HA 4.614 4.614 4.273 0.341 RESID 148 (F): C 176.465 176.465 176.555 -0.090 RESID 148 (F): CA 58.970 58.970 60.866 -1.896 RESID 148 (F): CB 39.460 39.460 39.177 0.283 RESID 148 (F): H 7.904 7.904 7.964 -0.060 RESID 149 (T): N 112.117 112.117 110.842 1.275 RESID 149 (T): HA 4.567 4.567 3.644 0.923 RESID 149 (T): CA 62.610 62.610 61.076 1.534 RESID 149 (T): CB 69.690 69.690 69.183 0.507 RESID 149 (T): H 7.948 7.948 7.442 0.506 RESID 150 (M): N 120.760 120.760 123.981 -3.221 RESID 150 (M): C 176.360 176.360 174.680 1.680 RESID 150 (M): CA 56.440 56.440 56.473 -0.033 RESID 150 (M): H 8.117 8.117 7.505 0.612 RESID 151 (G): C 173.990 173.990 173.699 0.291 RESID 151 (G): CA 45.410 45.410 45.019 0.391 RESID 152 (K): N 120.290 120.290 119.252 1.038 RESID 152 (K): HA 4.267 4.267 4.184 0.083 RESID 152 (K): C 176.328 176.328 175.991 0.337 RESID 152 (K): CA 56.170 56.170 57.736 -1.566 RESID 152 (K): CB 33.060 33.060 32.840 0.220 RESID 152 (K): H 8.022 8.022 8.292 -0.270 RESID 153 (H): N 120.620 120.620 115.556 5.064 RESID 153 (H): HA 4.457 4.457 4.604 -0.147 RESID 153 (H): C 176.610 176.610 173.829 2.781 RESID 153 (H): CA 55.940 55.940 56.119 -0.179 RESID 153 (H): CB 32.920 32.920 31.536 1.384 RESID 153 (H): H 8.339 8.339 7.686 0.653 RESID 154 (G): N 109.040 109.040 112.339 -3.299 RESID 154 (G): C 174.030 174.030 173.565 0.465 RESID 154 (G): CA 45.500 45.500 44.880 0.620 RESID 154 (G): H 8.131 8.131 7.752 0.379 RESID 155 (G): C 174.370 174.370 175.409 -1.039 RESID 155 (G): CA 45.438 45.438 45.824 -0.386 RESID 156 (E): N 120.753 120.753 117.388 3.365 RESID 156 (E): HA 4.263 4.263 4.061 0.202 RESID 156 (E): C 176.850 176.850 176.946 -0.096 RESID 156 (E): CA 57.000 57.000 57.654 -0.654 RESID 156 (E): CB 30.150 30.150 28.979 1.171 RESID 156 (E): H 8.435 8.435 8.359 0.076 RESID 157 (E): N 121.287 121.287 118.467 2.820 RESID 157 (E): HA 4.195 4.195 4.178 0.017 RESID 157 (E): C 177.050 177.050 177.025 0.025 RESID 157 (E): CA 57.260 57.260 56.648 0.612 RESID 157 (E): CB 29.960 29.960 28.942 1.018 RESID 157 (E): H 8.612 8.612 7.929 0.683 RESID 158 (G): N 109.340 109.340 104.934 4.406 RESID 158 (G): C 174.230 174.230 175.785 -1.555 RESID 158 (G): CA 45.410 45.410 45.462 -0.051 RESID 158 (G): H 8.358 8.358 7.871 0.487 RESID 159 (M): N 119.686 119.686 120.802 -1.116 RESID 159 (M): HA 4.495 4.495 4.195 0.300 RESID 159 (M): C 176.290 176.290 177.882 -1.592 RESID 159 (M): CA 55.630 55.630 58.996 -3.366 RESID 159 (M): CB 32.930 32.930 32.228 0.702 RESID 159 (M): H 8.075 8.075 7.709 0.366 RESID 160 (I): N 121.601 121.601 116.166 5.435 RESID 160 (I): HA 4.056 4.056 3.842 0.214 RESID 160 (I): C 175.770 175.770 177.173 -1.403 RESID 160 (I): CA 61.500 61.500 64.853 -3.353 RESID 160 (I): CB 38.760 38.760 37.180 1.580 RESID 160 (I): H 8.103 8.103 7.577 0.526 RESID 161 (D): N 123.441 123.441 120.628 2.813 RESID 161 (D): HA 4.601 4.601 4.409 0.193 RESID 161 (D): C 176.330 176.330 177.317 -0.987 RESID 161 (D): CA 54.270 54.270 56.976 -2.706 RESID 161 (D): CB 41.020 41.020 40.419 0.602 RESID 161 (D): H 8.308 8.308 8.182 0.126 RESID 162 (F): N 120.739 120.739 116.240 4.499 RESID 162 (F): HA 4.477 4.477 4.637 -0.160 RESID 162 (F): C 176.250 176.250 176.714 -0.464 RESID 162 (F): CA 58.840 58.840 59.355 -0.515 RESID 162 (F): CB 39.180 39.180 39.655 -0.475 RESID 162 (F): H 8.120 8.120 7.630 0.490 RESID 163 (M): N 119.679 119.679 119.260 0.419 RESID 163 (M): HA 4.318 4.318 4.188 0.130 RESID 163 (M): C 176.360 176.360 177.637 -1.277 RESID 163 (M): CA 56.250 56.250 59.418 -3.168 RESID 163 (M): CB 32.050 32.050 33.455 -1.405 RESID 163 (M): H 8.238 8.238 8.333 -0.095 RESID 164 (N): N 118.520 118.520 118.397 0.123 RESID 164 (N): HA 4.600 4.600 4.386 0.214 RESID 164 (N): C 175.490 175.490 177.274 -1.784 RESID 164 (N): CA 53.950 53.950 57.221 -3.271 RESID 164 (N): CB 38.830 38.830 38.779 0.051 RESID 164 (N): H 8.106 8.106 8.638 -0.532 RESID 165 (E): N 120.721 120.721 119.962 0.759 RESID 165 (E): HA 4.171 4.171 4.064 0.107 RESID 165 (E): C 176.863 176.863 178.949 -2.086 RESID 165 (E): CA 57.540 57.540 59.136 -1.596 RESID 165 (E): CB 30.010 30.010 29.451 0.559 RESID 165 (E): H 8.363 8.363 7.844 0.519 RESID 166 (R): N 120.810 120.810 118.124 2.686 RESID 166 (R): HA 4.216 4.216 4.335 -0.119 RESID 166 (R): C 176.650 176.650 178.520 -1.870 RESID 166 (R): CA 56.920 56.920 56.324 0.596 RESID 166 (R): CB 30.240 30.240 29.904 0.336 RESID 166 (R): H 8.204 8.204 7.534 0.670 RESID 167 (K): N 121.032 121.032 122.676 -1.644 RESID 167 (K): HA 4.247 4.247 4.046 0.201 RESID 167 (K): C 176.970 176.970 178.481 -1.511 RESID 167 (K): CA 56.910 56.910 60.461 -3.551 RESID 167 (K): CB 32.710 32.710 32.108 0.602 RESID 167 (K): H 8.165 8.165 8.380 -0.215 RESID 168 (L): N 121.735 121.735 118.958 2.777 RESID 168 (L): HA 4.242 4.242 4.050 0.192 RESID 168 (L): C 177.810 177.810 178.660 -0.850 RESID 168 (L): CA 56.230 56.230 58.088 -1.858 RESID 168 (L): CB 41.920 41.920 42.121 -0.201 RESID 168 (L): H 8.134 8.134 7.461 0.673 RESID 169 (M): N 118.827 118.827 117.541 1.286 RESID 169 (M): HA 4.370 4.370 4.006 0.364 RESID 169 (M): C 176.250 176.250 178.411 -2.161 RESID 169 (M): CA 56.220 56.220 59.554 -3.334 RESID 169 (M): CB 32.680 32.680 32.250 0.430 RESID 169 (M): H 8.166 8.166 7.741 0.425 RESID 170 (D): N 120.092 120.092 120.613 -0.521 RESID 170 (D): HA 4.560 4.560 4.419 0.141 RESID 170 (D): C 176.460 176.460 178.928 -2.468 RESID 170 (D): CA 55.080 55.080 57.609 -2.529 RESID 170 (D): CB 40.960 40.960 40.897 0.063 RESID 170 (D): H 8.103 8.103 8.711 -0.608 RESID 171 (L): N 121.430 121.430 120.229 1.201 RESID 171 (L): HA 4.276 4.276 4.087 0.189 RESID 171 (L): C 177.690 177.690 178.976 -1.286 RESID 171 (L): CA 55.750 55.750 58.273 -2.523 RESID 171 (L): CB 42.300 42.300 42.477 -0.177 RESID 171 (L): H 7.978 7.978 8.143 -0.165 RESID 172 (V): N 119.177 119.177 115.698 3.479 RESID 172 (V): HA 3.951 3.951 3.756 0.195 RESID 172 (V): C 176.170 176.170 178.403 -2.233 RESID 172 (V): CA 63.200 63.200 65.695 -2.495 RESID 172 (V): CB 32.450 32.450 31.134 1.316 RESID 172 (V): H 7.961 7.961 7.887 0.074 RESID 173 (N): N 120.385 120.385 118.397 1.988 RESID 173 (N): HA 4.636 4.636 4.497 0.139 RESID 173 (N): C 175.410 175.410 176.935 -1.525 RESID 173 (N): CA 53.490 53.490 55.659 -2.169 RESID 173 (N): CB 38.900 38.900 38.663 0.237 RESID 173 (N): H 8.314 8.314 8.735 -0.421 RESID 174 (S): N 115.710 115.710 115.625 0.085 RESID 174 (S): HA 4.325 4.325 4.686 -0.361 RESID 174 (S): C 174.030 174.030 174.516 -0.486 RESID 174 (S): CA 58.800 58.800 56.191 2.609 RESID 174 (S): CB 63.730 63.730 62.687 1.044 RESID 174 (S): H 8.095 8.095 8.499 -0.404 RESID 175 (W): N 122.048 122.048 124.422 -2.374 RESID 175 (W): HA 4.790 4.790 4.666 0.124 RESID 175 (W): C 175.660 175.660 175.975 -0.315 RESID 175 (W): CA 57.240 57.240 58.831 -1.591 RESID 175 (W): CB 29.440 29.440 29.122 0.318 RESID 175 (W): H 7.990 7.990 7.725 0.265 RESID 176 (D): N 122.594 122.594 119.349 3.245 RESID 176 (D): HA 4.620 4.620 4.424 0.196 RESID 176 (D): C 175.110 175.110 175.932 -0.822 RESID 176 (D): CA 54.080 54.080 55.481 -1.401 RESID 176 (D): CB 40.600 40.600 41.179 -0.580 RESID 176 (D): H 8.115 8.115 8.010 0.105 RESID 177 (Y): N 117.300 117.300 118.356 -1.056 RESID 177 (Y): HA 4.815 4.815 4.429 0.386 RESID 177 (Y): C 174.950 174.950 174.472 0.478 RESID 177 (Y): CA 57.240 57.240 57.897 -0.656 RESID 177 (Y): CB 41.000 41.000 39.529 1.471 RESID 177 (Y): H 7.045 7.045 7.789 -0.744 RESID 178 (V): N 120.189 120.189 118.736 1.453 RESID 178 (V): HA 4.660 4.660 4.320 0.340 RESID 178 (V): C 174.880 174.880 173.605 1.275 RESID 178 (V): CA 58.720 58.720 57.420 1.300 RESID 178 (V): CB 35.020 35.020 33.529 1.490 RESID 178 (V): H 9.283 9.283 7.908 1.375 RESID 179 (P): HA 5.216 5.216 4.477 0.739 RESID 179 (P): C 175.260 175.260 175.807 -0.547 RESID 179 (P): CA 62.400 62.400 63.680 -1.280 RESID 179 (P): CB 31.300 31.300 31.790 -0.490 RESID 180 (S): N 121.727 121.727 117.092 4.635 RESID 180 (S): HA 5.673 5.673 4.781 0.892 RESID 180 (S): C 172.380 172.380 173.043 -0.663 RESID 180 (S): CA 57.200 57.200 56.964 0.236 RESID 180 (S): CB 67.500 67.500 66.320 1.181 RESID 180 (S): H 9.473 9.473 7.961 1.512 RESID 181 (Y): N 120.791 120.791 121.255 -0.464 RESID 181 (Y): HA 5.823 5.823 5.144 0.679 RESID 181 (Y): C 170.720 170.720 174.906 -4.186 RESID 181 (Y): CA 55.720 55.720 55.384 0.336 RESID 181 (Y): CB 42.660 42.660 41.470 1.190 RESID 181 (Y): H 10.038 10.038 9.056 0.982 RESID 182 (E): N 123.435 123.435 121.178 2.257 RESID 182 (E): HA 3.771 3.771 5.096 -1.325 RESID 182 (E): C 176.220 176.220 176.284 -0.064 RESID 182 (E): CA 52.820 52.820 54.188 -1.368 RESID 182 (E): CB 31.480 31.480 32.790 -1.310 RESID 182 (E): H 7.688 7.688 9.255 -1.567 RESID 183 (N): N 125.467 125.467 125.308 0.159 RESID 183 (N): HA 5.245 5.245 4.879 0.366 RESID 183 (N): C 177.730 177.730 176.459 1.271 RESID 183 (N): CA 50.570 50.570 51.981 -1.411 RESID 183 (N): CB 39.530 39.530 39.920 -0.391 RESID 183 (N): H 8.344 8.344 8.063 0.281 RESID 184 (K): N 117.274 117.274 116.996 0.278 RESID 184 (K): HA 3.884 3.884 3.923 -0.039 RESID 184 (K): C 176.600 176.600 177.704 -1.104 RESID 184 (K): CA 58.990 58.990 59.030 -0.040 RESID 184 (K): CB 32.080 32.080 31.791 0.289 RESID 184 (K): H 8.111 8.111 9.038 -0.927 RESID 185 (D): N 117.703 117.703 119.260 -1.557 RESID 185 (D): HA 4.665 4.665 4.431 0.234 RESID 185 (D): C 176.030 176.030 177.063 -1.033 RESID 185 (D): CA 54.650 54.650 54.835 -0.185 RESID 185 (D): CB 41.540 41.540 41.580 -0.040 RESID 185 (D): H 7.415 7.415 8.029 -0.614 RESID 186 (G): N 107.505 107.505 107.545 -0.040 RESID 186 (G): C 173.700 173.700 173.433 0.267 RESID 186 (G): CA 45.170 45.170 44.787 0.383 RESID 186 (G): H 8.061 8.061 8.692 -0.631 RESID 187 (N): N 118.100 118.100 117.678 0.422 RESID 187 (N): HA 4.937 4.937 4.583 0.354 RESID 187 (N): C 173.730 173.730 174.941 -1.211 RESID 187 (N): CA 52.180 52.180 52.111 0.070 RESID 187 (N): CB 40.390 40.390 39.998 0.392 RESID 187 (N): H 7.548 7.548 8.246 -0.698 RESID 188 (W): N 121.730 121.730 121.293 0.437 RESID 188 (W): HA 5.152 5.152 5.121 0.031 RESID 188 (W): C 176.260 176.260 176.383 -0.123 RESID 188 (W): CA 56.840 56.840 56.734 0.106 RESID 188 (W): CB 29.820 29.820 30.948 -1.128 RESID 188 (W): H 8.536 8.536 8.163 0.373 RESID 189 (M): N 122.532 122.532 121.781 0.751 RESID 189 (M): HA 4.760 4.760 4.820 -0.060 RESID 189 (M): C 175.420 175.420 174.743 0.677 RESID 189 (M): CA 53.290 53.290 53.297 -0.007 RESID 189 (M): CB 35.040 35.040 36.696 -1.656 RESID 189 (M): H 9.013 9.013 9.416 -0.403 RESID 190 (L): N 121.676 121.676 124.427 -2.751 RESID 190 (L): HA 4.631 4.631 4.376 0.255 RESID 190 (L): C 177.510 177.510 177.069 0.441 RESID 190 (L): CA 55.210 55.210 55.383 -0.173 RESID 190 (L): CB 41.670 41.670 41.865 -0.195 RESID 190 (L): H 8.566 8.566 8.845 -0.279 RESID 191 (V): N 121.066 121.066 124.950 -3.884 RESID 191 (V): HA 3.686 3.686 3.293 0.393 RESID 191 (V): C 176.318 176.318 177.029 -0.711 RESID 191 (V): CA 64.830 64.830 64.293 0.537 RESID 191 (V): CB 32.090 32.090 32.018 0.072 RESID 191 (V): H 7.817 7.817 7.615 0.202 RESID 192 (G): N 114.920 114.920 115.613 -0.693 RESID 192 (G): C 174.350 174.350 174.503 -0.153 RESID 192 (G): CA 43.470 43.470 45.368 -1.898 RESID 192 (G): H 8.748 8.748 8.588 0.160 RESID 193 (D): N 121.601 121.601 120.963 0.638 RESID 193 (D): HA 4.329 4.329 4.501 -0.172 RESID 193 (D): C 175.690 175.690 176.690 -1.000 RESID 193 (D): CA 56.310 56.310 56.075 0.235 RESID 193 (D): CB 40.610 40.610 41.528 -0.918 RESID 193 (D): H 8.367 8.367 8.174 0.193 RESID 194 (V): N 112.065 112.065 116.396 -4.331 RESID 194 (V): HA 5.003 5.003 4.568 0.435 RESID 194 (V): C 174.080 174.080 173.645 0.435 RESID 194 (V): CA 58.350 58.350 58.870 -0.520 RESID 194 (V): CB 32.930 32.930 31.093 1.837 RESID 194 (V): H 7.377 7.377 7.782 -0.405 RESID 195 (P): HA 4.711 4.711 4.512 0.199 RESID 195 (P): C 176.920 176.920 177.817 -0.897 RESID 195 (P): CA 63.660 63.660 63.116 0.544 RESID 195 (P): CB 33.210 33.210 32.497 0.713 RESID 196 (W): N 124.195 124.195 127.195 -3.000 RESID 196 (W): HA 4.199 4.199 4.512 -0.313 RESID 196 (W): C 172.670 172.670 175.712 -3.042 RESID 196 (W): CA 61.970 61.970 61.193 0.777 RESID 196 (W): CB 26.790 26.790 27.780 -0.990 RESID 196 (W): H 9.414 9.414 8.815 0.599 RESID 197 (P): HA 4.011 4.011 3.916 0.095 RESID 197 (P): C 179.220 179.220 178.638 0.582 RESID 197 (P): CA 66.040 66.040 66.244 -0.204 RESID 197 (P): CB 30.620 30.620 31.397 -0.777 RESID 198 (M): N 114.813 114.813 116.131 -1.318 RESID 198 (M): HA 4.240 4.240 4.075 0.165 RESID 198 (M): C 178.600 178.600 178.192 0.408 RESID 198 (M): CA 57.610 57.610 59.344 -1.734 RESID 198 (M): CB 32.580 32.580 32.458 0.123 RESID 198 (M): H 6.956 6.956 7.272 -0.316 RESID 199 (F): N 124.744 124.744 121.130 3.614 RESID 199 (F): HA 3.752 3.752 4.100 -0.348 RESID 199 (F): C 176.220 176.220 177.482 -1.262 RESID 199 (F): CA 60.440 60.440 61.558 -1.118 RESID 199 (F): CB 39.420 39.420 39.133 0.287 RESID 199 (F): H 7.852 7.852 8.465 -0.613 RESID 200 (V): N 117.581 117.581 117.225 0.356 RESID 200 (V): HA 2.725 2.725 2.979 -0.254 RESID 200 (V): C 176.940 176.940 176.259 0.681 RESID 200 (V): CA 66.010 66.010 65.434 0.576 RESID 200 (V): CB 31.020 31.020 31.282 -0.262 RESID 200 (V): H 7.538 7.538 7.825 -0.287 RESID 201 (D): N 114.814 114.814 115.398 -0.584 RESID 201 (D): HA 4.419 4.419 4.315 0.104 RESID 201 (D): C 177.150 177.150 177.078 0.072 RESID 201 (D): CA 56.140 56.140 56.192 -0.052 RESID 201 (D): CB 42.100 42.100 41.469 0.631 RESID 201 (D): H 6.829 6.829 7.344 -0.515 RESID 202 (T): N 107.956 107.956 113.411 -5.455 RESID 202 (T): HA 4.409 4.409 4.129 0.280 RESID 202 (T): C 173.950 173.950 175.107 -1.157 RESID 202 (T): CA 61.910 61.910 62.829 -0.919 RESID 202 (T): CB 71.870 71.870 69.098 2.772 RESID 202 (T): H 7.317 7.317 7.846 -0.529 RESID 203 (C): N 122.140 122.140 121.234 0.906 RESID 203 (C): HA 4.061 4.061 3.596 0.465 RESID 203 (C): C 174.570 174.570 173.921 0.649 RESID 203 (C): CA 60.400 60.400 59.468 0.932 RESID 203 (C): CB 26.460 26.460 27.840 -1.380 RESID 203 (C): H 7.741 7.741 7.281 0.460 RESID 204 (K): N 127.007 127.007 124.825 2.182 RESID 204 (K): HA 4.529 4.529 4.450 0.079 RESID 204 (K): C 174.500 174.500 176.226 -1.726 RESID 204 (K): CA 56.450 56.450 56.583 -0.133 RESID 204 (K): CB 34.080 34.080 34.738 -0.658 RESID 204 (K): H 9.397 9.397 7.872 1.525 RESID 205 (R): N 116.293 116.293 119.133 -2.840 RESID 205 (R): HA 4.742 4.742 4.684 0.058 RESID 205 (R): C 173.430 173.430 173.288 0.142 RESID 205 (R): CA 56.330 56.330 55.539 0.791 RESID 205 (R): CB 33.650 33.650 33.654 -0.004 RESID 205 (R): H 7.618 7.618 7.698 -0.080 RESID 206 (L): N 121.938 121.938 126.482 -4.544 RESID 206 (L): HA 5.587 5.587 5.066 0.521 RESID 206 (L): C 175.560 175.560 174.125 1.435 RESID 206 (L): CA 54.590 54.590 54.379 0.211 RESID 206 (L): CB 48.280 48.280 45.812 2.469 RESID 206 (L): H 8.970 8.970 8.768 0.202 RESID 207 (R): N 123.937 123.937 123.320 0.617 RESID 207 (R): HA 5.171 5.171 5.224 -0.053 RESID 207 (R): C 174.620 174.620 174.328 0.292 RESID 207 (R): CA 54.770 54.770 54.413 0.358 RESID 207 (R): CB 35.230 35.230 33.831 1.399 RESID 207 (R): H 9.493 9.493 8.275 1.218 RESID 208 (L): N 128.458 128.458 121.822 6.636 RESID 208 (L): HA 4.717 4.717 4.774 -0.057 RESID 208 (L): C 174.230 174.230 176.171 -1.941 RESID 208 (L): CA 54.370 54.370 53.339 1.031 RESID 208 (L): CB 41.210 41.210 43.371 -2.161 RESID 208 (L): H 9.097 9.097 7.893 1.204 RESID 209 (M): N 123.141 123.141 121.298 1.843 RESID 209 (M): HA 4.632 4.632 4.384 0.248 RESID 209 (M): C 175.320 175.320 175.629 -0.309 RESID 209 (M): CA 54.090 54.090 55.473 -1.383 RESID 209 (M): CB 35.800 35.800 32.390 3.410 RESID 209 (M): H 8.396 8.396 8.509 -0.113 RESID 210 (K): N 123.892 123.892 123.693 0.199 RESID 210 (K): HA 3.922 3.922 4.602 -0.680 RESID 210 (K): C 177.680 177.680 176.865 0.815 RESID 210 (K): CA 56.710 56.710 55.138 1.572 RESID 210 (K): CB 32.750 32.750 35.419 -2.669 RESID 210 (K): H 9.029 9.029 8.400 0.629 RESID 211 (G): N 112.179 112.179 111.890 0.289 RESID 211 (G): C 174.650 174.650 175.012 -0.362 RESID 211 (G): CA 46.450 46.450 45.815 0.635 RESID 211 (G): H 8.277 8.277 8.634 -0.357 RESID 212 (S): N 114.048 114.048 116.625 -2.577 RESID 212 (S): HA 4.259 4.259 4.331 -0.072 RESID 212 (S): C 174.810 174.810 176.147 -1.337 RESID 212 (S): CA 58.990 58.990 59.960 -0.970 RESID 212 (S): CB 63.390 63.390 63.042 0.348 RESID 212 (S): H 8.160 8.160 8.045 0.115 RESID 213 (D): N 121.457 121.457 122.257 -0.800 RESID 213 (D): HA 4.593 4.593 4.325 0.268 RESID 213 (D): C 176.150 176.150 176.749 -0.599 RESID 213 (D): CA 54.750 54.750 56.307 -1.557 RESID 213 (D): CB 41.230 41.230 39.446 1.784 RESID 213 (D): H 7.979 7.979 7.885 0.094 RESID 214 (A): N 123.338 123.338 120.438 2.900 RESID 214 (A): HA 4.261 4.261 4.268 -0.007 RESID 214 (A): C 177.420 177.420 177.777 -0.357 RESID 214 (A): CA 52.630 52.630 53.710 -1.080 RESID 214 (A): CB 19.210 19.210 19.757 -0.547 RESID 214 (A): H 7.904 7.904 7.415 0.489 RESID 215 (I): N 118.593 118.593 116.965 1.628 RESID 215 (I): HA 4.057 4.057 4.142 -0.085 RESID 215 (I): C 176.550 176.550 177.910 -1.360 RESID 215 (I): CA 61.650 61.650 62.231 -0.581 RESID 215 (I): CB 38.510 38.510 39.157 -0.647 RESID 215 (I): H 7.709 7.709 7.741 -0.032 RESID 216 (G): N 112.445 112.445 108.336 4.109 RESID 216 (G): C 173.280 173.280 175.272 -1.992 RESID 216 (G): CA 45.330 45.330 46.514 -1.184 RESID 216 (G): H 8.297 8.297 8.247 0.050 N HA C CA CB H RESID 108 (E): 5.513 0.326 0.996 -0.024 1.443 0.043 RESID 109 (A): 7.088 0.078 1.463 0.038 -0.222 0.264 RESID 110 (A): 2.038 -0.158 2.546 0.148 0.052 0.361 RESID 111 (A): 1.083 0.315 1.433 0.003 -2.760 0.967 RESID 112 (F): -2.000 -0.176 3.004 1.081 -1.847 -0.634 RESID 113 (V): -3.796 -0.311 -0.960 -0.356 0.623 0.376 RESID 114 (K): -3.761 0.327 -0.304 -0.393 0.808 0.399 RESID 115 (V): 0.350 0.083 -0.636 -0.823 1.694 0.304 RESID 116 (S): -1.287 0.088 -0.658 -0.090 1.123 0.076 RESID 117 (M): -0.486 0.154 0.358 0.007 0.625 0.802 RESID 118 (D): 2.801 -0.274 -1.075 0.654 -1.414 0.542 RESID 119 (G): ----- ----- -0.190 0.465 ----- ----- RESID 120 (A): -3.051 0.144 2.141 -1.688 1.210 0.098 RESID 121 (P): ----- 0.228 ----- -0.758 2.294 ----- RESID 122 (Y): ----- 0.451 0.099 -1.365 -1.438 ----- RESID 123 (L): -3.164 0.240 ----- -0.417 1.073 -0.029 RESID 124 (R): -2.706 ----- 0.873 -2.423 -0.989 0.299 RESID 125 (K): -2.874 0.086 -1.137 0.503 1.136 0.010 RESID 126 (I): 3.487 0.016 -1.342 0.435 0.123 0.348 RESID 127 (D): 3.331 -0.512 1.305 -1.543 -1.865 -0.320 RESID 128 (L): -0.319 -0.189 0.203 1.104 0.272 0.162 RESID 129 (R): -5.013 0.248 0.424 -1.063 0.308 0.004 RESID 130 (M): -2.353 0.084 -1.114 -1.375 -0.071 0.096 RESID 131 (Y): 1.390 0.107 -0.627 -0.259 2.998 0.183 RESID 132 (K): -6.860 -0.282 -1.271 -2.668 0.496 -0.348 RESID 133 (S): -2.029 -0.491 -1.163 1.186 0.854 -1.165 RESID 134 (Y): -5.323 0.390 2.099 2.607 0.185 -0.133 RESID 135 (D): ----- 0.645 0.652 0.053 0.832 ----- RESID 136 (E): 0.054 0.069 1.417 0.893 1.940 -0.915 RESID 137 (L): -2.060 -0.171 -0.709 -0.616 -0.579 -0.113 RESID 138 (S): 0.019 0.055 1.056 0.948 ----- 0.403 RESID 139 (N): -0.741 0.029 -0.136 0.462 0.211 -0.090 RESID 140 (A): -0.253 0.305 1.362 0.351 0.673 -0.490 RESID 141 (L): -0.427 0.356 0.257 0.552 1.028 0.244 RESID 142 (S): -0.627 0.022 -0.023 -0.721 -0.339 0.102 RESID 143 (N): -1.136 0.034 -0.448 -0.493 0.312 -0.176 RESID 144 (M): -0.722 -0.040 -1.568 -1.126 1.440 -0.480 RESID 145 (F): -0.314 0.309 ----- 0.129 1.972 -1.017 RESID 147 (S): ----- -0.228 -0.369 0.008 0.214 ----- RESID 148 (F): -1.688 0.341 -0.090 -1.896 0.283 -0.060 RESID 149 (T): 1.275 0.923 ----- 1.534 0.507 0.506 RESID 150 (M): -3.221 ----- 1.680 -0.033 ----- 0.612 RESID 151 (G): ----- ----- 0.291 0.391 ----- ----- RESID 152 (K): 1.038 0.083 0.337 -1.566 0.220 -0.270 RESID 153 (H): 5.064 -0.147 2.781 -0.179 1.384 0.653 RESID 154 (G): -3.299 ----- 0.465 0.620 ----- 0.379 RESID 155 (G): ----- ----- -1.039 -0.386 ----- ----- RESID 156 (E): 3.365 0.202 -0.096 -0.654 1.171 0.076 RESID 157 (E): 2.820 0.017 0.025 0.612 1.018 0.683 RESID 158 (G): 4.406 ----- -1.555 -0.051 ----- 0.487 RESID 159 (M): -1.116 0.300 -1.592 -3.366 0.702 0.366 RESID 160 (I): 5.435 0.214 -1.403 -3.353 1.580 0.526 RESID 161 (D): 2.813 0.193 -0.987 -2.706 0.602 0.126 RESID 162 (F): 4.499 -0.160 -0.464 -0.515 -0.475 0.490 RESID 163 (M): 0.419 0.130 -1.277 -3.168 -1.405 -0.095 RESID 164 (N): 0.123 0.214 -1.784 -3.271 0.051 -0.532 RESID 165 (E): 0.759 0.107 -2.086 -1.596 0.559 0.519 RESID 166 (R): 2.686 -0.119 -1.870 0.596 0.336 0.670 RESID 167 (K): -1.644 0.201 -1.511 -3.551 0.602 -0.215 RESID 168 (L): 2.777 0.192 -0.850 -1.858 -0.201 0.673 RESID 169 (M): 1.286 0.364 -2.161 -3.334 0.430 0.425 RESID 170 (D): -0.521 0.141 -2.468 -2.529 0.063 -0.608 RESID 171 (L): 1.201 0.189 -1.286 -2.523 -0.177 -0.165 RESID 172 (V): 3.479 0.195 -2.233 -2.495 1.316 0.074 RESID 173 (N): 1.988 0.139 -1.525 -2.169 0.237 -0.421 RESID 174 (S): 0.085 -0.361 -0.486 2.609 1.044 -0.404 RESID 175 (W): -2.374 0.124 -0.315 -1.591 0.318 0.265 RESID 176 (D): 3.245 0.196 -0.822 -1.401 -0.580 0.105 RESID 177 (Y): -1.056 0.386 0.478 -0.656 1.471 -0.744 RESID 178 (V): 1.453 0.340 1.275 1.300 1.490 1.375 RESID 179 (P): ----- 0.739 -0.547 -1.280 -0.490 ----- RESID 180 (S): 4.635 0.892 -0.663 0.236 1.181 1.512 RESID 181 (Y): -0.464 0.679 -4.186 0.336 1.190 0.982 RESID 182 (E): 2.257 -1.325 -0.064 -1.368 -1.310 -1.567 RESID 183 (N): 0.159 0.366 1.271 -1.411 -0.391 0.281 RESID 184 (K): 0.278 -0.039 -1.104 -0.040 0.289 -0.927 RESID 185 (D): -1.557 0.234 -1.033 -0.185 -0.040 -0.614 RESID 186 (G): -0.040 ----- 0.267 0.383 ----- -0.631 RESID 187 (N): 0.422 0.354 -1.211 0.070 0.392 -0.698 RESID 188 (W): 0.437 0.031 -0.123 0.106 -1.128 0.373 RESID 189 (M): 0.751 -0.060 0.677 -0.007 -1.656 -0.403 RESID 190 (L): -2.751 0.255 0.441 -0.173 -0.195 -0.279 RESID 191 (V): -3.884 0.393 -0.711 0.537 0.072 0.202 RESID 192 (G): -0.693 ----- -0.153 -1.898 ----- 0.160 RESID 193 (D): 0.638 -0.172 -1.000 0.235 -0.918 0.193 RESID 194 (V): -4.331 0.435 0.435 -0.520 1.837 -0.405 RESID 195 (P): ----- 0.199 -0.897 0.544 0.713 ----- RESID 196 (W): -3.000 -0.313 -3.042 0.777 -0.990 0.599 RESID 197 (P): ----- 0.095 0.582 -0.204 -0.777 ----- RESID 198 (M): -1.318 0.165 0.408 -1.734 0.123 -0.316 RESID 199 (F): 3.614 -0.348 -1.262 -1.118 0.287 -0.613 RESID 200 (V): 0.356 -0.254 0.681 0.576 -0.262 -0.287 RESID 201 (D): -0.584 0.104 0.072 -0.052 0.631 -0.515 RESID 202 (T): -5.455 0.280 -1.157 -0.919 2.772 -0.529 RESID 203 (C): 0.906 0.465 0.649 0.932 -1.380 0.460 RESID 204 (K): 2.182 0.079 -1.726 -0.133 -0.658 1.525 RESID 205 (R): -2.840 0.058 0.142 0.791 -0.004 -0.080 RESID 206 (L): -4.544 0.521 1.435 0.211 2.469 0.202 RESID 207 (R): 0.617 -0.053 0.292 0.358 1.399 1.218 RESID 208 (L): 6.636 -0.057 -1.941 1.031 -2.161 1.204 RESID 209 (M): 1.843 0.248 -0.309 -1.383 3.410 -0.113 RESID 210 (K): 0.199 -0.680 0.815 1.572 -2.669 0.629 RESID 211 (G): 0.289 ----- -0.362 0.635 ----- -0.357 RESID 212 (S): -2.577 -0.072 -1.337 -0.970 0.348 0.115 RESID 213 (D): -0.800 0.268 -0.599 -1.557 1.784 0.094 RESID 214 (A): 2.900 -0.007 -0.357 -1.080 -0.547 0.489 RESID 215 (I): 1.628 -0.085 -1.360 -0.581 -0.647 -0.032 RESID 216 (G): 4.109 ----- -1.992 -1.184 ----- 0.050 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 98 Average Difference: -0.114 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 111 Average Difference: -0.109 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.269 ppm Count: 105 Average Difference: 0.296 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 1.353 ppm Count: 109 Average Difference: 0.479 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 98 Average Difference: -0.306 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 98 Average Difference: -0.077 +/- 0.563 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.133 0.261 RESID 107 (P): C 177.240 177.240 176.852 0.388 RESID 107 (P): CA 63.440 63.440 63.448 -0.008 RESID 107 (P): CB 32.080 32.080 32.120 -0.040 RESID 108 (E): N 120.900 120.900 116.399 4.501 RESID 108 (E): HA 4.224 4.224 3.974 0.250 RESID 108 (E): C 176.160 176.160 175.324 0.836 RESID 108 (E): CA 56.640 56.640 57.236 -0.597 RESID 108 (E): CB 29.820 29.820 28.620 1.200 RESID 108 (E): H 8.619 8.619 8.488 0.131 RESID 109 (A): N 124.933 124.933 119.143 5.790 RESID 109 (A): HA 4.235 4.235 4.144 0.091 RESID 109 (A): C 177.000 177.000 175.600 1.400 RESID 109 (A): CA 52.330 52.330 52.177 0.153 RESID 109 (A): CB 19.410 19.410 19.543 -0.133 RESID 109 (A): H 8.177 8.177 7.916 0.261 RESID 110 (A): N 122.832 122.832 121.414 1.418 RESID 110 (A): HA 4.143 4.143 4.247 -0.104 RESID 110 (A): C 176.930 176.930 174.714 2.216 RESID 110 (A): CA 52.450 52.450 51.980 0.470 RESID 110 (A): CB 19.860 19.860 20.314 -0.454 RESID 110 (A): H 8.022 8.022 7.768 0.254 RESID 111 (A): N 126.532 126.532 125.281 1.251 RESID 111 (A): HA 4.499 4.499 4.183 0.316 RESID 111 (A): C 176.030 176.030 174.449 1.581 RESID 111 (A): CA 51.310 51.310 51.196 0.114 RESID 111 (A): CB 19.380 19.380 21.744 -2.364 RESID 111 (A): H 8.447 8.447 7.331 1.116 RESID 112 (F): N 117.718 117.718 120.093 -2.375 RESID 112 (F): HA 5.243 5.243 5.368 -0.125 RESID 112 (F): C 177.190 177.190 174.135 3.055 RESID 112 (F): CA 57.880 57.880 57.036 0.844 RESID 112 (F): CB 40.400 40.400 42.294 -1.894 RESID 112 (F): H 7.892 7.892 8.541 -0.649 RESID 113 (V): N 118.379 118.379 122.371 -3.992 RESID 113 (V): HA 4.572 4.572 4.781 -0.209 RESID 113 (V): C 174.840 174.840 175.504 -0.664 RESID 113 (V): CA 60.090 60.090 60.579 -0.489 RESID 113 (V): CB 35.480 35.480 34.346 1.134 RESID 113 (V): H 9.181 9.181 8.960 0.221 RESID 114 (K): N 122.749 122.749 126.677 -3.928 RESID 114 (K): HA 4.932 4.932 4.606 0.326 RESID 114 (K): C 175.590 175.590 175.712 -0.122 RESID 114 (K): CA 56.230 56.230 56.694 -0.464 RESID 114 (K): CB 34.390 34.390 33.650 0.740 RESID 114 (K): H 8.579 8.579 8.092 0.487 RESID 115 (V): N 121.189 121.189 123.304 -2.115 RESID 115 (V): HA 5.091 5.091 4.932 0.159 RESID 115 (V): C 174.010 174.010 174.755 -0.745 RESID 115 (V): CA 60.360 60.360 61.053 -0.693 RESID 115 (V): CB 34.430 34.430 33.219 1.211 RESID 115 (V): H 9.029 9.029 8.566 0.463 RESID 116 (S): N 120.227 120.227 122.157 -1.930 RESID 116 (S): HA 5.058 5.058 5.270 -0.212 RESID 116 (S): C 171.710 171.710 172.673 -0.963 RESID 116 (S): CA 56.050 56.050 55.893 0.157 RESID 116 (S): CB 66.730 66.730 66.124 0.607 RESID 116 (S): H 8.278 8.278 8.349 -0.071 RESID 117 (M): N 122.634 122.634 125.952 -3.318 RESID 117 (M): HA 4.620 4.620 4.786 -0.166 RESID 117 (M): C 174.980 174.980 174.692 0.288 RESID 117 (M): CA 53.960 53.960 54.758 -0.798 RESID 117 (M): CB 35.600 35.600 35.476 0.124 RESID 117 (M): H 9.327 9.327 8.760 0.567 RESID 118 (D): N 128.529 128.529 127.216 1.313 RESID 118 (D): HA 4.260 4.260 4.597 -0.337 RESID 118 (D): C 176.280 176.280 177.037 -0.757 RESID 118 (D): CA 56.300 56.300 55.488 0.812 RESID 118 (D): CB 40.030 40.030 41.977 -1.947 RESID 118 (D): H 8.371 8.371 7.953 0.418 RESID 119 (G): C 173.272 173.272 173.696 -0.424 RESID 119 (G): CA 45.300 45.300 44.978 0.322 RESID 120 (A): N 123.553 123.553 126.839 -3.286 RESID 120 (A): HA 4.665 4.665 4.524 0.141 RESID 120 (A): C 177.420 177.420 175.447 1.973 RESID 120 (A): CA 49.070 49.070 50.904 -1.834 RESID 120 (A): CB 19.880 19.880 18.631 1.249 RESID 120 (A): H 8.100 8.100 7.961 0.139 RESID 121 (P): HA 4.580 4.580 4.470 0.110 RESID 121 (P): CA 62.530 62.530 63.432 -0.902 RESID 121 (P): CB 34.650 34.650 32.329 2.321 RESID 122 (Y): HA 4.782 4.782 4.453 0.329 RESID 122 (Y): C 174.700 174.700 173.787 0.913 RESID 122 (Y): CA 56.140 56.140 58.258 -2.118 RESID 122 (Y): CB 39.520 39.520 41.565 -2.045 RESID 123 (L): N 123.240 123.240 126.752 -3.512 RESID 123 (L): HA 5.075 5.075 4.873 0.202 RESID 123 (L): CA 54.530 54.530 54.647 -0.117 RESID 123 (L): CB 44.650 44.650 44.763 -0.113 RESID 123 (L): H 8.654 8.654 7.797 0.857 RESID 124 (R): N 120.697 120.697 125.066 -4.369 RESID 124 (R): C 174.580 174.580 173.724 0.856 RESID 124 (R): CA 53.480 53.480 54.898 -1.417 RESID 124 (R): CB 33.770 33.770 34.751 -0.981 RESID 124 (R): H 8.628 8.628 8.258 0.370 RESID 125 (K): N 120.083 120.083 126.470 -6.387 RESID 125 (K): HA 5.386 5.386 4.996 0.390 RESID 125 (K): C 175.079 175.079 176.173 -1.094 RESID 125 (K): CA 55.480 55.480 55.469 0.011 RESID 125 (K): CB 35.570 35.570 33.523 2.047 RESID 125 (K): H 8.444 8.444 8.425 0.019 RESID 126 (I): N 119.701 119.701 120.543 -0.842 RESID 126 (I): HA 4.762 4.762 4.740 0.022 RESID 126 (I): C 172.190 172.190 173.492 -1.302 RESID 126 (I): CA 59.740 59.740 59.133 0.607 RESID 126 (I): CB 42.850 42.850 42.390 0.460 RESID 126 (I): H 9.072 9.072 8.738 0.334 RESID 127 (D): N 124.216 124.216 121.371 2.845 RESID 127 (D): HA 4.691 4.691 5.086 -0.395 RESID 127 (D): C 177.490 177.490 176.261 1.229 RESID 127 (D): CA 51.650 51.650 53.123 -1.473 RESID 127 (D): CB 40.650 40.650 42.358 -1.708 RESID 127 (D): H 8.536 8.536 8.765 -0.229 RESID 128 (L): N 123.495 123.495 123.998 -0.503 RESID 128 (L): HA 4.251 4.251 4.400 -0.149 RESID 128 (L): C 178.320 178.320 178.011 0.309 RESID 128 (L): CA 57.640 57.640 56.690 0.950 RESID 128 (L): CB 42.650 42.650 42.334 0.316 RESID 128 (L): H 8.824 8.824 8.671 0.153 RESID 129 (R): N 113.196 113.196 118.141 -4.945 RESID 129 (R): HA 4.244 4.244 3.966 0.278 RESID 129 (R): C 177.870 177.870 177.504 0.366 RESID 129 (R): CA 57.520 57.520 58.374 -0.854 RESID 129 (R): CB 29.070 29.070 29.103 -0.033 RESID 129 (R): H 8.187 8.187 8.277 -0.090 RESID 130 (M): N 115.476 115.476 117.581 -2.105 RESID 130 (M): HA 4.076 4.076 3.999 0.077 RESID 130 (M): C 174.890 174.890 176.041 -1.151 RESID 130 (M): CA 55.880 55.880 56.951 -1.071 RESID 130 (M): CB 31.830 31.830 32.024 -0.194 RESID 130 (M): H 7.441 7.441 7.305 0.136 RESID 131 (Y): N 118.377 118.377 117.079 1.298 RESID 131 (Y): HA 4.818 4.818 4.702 0.116 RESID 131 (Y): C 174.610 174.610 175.144 -0.534 RESID 131 (Y): CA 56.410 56.410 56.596 -0.186 RESID 131 (Y): CB 41.180 41.180 37.945 3.235 RESID 131 (Y): H 7.458 7.458 7.340 0.118 RESID 132 (K): N 115.547 115.547 122.454 -6.907 RESID 132 (K): HA 4.331 4.331 4.585 -0.254 RESID 132 (K): C 174.910 174.910 175.624 -0.714 RESID 132 (K): CA 54.940 54.940 57.578 -2.638 RESID 132 (K): CB 33.960 33.960 33.327 0.633 RESID 132 (K): H 8.515 8.515 8.710 -0.195 RESID 133 (S): N 109.450 109.450 111.498 -2.048 RESID 133 (S): HA 3.386 3.386 3.670 -0.284 RESID 133 (S): C 173.020 173.020 174.195 -1.175 RESID 133 (S): CA 55.890 55.890 55.090 0.800 RESID 133 (S): CB 65.880 65.880 64.428 1.452 RESID 133 (S): H 6.309 6.309 7.381 -1.072 RESID 134 (Y): N 118.207 118.207 123.703 -5.496 RESID 134 (Y): HA 4.124 4.124 3.998 0.126 RESID 134 (Y): C 178.240 178.240 176.406 1.834 RESID 134 (Y): CA 62.280 62.280 59.373 2.908 RESID 134 (Y): CB 37.580 37.580 37.239 0.341 RESID 134 (Y): H 8.096 8.096 7.755 0.341 RESID 135 (D): HA 4.375 4.375 4.341 0.034 RESID 135 (D): C 178.480 178.480 178.031 0.449 RESID 135 (D): CA 57.490 57.490 57.736 -0.246 RESID 135 (D): CB 40.200 40.200 39.667 0.533 RESID 136 (E): N 119.614 119.614 119.836 -0.222 RESID 136 (E): HA 3.995 3.995 3.993 0.002 RESID 136 (E): C 179.910 179.910 178.618 1.292 RESID 136 (E): CA 59.450 59.450 58.678 0.772 RESID 136 (E): CB 30.680 30.680 28.773 1.907 RESID 136 (E): H 7.486 7.486 8.471 -0.985 RESID 137 (L): N 120.713 120.713 122.703 -1.990 RESID 137 (L): HA 3.458 3.458 3.729 -0.271 RESID 137 (L): C 177.670 177.670 178.288 -0.618 RESID 137 (L): CA 57.720 57.720 58.421 -0.701 RESID 137 (L): CB 41.520 41.520 42.121 -0.601 RESID 137 (L): H 7.701 7.701 7.939 -0.238 RESID 138 (S): N 114.723 114.723 114.954 -0.231 RESID 138 (S): HA 4.017 4.017 4.032 -0.015 RESID 138 (S): C 177.685 177.685 176.776 0.909 RESID 138 (S): CA 62.550 62.550 62.580 -0.030 RESID 138 (S): H 8.792 8.792 8.117 0.675 RESID 139 (N): N 119.177 119.177 120.523 -1.346 RESID 139 (N): HA 4.378 4.378 4.451 -0.073 RESID 139 (N): C 177.141 177.141 177.296 -0.155 RESID 139 (N): CA 56.490 56.490 56.745 -0.255 RESID 139 (N): CB 38.750 38.750 38.389 0.361 RESID 139 (N): H 7.670 7.670 7.673 -0.003 RESID 140 (A): N 122.872 122.872 123.077 -0.205 RESID 140 (A): HA 4.183 4.183 3.991 0.192 RESID 140 (A): C 181.080 181.080 179.739 1.341 RESID 140 (A): CA 55.290 55.290 54.977 0.313 RESID 140 (A): CB 18.420 18.420 17.917 0.503 RESID 140 (A): H 7.728 7.728 8.266 -0.538 RESID 141 (L): N 118.281 118.281 119.174 -0.893 RESID 141 (L): HA 4.135 4.135 4.126 0.009 RESID 141 (L): C 178.750 178.750 179.292 -0.542 RESID 141 (L): CA 57.920 57.920 58.020 -0.100 RESID 141 (L): CB 41.670 41.670 41.082 0.588 RESID 141 (L): H 8.666 8.666 8.503 0.163 RESID 142 (S): N 113.847 113.847 114.937 -1.090 RESID 142 (S): HA 3.812 3.812 4.196 -0.384 RESID 142 (S): C 176.751 176.751 177.391 -0.640 RESID 142 (S): CA 61.100 61.100 62.234 -1.134 RESID 142 (S): CB 62.470 62.470 62.785 -0.315 RESID 142 (S): H 8.056 8.056 8.552 -0.496 RESID 143 (N): N 118.644 118.644 120.460 -1.816 RESID 143 (N): HA 4.575 4.575 4.671 -0.096 RESID 143 (N): C 177.294 177.294 178.049 -0.755 RESID 143 (N): CA 55.410 55.410 56.171 -0.761 RESID 143 (N): CB 39.080 39.080 38.915 0.165 RESID 143 (N): H 7.667 7.667 8.136 -0.469 RESID 144 (M): N 118.846 118.846 118.990 -0.144 RESID 144 (M): HA 4.104 4.104 4.249 -0.145 RESID 144 (M): C 176.950 176.950 178.724 -1.774 RESID 144 (M): CA 58.520 58.520 59.389 -0.869 RESID 144 (M): CB 34.110 34.110 33.127 0.983 RESID 144 (M): H 7.990 7.990 8.604 -0.614 RESID 145 (F): N 117.300 117.300 119.000 -1.700 RESID 145 (F): HA 4.626 4.626 4.538 0.088 RESID 145 (F): CA 59.540 59.540 60.507 -0.967 RESID 145 (F): CB 39.550 39.550 38.572 0.978 RESID 145 (F): H 7.940 7.940 9.034 -1.094 RESID 147 (S): HA 4.307 4.307 4.239 0.068 RESID 147 (S): C 175.150 175.150 176.502 -1.352 RESID 147 (S): CA 60.140 60.140 61.269 -1.129 RESID 147 (S): CB 62.920 62.920 62.839 0.081 RESID 148 (F): N 120.870 120.870 121.455 -0.585 RESID 148 (F): HA 4.614 4.614 4.185 0.429 RESID 148 (F): C 176.465 176.465 176.956 -0.491 RESID 148 (F): CA 58.970 58.970 60.829 -1.859 RESID 148 (F): CB 39.460 39.460 38.973 0.487 RESID 148 (F): H 7.904 7.904 7.723 0.181 RESID 149 (T): N 112.117 112.117 112.634 -0.517 RESID 149 (T): HA 4.567 4.567 3.757 0.810 RESID 149 (T): CA 62.610 62.610 64.167 -1.557 RESID 149 (T): CB 69.690 69.690 69.237 0.453 RESID 149 (T): H 7.948 7.948 7.594 0.354 RESID 150 (M): N 120.760 120.760 121.478 -0.718 RESID 150 (M): C 176.360 176.360 174.392 1.968 RESID 150 (M): CA 56.440 56.440 55.142 1.298 RESID 150 (M): H 8.117 8.117 7.063 1.054 RESID 151 (G): C 173.990 173.990 173.154 0.836 RESID 151 (G): CA 45.410 45.410 44.390 1.020 RESID 152 (K): N 120.290 120.290 119.661 0.629 RESID 152 (K): HA 4.267 4.267 4.091 0.176 RESID 152 (K): C 176.328 176.328 176.333 -0.005 RESID 152 (K): CA 56.170 56.170 57.197 -1.027 RESID 152 (K): CB 33.060 33.060 32.865 0.195 RESID 152 (K): H 8.022 8.022 8.404 -0.382 RESID 153 (H): N 120.620 120.620 118.756 1.864 RESID 153 (H): HA 4.457 4.457 4.679 -0.222 RESID 153 (H): C 176.610 176.610 174.029 2.581 RESID 153 (H): CA 55.940 55.940 56.085 -0.145 RESID 153 (H): CB 32.920 32.920 30.745 2.175 RESID 153 (H): H 8.339 8.339 7.605 0.734 RESID 154 (G): N 109.040 109.040 112.920 -3.880 RESID 154 (G): C 174.030 174.030 174.037 -0.007 RESID 154 (G): CA 45.500 45.500 44.446 1.054 RESID 154 (G): H 8.131 8.131 7.875 0.256 RESID 155 (G): C 174.370 174.370 175.447 -1.077 RESID 155 (G): CA 45.438 45.438 45.549 -0.111 RESID 156 (E): N 120.753 120.753 119.221 1.532 RESID 156 (E): HA 4.263 4.263 3.958 0.305 RESID 156 (E): C 176.850 176.850 177.624 -0.774 RESID 156 (E): CA 57.000 57.000 57.633 -0.633 RESID 156 (E): CB 30.150 30.150 29.227 0.923 RESID 156 (E): H 8.435 8.435 8.607 -0.172 RESID 157 (E): N 121.287 121.287 119.852 1.435 RESID 157 (E): HA 4.195 4.195 4.074 0.121 RESID 157 (E): C 177.050 177.050 177.013 0.037 RESID 157 (E): CA 57.260 57.260 57.038 0.222 RESID 157 (E): CB 29.960 29.960 29.687 0.273 RESID 157 (E): H 8.612 8.612 8.225 0.387 RESID 158 (G): N 109.340 109.340 104.190 5.150 RESID 158 (G): C 174.230 174.230 175.184 -0.954 RESID 158 (G): CA 45.410 45.410 44.904 0.506 RESID 158 (G): H 8.358 8.358 7.969 0.389 RESID 159 (M): N 119.686 119.686 120.431 -0.745 RESID 159 (M): HA 4.495 4.495 4.237 0.258 RESID 159 (M): C 176.290 176.290 178.581 -2.291 RESID 159 (M): CA 55.630 55.630 58.981 -3.351 RESID 159 (M): CB 32.930 32.930 32.350 0.580 RESID 159 (M): H 8.075 8.075 7.886 0.189 RESID 160 (I): N 121.601 121.601 112.513 9.088 RESID 160 (I): HA 4.056 4.056 4.088 -0.032 RESID 160 (I): C 175.770 175.770 176.394 -0.624 RESID 160 (I): CA 61.500 61.500 63.585 -2.085 RESID 160 (I): CB 38.760 38.760 38.021 0.739 RESID 160 (I): H 8.103 8.103 7.401 0.702 RESID 161 (D): N 123.441 123.441 119.318 4.123 RESID 161 (D): HA 4.601 4.601 4.749 -0.148 RESID 161 (D): C 176.330 176.330 176.456 -0.126 RESID 161 (D): CA 54.270 54.270 54.626 -0.356 RESID 161 (D): CB 41.020 41.020 41.856 -0.836 RESID 161 (D): H 8.308 8.308 7.821 0.487 RESID 162 (F): N 120.739 120.739 120.383 0.356 RESID 162 (F): HA 4.477 4.477 4.677 -0.200 RESID 162 (F): C 176.250 176.250 175.503 0.747 RESID 162 (F): CA 58.840 58.840 59.847 -1.007 RESID 162 (F): CB 39.180 39.180 40.838 -1.658 RESID 162 (F): H 8.120 8.120 8.244 -0.124 RESID 163 (M): N 119.679 119.679 116.959 2.720 RESID 163 (M): HA 4.318 4.318 4.037 0.281 RESID 163 (M): C 176.360 176.360 177.682 -1.322 RESID 163 (M): CA 56.250 56.250 57.695 -1.445 RESID 163 (M): CB 32.050 32.050 32.361 -0.311 RESID 163 (M): H 8.238 8.238 7.689 0.549 RESID 164 (N): N 118.520 118.520 118.375 0.145 RESID 164 (N): HA 4.600 4.600 4.359 0.241 RESID 164 (N): C 175.490 175.490 176.998 -1.508 RESID 164 (N): CA 53.950 53.950 56.362 -2.412 RESID 164 (N): CB 38.830 38.830 38.138 0.692 RESID 164 (N): H 8.106 8.106 8.620 -0.514 RESID 165 (E): N 120.721 120.721 118.296 2.425 RESID 165 (E): HA 4.171 4.171 4.034 0.137 RESID 165 (E): C 176.863 176.863 178.501 -1.638 RESID 165 (E): CA 57.540 57.540 59.099 -1.559 RESID 165 (E): CB 30.010 30.010 29.190 0.820 RESID 165 (E): H 8.363 8.363 8.352 0.011 RESID 166 (R): N 120.810 120.810 116.378 4.432 RESID 166 (R): HA 4.216 4.216 4.370 -0.154 RESID 166 (R): C 176.650 176.650 177.723 -1.073 RESID 166 (R): CA 56.920 56.920 55.413 1.507 RESID 166 (R): CB 30.240 30.240 29.834 0.406 RESID 166 (R): H 8.204 8.204 7.528 0.676 RESID 167 (K): N 121.032 121.032 123.032 -2.000 RESID 167 (K): HA 4.247 4.247 3.985 0.262 RESID 167 (K): C 176.970 176.970 178.375 -1.405 RESID 167 (K): CA 56.910 56.910 60.205 -3.295 RESID 167 (K): CB 32.710 32.710 32.098 0.612 RESID 167 (K): H 8.165 8.165 7.750 0.415 RESID 168 (L): N 121.735 121.735 118.654 3.081 RESID 168 (L): HA 4.242 4.242 3.952 0.290 RESID 168 (L): C 177.810 177.810 179.184 -1.374 RESID 168 (L): CA 56.230 56.230 57.729 -1.499 RESID 168 (L): CB 41.920 41.920 41.905 0.015 RESID 168 (L): H 8.134 8.134 7.498 0.636 RESID 169 (M): N 118.827 118.827 116.368 2.459 RESID 169 (M): HA 4.370 4.370 4.087 0.283 RESID 169 (M): C 176.250 176.250 178.745 -2.495 RESID 169 (M): CA 56.220 56.220 57.045 -0.825 RESID 169 (M): CB 32.680 32.680 31.005 1.675 RESID 169 (M): H 8.166 8.166 7.951 0.215 RESID 170 (D): N 120.092 120.092 121.343 -1.251 RESID 170 (D): HA 4.560 4.560 4.395 0.165 RESID 170 (D): C 176.460 176.460 178.809 -2.349 RESID 170 (D): CA 55.080 55.080 57.158 -2.078 RESID 170 (D): CB 40.960 40.960 40.911 0.049 RESID 170 (D): H 8.103 8.103 8.105 -0.002 RESID 171 (L): N 121.430 121.430 120.712 0.718 RESID 171 (L): HA 4.276 4.276 3.747 0.529 RESID 171 (L): C 177.690 177.690 178.277 -0.587 RESID 171 (L): CA 55.750 55.750 57.726 -1.976 RESID 171 (L): CB 42.300 42.300 42.066 0.234 RESID 171 (L): H 7.978 7.978 7.812 0.166 RESID 172 (V): N 119.177 119.177 114.922 4.255 RESID 172 (V): HA 3.951 3.951 2.193 1.758 RESID 172 (V): C 176.170 176.170 177.662 -1.492 RESID 172 (V): CA 63.200 63.200 65.357 -2.157 RESID 172 (V): CB 32.450 32.450 31.089 1.361 RESID 172 (V): H 7.961 7.961 7.644 0.317 RESID 173 (N): N 120.385 120.385 118.444 1.941 RESID 173 (N): HA 4.636 4.636 4.489 0.147 RESID 173 (N): C 175.410 175.410 177.016 -1.606 RESID 173 (N): CA 53.490 53.490 55.556 -2.066 RESID 173 (N): CB 38.900 38.900 38.852 0.048 RESID 173 (N): H 8.314 8.314 8.405 -0.091 RESID 174 (S): N 115.710 115.710 117.028 -1.318 RESID 174 (S): HA 4.325 4.325 4.673 -0.348 RESID 174 (S): C 174.030 174.030 174.063 -0.033 RESID 174 (S): CA 58.800 58.800 56.921 1.879 RESID 174 (S): CB 63.730 63.730 61.850 1.880 RESID 174 (S): H 8.095 8.095 8.520 -0.425 RESID 175 (W): N 122.048 122.048 123.747 -1.699 RESID 175 (W): HA 4.790 4.790 4.770 0.020 RESID 175 (W): C 175.660 175.660 176.486 -0.826 RESID 175 (W): CA 57.240 57.240 57.814 -0.574 RESID 175 (W): CB 29.440 29.440 29.695 -0.255 RESID 175 (W): H 7.990 7.990 8.032 -0.042 RESID 176 (D): N 122.594 122.594 117.658 4.936 RESID 176 (D): HA 4.620 4.620 4.586 0.034 RESID 176 (D): C 175.110 175.110 175.609 -0.499 RESID 176 (D): CA 54.080 54.080 54.264 -0.184 RESID 176 (D): CB 40.600 40.600 40.221 0.379 RESID 176 (D): H 8.115 8.115 8.219 -0.104 RESID 177 (Y): N 117.300 117.300 119.924 -2.624 RESID 177 (Y): HA 4.815 4.815 4.646 0.169 RESID 177 (Y): C 174.950 174.950 174.598 0.352 RESID 177 (Y): CA 57.240 57.240 58.333 -1.093 RESID 177 (Y): CB 41.000 41.000 40.286 0.714 RESID 177 (Y): H 7.045 7.045 7.830 -0.785 RESID 178 (V): N 120.189 120.189 118.205 1.984 RESID 178 (V): HA 4.660 4.660 4.646 0.014 RESID 178 (V): C 174.880 174.880 173.641 1.239 RESID 178 (V): CA 58.720 58.720 57.534 1.186 RESID 178 (V): CB 35.020 35.020 33.685 1.335 RESID 178 (V): H 9.283 9.283 8.256 1.027 RESID 179 (P): HA 5.216 5.216 4.494 0.722 RESID 179 (P): C 175.260 175.260 175.573 -0.313 RESID 179 (P): CA 62.400 62.400 63.816 -1.416 RESID 179 (P): CB 31.300 31.300 31.779 -0.479 RESID 180 (S): N 121.727 121.727 116.702 5.025 RESID 180 (S): HA 5.673 5.673 4.566 1.107 RESID 180 (S): C 172.380 172.380 172.460 -0.080 RESID 180 (S): CA 57.200 57.200 56.930 0.270 RESID 180 (S): CB 67.500 67.500 66.382 1.118 RESID 180 (S): H 9.473 9.473 8.061 1.412 RESID 181 (Y): N 120.791 120.791 120.304 0.487 RESID 181 (Y): HA 5.823 5.823 4.617 1.206 RESID 181 (Y): C 170.720 170.720 174.049 -3.329 RESID 181 (Y): CA 55.720 55.720 55.769 -0.049 RESID 181 (Y): CB 42.660 42.660 41.684 0.976 RESID 181 (Y): H 10.038 10.038 8.598 1.440 RESID 182 (E): N 123.435 123.435 119.732 3.703 RESID 182 (E): HA 3.771 3.771 5.067 -1.296 RESID 182 (E): C 176.220 176.220 175.928 0.292 RESID 182 (E): CA 52.820 52.820 53.896 -1.076 RESID 182 (E): CB 31.480 31.480 33.269 -1.789 RESID 182 (E): H 7.688 7.688 8.366 -0.678 RESID 183 (N): N 125.467 125.467 122.951 2.516 RESID 183 (N): HA 5.245 5.245 4.869 0.376 RESID 183 (N): C 177.730 177.730 176.223 1.507 RESID 183 (N): CA 50.570 50.570 51.872 -1.302 RESID 183 (N): CB 39.530 39.530 40.962 -1.432 RESID 183 (N): H 8.344 8.344 8.156 0.188 RESID 184 (K): N 117.274 117.274 117.265 0.009 RESID 184 (K): HA 3.884 3.884 4.044 -0.160 RESID 184 (K): C 176.600 176.600 176.931 -0.331 RESID 184 (K): CA 58.990 58.990 58.879 0.111 RESID 184 (K): CB 32.080 32.080 31.966 0.114 RESID 184 (K): H 8.111 8.111 8.365 -0.254 RESID 185 (D): N 117.703 117.703 119.129 -1.426 RESID 185 (D): HA 4.665 4.665 4.560 0.105 RESID 185 (D): C 176.030 176.030 176.700 -0.670 RESID 185 (D): CA 54.650 54.650 53.911 0.739 RESID 185 (D): CB 41.540 41.540 40.909 0.631 RESID 185 (D): H 7.415 7.415 8.323 -0.908 RESID 186 (G): N 107.505 107.505 107.234 0.271 RESID 186 (G): C 173.700 173.700 173.116 0.584 RESID 186 (G): CA 45.170 45.170 45.122 0.048 RESID 186 (G): H 8.061 8.061 7.739 0.322 RESID 187 (N): N 118.100 118.100 115.791 2.309 RESID 187 (N): HA 4.937 4.937 4.837 0.100 RESID 187 (N): C 173.730 173.730 174.828 -1.098 RESID 187 (N): CA 52.180 52.180 51.926 0.254 RESID 187 (N): CB 40.390 40.390 39.544 0.846 RESID 187 (N): H 7.548 7.548 7.928 -0.380 RESID 188 (W): N 121.730 121.730 122.908 -1.178 RESID 188 (W): HA 5.152 5.152 5.085 0.067 RESID 188 (W): C 176.260 176.260 176.410 -0.150 RESID 188 (W): CA 56.840 56.840 57.325 -0.485 RESID 188 (W): CB 29.820 29.820 30.493 -0.673 RESID 188 (W): H 8.536 8.536 8.578 -0.042 RESID 189 (M): N 122.532 122.532 122.521 0.011 RESID 189 (M): HA 4.760 4.760 4.810 -0.050 RESID 189 (M): C 175.420 175.420 174.639 0.781 RESID 189 (M): CA 53.290 53.290 53.463 -0.173 RESID 189 (M): CB 35.040 35.040 36.695 -1.655 RESID 189 (M): H 9.013 9.013 9.094 -0.081 RESID 190 (L): N 121.676 121.676 123.621 -1.945 RESID 190 (L): HA 4.631 4.631 4.367 0.264 RESID 190 (L): C 177.510 177.510 177.054 0.456 RESID 190 (L): CA 55.210 55.210 54.993 0.217 RESID 190 (L): CB 41.670 41.670 42.220 -0.550 RESID 190 (L): H 8.566 8.566 8.903 -0.337 RESID 191 (V): N 121.066 121.066 124.990 -3.924 RESID 191 (V): HA 3.686 3.686 3.541 0.145 RESID 191 (V): C 176.318 176.318 176.948 -0.630 RESID 191 (V): CA 64.830 64.830 64.610 0.220 RESID 191 (V): CB 32.090 32.090 32.282 -0.192 RESID 191 (V): H 7.817 7.817 7.744 0.073 RESID 192 (G): N 114.920 114.920 115.550 -0.630 RESID 192 (G): C 174.350 174.350 174.541 -0.191 RESID 192 (G): CA 43.470 43.470 45.447 -1.977 RESID 192 (G): H 8.748 8.748 8.586 0.162 RESID 193 (D): N 121.601 121.601 120.915 0.686 RESID 193 (D): HA 4.329 4.329 4.516 -0.187 RESID 193 (D): C 175.690 175.690 176.675 -0.985 RESID 193 (D): CA 56.310 56.310 55.955 0.355 RESID 193 (D): CB 40.610 40.610 41.536 -0.926 RESID 193 (D): H 8.367 8.367 8.144 0.223 RESID 194 (V): N 112.065 112.065 116.823 -4.758 RESID 194 (V): HA 5.003 5.003 4.608 0.395 RESID 194 (V): C 174.080 174.080 173.817 0.263 RESID 194 (V): CA 58.350 58.350 58.395 -0.045 RESID 194 (V): CB 32.930 32.930 30.894 2.036 RESID 194 (V): H 7.377 7.377 7.686 -0.309 RESID 195 (P): HA 4.711 4.711 4.465 0.246 RESID 195 (P): C 176.920 176.920 177.401 -0.481 RESID 195 (P): CA 63.660 63.660 63.161 0.499 RESID 195 (P): CB 33.210 33.210 32.658 0.552 RESID 196 (W): N 124.195 124.195 122.386 1.809 RESID 196 (W): HA 4.199 4.199 4.824 -0.625 RESID 196 (W): C 172.670 172.670 175.776 -3.106 RESID 196 (W): CA 61.970 61.970 61.451 0.519 RESID 196 (W): CB 26.790 26.790 28.018 -1.228 RESID 196 (W): H 9.414 9.414 8.892 0.522 RESID 197 (P): HA 4.011 4.011 3.903 0.108 RESID 197 (P): C 179.220 179.220 178.500 0.720 RESID 197 (P): CA 66.040 66.040 65.434 0.606 RESID 197 (P): CB 30.620 30.620 31.060 -0.440 RESID 198 (M): N 114.813 114.813 115.902 -1.089 RESID 198 (M): HA 4.240 4.240 4.154 0.086 RESID 198 (M): C 178.600 178.600 178.389 0.211 RESID 198 (M): CA 57.610 57.610 58.939 -1.329 RESID 198 (M): CB 32.580 32.580 32.266 0.315 RESID 198 (M): H 6.956 6.956 7.972 -1.016 RESID 199 (F): N 124.744 124.744 121.979 2.765 RESID 199 (F): HA 3.752 3.752 4.271 -0.519 RESID 199 (F): C 176.220 176.220 177.813 -1.593 RESID 199 (F): CA 60.440 60.440 60.946 -0.506 RESID 199 (F): CB 39.420 39.420 39.193 0.227 RESID 199 (F): H 7.852 7.852 7.780 0.072 RESID 200 (V): N 117.581 117.581 116.903 0.678 RESID 200 (V): HA 2.725 2.725 3.100 -0.375 RESID 200 (V): C 176.940 176.940 176.202 0.738 RESID 200 (V): CA 66.010 66.010 64.618 1.391 RESID 200 (V): CB 31.020 31.020 30.811 0.208 RESID 200 (V): H 7.538 7.538 7.947 -0.409 RESID 201 (D): N 114.814 114.814 117.666 -2.852 RESID 201 (D): HA 4.419 4.419 4.491 -0.072 RESID 201 (D): C 177.150 177.150 177.359 -0.209 RESID 201 (D): CA 56.140 56.140 55.753 0.387 RESID 201 (D): CB 42.100 42.100 41.919 0.181 RESID 201 (D): H 6.829 6.829 7.563 -0.734 RESID 202 (T): N 107.956 107.956 111.690 -3.734 RESID 202 (T): HA 4.409 4.409 4.182 0.227 RESID 202 (T): C 173.950 173.950 175.397 -1.447 RESID 202 (T): CA 61.910 61.910 62.004 -0.094 RESID 202 (T): CB 71.870 71.870 69.030 2.840 RESID 202 (T): H 7.317 7.317 7.989 -0.672 RESID 203 (C): N 122.140 122.140 124.155 -2.015 RESID 203 (C): HA 4.061 4.061 3.509 0.552 RESID 203 (C): C 174.570 174.570 173.967 0.603 RESID 203 (C): CA 60.400 60.400 61.545 -1.145 RESID 203 (C): CB 26.460 26.460 27.162 -0.702 RESID 203 (C): H 7.741 7.741 7.915 -0.174 RESID 204 (K): N 127.007 127.007 124.146 2.861 RESID 204 (K): HA 4.529 4.529 4.418 0.111 RESID 204 (K): C 174.500 174.500 176.124 -1.624 RESID 204 (K): CA 56.450 56.450 56.622 -0.172 RESID 204 (K): CB 34.080 34.080 34.676 -0.596 RESID 204 (K): H 9.397 9.397 7.870 1.527 RESID 205 (R): N 116.293 116.293 119.448 -3.155 RESID 205 (R): HA 4.742 4.742 4.573 0.169 RESID 205 (R): C 173.430 173.430 173.428 0.002 RESID 205 (R): CA 56.330 56.330 55.156 1.174 RESID 205 (R): CB 33.650 33.650 33.193 0.457 RESID 205 (R): H 7.618 7.618 7.616 0.002 RESID 206 (L): N 121.938 121.938 126.408 -4.470 RESID 206 (L): HA 5.587 5.587 4.879 0.708 RESID 206 (L): C 175.560 175.560 174.027 1.533 RESID 206 (L): CA 54.590 54.590 54.362 0.228 RESID 206 (L): CB 48.280 48.280 45.761 2.519 RESID 206 (L): H 8.970 8.970 8.840 0.130 RESID 207 (R): N 123.937 123.937 123.546 0.391 RESID 207 (R): HA 5.171 5.171 5.109 0.062 RESID 207 (R): C 174.620 174.620 173.693 0.927 RESID 207 (R): CA 54.770 54.770 54.193 0.577 RESID 207 (R): CB 35.230 35.230 33.944 1.286 RESID 207 (R): H 9.493 9.493 8.403 1.090 RESID 208 (L): N 128.458 128.458 123.137 5.321 RESID 208 (L): HA 4.717 4.717 4.781 -0.064 RESID 208 (L): C 174.230 174.230 175.226 -0.996 RESID 208 (L): CA 54.370 54.370 53.471 0.899 RESID 208 (L): CB 41.210 41.210 44.335 -3.125 RESID 208 (L): H 9.097 9.097 8.046 1.051 RESID 209 (M): N 123.141 123.141 125.194 -2.053 RESID 209 (M): HA 4.632 4.632 4.625 0.007 RESID 209 (M): C 175.320 175.320 175.459 -0.139 RESID 209 (M): CA 54.090 54.090 56.007 -1.917 RESID 209 (M): CB 35.800 35.800 32.694 3.107 RESID 209 (M): H 8.396 8.396 8.582 -0.186 RESID 210 (K): N 123.892 123.892 123.676 0.216 RESID 210 (K): HA 3.922 3.922 4.393 -0.471 RESID 210 (K): C 177.680 177.680 176.567 1.113 RESID 210 (K): CA 56.710 56.710 54.917 1.793 RESID 210 (K): CB 32.750 32.750 35.440 -2.690 RESID 210 (K): H 9.029 9.029 8.275 0.754 RESID 211 (G): N 112.179 112.179 112.253 -0.074 RESID 211 (G): C 174.650 174.650 175.073 -0.423 RESID 211 (G): CA 46.450 46.450 45.860 0.590 RESID 211 (G): H 8.277 8.277 8.025 0.252 RESID 212 (S): N 114.048 114.048 117.060 -3.012 RESID 212 (S): HA 4.259 4.259 4.252 0.007 RESID 212 (S): C 174.810 174.810 176.041 -1.231 RESID 212 (S): CA 58.990 58.990 60.028 -1.038 RESID 212 (S): CB 63.390 63.390 62.317 1.073 RESID 212 (S): H 8.160 8.160 7.949 0.211 RESID 213 (D): N 121.457 121.457 121.982 -0.525 RESID 213 (D): HA 4.593 4.593 4.315 0.278 RESID 213 (D): C 176.150 176.150 176.653 -0.503 RESID 213 (D): CA 54.750 54.750 56.481 -1.731 RESID 213 (D): CB 41.230 41.230 39.302 1.928 RESID 213 (D): H 7.979 7.979 7.817 0.162 RESID 214 (A): N 123.338 123.338 119.595 3.743 RESID 214 (A): HA 4.261 4.261 4.323 -0.062 RESID 214 (A): C 177.420 177.420 177.784 -0.364 RESID 214 (A): CA 52.630 52.630 53.116 -0.486 RESID 214 (A): CB 19.210 19.210 19.667 -0.457 RESID 214 (A): H 7.904 7.904 7.350 0.554 RESID 215 (I): N 118.593 118.593 117.937 0.656 RESID 215 (I): HA 4.057 4.057 4.150 -0.093 RESID 215 (I): C 176.550 176.550 177.909 -1.359 RESID 215 (I): CA 61.650 61.650 62.646 -0.996 RESID 215 (I): CB 38.510 38.510 38.757 -0.247 RESID 215 (I): H 7.709 7.709 7.762 -0.053 RESID 216 (G): N 112.445 112.445 107.738 4.707 RESID 216 (G): C 173.280 173.280 174.658 -1.378 RESID 216 (G): CA 45.330 45.330 46.621 -1.291 RESID 216 (G): H 8.297 8.297 8.278 0.019 N HA C CA CB H RESID 108 (E): 4.501 0.250 0.836 -0.597 1.200 0.131 RESID 109 (A): 5.790 0.091 1.400 0.153 -0.133 0.261 RESID 110 (A): 1.418 -0.104 2.216 0.470 -0.454 0.254 RESID 111 (A): 1.251 0.316 1.581 0.114 -2.364 1.116 RESID 112 (F): -2.375 -0.125 3.055 0.844 -1.894 -0.649 RESID 113 (V): -3.992 -0.209 -0.664 -0.489 1.134 0.221 RESID 114 (K): -3.928 0.326 -0.122 -0.464 0.740 0.487 RESID 115 (V): -2.115 0.159 -0.745 -0.693 1.211 0.463 RESID 116 (S): -1.930 -0.212 -0.963 0.157 0.607 -0.071 RESID 117 (M): -3.318 -0.166 0.288 -0.798 0.124 0.567 RESID 118 (D): 1.313 -0.337 -0.757 0.812 -1.947 0.418 RESID 119 (G): ----- ----- -0.424 0.322 ----- ----- RESID 120 (A): -3.286 0.141 1.973 -1.834 1.249 0.139 RESID 121 (P): ----- 0.110 ----- -0.902 2.321 ----- RESID 122 (Y): ----- 0.329 0.913 -2.118 -2.045 ----- RESID 123 (L): -3.512 0.202 ----- -0.117 -0.113 0.857 RESID 124 (R): -4.369 ----- 0.856 -1.417 -0.981 0.370 RESID 125 (K): -6.387 0.390 -1.094 0.011 2.047 0.019 RESID 126 (I): -0.842 0.022 -1.302 0.607 0.460 0.334 RESID 127 (D): 2.845 -0.395 1.229 -1.473 -1.708 -0.229 RESID 128 (L): -0.503 -0.149 0.309 0.950 0.316 0.153 RESID 129 (R): -4.945 0.278 0.366 -0.854 -0.033 -0.090 RESID 130 (M): -2.105 0.077 -1.151 -1.071 -0.194 0.136 RESID 131 (Y): 1.298 0.116 -0.534 -0.186 3.235 0.118 RESID 132 (K): -6.907 -0.254 -0.714 -2.638 0.633 -0.195 RESID 133 (S): -2.048 -0.284 -1.175 0.800 1.452 -1.072 RESID 134 (Y): -5.496 0.126 1.834 2.908 0.341 0.341 RESID 135 (D): ----- 0.034 0.449 -0.246 0.533 ----- RESID 136 (E): -0.222 0.002 1.292 0.772 1.907 -0.985 RESID 137 (L): -1.990 -0.271 -0.618 -0.701 -0.601 -0.238 RESID 138 (S): -0.231 -0.015 0.909 -0.030 ----- 0.675 RESID 139 (N): -1.346 -0.073 -0.155 -0.255 0.361 -0.003 RESID 140 (A): -0.205 0.192 1.341 0.313 0.503 -0.538 RESID 141 (L): -0.893 0.009 -0.542 -0.100 0.588 0.163 RESID 142 (S): -1.090 -0.384 -0.640 -1.134 -0.315 -0.496 RESID 143 (N): -1.816 -0.096 -0.755 -0.761 0.165 -0.469 RESID 144 (M): -0.144 -0.145 -1.774 -0.869 0.983 -0.614 RESID 145 (F): -1.700 0.088 ----- -0.967 0.978 -1.094 RESID 147 (S): ----- 0.068 -1.352 -1.129 0.081 ----- RESID 148 (F): -0.585 0.429 -0.491 -1.859 0.487 0.181 RESID 149 (T): -0.517 0.810 ----- -1.557 0.453 0.354 RESID 150 (M): -0.718 ----- 1.968 1.298 ----- 1.054 RESID 151 (G): ----- ----- 0.836 1.020 ----- ----- RESID 152 (K): 0.629 0.176 -0.005 -1.027 0.195 -0.382 RESID 153 (H): 1.864 -0.222 2.581 -0.145 2.175 0.734 RESID 154 (G): -3.880 ----- -0.007 1.054 ----- 0.256 RESID 155 (G): ----- ----- -1.077 -0.111 ----- ----- RESID 156 (E): 1.532 0.305 -0.774 -0.633 0.923 -0.172 RESID 157 (E): 1.435 0.121 0.037 0.222 0.273 0.387 RESID 158 (G): 5.150 ----- -0.954 0.506 ----- 0.389 RESID 159 (M): -0.745 0.258 -2.291 -3.351 0.580 0.189 RESID 160 (I): 9.088 -0.032 -0.624 -2.085 0.739 0.702 RESID 161 (D): 4.123 -0.148 -0.126 -0.356 -0.836 0.487 RESID 162 (F): 0.356 -0.200 0.747 -1.007 -1.658 -0.124 RESID 163 (M): 2.720 0.281 -1.322 -1.445 -0.311 0.549 RESID 164 (N): 0.145 0.241 -1.508 -2.412 0.692 -0.514 RESID 165 (E): 2.425 0.137 -1.638 -1.559 0.820 0.011 RESID 166 (R): 4.432 -0.154 -1.073 1.507 0.406 0.676 RESID 167 (K): -2.000 0.262 -1.405 -3.295 0.612 0.415 RESID 168 (L): 3.081 0.290 -1.374 -1.499 0.015 0.636 RESID 169 (M): 2.459 0.283 -2.495 -0.825 1.675 0.215 RESID 170 (D): -1.251 0.165 -2.349 -2.078 0.049 -0.002 RESID 171 (L): 0.718 0.529 -0.587 -1.976 0.234 0.166 RESID 172 (V): 4.255 1.758 -1.492 -2.157 1.361 0.317 RESID 173 (N): 1.941 0.147 -1.606 -2.066 0.048 -0.091 RESID 174 (S): -1.318 -0.348 -0.033 1.879 1.880 -0.425 RESID 175 (W): -1.699 0.020 -0.826 -0.574 -0.255 -0.042 RESID 176 (D): 4.936 0.034 -0.499 -0.184 0.379 -0.104 RESID 177 (Y): -2.624 0.169 0.352 -1.093 0.714 -0.785 RESID 178 (V): 1.984 0.014 1.239 1.186 1.335 1.027 RESID 179 (P): ----- 0.722 -0.313 -1.416 -0.479 ----- RESID 180 (S): 5.025 1.107 -0.080 0.270 1.118 1.412 RESID 181 (Y): 0.487 1.206 -3.329 -0.049 0.976 1.440 RESID 182 (E): 3.703 -1.296 0.292 -1.076 -1.789 -0.678 RESID 183 (N): 2.516 0.376 1.507 -1.302 -1.432 0.188 RESID 184 (K): 0.009 -0.160 -0.331 0.111 0.114 -0.254 RESID 185 (D): -1.426 0.105 -0.670 0.739 0.631 -0.908 RESID 186 (G): 0.271 ----- 0.584 0.048 ----- 0.322 RESID 187 (N): 2.309 0.100 -1.098 0.254 0.846 -0.380 RESID 188 (W): -1.178 0.067 -0.150 -0.485 -0.673 -0.042 RESID 189 (M): 0.011 -0.050 0.781 -0.173 -1.655 -0.081 RESID 190 (L): -1.945 0.264 0.456 0.217 -0.550 -0.337 RESID 191 (V): -3.924 0.145 -0.630 0.220 -0.192 0.073 RESID 192 (G): -0.630 ----- -0.191 -1.977 ----- 0.162 RESID 193 (D): 0.686 -0.187 -0.985 0.355 -0.926 0.223 RESID 194 (V): -4.758 0.395 0.263 -0.045 2.036 -0.309 RESID 195 (P): ----- 0.246 -0.481 0.499 0.552 ----- RESID 196 (W): 1.809 -0.625 -3.106 0.519 -1.228 0.522 RESID 197 (P): ----- 0.108 0.720 0.606 -0.440 ----- RESID 198 (M): -1.089 0.086 0.211 -1.329 0.315 -1.016 RESID 199 (F): 2.765 -0.519 -1.593 -0.506 0.227 0.072 RESID 200 (V): 0.678 -0.375 0.738 1.391 0.208 -0.409 RESID 201 (D): -2.852 -0.072 -0.209 0.387 0.181 -0.734 RESID 202 (T): -3.734 0.227 -1.447 -0.094 2.840 -0.672 RESID 203 (C): -2.015 0.552 0.603 -1.145 -0.702 -0.174 RESID 204 (K): 2.861 0.111 -1.624 -0.172 -0.596 1.527 RESID 205 (R): -3.155 0.169 0.002 1.174 0.457 0.002 RESID 206 (L): -4.470 0.708 1.533 0.228 2.519 0.130 RESID 207 (R): 0.391 0.062 0.927 0.577 1.286 1.090 RESID 208 (L): 5.321 -0.064 -0.996 0.899 -3.125 1.051 RESID 209 (M): -2.053 0.007 -0.139 -1.917 3.107 -0.186 RESID 210 (K): 0.216 -0.471 1.113 1.793 -2.690 0.754 RESID 211 (G): -0.074 ----- -0.423 0.590 ----- 0.252 RESID 212 (S): -3.012 0.007 -1.231 -1.038 1.073 0.211 RESID 213 (D): -0.525 0.278 -0.503 -1.731 1.928 0.162 RESID 214 (A): 3.743 -0.062 -0.364 -0.486 -0.457 0.554 RESID 215 (I): 0.656 -0.093 -1.359 -0.996 -0.247 -0.053 RESID 216 (G): 4.707 ----- -1.378 -1.291 ----- 0.019 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 98 Average Difference: 0.102 +/- 2.966 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 111 Average Difference: -0.100 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 105 Average Difference: 0.228 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 109 Average Difference: 0.400 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 98 Average Difference: -0.271 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 98 Average Difference: -0.107 +/- 0.546 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.034 0.360 RESID 107 (P): C 177.240 177.240 177.796 -0.556 RESID 107 (P): CA 63.440 63.440 63.889 -0.450 RESID 107 (P): CB 32.080 32.080 32.119 -0.039 RESID 108 (E): N 120.900 120.900 114.922 5.978 RESID 108 (E): HA 4.224 4.224 3.943 0.281 RESID 108 (E): C 176.160 176.160 175.078 1.082 RESID 108 (E): CA 56.640 56.640 57.072 -0.432 RESID 108 (E): CB 29.820 29.820 28.206 1.614 RESID 108 (E): H 8.619 8.619 8.767 -0.148 RESID 109 (A): N 124.933 124.933 117.948 6.985 RESID 109 (A): HA 4.235 4.235 4.246 -0.011 RESID 109 (A): C 177.000 177.000 175.471 1.529 RESID 109 (A): CA 52.330 52.330 52.034 0.296 RESID 109 (A): CB 19.410 19.410 19.848 -0.438 RESID 109 (A): H 8.177 8.177 7.731 0.446 RESID 110 (A): N 122.832 122.832 121.454 1.378 RESID 110 (A): HA 4.143 4.143 4.265 -0.122 RESID 110 (A): C 176.930 176.930 174.772 2.158 RESID 110 (A): CA 52.450 52.450 51.987 0.463 RESID 110 (A): CB 19.860 19.860 20.232 -0.371 RESID 110 (A): H 8.022 8.022 7.881 0.141 RESID 111 (A): N 126.532 126.532 125.269 1.263 RESID 111 (A): HA 4.499 4.499 4.242 0.257 RESID 111 (A): C 176.030 176.030 174.720 1.310 RESID 111 (A): CA 51.310 51.310 51.114 0.196 RESID 111 (A): CB 19.380 19.380 21.753 -2.373 RESID 111 (A): H 8.447 8.447 7.429 1.018 RESID 112 (F): N 117.718 117.718 120.217 -2.499 RESID 112 (F): HA 5.243 5.243 5.436 -0.193 RESID 112 (F): C 177.190 177.190 174.229 2.961 RESID 112 (F): CA 57.880 57.880 57.110 0.770 RESID 112 (F): CB 40.400 40.400 42.411 -2.011 RESID 112 (F): H 7.892 7.892 8.608 -0.716 RESID 113 (V): N 118.379 118.379 121.972 -3.593 RESID 113 (V): HA 4.572 4.572 4.879 -0.307 RESID 113 (V): C 174.840 174.840 175.442 -0.602 RESID 113 (V): CA 60.090 60.090 60.759 -0.669 RESID 113 (V): CB 35.480 35.480 35.454 0.026 RESID 113 (V): H 9.181 9.181 8.863 0.318 RESID 114 (K): N 122.749 122.749 126.822 -4.073 RESID 114 (K): HA 4.932 4.932 4.647 0.285 RESID 114 (K): C 175.590 175.590 176.050 -0.460 RESID 114 (K): CA 56.230 56.230 56.487 -0.257 RESID 114 (K): CB 34.390 34.390 33.646 0.744 RESID 114 (K): H 8.579 8.579 8.143 0.436 RESID 115 (V): N 121.189 121.189 120.683 0.506 RESID 115 (V): HA 5.091 5.091 5.043 0.048 RESID 115 (V): C 174.010 174.010 174.552 -0.542 RESID 115 (V): CA 60.360 60.360 61.449 -1.089 RESID 115 (V): CB 34.430 34.430 34.166 0.265 RESID 115 (V): H 9.029 9.029 8.683 0.346 RESID 116 (S): N 120.227 120.227 121.282 -1.055 RESID 116 (S): HA 5.058 5.058 5.171 -0.113 RESID 116 (S): C 171.710 171.710 172.401 -0.691 RESID 116 (S): CA 56.050 56.050 56.033 0.017 RESID 116 (S): CB 66.730 66.730 66.392 0.338 RESID 116 (S): H 8.278 8.278 8.275 0.003 RESID 117 (M): N 122.634 122.634 123.002 -0.368 RESID 117 (M): HA 4.620 4.620 4.632 -0.012 RESID 117 (M): C 174.980 174.980 174.447 0.533 RESID 117 (M): CA 53.960 53.960 54.950 -0.990 RESID 117 (M): CB 35.600 35.600 36.296 -0.696 RESID 117 (M): H 9.327 9.327 8.666 0.661 RESID 118 (D): N 128.529 128.529 125.712 2.817 RESID 118 (D): HA 4.260 4.260 4.547 -0.287 RESID 118 (D): C 176.280 176.280 177.078 -0.798 RESID 118 (D): CA 56.300 56.300 56.378 -0.078 RESID 118 (D): CB 40.030 40.030 41.467 -1.437 RESID 118 (D): H 8.371 8.371 7.990 0.381 RESID 119 (G): C 173.272 173.272 173.881 -0.609 RESID 119 (G): CA 45.300 45.300 45.224 0.076 RESID 120 (A): N 123.553 123.553 127.401 -3.848 RESID 120 (A): HA 4.665 4.665 4.470 0.195 RESID 120 (A): C 177.420 177.420 175.569 1.851 RESID 120 (A): CA 49.070 49.070 51.048 -1.978 RESID 120 (A): CB 19.880 19.880 19.157 0.723 RESID 120 (A): H 8.100 8.100 7.944 0.156 RESID 121 (P): HA 4.580 4.580 4.450 0.130 RESID 121 (P): CA 62.530 62.530 63.313 -0.783 RESID 121 (P): CB 34.650 34.650 32.255 2.396 RESID 122 (Y): HA 4.782 4.782 4.346 0.436 RESID 122 (Y): C 174.700 174.700 173.887 0.813 RESID 122 (Y): CA 56.140 56.140 57.928 -1.788 RESID 122 (Y): CB 39.520 39.520 41.654 -2.134 RESID 123 (L): N 123.240 123.240 125.115 -1.875 RESID 123 (L): HA 5.075 5.075 4.656 0.419 RESID 123 (L): CA 54.530 54.530 54.112 0.418 RESID 123 (L): CB 44.650 44.650 43.855 0.796 RESID 123 (L): H 8.654 8.654 7.421 1.233 RESID 124 (R): N 120.697 120.697 123.730 -3.033 RESID 124 (R): C 174.580 174.580 173.357 1.223 RESID 124 (R): CA 53.480 53.480 55.203 -1.723 RESID 124 (R): CB 33.770 33.770 34.745 -0.975 RESID 124 (R): H 8.628 8.628 8.217 0.411 RESID 125 (K): N 120.083 120.083 123.090 -3.007 RESID 125 (K): HA 5.386 5.386 5.390 -0.004 RESID 125 (K): C 175.079 175.079 176.095 -1.016 RESID 125 (K): CA 55.480 55.480 54.487 0.993 RESID 125 (K): CB 35.570 35.570 34.825 0.744 RESID 125 (K): H 8.444 8.444 8.349 0.095 RESID 126 (I): N 119.701 119.701 116.490 3.211 RESID 126 (I): HA 4.762 4.762 4.722 0.040 RESID 126 (I): C 172.190 172.190 173.352 -1.162 RESID 126 (I): CA 59.740 59.740 59.467 0.273 RESID 126 (I): CB 42.850 42.850 42.399 0.451 RESID 126 (I): H 9.072 9.072 8.734 0.338 RESID 127 (D): N 124.216 124.216 121.317 2.899 RESID 127 (D): HA 4.691 4.691 5.167 -0.476 RESID 127 (D): C 177.490 177.490 176.293 1.197 RESID 127 (D): CA 51.650 51.650 52.938 -1.288 RESID 127 (D): CB 40.650 40.650 42.322 -1.672 RESID 127 (D): H 8.536 8.536 8.780 -0.244 RESID 128 (L): N 123.495 123.495 123.152 0.343 RESID 128 (L): HA 4.251 4.251 4.442 -0.191 RESID 128 (L): C 178.320 178.320 178.153 0.167 RESID 128 (L): CA 57.640 57.640 55.972 1.668 RESID 128 (L): CB 42.650 42.650 42.091 0.559 RESID 128 (L): H 8.824 8.824 8.714 0.110 RESID 129 (R): N 113.196 113.196 117.221 -4.025 RESID 129 (R): HA 4.244 4.244 4.038 0.206 RESID 129 (R): C 177.870 177.870 177.138 0.732 RESID 129 (R): CA 57.520 57.520 58.494 -0.974 RESID 129 (R): CB 29.070 29.070 28.890 0.180 RESID 129 (R): H 8.187 8.187 8.080 0.107 RESID 130 (M): N 115.476 115.476 117.103 -1.627 RESID 130 (M): HA 4.076 4.076 3.988 0.088 RESID 130 (M): C 174.890 174.890 176.193 -1.303 RESID 130 (M): CA 55.880 55.880 57.200 -1.320 RESID 130 (M): CB 31.830 31.830 31.810 0.020 RESID 130 (M): H 7.441 7.441 7.344 0.097 RESID 131 (Y): N 118.377 118.377 116.975 1.402 RESID 131 (Y): HA 4.818 4.818 4.692 0.126 RESID 131 (Y): C 174.610 174.610 175.325 -0.715 RESID 131 (Y): CA 56.410 56.410 56.637 -0.227 RESID 131 (Y): CB 41.180 41.180 37.910 3.270 RESID 131 (Y): H 7.458 7.458 7.069 0.389 RESID 132 (K): N 115.547 115.547 122.085 -6.538 RESID 132 (K): HA 4.331 4.331 4.576 -0.245 RESID 132 (K): C 174.910 174.910 176.095 -1.185 RESID 132 (K): CA 54.940 54.940 57.457 -2.517 RESID 132 (K): CB 33.960 33.960 33.198 0.762 RESID 132 (K): H 8.515 8.515 8.784 -0.269 RESID 133 (S): N 109.450 109.450 111.986 -2.536 RESID 133 (S): HA 3.386 3.386 3.487 -0.101 RESID 133 (S): C 173.020 173.020 173.526 -0.506 RESID 133 (S): CA 55.890 55.890 54.683 1.207 RESID 133 (S): CB 65.880 65.880 64.143 1.737 RESID 133 (S): H 6.309 6.309 7.471 -1.163 RESID 134 (Y): N 118.207 118.207 123.088 -4.881 RESID 134 (Y): HA 4.124 4.124 4.021 0.103 RESID 134 (Y): C 178.240 178.240 176.342 1.898 RESID 134 (Y): CA 62.280 62.280 59.350 2.930 RESID 134 (Y): CB 37.580 37.580 37.214 0.366 RESID 134 (Y): H 8.096 8.096 7.644 0.452 RESID 135 (D): HA 4.375 4.375 4.316 0.059 RESID 135 (D): C 178.480 178.480 177.938 0.542 RESID 135 (D): CA 57.490 57.490 57.879 -0.389 RESID 135 (D): CB 40.200 40.200 39.739 0.461 RESID 136 (E): N 119.614 119.614 119.712 -0.098 RESID 136 (E): HA 3.995 3.995 4.012 -0.017 RESID 136 (E): C 179.910 179.910 178.550 1.360 RESID 136 (E): CA 59.450 59.450 58.481 0.969 RESID 136 (E): CB 30.680 30.680 28.752 1.928 RESID 136 (E): H 7.486 7.486 8.417 -0.931 RESID 137 (L): N 120.713 120.713 123.000 -2.287 RESID 137 (L): HA 3.458 3.458 3.689 -0.231 RESID 137 (L): C 177.670 177.670 178.388 -0.718 RESID 137 (L): CA 57.720 57.720 58.510 -0.790 RESID 137 (L): CB 41.520 41.520 42.039 -0.520 RESID 137 (L): H 7.701 7.701 7.888 -0.187 RESID 138 (S): N 114.723 114.723 114.233 0.490 RESID 138 (S): HA 4.017 4.017 3.994 0.023 RESID 138 (S): C 177.685 177.685 176.754 0.931 RESID 138 (S): CA 62.550 62.550 62.538 0.012 RESID 138 (S): H 8.792 8.792 8.298 0.494 RESID 139 (N): N 119.177 119.177 120.051 -0.874 RESID 139 (N): HA 4.378 4.378 4.481 -0.103 RESID 139 (N): C 177.141 177.141 177.254 -0.113 RESID 139 (N): CA 56.490 56.490 55.983 0.507 RESID 139 (N): CB 38.750 38.750 38.592 0.158 RESID 139 (N): H 7.670 7.670 7.715 -0.045 RESID 140 (A): N 122.872 122.872 123.233 -0.361 RESID 140 (A): HA 4.183 4.183 3.975 0.208 RESID 140 (A): C 181.080 181.080 179.969 1.111 RESID 140 (A): CA 55.290 55.290 55.066 0.225 RESID 140 (A): CB 18.420 18.420 17.907 0.513 RESID 140 (A): H 7.728 7.728 8.339 -0.611 RESID 141 (L): N 118.281 118.281 119.123 -0.842 RESID 141 (L): HA 4.135 4.135 4.066 0.069 RESID 141 (L): C 178.750 178.750 179.093 -0.343 RESID 141 (L): CA 57.920 57.920 58.187 -0.267 RESID 141 (L): CB 41.670 41.670 41.146 0.524 RESID 141 (L): H 8.666 8.666 8.442 0.224 RESID 142 (S): N 113.847 113.847 115.239 -1.392 RESID 142 (S): HA 3.812 3.812 4.060 -0.248 RESID 142 (S): C 176.751 176.751 177.006 -0.255 RESID 142 (S): CA 61.100 61.100 61.971 -0.871 RESID 142 (S): CB 62.470 62.470 62.934 -0.464 RESID 142 (S): H 8.056 8.056 8.468 -0.412 RESID 143 (N): N 118.644 118.644 120.026 -1.382 RESID 143 (N): HA 4.575 4.575 4.715 -0.140 RESID 143 (N): C 177.294 177.294 177.810 -0.516 RESID 143 (N): CA 55.410 55.410 55.545 -0.135 RESID 143 (N): CB 39.080 39.080 38.551 0.529 RESID 143 (N): H 7.667 7.667 8.226 -0.559 RESID 144 (M): N 118.846 118.846 118.876 -0.030 RESID 144 (M): HA 4.104 4.104 4.250 -0.146 RESID 144 (M): C 176.950 176.950 178.714 -1.764 RESID 144 (M): CA 58.520 58.520 59.375 -0.855 RESID 144 (M): CB 34.110 34.110 33.250 0.860 RESID 144 (M): H 7.990 7.990 8.496 -0.506 RESID 145 (F): N 117.300 117.300 118.742 -1.442 RESID 145 (F): HA 4.626 4.626 4.369 0.257 RESID 145 (F): CA 59.540 59.540 60.350 -0.810 RESID 145 (F): CB 39.550 39.550 38.350 1.200 RESID 145 (F): H 7.940 7.940 8.944 -1.004 RESID 147 (S): HA 4.307 4.307 4.325 -0.018 RESID 147 (S): C 175.150 175.150 175.751 -0.601 RESID 147 (S): CA 60.140 60.140 60.531 -0.391 RESID 147 (S): CB 62.920 62.920 62.837 0.083 RESID 148 (F): N 120.870 120.870 121.836 -0.966 RESID 148 (F): HA 4.614 4.614 4.269 0.345 RESID 148 (F): C 176.465 176.465 176.914 -0.449 RESID 148 (F): CA 58.970 58.970 61.118 -2.148 RESID 148 (F): CB 39.460 39.460 38.998 0.462 RESID 148 (F): H 7.904 7.904 7.623 0.281 RESID 149 (T): N 112.117 112.117 113.174 -1.057 RESID 149 (T): HA 4.567 4.567 3.790 0.777 RESID 149 (T): CA 62.610 62.610 63.300 -0.689 RESID 149 (T): CB 69.690 69.690 69.273 0.417 RESID 149 (T): H 7.948 7.948 7.708 0.240 RESID 150 (M): N 120.760 120.760 120.314 0.446 RESID 150 (M): C 176.360 176.360 175.482 0.878 RESID 150 (M): CA 56.440 56.440 56.886 -0.446 RESID 150 (M): H 8.117 8.117 7.084 1.033 RESID 151 (G): C 173.990 173.990 172.887 1.103 RESID 151 (G): CA 45.410 45.410 44.674 0.736 RESID 152 (K): N 120.290 120.290 118.749 1.541 RESID 152 (K): HA 4.267 4.267 4.384 -0.117 RESID 152 (K): C 176.328 176.328 175.833 0.495 RESID 152 (K): CA 56.170 56.170 56.488 -0.318 RESID 152 (K): CB 33.060 33.060 33.138 -0.078 RESID 152 (K): H 8.022 8.022 8.204 -0.182 RESID 153 (H): N 120.620 120.620 117.183 3.437 RESID 153 (H): HA 4.457 4.457 4.535 -0.078 RESID 153 (H): C 176.610 176.610 174.702 1.908 RESID 153 (H): CA 55.940 55.940 55.798 0.142 RESID 153 (H): CB 32.920 32.920 31.321 1.599 RESID 153 (H): H 8.339 8.339 7.752 0.587 RESID 154 (G): N 109.040 109.040 114.576 -5.536 RESID 154 (G): C 174.030 174.030 173.947 0.083 RESID 154 (G): CA 45.500 45.500 45.309 0.191 RESID 154 (G): H 8.131 8.131 7.910 0.221 RESID 155 (G): C 174.370 174.370 175.328 -0.958 RESID 155 (G): CA 45.438 45.438 44.569 0.869 RESID 156 (E): N 120.753 120.753 119.122 1.631 RESID 156 (E): HA 4.263 4.263 3.973 0.290 RESID 156 (E): C 176.850 176.850 176.688 0.162 RESID 156 (E): CA 57.000 57.000 58.161 -1.161 RESID 156 (E): CB 30.150 30.150 28.606 1.544 RESID 156 (E): H 8.435 8.435 8.675 -0.240 RESID 157 (E): N 121.287 121.287 118.659 2.628 RESID 157 (E): HA 4.195 4.195 4.094 0.101 RESID 157 (E): C 177.050 177.050 176.974 0.076 RESID 157 (E): CA 57.260 57.260 56.342 0.918 RESID 157 (E): CB 29.960 29.960 29.085 0.875 RESID 157 (E): H 8.612 8.612 8.020 0.592 RESID 158 (G): N 109.340 109.340 105.457 3.883 RESID 158 (G): C 174.230 174.230 175.311 -1.081 RESID 158 (G): CA 45.410 45.410 45.390 0.020 RESID 158 (G): H 8.358 8.358 7.885 0.473 RESID 159 (M): N 119.686 119.686 120.184 -0.498 RESID 159 (M): HA 4.495 4.495 4.179 0.316 RESID 159 (M): C 176.290 176.290 178.246 -1.956 RESID 159 (M): CA 55.630 55.630 59.059 -3.429 RESID 159 (M): CB 32.930 32.930 32.211 0.719 RESID 159 (M): H 8.075 8.075 7.842 0.233 RESID 160 (I): N 121.601 121.601 113.811 7.790 RESID 160 (I): HA 4.056 4.056 4.179 -0.123 RESID 160 (I): C 175.770 175.770 176.479 -0.709 RESID 160 (I): CA 61.500 61.500 63.709 -2.209 RESID 160 (I): CB 38.760 38.760 38.257 0.503 RESID 160 (I): H 8.103 8.103 7.273 0.830 RESID 161 (D): N 123.441 123.441 119.059 4.382 RESID 161 (D): HA 4.601 4.601 4.717 -0.116 RESID 161 (D): C 176.330 176.330 176.454 -0.124 RESID 161 (D): CA 54.270 54.270 55.709 -1.440 RESID 161 (D): CB 41.020 41.020 41.547 -0.527 RESID 161 (D): H 8.308 8.308 7.574 0.734 RESID 162 (F): N 120.739 120.739 119.769 0.970 RESID 162 (F): HA 4.477 4.477 4.672 -0.195 RESID 162 (F): C 176.250 176.250 175.271 0.979 RESID 162 (F): CA 58.840 58.840 59.943 -1.103 RESID 162 (F): CB 39.180 39.180 40.597 -1.417 RESID 162 (F): H 8.120 8.120 8.278 -0.158 RESID 163 (M): N 119.679 119.679 116.669 3.010 RESID 163 (M): HA 4.318 4.318 4.102 0.216 RESID 163 (M): C 176.360 176.360 177.504 -1.144 RESID 163 (M): CA 56.250 56.250 58.599 -2.349 RESID 163 (M): CB 32.050 32.050 33.265 -1.215 RESID 163 (M): H 8.238 8.238 7.620 0.618 RESID 164 (N): N 118.520 118.520 118.422 0.098 RESID 164 (N): HA 4.600 4.600 4.365 0.235 RESID 164 (N): C 175.490 175.490 177.000 -1.510 RESID 164 (N): CA 53.950 53.950 56.771 -2.821 RESID 164 (N): CB 38.830 38.830 38.139 0.691 RESID 164 (N): H 8.106 8.106 8.342 -0.236 RESID 165 (E): N 120.721 120.721 119.421 1.300 RESID 165 (E): HA 4.171 4.171 4.015 0.156 RESID 165 (E): C 176.863 176.863 178.756 -1.893 RESID 165 (E): CA 57.540 57.540 59.310 -1.770 RESID 165 (E): CB 30.010 30.010 29.304 0.706 RESID 165 (E): H 8.363 8.363 8.585 -0.222 RESID 166 (R): N 120.810 120.810 118.819 1.991 RESID 166 (R): HA 4.216 4.216 4.022 0.194 RESID 166 (R): C 176.650 176.650 178.257 -1.607 RESID 166 (R): CA 56.920 56.920 58.376 -1.456 RESID 166 (R): CB 30.240 30.240 29.835 0.405 RESID 166 (R): H 8.204 8.204 7.608 0.596 RESID 167 (K): N 121.032 121.032 120.934 0.098 RESID 167 (K): HA 4.247 4.247 3.974 0.273 RESID 167 (K): C 176.970 176.970 178.472 -1.502 RESID 167 (K): CA 56.910 56.910 60.138 -3.228 RESID 167 (K): CB 32.710 32.710 32.121 0.589 RESID 167 (K): H 8.165 8.165 8.020 0.145 RESID 168 (L): N 121.735 121.735 119.782 1.953 RESID 168 (L): HA 4.242 4.242 4.024 0.218 RESID 168 (L): C 177.810 177.810 178.606 -0.796 RESID 168 (L): CA 56.230 56.230 58.141 -1.911 RESID 168 (L): CB 41.920 41.920 41.831 0.088 RESID 168 (L): H 8.134 8.134 7.475 0.659 RESID 169 (M): N 118.827 118.827 117.501 1.326 RESID 169 (M): HA 4.370 4.370 3.985 0.385 RESID 169 (M): C 176.250 176.250 178.473 -2.223 RESID 169 (M): CA 56.220 56.220 59.742 -3.522 RESID 169 (M): CB 32.680 32.680 32.172 0.507 RESID 169 (M): H 8.166 8.166 7.561 0.605 RESID 170 (D): N 120.092 120.092 120.615 -0.523 RESID 170 (D): HA 4.560 4.560 4.405 0.155 RESID 170 (D): C 176.460 176.460 178.962 -2.502 RESID 170 (D): CA 55.080 55.080 57.586 -2.506 RESID 170 (D): CB 40.960 40.960 40.920 0.039 RESID 170 (D): H 8.103 8.103 8.606 -0.503 RESID 171 (L): N 121.430 121.430 120.632 0.798 RESID 171 (L): HA 4.276 4.276 4.070 0.206 RESID 171 (L): C 177.690 177.690 179.095 -1.405 RESID 171 (L): CA 55.750 55.750 58.189 -2.439 RESID 171 (L): CB 42.300 42.300 42.535 -0.235 RESID 171 (L): H 7.978 7.978 8.516 -0.538 RESID 172 (V): N 119.177 119.177 115.680 3.497 RESID 172 (V): HA 3.951 3.951 3.725 0.226 RESID 172 (V): C 176.170 176.170 178.536 -2.366 RESID 172 (V): CA 63.200 63.200 66.149 -2.949 RESID 172 (V): CB 32.450 32.450 30.903 1.547 RESID 172 (V): H 7.961 7.961 7.900 0.061 RESID 173 (N): N 120.385 120.385 119.048 1.337 RESID 173 (N): HA 4.636 4.636 4.512 0.124 RESID 173 (N): C 175.410 175.410 177.038 -1.628 RESID 173 (N): CA 53.490 53.490 55.636 -2.147 RESID 173 (N): CB 38.900 38.900 38.772 0.128 RESID 173 (N): H 8.314 8.314 8.771 -0.457 RESID 174 (S): N 115.710 115.710 115.884 -0.174 RESID 174 (S): HA 4.325 4.325 4.758 -0.433 RESID 174 (S): C 174.030 174.030 174.150 -0.120 RESID 174 (S): CA 58.800 58.800 56.059 2.741 RESID 174 (S): CB 63.730 63.730 62.120 1.610 RESID 174 (S): H 8.095 8.095 8.569 -0.474 RESID 175 (W): N 122.048 122.048 124.732 -2.684 RESID 175 (W): HA 4.790 4.790 4.699 0.091 RESID 175 (W): C 175.660 175.660 175.972 -0.312 RESID 175 (W): CA 57.240 57.240 58.533 -1.293 RESID 175 (W): CB 29.440 29.440 29.085 0.355 RESID 175 (W): H 7.990 7.990 7.718 0.272 RESID 176 (D): N 122.594 122.594 119.438 3.156 RESID 176 (D): HA 4.620 4.620 4.402 0.218 RESID 176 (D): C 175.110 175.110 175.821 -0.711 RESID 176 (D): CA 54.080 54.080 55.313 -1.233 RESID 176 (D): CB 40.600 40.600 41.226 -0.626 RESID 176 (D): H 8.115 8.115 8.030 0.085 RESID 177 (Y): N 117.300 117.300 119.705 -2.405 RESID 177 (Y): HA 4.815 4.815 4.367 0.448 RESID 177 (Y): C 174.950 174.950 174.651 0.299 RESID 177 (Y): CA 57.240 57.240 59.110 -1.870 RESID 177 (Y): CB 41.000 41.000 39.292 1.708 RESID 177 (Y): H 7.045 7.045 7.890 -0.845 RESID 178 (V): N 120.189 120.189 118.838 1.351 RESID 178 (V): HA 4.660 4.660 4.313 0.347 RESID 178 (V): C 174.880 174.880 173.766 1.114 RESID 178 (V): CA 58.720 58.720 57.499 1.221 RESID 178 (V): CB 35.020 35.020 33.874 1.146 RESID 178 (V): H 9.283 9.283 7.859 1.424 RESID 179 (P): HA 5.216 5.216 4.466 0.750 RESID 179 (P): C 175.260 175.260 175.907 -0.647 RESID 179 (P): CA 62.400 62.400 63.238 -0.838 RESID 179 (P): CB 31.300 31.300 32.088 -0.788 RESID 180 (S): N 121.727 121.727 117.812 3.915 RESID 180 (S): HA 5.673 5.673 5.290 0.383 RESID 180 (S): C 172.380 172.380 172.779 -0.399 RESID 180 (S): CA 57.200 57.200 57.229 -0.029 RESID 180 (S): CB 67.500 67.500 65.850 1.650 RESID 180 (S): H 9.473 9.473 8.037 1.436 RESID 181 (Y): N 120.791 120.791 123.899 -3.108 RESID 181 (Y): HA 5.823 5.823 5.301 0.522 RESID 181 (Y): C 170.720 170.720 173.225 -2.505 RESID 181 (Y): CA 55.720 55.720 55.423 0.297 RESID 181 (Y): CB 42.660 42.660 41.203 1.457 RESID 181 (Y): H 10.038 10.038 9.704 0.334 RESID 182 (E): N 123.435 123.435 121.100 2.335 RESID 182 (E): HA 3.771 3.771 4.353 -0.582 RESID 182 (E): C 176.220 176.220 175.501 0.719 RESID 182 (E): CA 52.820 52.820 53.472 -0.652 RESID 182 (E): CB 31.480 31.480 31.882 -0.402 RESID 182 (E): H 7.688 7.688 8.700 -1.012 RESID 183 (N): N 125.467 125.467 123.365 2.102 RESID 183 (N): HA 5.245 5.245 4.722 0.523 RESID 183 (N): C 177.730 177.730 176.122 1.608 RESID 183 (N): CA 50.570 50.570 52.111 -1.541 RESID 183 (N): CB 39.530 39.530 40.474 -0.944 RESID 183 (N): H 8.344 8.344 7.984 0.360 RESID 184 (K): N 117.274 117.274 116.885 0.389 RESID 184 (K): HA 3.884 3.884 3.971 -0.087 RESID 184 (K): C 176.600 176.600 176.402 0.198 RESID 184 (K): CA 58.990 58.990 58.265 0.725 RESID 184 (K): CB 32.080 32.080 31.800 0.280 RESID 184 (K): H 8.111 8.111 8.508 -0.397 RESID 185 (D): N 117.703 117.703 118.924 -1.221 RESID 185 (D): HA 4.665 4.665 4.459 0.206 RESID 185 (D): C 176.030 176.030 176.648 -0.618 RESID 185 (D): CA 54.650 54.650 54.098 0.552 RESID 185 (D): CB 41.540 41.540 41.258 0.283 RESID 185 (D): H 7.415 7.415 8.120 -0.705 RESID 186 (G): N 107.505 107.505 106.891 0.614 RESID 186 (G): C 173.700 173.700 172.804 0.896 RESID 186 (G): CA 45.170 45.170 44.845 0.325 RESID 186 (G): H 8.061 8.061 7.616 0.445 RESID 187 (N): N 118.100 118.100 115.739 2.361 RESID 187 (N): HA 4.937 4.937 4.471 0.466 RESID 187 (N): C 173.730 173.730 174.427 -0.697 RESID 187 (N): CA 52.180 52.180 51.782 0.398 RESID 187 (N): CB 40.390 40.390 39.360 1.030 RESID 187 (N): H 7.548 7.548 7.678 -0.130 RESID 188 (W): N 121.730 121.730 121.730 0.000 RESID 188 (W): HA 5.152 5.152 5.005 0.147 RESID 188 (W): C 176.260 176.260 176.255 0.005 RESID 188 (W): CA 56.840 56.840 56.553 0.287 RESID 188 (W): CB 29.820 29.820 31.006 -1.186 RESID 188 (W): H 8.536 8.536 8.164 0.372 RESID 189 (M): N 122.532 122.532 121.124 1.408 RESID 189 (M): HA 4.760 4.760 4.843 -0.083 RESID 189 (M): C 175.420 175.420 174.749 0.671 RESID 189 (M): CA 53.290 53.290 53.310 -0.020 RESID 189 (M): CB 35.040 35.040 37.757 -2.717 RESID 189 (M): H 9.013 9.013 9.280 -0.267 RESID 190 (L): N 121.676 121.676 123.868 -2.192 RESID 190 (L): HA 4.631 4.631 4.585 0.046 RESID 190 (L): C 177.510 177.510 177.147 0.363 RESID 190 (L): CA 55.210 55.210 55.670 -0.460 RESID 190 (L): CB 41.670 41.670 42.427 -0.757 RESID 190 (L): H 8.566 8.566 8.928 -0.362 RESID 191 (V): N 121.066 121.066 127.347 -6.281 RESID 191 (V): HA 3.686 3.686 4.036 -0.350 RESID 191 (V): C 176.318 176.318 176.793 -0.475 RESID 191 (V): CA 64.830 64.830 64.636 0.194 RESID 191 (V): CB 32.090 32.090 32.398 -0.308 RESID 191 (V): H 7.817 7.817 8.150 -0.333 RESID 192 (G): N 114.920 114.920 114.975 -0.055 RESID 192 (G): C 174.350 174.350 174.565 -0.215 RESID 192 (G): CA 43.470 43.470 45.475 -2.005 RESID 192 (G): H 8.748 8.748 8.284 0.464 RESID 193 (D): N 121.601 121.601 121.544 0.057 RESID 193 (D): HA 4.329 4.329 4.538 -0.209 RESID 193 (D): C 175.690 175.690 176.901 -1.211 RESID 193 (D): CA 56.310 56.310 56.031 0.279 RESID 193 (D): CB 40.610 40.610 41.712 -1.102 RESID 193 (D): H 8.367 8.367 8.539 -0.172 RESID 194 (V): N 112.065 112.065 115.718 -3.653 RESID 194 (V): HA 5.003 5.003 4.667 0.336 RESID 194 (V): C 174.080 174.080 173.708 0.372 RESID 194 (V): CA 58.350 58.350 59.136 -0.786 RESID 194 (V): CB 32.930 32.930 32.024 0.906 RESID 194 (V): H 7.377 7.377 7.747 -0.370 RESID 195 (P): HA 4.711 4.711 4.505 0.206 RESID 195 (P): C 176.920 176.920 177.763 -0.843 RESID 195 (P): CA 63.660 63.660 63.092 0.568 RESID 195 (P): CB 33.210 33.210 32.472 0.738 RESID 196 (W): N 124.195 124.195 126.610 -2.415 RESID 196 (W): HA 4.199 4.199 4.389 -0.190 RESID 196 (W): C 172.670 172.670 175.808 -3.138 RESID 196 (W): CA 61.970 61.970 61.098 0.872 RESID 196 (W): CB 26.790 26.790 28.109 -1.319 RESID 196 (W): H 9.414 9.414 8.859 0.555 RESID 197 (P): HA 4.011 4.011 3.991 0.020 RESID 197 (P): C 179.220 179.220 178.485 0.735 RESID 197 (P): CA 66.040 66.040 65.666 0.374 RESID 197 (P): CB 30.620 30.620 30.974 -0.354 RESID 198 (M): N 114.813 114.813 116.566 -1.753 RESID 198 (M): HA 4.240 4.240 4.256 -0.016 RESID 198 (M): C 178.600 178.600 178.481 0.119 RESID 198 (M): CA 57.610 57.610 57.232 0.378 RESID 198 (M): CB 32.580 32.580 31.258 1.322 RESID 198 (M): H 6.956 6.956 7.381 -0.425 RESID 199 (F): N 124.744 124.744 122.480 2.264 RESID 199 (F): HA 3.752 3.752 4.045 -0.293 RESID 199 (F): C 176.220 176.220 178.181 -1.961 RESID 199 (F): CA 60.440 60.440 61.674 -1.234 RESID 199 (F): CB 39.420 39.420 38.859 0.561 RESID 199 (F): H 7.852 7.852 8.699 -0.847 RESID 200 (V): N 117.581 117.581 117.125 0.456 RESID 200 (V): HA 2.725 2.725 3.377 -0.652 RESID 200 (V): C 176.940 176.940 176.517 0.423 RESID 200 (V): CA 66.010 66.010 64.925 1.085 RESID 200 (V): CB 31.020 31.020 31.275 -0.255 RESID 200 (V): H 7.538 7.538 7.914 -0.376 RESID 201 (D): N 114.814 114.814 116.320 -1.506 RESID 201 (D): HA 4.419 4.419 4.433 -0.014 RESID 201 (D): C 177.150 177.150 177.340 -0.190 RESID 201 (D): CA 56.140 56.140 56.329 -0.189 RESID 201 (D): CB 42.100 42.100 41.353 0.746 RESID 201 (D): H 6.829 6.829 7.755 -0.926 RESID 202 (T): N 107.956 107.956 110.932 -2.976 RESID 202 (T): HA 4.409 4.409 4.124 0.285 RESID 202 (T): C 173.950 173.950 175.360 -1.410 RESID 202 (T): CA 61.910 61.910 63.239 -1.329 RESID 202 (T): CB 71.870 71.870 69.168 2.702 RESID 202 (T): H 7.317 7.317 8.078 -0.761 RESID 203 (C): N 122.140 122.140 122.186 -0.046 RESID 203 (C): HA 4.061 4.061 3.944 0.117 RESID 203 (C): C 174.570 174.570 174.155 0.415 RESID 203 (C): CA 60.400 60.400 60.155 0.245 RESID 203 (C): CB 26.460 26.460 27.679 -1.219 RESID 203 (C): H 7.741 7.741 7.609 0.132 RESID 204 (K): N 127.007 127.007 126.055 0.952 RESID 204 (K): HA 4.529 4.529 4.445 0.084 RESID 204 (K): C 174.500 174.500 176.023 -1.523 RESID 204 (K): CA 56.450 56.450 56.266 0.184 RESID 204 (K): CB 34.080 34.080 34.479 -0.399 RESID 204 (K): H 9.397 9.397 8.128 1.269 RESID 205 (R): N 116.293 116.293 118.576 -2.283 RESID 205 (R): HA 4.742 4.742 4.638 0.104 RESID 205 (R): C 173.430 173.430 173.327 0.103 RESID 205 (R): CA 56.330 56.330 55.555 0.775 RESID 205 (R): CB 33.650 33.650 33.992 -0.342 RESID 205 (R): H 7.618 7.618 7.601 0.017 RESID 206 (L): N 121.938 121.938 126.167 -4.229 RESID 206 (L): HA 5.587 5.587 5.053 0.534 RESID 206 (L): C 175.560 175.560 174.058 1.502 RESID 206 (L): CA 54.590 54.590 54.599 -0.009 RESID 206 (L): CB 48.280 48.280 46.130 2.150 RESID 206 (L): H 8.970 8.970 8.733 0.237 RESID 207 (R): N 123.937 123.937 123.357 0.580 RESID 207 (R): HA 5.171 5.171 5.272 -0.101 RESID 207 (R): C 174.620 174.620 173.858 0.762 RESID 207 (R): CA 54.770 54.770 54.134 0.636 RESID 207 (R): CB 35.230 35.230 33.817 1.413 RESID 207 (R): H 9.493 9.493 8.223 1.270 RESID 208 (L): N 128.458 128.458 122.510 5.948 RESID 208 (L): HA 4.717 4.717 4.631 0.086 RESID 208 (L): C 174.230 174.230 175.223 -0.993 RESID 208 (L): CA 54.370 54.370 53.619 0.751 RESID 208 (L): CB 41.210 41.210 44.463 -3.253 RESID 208 (L): H 9.097 9.097 7.832 1.265 RESID 209 (M): N 123.141 123.141 123.341 -0.200 RESID 209 (M): HA 4.632 4.632 4.550 0.082 RESID 209 (M): C 175.320 175.320 175.464 -0.144 RESID 209 (M): CA 54.090 54.090 53.623 0.467 RESID 209 (M): CB 35.800 35.800 31.606 4.194 RESID 209 (M): H 8.396 8.396 8.395 0.001 RESID 210 (K): N 123.892 123.892 123.321 0.571 RESID 210 (K): HA 3.922 3.922 4.532 -0.610 RESID 210 (K): C 177.680 177.680 176.879 0.801 RESID 210 (K): CA 56.710 56.710 55.175 1.535 RESID 210 (K): CB 32.750 32.750 35.461 -2.711 RESID 210 (K): H 9.029 9.029 8.511 0.518 RESID 211 (G): N 112.179 112.179 111.968 0.211 RESID 211 (G): C 174.650 174.650 175.058 -0.408 RESID 211 (G): CA 46.450 46.450 45.908 0.542 RESID 211 (G): H 8.277 8.277 8.430 -0.153 RESID 212 (S): N 114.048 114.048 116.641 -2.593 RESID 212 (S): HA 4.259 4.259 4.270 -0.011 RESID 212 (S): C 174.810 174.810 175.997 -1.187 RESID 212 (S): CA 58.990 58.990 59.615 -0.625 RESID 212 (S): CB 63.390 63.390 62.310 1.080 RESID 212 (S): H 8.160 8.160 7.882 0.278 RESID 213 (D): N 121.457 121.457 123.717 -2.260 RESID 213 (D): HA 4.593 4.593 4.335 0.258 RESID 213 (D): C 176.150 176.150 176.662 -0.512 RESID 213 (D): CA 54.750 54.750 56.633 -1.883 RESID 213 (D): CB 41.230 41.230 40.310 0.920 RESID 213 (D): H 7.979 7.979 7.694 0.285 RESID 214 (A): N 123.338 123.338 119.639 3.699 RESID 214 (A): HA 4.261 4.261 4.302 -0.041 RESID 214 (A): C 177.420 177.420 178.013 -0.593 RESID 214 (A): CA 52.630 52.630 53.218 -0.588 RESID 214 (A): CB 19.210 19.210 19.468 -0.259 RESID 214 (A): H 7.904 7.904 7.430 0.474 RESID 215 (I): N 118.593 118.593 117.744 0.849 RESID 215 (I): HA 4.057 4.057 4.240 -0.183 RESID 215 (I): C 176.550 176.550 178.258 -1.708 RESID 215 (I): CA 61.650 61.650 62.634 -0.984 RESID 215 (I): CB 38.510 38.510 38.931 -0.421 RESID 215 (I): H 7.709 7.709 8.035 -0.326 RESID 216 (G): N 112.445 112.445 108.898 3.547 RESID 216 (G): C 173.280 173.280 174.733 -1.453 RESID 216 (G): CA 45.330 45.330 46.629 -1.299 RESID 216 (G): H 8.297 8.297 8.375 -0.078 N HA C CA CB H RESID 108 (E): 5.978 0.281 1.082 -0.432 1.614 -0.148 RESID 109 (A): 6.985 -0.011 1.529 0.296 -0.438 0.446 RESID 110 (A): 1.378 -0.122 2.158 0.463 -0.371 0.141 RESID 111 (A): 1.263 0.257 1.310 0.196 -2.373 1.018 RESID 112 (F): -2.499 -0.193 2.961 0.770 -2.011 -0.716 RESID 113 (V): -3.593 -0.307 -0.602 -0.669 0.026 0.318 RESID 114 (K): -4.073 0.285 -0.460 -0.257 0.744 0.436 RESID 115 (V): 0.506 0.048 -0.542 -1.089 0.265 0.346 RESID 116 (S): -1.055 -0.113 -0.691 0.017 0.338 0.003 RESID 117 (M): -0.368 -0.012 0.533 -0.990 -0.696 0.661 RESID 118 (D): 2.817 -0.287 -0.798 -0.078 -1.437 0.381 RESID 119 (G): ----- ----- -0.609 0.076 ----- ----- RESID 120 (A): -3.848 0.195 1.851 -1.978 0.723 0.156 RESID 121 (P): ----- 0.130 ----- -0.783 2.396 ----- RESID 122 (Y): ----- 0.436 0.813 -1.788 -2.134 ----- RESID 123 (L): -1.875 0.419 ----- 0.418 0.796 1.233 RESID 124 (R): -3.033 ----- 1.223 -1.723 -0.975 0.411 RESID 125 (K): -3.007 -0.004 -1.016 0.993 0.744 0.095 RESID 126 (I): 3.211 0.040 -1.162 0.273 0.451 0.338 RESID 127 (D): 2.899 -0.476 1.197 -1.288 -1.672 -0.244 RESID 128 (L): 0.343 -0.191 0.167 1.668 0.559 0.110 RESID 129 (R): -4.025 0.206 0.732 -0.974 0.180 0.107 RESID 130 (M): -1.627 0.088 -1.303 -1.320 0.020 0.097 RESID 131 (Y): 1.402 0.126 -0.715 -0.227 3.270 0.389 RESID 132 (K): -6.538 -0.245 -1.185 -2.517 0.762 -0.269 RESID 133 (S): -2.536 -0.101 -0.506 1.207 1.737 -1.163 RESID 134 (Y): -4.881 0.103 1.898 2.930 0.366 0.452 RESID 135 (D): ----- 0.059 0.542 -0.389 0.461 ----- RESID 136 (E): -0.098 -0.017 1.360 0.969 1.928 -0.931 RESID 137 (L): -2.287 -0.231 -0.718 -0.790 -0.520 -0.187 RESID 138 (S): 0.490 0.023 0.931 0.012 ----- 0.494 RESID 139 (N): -0.874 -0.103 -0.113 0.507 0.158 -0.045 RESID 140 (A): -0.361 0.208 1.111 0.225 0.513 -0.611 RESID 141 (L): -0.842 0.069 -0.343 -0.267 0.524 0.224 RESID 142 (S): -1.392 -0.248 -0.255 -0.871 -0.464 -0.412 RESID 143 (N): -1.382 -0.140 -0.516 -0.135 0.529 -0.559 RESID 144 (M): -0.030 -0.146 -1.764 -0.855 0.860 -0.506 RESID 145 (F): -1.442 0.257 ----- -0.810 1.200 -1.004 RESID 147 (S): ----- -0.018 -0.601 -0.391 0.083 ----- RESID 148 (F): -0.966 0.345 -0.449 -2.148 0.462 0.281 RESID 149 (T): -1.057 0.777 ----- -0.689 0.417 0.240 RESID 150 (M): 0.446 ----- 0.878 -0.446 ----- 1.033 RESID 151 (G): ----- ----- 1.103 0.736 ----- ----- RESID 152 (K): 1.541 -0.117 0.495 -0.318 -0.078 -0.182 RESID 153 (H): 3.437 -0.078 1.908 0.142 1.599 0.587 RESID 154 (G): -5.536 ----- 0.083 0.191 ----- 0.221 RESID 155 (G): ----- ----- -0.958 0.869 ----- ----- RESID 156 (E): 1.631 0.290 0.162 -1.161 1.544 -0.240 RESID 157 (E): 2.628 0.101 0.076 0.918 0.875 0.592 RESID 158 (G): 3.883 ----- -1.081 0.020 ----- 0.473 RESID 159 (M): -0.498 0.316 -1.956 -3.429 0.719 0.233 RESID 160 (I): 7.790 -0.123 -0.709 -2.209 0.503 0.830 RESID 161 (D): 4.382 -0.116 -0.124 -1.440 -0.527 0.734 RESID 162 (F): 0.970 -0.195 0.979 -1.103 -1.417 -0.158 RESID 163 (M): 3.010 0.216 -1.144 -2.349 -1.215 0.618 RESID 164 (N): 0.098 0.235 -1.510 -2.821 0.691 -0.236 RESID 165 (E): 1.300 0.156 -1.893 -1.770 0.706 -0.222 RESID 166 (R): 1.991 0.194 -1.607 -1.456 0.405 0.596 RESID 167 (K): 0.098 0.273 -1.502 -3.228 0.589 0.145 RESID 168 (L): 1.953 0.218 -0.796 -1.911 0.088 0.659 RESID 169 (M): 1.326 0.385 -2.223 -3.522 0.507 0.605 RESID 170 (D): -0.523 0.155 -2.502 -2.506 0.039 -0.503 RESID 171 (L): 0.798 0.206 -1.405 -2.439 -0.235 -0.538 RESID 172 (V): 3.497 0.226 -2.366 -2.949 1.547 0.061 RESID 173 (N): 1.337 0.124 -1.628 -2.147 0.128 -0.457 RESID 174 (S): -0.174 -0.433 -0.120 2.741 1.610 -0.474 RESID 175 (W): -2.684 0.091 -0.312 -1.293 0.355 0.272 RESID 176 (D): 3.156 0.218 -0.711 -1.233 -0.626 0.085 RESID 177 (Y): -2.405 0.448 0.299 -1.870 1.708 -0.845 RESID 178 (V): 1.351 0.347 1.114 1.221 1.146 1.424 RESID 179 (P): ----- 0.750 -0.647 -0.838 -0.788 ----- RESID 180 (S): 3.915 0.383 -0.399 -0.029 1.650 1.436 RESID 181 (Y): -3.108 0.522 -2.505 0.297 1.457 0.334 RESID 182 (E): 2.335 -0.582 0.719 -0.652 -0.402 -1.012 RESID 183 (N): 2.102 0.523 1.608 -1.541 -0.944 0.360 RESID 184 (K): 0.389 -0.087 0.198 0.725 0.280 -0.397 RESID 185 (D): -1.221 0.206 -0.618 0.552 0.283 -0.705 RESID 186 (G): 0.614 ----- 0.896 0.325 ----- 0.445 RESID 187 (N): 2.361 0.466 -0.697 0.398 1.030 -0.130 RESID 188 (W): 0.000 0.147 0.005 0.287 -1.186 0.372 RESID 189 (M): 1.408 -0.083 0.671 -0.020 -2.717 -0.267 RESID 190 (L): -2.192 0.046 0.363 -0.460 -0.757 -0.362 RESID 191 (V): -6.281 -0.350 -0.475 0.194 -0.308 -0.333 RESID 192 (G): -0.055 ----- -0.215 -2.005 ----- 0.464 RESID 193 (D): 0.057 -0.209 -1.211 0.279 -1.102 -0.172 RESID 194 (V): -3.653 0.336 0.372 -0.786 0.906 -0.370 RESID 195 (P): ----- 0.206 -0.843 0.568 0.738 ----- RESID 196 (W): -2.415 -0.190 -3.138 0.872 -1.319 0.555 RESID 197 (P): ----- 0.020 0.735 0.374 -0.354 ----- RESID 198 (M): -1.753 -0.016 0.119 0.378 1.322 -0.425 RESID 199 (F): 2.264 -0.293 -1.961 -1.234 0.561 -0.847 RESID 200 (V): 0.456 -0.652 0.423 1.085 -0.255 -0.376 RESID 201 (D): -1.506 -0.014 -0.190 -0.189 0.746 -0.926 RESID 202 (T): -2.976 0.285 -1.410 -1.329 2.702 -0.761 RESID 203 (C): -0.046 0.117 0.415 0.245 -1.219 0.132 RESID 204 (K): 0.952 0.084 -1.523 0.184 -0.399 1.269 RESID 205 (R): -2.283 0.104 0.103 0.775 -0.342 0.017 RESID 206 (L): -4.229 0.534 1.502 -0.009 2.150 0.237 RESID 207 (R): 0.580 -0.101 0.762 0.636 1.413 1.270 RESID 208 (L): 5.948 0.086 -0.993 0.751 -3.253 1.265 RESID 209 (M): -0.200 0.082 -0.144 0.467 4.194 0.001 RESID 210 (K): 0.571 -0.610 0.801 1.535 -2.711 0.518 RESID 211 (G): 0.211 ----- -0.408 0.542 ----- -0.153 RESID 212 (S): -2.593 -0.011 -1.187 -0.625 1.080 0.278 RESID 213 (D): -2.260 0.258 -0.512 -1.883 0.920 0.285 RESID 214 (A): 3.699 -0.041 -0.593 -0.588 -0.259 0.474 RESID 215 (I): 0.849 -0.183 -1.708 -0.984 -0.421 -0.326 RESID 216 (G): 3.547 ----- -1.453 -1.299 ----- -0.078 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 98 Average Difference: -0.040 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 111 Average Difference: -0.086 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 105 Average Difference: 0.229 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 109 Average Difference: 0.465 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 98 Average Difference: -0.228 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 98 Average Difference: -0.091 +/- 0.570 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.113 0.281 RESID 107 (P): C 177.240 177.240 177.802 -0.562 RESID 107 (P): CA 63.440 63.440 63.597 -0.157 RESID 107 (P): CB 32.080 32.080 32.081 -0.001 RESID 108 (E): N 120.900 120.900 115.168 5.732 RESID 108 (E): HA 4.224 4.224 3.896 0.328 RESID 108 (E): C 176.160 176.160 175.367 0.793 RESID 108 (E): CA 56.640 56.640 56.851 -0.211 RESID 108 (E): CB 29.820 29.820 28.464 1.356 RESID 108 (E): H 8.619 8.619 8.592 0.027 RESID 109 (A): N 124.933 124.933 117.680 7.253 RESID 109 (A): HA 4.235 4.235 4.152 0.083 RESID 109 (A): C 177.000 177.000 175.501 1.499 RESID 109 (A): CA 52.330 52.330 52.282 0.048 RESID 109 (A): CB 19.410 19.410 19.549 -0.139 RESID 109 (A): H 8.177 8.177 7.915 0.262 RESID 110 (A): N 122.832 122.832 121.593 1.239 RESID 110 (A): HA 4.143 4.143 4.251 -0.108 RESID 110 (A): C 176.930 176.930 174.256 2.674 RESID 110 (A): CA 52.450 52.450 52.051 0.399 RESID 110 (A): CB 19.860 19.860 20.152 -0.292 RESID 110 (A): H 8.022 8.022 7.633 0.389 RESID 111 (A): N 126.532 126.532 125.223 1.309 RESID 111 (A): HA 4.499 4.499 4.197 0.302 RESID 111 (A): C 176.030 176.030 174.688 1.342 RESID 111 (A): CA 51.310 51.310 51.337 -0.027 RESID 111 (A): CB 19.380 19.380 21.727 -2.347 RESID 111 (A): H 8.447 8.447 7.297 1.150 RESID 112 (F): N 117.718 117.718 120.242 -2.524 RESID 112 (F): HA 5.243 5.243 5.413 -0.170 RESID 112 (F): C 177.190 177.190 174.230 2.960 RESID 112 (F): CA 57.880 57.880 56.792 1.088 RESID 112 (F): CB 40.400 40.400 42.115 -1.716 RESID 112 (F): H 7.892 7.892 8.544 -0.652 RESID 113 (V): N 118.379 118.379 121.817 -3.438 RESID 113 (V): HA 4.572 4.572 4.941 -0.369 RESID 113 (V): C 174.840 174.840 176.016 -1.176 RESID 113 (V): CA 60.090 60.090 59.920 0.170 RESID 113 (V): CB 35.480 35.480 33.668 1.812 RESID 113 (V): H 9.181 9.181 9.047 0.134 RESID 114 (K): N 122.749 122.749 126.547 -3.798 RESID 114 (K): HA 4.932 4.932 4.584 0.348 RESID 114 (K): C 175.590 175.590 175.994 -0.404 RESID 114 (K): CA 56.230 56.230 56.782 -0.552 RESID 114 (K): CB 34.390 34.390 33.459 0.931 RESID 114 (K): H 8.579 8.579 8.132 0.447 RESID 115 (V): N 121.189 121.189 122.112 -0.923 RESID 115 (V): HA 5.091 5.091 4.918 0.173 RESID 115 (V): C 174.010 174.010 174.616 -0.606 RESID 115 (V): CA 60.360 60.360 61.462 -1.102 RESID 115 (V): CB 34.430 34.430 33.101 1.329 RESID 115 (V): H 9.029 9.029 8.933 0.096 RESID 116 (S): N 120.227 120.227 122.147 -1.920 RESID 116 (S): HA 5.058 5.058 5.111 -0.053 RESID 116 (S): C 171.710 171.710 172.404 -0.694 RESID 116 (S): CA 56.050 56.050 56.141 -0.091 RESID 116 (S): CB 66.730 66.730 66.126 0.604 RESID 116 (S): H 8.278 8.278 8.494 -0.216 RESID 117 (M): N 122.634 122.634 123.478 -0.844 RESID 117 (M): HA 4.620 4.620 4.702 -0.082 RESID 117 (M): C 174.980 174.980 176.008 -1.028 RESID 117 (M): CA 53.960 53.960 54.042 -0.082 RESID 117 (M): CB 35.600 35.600 34.993 0.607 RESID 117 (M): H 9.327 9.327 9.072 0.255 RESID 118 (D): N 128.529 128.529 127.798 0.731 RESID 118 (D): HA 4.260 4.260 4.529 -0.269 RESID 118 (D): C 176.280 176.280 177.128 -0.848 RESID 118 (D): CA 56.300 56.300 55.461 0.839 RESID 118 (D): CB 40.030 40.030 41.967 -1.937 RESID 118 (D): H 8.371 8.371 8.079 0.292 RESID 119 (G): C 173.272 173.272 173.514 -0.242 RESID 119 (G): CA 45.300 45.300 44.831 0.469 RESID 120 (A): N 123.553 123.553 126.743 -3.190 RESID 120 (A): HA 4.665 4.665 4.482 0.183 RESID 120 (A): C 177.420 177.420 174.900 2.520 RESID 120 (A): CA 49.070 49.070 50.637 -1.567 RESID 120 (A): CB 19.880 19.880 18.663 1.217 RESID 120 (A): H 8.100 8.100 8.235 -0.135 RESID 121 (P): HA 4.580 4.580 4.210 0.370 RESID 121 (P): CA 62.530 62.530 62.952 -0.422 RESID 121 (P): CB 34.650 34.650 31.931 2.719 RESID 122 (Y): HA 4.782 4.782 4.753 0.029 RESID 122 (Y): C 174.700 174.700 175.130 -0.430 RESID 122 (Y): CA 56.140 56.140 57.567 -1.427 RESID 122 (Y): CB 39.520 39.520 41.351 -1.831 RESID 123 (L): N 123.240 123.240 124.065 -0.825 RESID 123 (L): HA 5.075 5.075 4.645 0.430 RESID 123 (L): CA 54.530 54.530 55.515 -0.985 RESID 123 (L): CB 44.650 44.650 44.311 0.339 RESID 123 (L): H 8.654 8.654 8.711 -0.057 RESID 124 (R): N 120.697 120.697 124.640 -3.943 RESID 124 (R): C 174.580 174.580 173.892 0.688 RESID 124 (R): CA 53.480 53.480 55.220 -1.740 RESID 124 (R): CB 33.770 33.770 34.616 -0.846 RESID 124 (R): H 8.628 8.628 8.488 0.140 RESID 125 (K): N 120.083 120.083 124.217 -4.134 RESID 125 (K): HA 5.386 5.386 5.146 0.240 RESID 125 (K): C 175.079 175.079 175.762 -0.683 RESID 125 (K): CA 55.480 55.480 54.881 0.599 RESID 125 (K): CB 35.570 35.570 34.350 1.220 RESID 125 (K): H 8.444 8.444 8.427 0.017 RESID 126 (I): N 119.701 119.701 122.098 -2.397 RESID 126 (I): HA 4.762 4.762 4.602 0.160 RESID 126 (I): C 172.190 172.190 173.309 -1.119 RESID 126 (I): CA 59.740 59.740 58.976 0.764 RESID 126 (I): CB 42.850 42.850 42.974 -0.124 RESID 126 (I): H 9.072 9.072 8.719 0.353 RESID 127 (D): N 124.216 124.216 126.615 -2.399 RESID 127 (D): HA 4.691 4.691 5.203 -0.512 RESID 127 (D): C 177.490 177.490 176.214 1.276 RESID 127 (D): CA 51.650 51.650 53.033 -1.383 RESID 127 (D): CB 40.650 40.650 42.387 -1.737 RESID 127 (D): H 8.536 8.536 8.927 -0.391 RESID 128 (L): N 123.495 123.495 124.213 -0.718 RESID 128 (L): HA 4.251 4.251 4.415 -0.164 RESID 128 (L): C 178.320 178.320 177.893 0.427 RESID 128 (L): CA 57.640 57.640 56.658 0.981 RESID 128 (L): CB 42.650 42.650 42.454 0.196 RESID 128 (L): H 8.824 8.824 8.723 0.101 RESID 129 (R): N 113.196 113.196 117.875 -4.679 RESID 129 (R): HA 4.244 4.244 3.963 0.281 RESID 129 (R): C 177.870 177.870 177.753 0.117 RESID 129 (R): CA 57.520 57.520 58.449 -0.929 RESID 129 (R): CB 29.070 29.070 29.155 -0.085 RESID 129 (R): H 8.187 8.187 8.351 -0.164 RESID 130 (M): N 115.476 115.476 117.812 -2.336 RESID 130 (M): HA 4.076 4.076 3.993 0.083 RESID 130 (M): C 174.890 174.890 176.102 -1.212 RESID 130 (M): CA 55.880 55.880 57.035 -1.155 RESID 130 (M): CB 31.830 31.830 32.089 -0.259 RESID 130 (M): H 7.441 7.441 7.289 0.152 RESID 131 (Y): N 118.377 118.377 116.988 1.389 RESID 131 (Y): HA 4.818 4.818 4.705 0.113 RESID 131 (Y): C 174.610 174.610 175.162 -0.552 RESID 131 (Y): CA 56.410 56.410 56.660 -0.250 RESID 131 (Y): CB 41.180 41.180 38.181 2.999 RESID 131 (Y): H 7.458 7.458 7.374 0.084 RESID 132 (K): N 115.547 115.547 122.510 -6.963 RESID 132 (K): HA 4.331 4.331 4.583 -0.252 RESID 132 (K): C 174.910 174.910 175.680 -0.770 RESID 132 (K): CA 54.940 54.940 57.624 -2.684 RESID 132 (K): CB 33.960 33.960 33.347 0.613 RESID 132 (K): H 8.515 8.515 8.809 -0.294 RESID 133 (S): N 109.450 109.450 111.862 -2.412 RESID 133 (S): HA 3.386 3.386 3.746 -0.360 RESID 133 (S): C 173.020 173.020 174.436 -1.416 RESID 133 (S): CA 55.890 55.890 55.768 0.122 RESID 133 (S): CB 65.880 65.880 64.800 1.079 RESID 133 (S): H 6.309 6.309 7.385 -1.076 RESID 134 (Y): N 118.207 118.207 123.802 -5.595 RESID 134 (Y): HA 4.124 4.124 3.931 0.193 RESID 134 (Y): C 178.240 178.240 176.208 2.032 RESID 134 (Y): CA 62.280 62.280 59.379 2.901 RESID 134 (Y): CB 37.580 37.580 37.384 0.196 RESID 134 (Y): H 8.096 8.096 8.275 -0.179 RESID 135 (D): HA 4.375 4.375 3.666 0.709 RESID 135 (D): C 178.480 178.480 177.791 0.689 RESID 135 (D): CA 57.490 57.490 57.385 0.105 RESID 135 (D): CB 40.200 40.200 39.708 0.492 RESID 136 (E): N 119.614 119.614 119.314 0.300 RESID 136 (E): HA 3.995 3.995 3.882 0.113 RESID 136 (E): C 179.910 179.910 178.489 1.421 RESID 136 (E): CA 59.450 59.450 58.838 0.612 RESID 136 (E): CB 30.680 30.680 28.601 2.079 RESID 136 (E): H 7.486 7.486 8.413 -0.927 RESID 137 (L): N 120.713 120.713 122.234 -1.521 RESID 137 (L): HA 3.458 3.458 3.601 -0.143 RESID 137 (L): C 177.670 177.670 178.123 -0.453 RESID 137 (L): CA 57.720 57.720 58.099 -0.379 RESID 137 (L): CB 41.520 41.520 42.003 -0.483 RESID 137 (L): H 7.701 7.701 7.762 -0.061 RESID 138 (S): N 114.723 114.723 114.684 0.039 RESID 138 (S): HA 4.017 4.017 3.842 0.175 RESID 138 (S): C 177.685 177.685 176.478 1.207 RESID 138 (S): CA 62.550 62.550 61.355 1.195 RESID 138 (S): H 8.792 8.792 8.269 0.523 RESID 139 (N): N 119.177 119.177 121.106 -1.929 RESID 139 (N): HA 4.378 4.378 4.370 0.008 RESID 139 (N): C 177.141 177.141 177.163 -0.022 RESID 139 (N): CA 56.490 56.490 55.941 0.549 RESID 139 (N): CB 38.750 38.750 38.513 0.237 RESID 139 (N): H 7.670 7.670 7.647 0.023 RESID 140 (A): N 122.872 122.872 122.944 -0.072 RESID 140 (A): HA 4.183 4.183 3.911 0.272 RESID 140 (A): C 181.080 181.080 179.827 1.253 RESID 140 (A): CA 55.290 55.290 54.935 0.355 RESID 140 (A): CB 18.420 18.420 17.777 0.643 RESID 140 (A): H 7.728 7.728 8.180 -0.452 RESID 141 (L): N 118.281 118.281 118.718 -0.437 RESID 141 (L): HA 4.135 4.135 3.909 0.226 RESID 141 (L): C 178.750 178.750 178.776 -0.026 RESID 141 (L): CA 57.920 57.920 57.610 0.310 RESID 141 (L): CB 41.670 41.670 40.527 1.143 RESID 141 (L): H 8.666 8.666 8.356 0.310 RESID 142 (S): N 113.847 113.847 115.197 -1.350 RESID 142 (S): HA 3.812 3.812 3.914 -0.102 RESID 142 (S): C 176.751 176.751 176.729 0.022 RESID 142 (S): CA 61.100 61.100 61.927 -0.827 RESID 142 (S): CB 62.470 62.470 62.507 -0.037 RESID 142 (S): H 8.056 8.056 8.052 0.004 RESID 143 (N): N 118.644 118.644 120.006 -1.362 RESID 143 (N): HA 4.575 4.575 4.558 0.017 RESID 143 (N): C 177.294 177.294 177.964 -0.670 RESID 143 (N): CA 55.410 55.410 56.140 -0.730 RESID 143 (N): CB 39.080 39.080 38.677 0.403 RESID 143 (N): H 7.667 7.667 7.835 -0.168 RESID 144 (M): N 118.846 118.846 119.614 -0.768 RESID 144 (M): HA 4.104 4.104 4.212 -0.108 RESID 144 (M): C 176.950 176.950 178.898 -1.948 RESID 144 (M): CA 58.520 58.520 59.377 -0.857 RESID 144 (M): CB 34.110 34.110 32.932 1.178 RESID 144 (M): H 7.990 7.990 8.303 -0.313 RESID 145 (F): N 117.300 117.300 117.921 -0.621 RESID 145 (F): HA 4.626 4.626 4.113 0.513 RESID 145 (F): CA 59.540 59.540 59.895 -0.355 RESID 145 (F): CB 39.550 39.550 37.796 1.754 RESID 145 (F): H 7.940 7.940 8.858 -0.918 RESID 147 (S): HA 4.307 4.307 4.486 -0.179 RESID 147 (S): C 175.150 175.150 176.400 -1.250 RESID 147 (S): CA 60.140 60.140 59.928 0.212 RESID 147 (S): CB 62.920 62.920 62.823 0.097 RESID 148 (F): N 120.870 120.870 119.450 1.420 RESID 148 (F): HA 4.614 4.614 4.303 0.311 RESID 148 (F): C 176.465 176.465 176.273 0.192 RESID 148 (F): CA 58.970 58.970 58.601 0.369 RESID 148 (F): CB 39.460 39.460 37.563 1.897 RESID 148 (F): H 7.904 7.904 7.901 0.003 RESID 149 (T): N 112.117 112.117 112.615 -0.498 RESID 149 (T): HA 4.567 4.567 4.047 0.520 RESID 149 (T): CA 62.610 62.610 60.661 1.949 RESID 149 (T): CB 69.690 69.690 69.110 0.580 RESID 149 (T): H 7.948 7.948 7.515 0.433 RESID 150 (M): N 120.760 120.760 123.343 -2.583 RESID 150 (M): C 176.360 176.360 175.485 0.875 RESID 150 (M): CA 56.440 56.440 56.970 -0.530 RESID 150 (M): H 8.117 8.117 7.928 0.189 RESID 151 (G): C 173.990 173.990 173.183 0.807 RESID 151 (G): CA 45.410 45.410 44.775 0.635 RESID 152 (K): N 120.290 120.290 120.923 -0.633 RESID 152 (K): HA 4.267 4.267 3.998 0.269 RESID 152 (K): C 176.328 176.328 176.352 -0.024 RESID 152 (K): CA 56.170 56.170 57.158 -0.988 RESID 152 (K): CB 33.060 33.060 32.697 0.363 RESID 152 (K): H 8.022 8.022 8.340 -0.318 RESID 153 (H): N 120.620 120.620 117.351 3.269 RESID 153 (H): HA 4.457 4.457 4.702 -0.245 RESID 153 (H): C 176.610 176.610 175.908 0.702 RESID 153 (H): CA 55.940 55.940 55.456 0.484 RESID 153 (H): CB 32.920 32.920 30.991 1.929 RESID 153 (H): H 8.339 8.339 7.741 0.598 RESID 154 (G): N 109.040 109.040 111.468 -2.428 RESID 154 (G): C 174.030 174.030 174.526 -0.496 RESID 154 (G): CA 45.500 45.500 45.279 0.221 RESID 154 (G): H 8.131 8.131 8.855 -0.724 RESID 155 (G): C 174.370 174.370 174.896 -0.526 RESID 155 (G): CA 45.438 45.438 45.303 0.135 RESID 156 (E): N 120.753 120.753 118.578 2.175 RESID 156 (E): HA 4.263 4.263 4.011 0.252 RESID 156 (E): C 176.850 176.850 176.221 0.629 RESID 156 (E): CA 57.000 57.000 58.125 -1.125 RESID 156 (E): CB 30.150 30.150 28.710 1.440 RESID 156 (E): H 8.435 8.435 8.642 -0.207 RESID 157 (E): N 121.287 121.287 118.026 3.261 RESID 157 (E): HA 4.195 4.195 4.193 0.002 RESID 157 (E): C 177.050 177.050 176.794 0.256 RESID 157 (E): CA 57.260 57.260 56.080 1.180 RESID 157 (E): CB 29.960 29.960 28.427 1.533 RESID 157 (E): H 8.612 8.612 7.983 0.629 RESID 158 (G): N 109.340 109.340 106.301 3.039 RESID 158 (G): C 174.230 174.230 175.542 -1.312 RESID 158 (G): CA 45.410 45.410 45.601 -0.191 RESID 158 (G): H 8.358 8.358 7.925 0.433 RESID 159 (M): N 119.686 119.686 120.311 -0.625 RESID 159 (M): HA 4.495 4.495 4.162 0.333 RESID 159 (M): C 176.290 176.290 178.274 -1.984 RESID 159 (M): CA 55.630 55.630 59.017 -3.387 RESID 159 (M): CB 32.930 32.930 32.143 0.787 RESID 159 (M): H 8.075 8.075 7.783 0.292 RESID 160 (I): N 121.601 121.601 112.191 9.410 RESID 160 (I): HA 4.056 4.056 4.259 -0.203 RESID 160 (I): C 175.770 175.770 176.502 -0.732 RESID 160 (I): CA 61.500 61.500 63.287 -1.787 RESID 160 (I): CB 38.760 38.760 38.230 0.530 RESID 160 (I): H 8.103 8.103 7.420 0.682 RESID 161 (D): N 123.441 123.441 119.462 3.979 RESID 161 (D): HA 4.601 4.601 4.794 -0.193 RESID 161 (D): C 176.330 176.330 176.631 -0.301 RESID 161 (D): CA 54.270 54.270 54.765 -0.495 RESID 161 (D): CB 41.020 41.020 41.852 -0.832 RESID 161 (D): H 8.308 8.308 7.861 0.447 RESID 162 (F): N 120.739 120.739 120.732 0.007 RESID 162 (F): HA 4.477 4.477 4.692 -0.215 RESID 162 (F): C 176.250 176.250 175.670 0.580 RESID 162 (F): CA 58.840 58.840 59.941 -1.101 RESID 162 (F): CB 39.180 39.180 40.812 -1.632 RESID 162 (F): H 8.120 8.120 8.524 -0.404 RESID 163 (M): N 119.679 119.679 116.615 3.064 RESID 163 (M): HA 4.318 4.318 4.137 0.181 RESID 163 (M): C 176.360 176.360 177.445 -1.085 RESID 163 (M): CA 56.250 56.250 58.053 -1.803 RESID 163 (M): CB 32.050 32.050 32.438 -0.388 RESID 163 (M): H 8.238 8.238 7.723 0.515 RESID 164 (N): N 118.520 118.520 117.977 0.543 RESID 164 (N): HA 4.600 4.600 4.566 0.034 RESID 164 (N): C 175.490 175.490 176.884 -1.394 RESID 164 (N): CA 53.950 53.950 56.037 -2.087 RESID 164 (N): CB 38.830 38.830 38.418 0.412 RESID 164 (N): H 8.106 8.106 8.518 -0.412 RESID 165 (E): N 120.721 120.721 118.777 1.944 RESID 165 (E): HA 4.171 4.171 4.032 0.139 RESID 165 (E): C 176.863 176.863 178.886 -2.023 RESID 165 (E): CA 57.540 57.540 59.081 -1.541 RESID 165 (E): CB 30.010 30.010 29.314 0.696 RESID 165 (E): H 8.363 8.363 8.240 0.123 RESID 166 (R): N 120.810 120.810 117.238 3.572 RESID 166 (R): HA 4.216 4.216 4.346 -0.130 RESID 166 (R): C 176.650 176.650 177.680 -1.030 RESID 166 (R): CA 56.920 56.920 56.166 0.754 RESID 166 (R): CB 30.240 30.240 30.006 0.234 RESID 166 (R): H 8.204 8.204 7.602 0.602 RESID 167 (K): N 121.032 121.032 122.452 -1.420 RESID 167 (K): HA 4.247 4.247 4.024 0.223 RESID 167 (K): C 176.970 176.970 178.119 -1.149 RESID 167 (K): CA 56.910 56.910 60.206 -3.296 RESID 167 (K): CB 32.710 32.710 32.073 0.637 RESID 167 (K): H 8.165 8.165 7.292 0.873 RESID 168 (L): N 121.735 121.735 119.808 1.927 RESID 168 (L): HA 4.242 4.242 4.098 0.144 RESID 168 (L): C 177.810 177.810 178.671 -0.861 RESID 168 (L): CA 56.230 56.230 58.081 -1.851 RESID 168 (L): CB 41.920 41.920 41.922 -0.002 RESID 168 (L): H 8.134 8.134 7.536 0.598 RESID 169 (M): N 118.827 118.827 116.479 2.348 RESID 169 (M): HA 4.370 4.370 4.110 0.260 RESID 169 (M): C 176.250 176.250 178.873 -2.623 RESID 169 (M): CA 56.220 56.220 57.541 -1.321 RESID 169 (M): CB 32.680 32.680 31.026 1.654 RESID 169 (M): H 8.166 8.166 7.940 0.226 RESID 170 (D): N 120.092 120.092 121.026 -0.934 RESID 170 (D): HA 4.560 4.560 4.439 0.121 RESID 170 (D): C 176.460 176.460 178.947 -2.487 RESID 170 (D): CA 55.080 55.080 57.429 -2.349 RESID 170 (D): CB 40.960 40.960 40.906 0.054 RESID 170 (D): H 8.103 8.103 8.397 -0.294 RESID 171 (L): N 121.430 121.430 120.682 0.748 RESID 171 (L): HA 4.276 4.276 4.051 0.225 RESID 171 (L): C 177.690 177.690 179.030 -1.340 RESID 171 (L): CA 55.750 55.750 58.070 -2.320 RESID 171 (L): CB 42.300 42.300 42.521 -0.221 RESID 171 (L): H 7.978 7.978 7.812 0.166 RESID 172 (V): N 119.177 119.177 115.532 3.645 RESID 172 (V): HA 3.951 3.951 3.820 0.131 RESID 172 (V): C 176.170 176.170 178.382 -2.212 RESID 172 (V): CA 63.200 63.200 66.266 -3.066 RESID 172 (V): CB 32.450 32.450 31.033 1.417 RESID 172 (V): H 7.961 7.961 8.082 -0.121 RESID 173 (N): N 120.385 120.385 118.374 2.011 RESID 173 (N): HA 4.636 4.636 4.519 0.117 RESID 173 (N): C 175.410 175.410 176.765 -1.355 RESID 173 (N): CA 53.490 53.490 55.533 -2.043 RESID 173 (N): CB 38.900 38.900 38.904 -0.004 RESID 173 (N): H 8.314 8.314 8.640 -0.326 RESID 174 (S): N 115.710 115.710 116.432 -0.722 RESID 174 (S): HA 4.325 4.325 4.831 -0.506 RESID 174 (S): C 174.030 174.030 174.042 -0.012 RESID 174 (S): CA 58.800 58.800 56.068 2.732 RESID 174 (S): CB 63.730 63.730 61.288 2.442 RESID 174 (S): H 8.095 8.095 8.605 -0.510 RESID 175 (W): N 122.048 122.048 124.578 -2.530 RESID 175 (W): HA 4.790 4.790 4.765 0.025 RESID 175 (W): C 175.660 175.660 175.819 -0.159 RESID 175 (W): CA 57.240 57.240 58.302 -1.062 RESID 175 (W): CB 29.440 29.440 29.320 0.120 RESID 175 (W): H 7.990 7.990 7.678 0.312 RESID 176 (D): N 122.594 122.594 117.033 5.561 RESID 176 (D): HA 4.620 4.620 4.358 0.262 RESID 176 (D): C 175.110 175.110 175.159 -0.049 RESID 176 (D): CA 54.080 54.080 54.271 -0.191 RESID 176 (D): CB 40.600 40.600 40.086 0.514 RESID 176 (D): H 8.115 8.115 8.094 0.021 RESID 177 (Y): N 117.300 117.300 119.747 -2.447 RESID 177 (Y): HA 4.815 4.815 4.499 0.316 RESID 177 (Y): C 174.950 174.950 174.387 0.563 RESID 177 (Y): CA 57.240 57.240 58.574 -1.334 RESID 177 (Y): CB 41.000 41.000 40.042 0.958 RESID 177 (Y): H 7.045 7.045 7.561 -0.516 RESID 178 (V): N 120.189 120.189 117.151 3.038 RESID 178 (V): HA 4.660 4.660 4.418 0.242 RESID 178 (V): C 174.880 174.880 173.677 1.203 RESID 178 (V): CA 58.720 58.720 57.193 1.527 RESID 178 (V): CB 35.020 35.020 33.973 1.047 RESID 178 (V): H 9.283 9.283 7.971 1.312 RESID 179 (P): HA 5.216 5.216 4.447 0.769 RESID 179 (P): C 175.260 175.260 175.510 -0.250 RESID 179 (P): CA 62.400 62.400 63.791 -1.391 RESID 179 (P): CB 31.300 31.300 31.739 -0.439 RESID 180 (S): N 121.727 121.727 116.665 5.062 RESID 180 (S): HA 5.673 5.673 4.654 1.019 RESID 180 (S): C 172.380 172.380 172.801 -0.421 RESID 180 (S): CA 57.200 57.200 56.879 0.321 RESID 180 (S): CB 67.500 67.500 66.097 1.403 RESID 180 (S): H 9.473 9.473 8.005 1.468 RESID 181 (Y): N 120.791 120.791 121.681 -0.890 RESID 181 (Y): HA 5.823 5.823 5.175 0.648 RESID 181 (Y): C 170.720 170.720 174.573 -3.853 RESID 181 (Y): CA 55.720 55.720 56.250 -0.530 RESID 181 (Y): CB 42.660 42.660 41.711 0.949 RESID 181 (Y): H 10.038 10.038 9.021 1.017 RESID 182 (E): N 123.435 123.435 121.113 2.322 RESID 182 (E): HA 3.771 3.771 5.116 -1.345 RESID 182 (E): C 176.220 176.220 176.321 -0.101 RESID 182 (E): CA 52.820 52.820 54.209 -1.389 RESID 182 (E): CB 31.480 31.480 32.907 -1.427 RESID 182 (E): H 7.688 7.688 8.570 -0.882 RESID 183 (N): N 125.467 125.467 124.696 0.771 RESID 183 (N): HA 5.245 5.245 4.900 0.345 RESID 183 (N): C 177.730 177.730 176.088 1.642 RESID 183 (N): CA 50.570 50.570 51.828 -1.258 RESID 183 (N): CB 39.530 39.530 40.324 -0.794 RESID 183 (N): H 8.344 8.344 8.162 0.182 RESID 184 (K): N 117.274 117.274 117.152 0.122 RESID 184 (K): HA 3.884 3.884 3.934 -0.050 RESID 184 (K): C 176.600 176.600 176.911 -0.311 RESID 184 (K): CA 58.990 58.990 58.906 0.085 RESID 184 (K): CB 32.080 32.080 32.028 0.052 RESID 184 (K): H 8.111 8.111 8.393 -0.282 RESID 185 (D): N 117.703 117.703 118.011 -0.308 RESID 185 (D): HA 4.665 4.665 4.435 0.230 RESID 185 (D): C 176.030 176.030 176.781 -0.751 RESID 185 (D): CA 54.650 54.650 54.351 0.299 RESID 185 (D): CB 41.540 41.540 41.139 0.401 RESID 185 (D): H 7.415 7.415 7.882 -0.467 RESID 186 (G): N 107.505 107.505 107.481 0.024 RESID 186 (G): C 173.700 173.700 173.420 0.280 RESID 186 (G): CA 45.170 45.170 44.725 0.445 RESID 186 (G): H 8.061 8.061 8.830 -0.769 RESID 187 (N): N 118.100 118.100 117.719 0.381 RESID 187 (N): HA 4.937 4.937 4.651 0.286 RESID 187 (N): C 173.730 173.730 174.732 -1.002 RESID 187 (N): CA 52.180 52.180 51.992 0.188 RESID 187 (N): CB 40.390 40.390 39.974 0.416 RESID 187 (N): H 7.548 7.548 8.560 -1.012 RESID 188 (W): N 121.730 121.730 121.121 0.609 RESID 188 (W): HA 5.152 5.152 5.086 0.066 RESID 188 (W): C 176.260 176.260 176.446 -0.186 RESID 188 (W): CA 56.840 56.840 56.797 0.043 RESID 188 (W): CB 29.820 29.820 30.933 -1.113 RESID 188 (W): H 8.536 8.536 8.220 0.316 RESID 189 (M): N 122.532 122.532 122.261 0.271 RESID 189 (M): HA 4.760 4.760 4.874 -0.114 RESID 189 (M): C 175.420 175.420 174.901 0.519 RESID 189 (M): CA 53.290 53.290 53.506 -0.216 RESID 189 (M): CB 35.040 35.040 36.727 -1.688 RESID 189 (M): H 9.013 9.013 9.547 -0.534 RESID 190 (L): N 121.676 121.676 124.503 -2.827 RESID 190 (L): HA 4.631 4.631 4.399 0.232 RESID 190 (L): C 177.510 177.510 177.014 0.496 RESID 190 (L): CA 55.210 55.210 54.312 0.898 RESID 190 (L): CB 41.670 41.670 42.033 -0.363 RESID 190 (L): H 8.566 8.566 8.853 -0.287 RESID 191 (V): N 121.066 121.066 124.771 -3.705 RESID 191 (V): HA 3.686 3.686 3.475 0.211 RESID 191 (V): C 176.318 176.318 176.914 -0.596 RESID 191 (V): CA 64.830 64.830 64.668 0.162 RESID 191 (V): CB 32.090 32.090 32.071 0.019 RESID 191 (V): H 7.817 7.817 7.617 0.200 RESID 192 (G): N 114.920 114.920 115.571 -0.651 RESID 192 (G): C 174.350 174.350 174.555 -0.205 RESID 192 (G): CA 43.470 43.470 45.448 -1.978 RESID 192 (G): H 8.748 8.748 8.626 0.122 RESID 193 (D): N 121.601 121.601 120.917 0.684 RESID 193 (D): HA 4.329 4.329 4.501 -0.172 RESID 193 (D): C 175.690 175.690 176.645 -0.955 RESID 193 (D): CA 56.310 56.310 56.048 0.262 RESID 193 (D): CB 40.610 40.610 41.519 -0.909 RESID 193 (D): H 8.367 8.367 8.278 0.089 RESID 194 (V): N 112.065 112.065 117.368 -5.303 RESID 194 (V): HA 5.003 5.003 4.591 0.412 RESID 194 (V): C 174.080 174.080 173.816 0.264 RESID 194 (V): CA 58.350 58.350 58.787 -0.437 RESID 194 (V): CB 32.930 32.930 31.290 1.640 RESID 194 (V): H 7.377 7.377 7.655 -0.278 RESID 195 (P): HA 4.711 4.711 4.567 0.144 RESID 195 (P): C 176.920 176.920 177.786 -0.866 RESID 195 (P): CA 63.660 63.660 62.923 0.737 RESID 195 (P): CB 33.210 33.210 32.538 0.673 RESID 196 (W): N 124.195 124.195 126.794 -2.599 RESID 196 (W): HA 4.199 4.199 4.438 -0.239 RESID 196 (W): C 172.670 172.670 175.751 -3.081 RESID 196 (W): CA 61.970 61.970 61.101 0.869 RESID 196 (W): CB 26.790 26.790 28.025 -1.235 RESID 196 (W): H 9.414 9.414 8.824 0.590 RESID 197 (P): HA 4.011 4.011 3.909 0.102 RESID 197 (P): C 179.220 179.220 178.487 0.733 RESID 197 (P): CA 66.040 66.040 65.640 0.400 RESID 197 (P): CB 30.620 30.620 31.124 -0.504 RESID 198 (M): N 114.813 114.813 116.739 -1.926 RESID 198 (M): HA 4.240 4.240 4.204 0.036 RESID 198 (M): C 178.600 178.600 178.321 0.279 RESID 198 (M): CA 57.610 57.610 57.258 0.352 RESID 198 (M): CB 32.580 32.580 31.346 1.234 RESID 198 (M): H 6.956 6.956 7.324 -0.368 RESID 199 (F): N 124.744 124.744 122.723 2.021 RESID 199 (F): HA 3.752 3.752 4.362 -0.610 RESID 199 (F): C 176.220 176.220 178.256 -2.036 RESID 199 (F): CA 60.440 60.440 61.119 -0.679 RESID 199 (F): CB 39.420 39.420 39.183 0.237 RESID 199 (F): H 7.852 7.852 8.846 -0.994 RESID 200 (V): N 117.581 117.581 116.687 0.894 RESID 200 (V): HA 2.725 2.725 3.096 -0.371 RESID 200 (V): C 176.940 176.940 176.127 0.813 RESID 200 (V): CA 66.010 66.010 64.393 1.617 RESID 200 (V): CB 31.020 31.020 30.813 0.207 RESID 200 (V): H 7.538 7.538 7.872 -0.334 RESID 201 (D): N 114.814 114.814 117.251 -2.437 RESID 201 (D): HA 4.419 4.419 4.504 -0.085 RESID 201 (D): C 177.150 177.150 177.294 -0.144 RESID 201 (D): CA 56.140 56.140 55.513 0.627 RESID 201 (D): CB 42.100 42.100 42.069 0.031 RESID 201 (D): H 6.829 6.829 7.350 -0.521 RESID 202 (T): N 107.956 107.956 111.162 -3.206 RESID 202 (T): HA 4.409 4.409 4.138 0.271 RESID 202 (T): C 173.950 173.950 175.576 -1.626 RESID 202 (T): CA 61.910 61.910 63.046 -1.136 RESID 202 (T): CB 71.870 71.870 69.258 2.612 RESID 202 (T): H 7.317 7.317 7.953 -0.636 RESID 203 (C): N 122.140 122.140 123.746 -1.606 RESID 203 (C): HA 4.061 4.061 3.642 0.419 RESID 203 (C): C 174.570 174.570 174.055 0.515 RESID 203 (C): CA 60.400 60.400 61.622 -1.222 RESID 203 (C): CB 26.460 26.460 27.555 -1.095 RESID 203 (C): H 7.741 7.741 7.805 -0.064 RESID 204 (K): N 127.007 127.007 124.790 2.217 RESID 204 (K): HA 4.529 4.529 4.436 0.093 RESID 204 (K): C 174.500 174.500 176.207 -1.707 RESID 204 (K): CA 56.450 56.450 56.546 -0.096 RESID 204 (K): CB 34.080 34.080 34.434 -0.354 RESID 204 (K): H 9.397 9.397 7.941 1.456 RESID 205 (R): N 116.293 116.293 117.827 -1.534 RESID 205 (R): HA 4.742 4.742 4.707 0.035 RESID 205 (R): C 173.430 173.430 174.107 -0.677 RESID 205 (R): CA 56.330 56.330 55.249 1.081 RESID 205 (R): CB 33.650 33.650 34.066 -0.416 RESID 205 (R): H 7.618 7.618 7.640 -0.022 RESID 206 (L): N 121.938 121.938 123.300 -1.362 RESID 206 (L): HA 5.587 5.587 5.085 0.502 RESID 206 (L): C 175.560 175.560 174.063 1.497 RESID 206 (L): CA 54.590 54.590 54.725 -0.135 RESID 206 (L): CB 48.280 48.280 45.710 2.570 RESID 206 (L): H 8.970 8.970 8.706 0.264 RESID 207 (R): N 123.937 123.937 124.589 -0.652 RESID 207 (R): HA 5.171 5.171 5.372 -0.201 RESID 207 (R): C 174.620 174.620 174.182 0.438 RESID 207 (R): CA 54.770 54.770 54.248 0.522 RESID 207 (R): CB 35.230 35.230 33.223 2.007 RESID 207 (R): H 9.493 9.493 8.584 0.909 RESID 208 (L): N 128.458 128.458 125.430 3.028 RESID 208 (L): HA 4.717 4.717 4.656 0.061 RESID 208 (L): C 174.230 174.230 175.440 -1.210 RESID 208 (L): CA 54.370 54.370 53.722 0.648 RESID 208 (L): CB 41.210 41.210 43.823 -2.613 RESID 208 (L): H 9.097 9.097 7.985 1.112 RESID 209 (M): N 123.141 123.141 125.370 -2.229 RESID 209 (M): HA 4.632 4.632 4.528 0.104 RESID 209 (M): C 175.320 175.320 174.954 0.366 RESID 209 (M): CA 54.090 54.090 55.898 -1.808 RESID 209 (M): CB 35.800 35.800 32.182 3.618 RESID 209 (M): H 8.396 8.396 8.161 0.235 RESID 210 (K): N 123.892 123.892 123.568 0.324 RESID 210 (K): HA 3.922 3.922 4.416 -0.494 RESID 210 (K): C 177.680 177.680 176.691 0.989 RESID 210 (K): CA 56.710 56.710 54.909 1.801 RESID 210 (K): CB 32.750 32.750 35.386 -2.636 RESID 210 (K): H 9.029 9.029 8.295 0.734 RESID 211 (G): N 112.179 112.179 112.400 -0.221 RESID 211 (G): C 174.650 174.650 175.136 -0.486 RESID 211 (G): CA 46.450 46.450 46.235 0.215 RESID 211 (G): H 8.277 8.277 8.139 0.138 RESID 212 (S): N 114.048 114.048 116.869 -2.821 RESID 212 (S): HA 4.259 4.259 4.258 0.001 RESID 212 (S): C 174.810 174.810 176.279 -1.469 RESID 212 (S): CA 58.990 58.990 60.167 -1.177 RESID 212 (S): CB 63.390 63.390 62.799 0.591 RESID 212 (S): H 8.160 8.160 8.050 0.110 RESID 213 (D): N 121.457 121.457 121.890 -0.433 RESID 213 (D): HA 4.593 4.593 4.345 0.248 RESID 213 (D): C 176.150 176.150 176.648 -0.498 RESID 213 (D): CA 54.750 54.750 56.415 -1.665 RESID 213 (D): CB 41.230 41.230 39.456 1.774 RESID 213 (D): H 7.979 7.979 7.860 0.119 RESID 214 (A): N 123.338 123.338 120.787 2.551 RESID 214 (A): HA 4.261 4.261 4.303 -0.042 RESID 214 (A): C 177.420 177.420 178.434 -1.014 RESID 214 (A): CA 52.630 52.630 53.669 -1.039 RESID 214 (A): CB 19.210 19.210 19.785 -0.575 RESID 214 (A): H 7.904 7.904 7.595 0.309 RESID 215 (I): N 118.593 118.593 118.831 -0.238 RESID 215 (I): HA 4.057 4.057 4.105 -0.048 RESID 215 (I): C 176.550 176.550 177.927 -1.377 RESID 215 (I): CA 61.650 61.650 63.164 -1.514 RESID 215 (I): CB 38.510 38.510 38.313 0.197 RESID 215 (I): H 7.709 7.709 7.560 0.149 RESID 216 (G): N 112.445 112.445 108.426 4.019 RESID 216 (G): C 173.280 173.280 174.518 -1.238 RESID 216 (G): CA 45.330 45.330 46.458 -1.128 RESID 216 (G): H 8.297 8.297 8.302 -0.005 N HA C CA CB H RESID 108 (E): 5.732 0.328 0.793 -0.211 1.356 0.027 RESID 109 (A): 7.253 0.083 1.499 0.048 -0.139 0.262 RESID 110 (A): 1.239 -0.108 2.674 0.399 -0.292 0.389 RESID 111 (A): 1.309 0.302 1.342 -0.027 -2.347 1.150 RESID 112 (F): -2.524 -0.170 2.960 1.088 -1.716 -0.652 RESID 113 (V): -3.438 -0.369 -1.176 0.170 1.812 0.134 RESID 114 (K): -3.798 0.348 -0.404 -0.552 0.931 0.447 RESID 115 (V): -0.923 0.173 -0.606 -1.102 1.329 0.096 RESID 116 (S): -1.920 -0.053 -0.694 -0.091 0.604 -0.216 RESID 117 (M): -0.844 -0.082 -1.028 -0.082 0.607 0.255 RESID 118 (D): 0.731 -0.269 -0.848 0.839 -1.937 0.292 RESID 119 (G): ----- ----- -0.242 0.469 ----- ----- RESID 120 (A): -3.190 0.183 2.520 -1.567 1.217 -0.135 RESID 121 (P): ----- 0.370 ----- -0.422 2.719 ----- RESID 122 (Y): ----- 0.029 -0.430 -1.427 -1.831 ----- RESID 123 (L): -0.825 0.430 ----- -0.985 0.339 -0.057 RESID 124 (R): -3.943 ----- 0.688 -1.740 -0.846 0.140 RESID 125 (K): -4.134 0.240 -0.683 0.599 1.220 0.017 RESID 126 (I): -2.397 0.160 -1.119 0.764 -0.124 0.353 RESID 127 (D): -2.399 -0.512 1.276 -1.383 -1.737 -0.391 RESID 128 (L): -0.718 -0.164 0.427 0.981 0.196 0.101 RESID 129 (R): -4.679 0.281 0.117 -0.929 -0.085 -0.164 RESID 130 (M): -2.336 0.083 -1.212 -1.155 -0.259 0.152 RESID 131 (Y): 1.389 0.113 -0.552 -0.250 2.999 0.084 RESID 132 (K): -6.963 -0.252 -0.770 -2.684 0.613 -0.294 RESID 133 (S): -2.412 -0.360 -1.416 0.122 1.079 -1.076 RESID 134 (Y): -5.595 0.193 2.032 2.901 0.196 -0.179 RESID 135 (D): ----- 0.709 0.689 0.105 0.492 ----- RESID 136 (E): 0.300 0.113 1.421 0.612 2.079 -0.927 RESID 137 (L): -1.521 -0.143 -0.453 -0.379 -0.483 -0.061 RESID 138 (S): 0.039 0.175 1.207 1.195 ----- 0.523 RESID 139 (N): -1.929 0.008 -0.022 0.549 0.237 0.023 RESID 140 (A): -0.072 0.272 1.253 0.355 0.643 -0.452 RESID 141 (L): -0.437 0.226 -0.026 0.310 1.143 0.310 RESID 142 (S): -1.350 -0.102 0.022 -0.827 -0.037 0.004 RESID 143 (N): -1.362 0.017 -0.670 -0.730 0.403 -0.168 RESID 144 (M): -0.768 -0.108 -1.948 -0.857 1.178 -0.313 RESID 145 (F): -0.621 0.513 ----- -0.355 1.754 -0.918 RESID 147 (S): ----- -0.179 -1.250 0.212 0.097 ----- RESID 148 (F): 1.420 0.311 0.192 0.369 1.897 0.003 RESID 149 (T): -0.498 0.520 ----- 1.949 0.580 0.433 RESID 150 (M): -2.583 ----- 0.875 -0.530 ----- 0.189 RESID 151 (G): ----- ----- 0.807 0.635 ----- ----- RESID 152 (K): -0.633 0.269 -0.024 -0.988 0.363 -0.318 RESID 153 (H): 3.269 -0.245 0.702 0.484 1.929 0.598 RESID 154 (G): -2.428 ----- -0.496 0.221 ----- -0.724 RESID 155 (G): ----- ----- -0.526 0.135 ----- ----- RESID 156 (E): 2.175 0.252 0.629 -1.125 1.440 -0.207 RESID 157 (E): 3.261 0.002 0.256 1.180 1.533 0.629 RESID 158 (G): 3.039 ----- -1.312 -0.191 ----- 0.433 RESID 159 (M): -0.625 0.333 -1.984 -3.387 0.787 0.292 RESID 160 (I): 9.410 -0.203 -0.732 -1.787 0.530 0.682 RESID 161 (D): 3.979 -0.193 -0.301 -0.495 -0.832 0.447 RESID 162 (F): 0.007 -0.215 0.580 -1.101 -1.632 -0.404 RESID 163 (M): 3.064 0.181 -1.085 -1.803 -0.388 0.515 RESID 164 (N): 0.543 0.034 -1.394 -2.087 0.412 -0.412 RESID 165 (E): 1.944 0.139 -2.023 -1.541 0.696 0.123 RESID 166 (R): 3.572 -0.130 -1.030 0.754 0.234 0.602 RESID 167 (K): -1.420 0.223 -1.149 -3.296 0.637 0.873 RESID 168 (L): 1.927 0.144 -0.861 -1.851 -0.002 0.598 RESID 169 (M): 2.348 0.260 -2.623 -1.321 1.654 0.226 RESID 170 (D): -0.934 0.121 -2.487 -2.349 0.054 -0.294 RESID 171 (L): 0.748 0.225 -1.340 -2.320 -0.221 0.166 RESID 172 (V): 3.645 0.131 -2.212 -3.066 1.417 -0.121 RESID 173 (N): 2.011 0.117 -1.355 -2.043 -0.004 -0.326 RESID 174 (S): -0.722 -0.506 -0.012 2.732 2.442 -0.510 RESID 175 (W): -2.530 0.025 -0.159 -1.062 0.120 0.312 RESID 176 (D): 5.561 0.262 -0.049 -0.191 0.514 0.021 RESID 177 (Y): -2.447 0.316 0.563 -1.334 0.958 -0.516 RESID 178 (V): 3.038 0.242 1.203 1.527 1.047 1.312 RESID 179 (P): ----- 0.769 -0.250 -1.391 -0.439 ----- RESID 180 (S): 5.062 1.019 -0.421 0.321 1.403 1.468 RESID 181 (Y): -0.890 0.648 -3.853 -0.530 0.949 1.017 RESID 182 (E): 2.322 -1.345 -0.101 -1.389 -1.427 -0.882 RESID 183 (N): 0.771 0.345 1.642 -1.258 -0.794 0.182 RESID 184 (K): 0.122 -0.050 -0.311 0.085 0.052 -0.282 RESID 185 (D): -0.308 0.230 -0.751 0.299 0.401 -0.467 RESID 186 (G): 0.024 ----- 0.280 0.445 ----- -0.769 RESID 187 (N): 0.381 0.286 -1.002 0.188 0.416 -1.012 RESID 188 (W): 0.609 0.066 -0.186 0.043 -1.113 0.316 RESID 189 (M): 0.271 -0.114 0.519 -0.216 -1.688 -0.534 RESID 190 (L): -2.827 0.232 0.496 0.898 -0.363 -0.287 RESID 191 (V): -3.705 0.211 -0.596 0.162 0.019 0.200 RESID 192 (G): -0.651 ----- -0.205 -1.978 ----- 0.122 RESID 193 (D): 0.684 -0.172 -0.955 0.262 -0.909 0.089 RESID 194 (V): -5.303 0.412 0.264 -0.437 1.640 -0.278 RESID 195 (P): ----- 0.144 -0.866 0.737 0.673 ----- RESID 196 (W): -2.599 -0.239 -3.081 0.869 -1.235 0.590 RESID 197 (P): ----- 0.102 0.733 0.400 -0.504 ----- RESID 198 (M): -1.926 0.036 0.279 0.352 1.234 -0.368 RESID 199 (F): 2.021 -0.610 -2.036 -0.679 0.237 -0.994 RESID 200 (V): 0.894 -0.371 0.813 1.617 0.207 -0.334 RESID 201 (D): -2.437 -0.085 -0.144 0.627 0.031 -0.521 RESID 202 (T): -3.206 0.271 -1.626 -1.136 2.612 -0.636 RESID 203 (C): -1.606 0.419 0.515 -1.222 -1.095 -0.064 RESID 204 (K): 2.217 0.093 -1.707 -0.096 -0.354 1.456 RESID 205 (R): -1.534 0.035 -0.677 1.081 -0.416 -0.022 RESID 206 (L): -1.362 0.502 1.497 -0.135 2.570 0.264 RESID 207 (R): -0.652 -0.201 0.438 0.522 2.007 0.909 RESID 208 (L): 3.028 0.061 -1.210 0.648 -2.613 1.112 RESID 209 (M): -2.229 0.104 0.366 -1.808 3.618 0.235 RESID 210 (K): 0.324 -0.494 0.989 1.801 -2.636 0.734 RESID 211 (G): -0.221 ----- -0.486 0.215 ----- 0.138 RESID 212 (S): -2.821 0.001 -1.469 -1.177 0.591 0.110 RESID 213 (D): -0.433 0.248 -0.498 -1.665 1.774 0.119 RESID 214 (A): 2.551 -0.042 -1.014 -1.039 -0.575 0.309 RESID 215 (I): -0.238 -0.048 -1.377 -1.514 0.197 0.149 RESID 216 (G): 4.019 ----- -1.238 -1.128 ----- -0.005 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 98 Average Difference: 0.129 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 111 Average Difference: -0.086 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.213 ppm Count: 105 Average Difference: 0.283 +/- 1.185 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 109 Average Difference: 0.342 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 98 Average Difference: -0.347 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 98 Average Difference: -0.056 +/- 0.530 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.129 0.265 RESID 107 (P): C 177.240 177.240 177.505 -0.265 RESID 107 (P): CA 63.440 63.440 63.950 -0.510 RESID 107 (P): CB 32.080 32.080 32.210 -0.130 RESID 108 (E): N 120.900 120.900 114.744 6.156 RESID 108 (E): HA 4.224 4.224 4.009 0.215 RESID 108 (E): C 176.160 176.160 175.228 0.932 RESID 108 (E): CA 56.640 56.640 57.522 -0.882 RESID 108 (E): CB 29.820 29.820 28.899 0.921 RESID 108 (E): H 8.619 8.619 8.787 -0.168 RESID 109 (A): N 124.933 124.933 117.739 7.194 RESID 109 (A): HA 4.235 4.235 4.294 -0.059 RESID 109 (A): C 177.000 177.000 175.189 1.811 RESID 109 (A): CA 52.330 52.330 52.497 -0.167 RESID 109 (A): CB 19.410 19.410 20.812 -1.402 RESID 109 (A): H 8.177 8.177 7.689 0.488 RESID 110 (A): N 122.832 122.832 121.504 1.328 RESID 110 (A): HA 4.143 4.143 4.359 -0.216 RESID 110 (A): C 176.930 176.930 174.483 2.447 RESID 110 (A): CA 52.450 52.450 51.706 0.744 RESID 110 (A): CB 19.860 19.860 20.220 -0.360 RESID 110 (A): H 8.022 8.022 7.537 0.485 RESID 111 (A): N 126.532 126.532 125.134 1.398 RESID 111 (A): HA 4.499 4.499 4.281 0.218 RESID 111 (A): C 176.030 176.030 175.676 0.354 RESID 111 (A): CA 51.310 51.310 50.989 0.321 RESID 111 (A): CB 19.380 19.380 19.777 -0.397 RESID 111 (A): H 8.447 8.447 7.739 0.708 RESID 112 (F): N 117.718 117.718 116.796 0.922 RESID 112 (F): HA 5.243 5.243 5.035 0.208 RESID 112 (F): C 177.190 177.190 174.265 2.925 RESID 112 (F): CA 57.880 57.880 57.098 0.782 RESID 112 (F): CB 40.400 40.400 41.050 -0.649 RESID 112 (F): H 7.892 7.892 8.388 -0.496 RESID 113 (V): N 118.379 118.379 123.164 -4.785 RESID 113 (V): HA 4.572 4.572 4.922 -0.350 RESID 113 (V): C 174.840 174.840 175.520 -0.680 RESID 113 (V): CA 60.090 60.090 60.698 -0.608 RESID 113 (V): CB 35.480 35.480 35.585 -0.105 RESID 113 (V): H 9.181 9.181 9.055 0.126 RESID 114 (K): N 122.749 122.749 127.375 -4.626 RESID 114 (K): HA 4.932 4.932 4.656 0.276 RESID 114 (K): C 175.590 175.590 175.602 -0.012 RESID 114 (K): CA 56.230 56.230 56.997 -0.767 RESID 114 (K): CB 34.390 34.390 33.728 0.662 RESID 114 (K): H 8.579 8.579 8.248 0.331 RESID 115 (V): N 121.189 121.189 122.968 -1.779 RESID 115 (V): HA 5.091 5.091 5.249 -0.158 RESID 115 (V): C 174.010 174.010 174.878 -0.868 RESID 115 (V): CA 60.360 60.360 60.872 -0.512 RESID 115 (V): CB 34.430 34.430 32.581 1.849 RESID 115 (V): H 9.029 9.029 8.916 0.113 RESID 116 (S): N 120.227 120.227 122.598 -2.371 RESID 116 (S): HA 5.058 5.058 4.901 0.157 RESID 116 (S): C 171.710 171.710 172.327 -0.617 RESID 116 (S): CA 56.050 56.050 55.908 0.142 RESID 116 (S): CB 66.730 66.730 65.767 0.963 RESID 116 (S): H 8.278 8.278 8.136 0.142 RESID 117 (M): N 122.634 122.634 122.344 0.290 RESID 117 (M): HA 4.620 4.620 4.648 -0.028 RESID 117 (M): C 174.980 174.980 175.253 -0.273 RESID 117 (M): CA 53.960 53.960 54.142 -0.182 RESID 117 (M): CB 35.600 35.600 35.548 0.052 RESID 117 (M): H 9.327 9.327 8.749 0.578 RESID 118 (D): N 128.529 128.529 124.993 3.536 RESID 118 (D): HA 4.260 4.260 4.619 -0.359 RESID 118 (D): C 176.280 176.280 177.518 -1.238 RESID 118 (D): CA 56.300 56.300 55.808 0.492 RESID 118 (D): CB 40.030 40.030 41.514 -1.484 RESID 118 (D): H 8.371 8.371 8.098 0.273 RESID 119 (G): C 173.272 173.272 173.517 -0.245 RESID 119 (G): CA 45.300 45.300 44.894 0.406 RESID 120 (A): N 123.553 123.553 126.368 -2.815 RESID 120 (A): HA 4.665 4.665 4.508 0.157 RESID 120 (A): C 177.420 177.420 174.923 2.497 RESID 120 (A): CA 49.070 49.070 50.709 -1.639 RESID 120 (A): CB 19.880 19.880 18.756 1.124 RESID 120 (A): H 8.100 8.100 8.253 -0.153 RESID 121 (P): HA 4.580 4.580 4.290 0.290 RESID 121 (P): CA 62.530 62.530 62.976 -0.446 RESID 121 (P): CB 34.650 34.650 31.993 2.657 RESID 122 (Y): HA 4.782 4.782 4.770 0.012 RESID 122 (Y): C 174.700 174.700 174.993 -0.293 RESID 122 (Y): CA 56.140 56.140 57.490 -1.350 RESID 122 (Y): CB 39.520 39.520 41.336 -1.816 RESID 123 (L): N 123.240 123.240 124.148 -0.908 RESID 123 (L): HA 5.075 5.075 4.654 0.421 RESID 123 (L): CA 54.530 54.530 55.273 -0.743 RESID 123 (L): CB 44.650 44.650 44.420 0.230 RESID 123 (L): H 8.654 8.654 8.734 -0.080 RESID 124 (R): N 120.697 120.697 125.339 -4.642 RESID 124 (R): C 174.580 174.580 173.774 0.806 RESID 124 (R): CA 53.480 53.480 55.381 -1.901 RESID 124 (R): CB 33.770 33.770 34.770 -1.000 RESID 124 (R): H 8.628 8.628 8.619 0.009 RESID 125 (K): N 120.083 120.083 126.146 -6.063 RESID 125 (K): HA 5.386 5.386 5.410 -0.024 RESID 125 (K): C 175.079 175.079 176.203 -1.124 RESID 125 (K): CA 55.480 55.480 55.355 0.125 RESID 125 (K): CB 35.570 35.570 34.495 1.075 RESID 125 (K): H 8.444 8.444 8.487 -0.043 RESID 126 (I): N 119.701 119.701 116.596 3.105 RESID 126 (I): HA 4.762 4.762 4.764 -0.002 RESID 126 (I): C 172.190 172.190 173.421 -1.231 RESID 126 (I): CA 59.740 59.740 59.254 0.486 RESID 126 (I): CB 42.850 42.850 42.634 0.216 RESID 126 (I): H 9.072 9.072 8.930 0.142 RESID 127 (D): N 124.216 124.216 121.693 2.523 RESID 127 (D): HA 4.691 4.691 4.985 -0.294 RESID 127 (D): C 177.490 177.490 175.241 2.249 RESID 127 (D): CA 51.650 51.650 53.163 -1.513 RESID 127 (D): CB 40.650 40.650 43.190 -2.539 RESID 127 (D): H 8.536 8.536 8.957 -0.421 RESID 128 (L): N 123.495 123.495 123.292 0.203 RESID 128 (L): HA 4.251 4.251 4.491 -0.240 RESID 128 (L): C 178.320 178.320 177.728 0.592 RESID 128 (L): CA 57.640 57.640 56.286 1.354 RESID 128 (L): CB 42.650 42.650 42.513 0.137 RESID 128 (L): H 8.824 8.824 8.591 0.233 RESID 129 (R): N 113.196 113.196 118.270 -5.074 RESID 129 (R): HA 4.244 4.244 4.132 0.112 RESID 129 (R): C 177.870 177.870 177.932 -0.062 RESID 129 (R): CA 57.520 57.520 58.235 -0.715 RESID 129 (R): CB 29.070 29.070 29.384 -0.314 RESID 129 (R): H 8.187 8.187 8.287 -0.100 RESID 130 (M): N 115.476 115.476 115.919 -0.443 RESID 130 (M): HA 4.076 4.076 3.943 0.133 RESID 130 (M): C 174.890 174.890 176.119 -1.229 RESID 130 (M): CA 55.880 55.880 56.988 -1.108 RESID 130 (M): CB 31.830 31.830 32.230 -0.400 RESID 130 (M): H 7.441 7.441 7.338 0.103 RESID 131 (Y): N 118.377 118.377 115.518 2.859 RESID 131 (Y): HA 4.818 4.818 4.661 0.157 RESID 131 (Y): C 174.610 174.610 174.984 -0.374 RESID 131 (Y): CA 56.410 56.410 56.341 0.069 RESID 131 (Y): CB 41.180 41.180 36.917 4.263 RESID 131 (Y): H 7.458 7.458 7.260 0.198 RESID 132 (K): N 115.547 115.547 121.850 -6.303 RESID 132 (K): HA 4.331 4.331 4.555 -0.224 RESID 132 (K): C 174.910 174.910 175.996 -1.086 RESID 132 (K): CA 54.940 54.940 57.807 -2.867 RESID 132 (K): CB 33.960 33.960 33.191 0.769 RESID 132 (K): H 8.515 8.515 8.694 -0.179 RESID 133 (S): N 109.450 109.450 112.165 -2.715 RESID 133 (S): HA 3.386 3.386 3.728 -0.342 RESID 133 (S): C 173.020 173.020 174.111 -1.091 RESID 133 (S): CA 55.890 55.890 56.004 -0.114 RESID 133 (S): CB 65.880 65.880 65.094 0.786 RESID 133 (S): H 6.309 6.309 7.462 -1.153 RESID 134 (Y): N 118.207 118.207 122.084 -3.877 RESID 134 (Y): HA 4.124 4.124 3.559 0.565 RESID 134 (Y): C 178.240 178.240 176.662 1.578 RESID 134 (Y): CA 62.280 62.280 60.233 2.047 RESID 134 (Y): CB 37.580 37.580 36.673 0.907 RESID 134 (Y): H 8.096 8.096 7.604 0.492 RESID 135 (D): HA 4.375 4.375 4.230 0.145 RESID 135 (D): C 178.480 178.480 178.026 0.454 RESID 135 (D): CA 57.490 57.490 57.497 -0.007 RESID 135 (D): CB 40.200 40.200 39.525 0.675 RESID 136 (E): N 119.614 119.614 119.460 0.154 RESID 136 (E): HA 3.995 3.995 4.041 -0.046 RESID 136 (E): C 179.910 179.910 178.314 1.596 RESID 136 (E): CA 59.450 59.450 58.025 1.425 RESID 136 (E): CB 30.680 30.680 29.183 1.497 RESID 136 (E): H 7.486 7.486 7.252 0.234 RESID 137 (L): N 120.713 120.713 123.253 -2.540 RESID 137 (L): HA 3.458 3.458 3.888 -0.430 RESID 137 (L): C 177.670 177.670 178.386 -0.716 RESID 137 (L): CA 57.720 57.720 58.169 -0.448 RESID 137 (L): CB 41.520 41.520 41.337 0.183 RESID 137 (L): H 7.701 7.701 8.332 -0.631 RESID 138 (S): N 114.723 114.723 114.646 0.077 RESID 138 (S): HA 4.017 4.017 3.950 0.067 RESID 138 (S): C 177.685 177.685 176.818 0.867 RESID 138 (S): CA 62.550 62.550 62.251 0.299 RESID 138 (S): H 8.792 8.792 8.212 0.580 RESID 139 (N): N 119.177 119.177 120.135 -0.958 RESID 139 (N): HA 4.378 4.378 4.358 0.020 RESID 139 (N): C 177.141 177.141 177.109 0.032 RESID 139 (N): CA 56.490 56.490 56.358 0.133 RESID 139 (N): CB 38.750 38.750 38.232 0.518 RESID 139 (N): H 7.670 7.670 7.358 0.312 RESID 140 (A): N 122.872 122.872 122.705 0.167 RESID 140 (A): HA 4.183 4.183 3.936 0.247 RESID 140 (A): C 181.080 181.080 179.702 1.378 RESID 140 (A): CA 55.290 55.290 54.726 0.564 RESID 140 (A): CB 18.420 18.420 17.798 0.622 RESID 140 (A): H 7.728 7.728 8.079 -0.351 RESID 141 (L): N 118.281 118.281 118.710 -0.429 RESID 141 (L): HA 4.135 4.135 4.058 0.077 RESID 141 (L): C 178.750 178.750 178.824 -0.074 RESID 141 (L): CA 57.920 57.920 57.276 0.644 RESID 141 (L): CB 41.670 41.670 41.025 0.645 RESID 141 (L): H 8.666 8.666 8.386 0.280 RESID 142 (S): N 113.847 113.847 115.094 -1.247 RESID 142 (S): HA 3.812 3.812 3.929 -0.117 RESID 142 (S): C 176.751 176.751 176.849 -0.098 RESID 142 (S): CA 61.100 61.100 61.989 -0.889 RESID 142 (S): CB 62.470 62.470 62.846 -0.376 RESID 142 (S): H 8.056 8.056 8.273 -0.217 RESID 143 (N): N 118.644 118.644 120.112 -1.468 RESID 143 (N): HA 4.575 4.575 4.581 -0.006 RESID 143 (N): C 177.294 177.294 177.800 -0.506 RESID 143 (N): CA 55.410 55.410 55.595 -0.185 RESID 143 (N): CB 39.080 39.080 38.506 0.574 RESID 143 (N): H 7.667 7.667 7.657 0.010 RESID 144 (M): N 118.846 118.846 119.531 -0.685 RESID 144 (M): HA 4.104 4.104 4.226 -0.122 RESID 144 (M): C 176.950 176.950 178.841 -1.891 RESID 144 (M): CA 58.520 58.520 59.377 -0.857 RESID 144 (M): CB 34.110 34.110 32.926 1.184 RESID 144 (M): H 7.990 7.990 8.070 -0.080 RESID 145 (F): N 117.300 117.300 117.911 -0.611 RESID 145 (F): HA 4.626 4.626 4.095 0.531 RESID 145 (F): CA 59.540 59.540 60.016 -0.476 RESID 145 (F): CB 39.550 39.550 37.930 1.620 RESID 145 (F): H 7.940 7.940 8.896 -0.956 RESID 147 (S): HA 4.307 4.307 4.440 -0.133 RESID 147 (S): C 175.150 175.150 177.110 -1.960 RESID 147 (S): CA 60.140 60.140 60.305 -0.165 RESID 147 (S): CB 62.920 62.920 62.996 -0.076 RESID 148 (F): N 120.870 120.870 119.355 1.515 RESID 148 (F): HA 4.614 4.614 4.290 0.324 RESID 148 (F): C 176.465 176.465 175.946 0.519 RESID 148 (F): CA 58.970 58.970 58.850 0.120 RESID 148 (F): CB 39.460 39.460 37.801 1.659 RESID 148 (F): H 7.904 7.904 7.869 0.035 RESID 149 (T): N 112.117 112.117 111.952 0.165 RESID 149 (T): HA 4.567 4.567 4.166 0.401 RESID 149 (T): CA 62.610 62.610 62.032 0.578 RESID 149 (T): CB 69.690 69.690 69.867 -0.176 RESID 149 (T): H 7.948 7.948 7.469 0.479 RESID 150 (M): N 120.760 120.760 122.750 -1.990 RESID 150 (M): C 176.360 176.360 175.296 1.064 RESID 150 (M): CA 56.440 56.440 56.505 -0.065 RESID 150 (M): H 8.117 8.117 7.564 0.553 RESID 151 (G): C 173.990 173.990 174.152 -0.162 RESID 151 (G): CA 45.410 45.410 44.992 0.418 RESID 152 (K): N 120.290 120.290 118.344 1.946 RESID 152 (K): HA 4.267 4.267 4.175 0.092 RESID 152 (K): C 176.328 176.328 176.662 -0.334 RESID 152 (K): CA 56.170 56.170 57.362 -1.192 RESID 152 (K): CB 33.060 33.060 32.971 0.089 RESID 152 (K): H 8.022 8.022 8.365 -0.343 RESID 153 (H): N 120.620 120.620 117.496 3.124 RESID 153 (H): HA 4.457 4.457 4.645 -0.188 RESID 153 (H): C 176.610 176.610 174.487 2.123 RESID 153 (H): CA 55.940 55.940 55.832 0.108 RESID 153 (H): CB 32.920 32.920 30.859 2.061 RESID 153 (H): H 8.339 8.339 7.835 0.504 RESID 154 (G): N 109.040 109.040 111.578 -2.538 RESID 154 (G): C 174.030 174.030 173.808 0.222 RESID 154 (G): CA 45.500 45.500 44.568 0.932 RESID 154 (G): H 8.131 8.131 8.581 -0.450 RESID 155 (G): C 174.370 174.370 175.467 -1.097 RESID 155 (G): CA 45.438 45.438 45.357 0.081 RESID 156 (E): N 120.753 120.753 117.897 2.856 RESID 156 (E): HA 4.263 4.263 4.065 0.198 RESID 156 (E): C 176.850 176.850 176.818 0.032 RESID 156 (E): CA 57.000 57.000 57.766 -0.766 RESID 156 (E): CB 30.150 30.150 28.971 1.179 RESID 156 (E): H 8.435 8.435 8.748 -0.313 RESID 157 (E): N 121.287 121.287 118.811 2.476 RESID 157 (E): HA 4.195 4.195 4.207 -0.012 RESID 157 (E): C 177.050 177.050 176.798 0.252 RESID 157 (E): CA 57.260 57.260 56.013 1.247 RESID 157 (E): CB 29.960 29.960 28.868 1.092 RESID 157 (E): H 8.612 8.612 8.048 0.564 RESID 158 (G): N 109.340 109.340 106.308 3.032 RESID 158 (G): C 174.230 174.230 175.467 -1.237 RESID 158 (G): CA 45.410 45.410 45.721 -0.312 RESID 158 (G): H 8.358 8.358 7.861 0.497 RESID 159 (M): N 119.686 119.686 119.922 -0.236 RESID 159 (M): HA 4.495 4.495 4.204 0.291 RESID 159 (M): C 176.290 176.290 178.478 -2.188 RESID 159 (M): CA 55.630 55.630 58.590 -2.960 RESID 159 (M): CB 32.930 32.930 32.067 0.863 RESID 159 (M): H 8.075 8.075 7.846 0.229 RESID 160 (I): N 121.601 121.601 112.236 9.365 RESID 160 (I): HA 4.056 4.056 4.295 -0.239 RESID 160 (I): C 175.770 175.770 176.428 -0.658 RESID 160 (I): CA 61.500 61.500 63.187 -1.687 RESID 160 (I): CB 38.760 38.760 38.344 0.416 RESID 160 (I): H 8.103 8.103 7.393 0.710 RESID 161 (D): N 123.441 123.441 119.791 3.650 RESID 161 (D): HA 4.601 4.601 4.782 -0.181 RESID 161 (D): C 176.330 176.330 176.968 -0.638 RESID 161 (D): CA 54.270 54.270 55.198 -0.928 RESID 161 (D): CB 41.020 41.020 41.334 -0.314 RESID 161 (D): H 8.308 8.308 7.650 0.658 RESID 162 (F): N 120.739 120.739 121.277 -0.538 RESID 162 (F): HA 4.477 4.477 4.844 -0.367 RESID 162 (F): C 176.250 176.250 175.532 0.718 RESID 162 (F): CA 58.840 58.840 59.875 -1.035 RESID 162 (F): CB 39.180 39.180 40.571 -1.391 RESID 162 (F): H 8.120 8.120 8.519 -0.399 RESID 163 (M): N 119.679 119.679 115.842 3.837 RESID 163 (M): HA 4.318 4.318 4.169 0.149 RESID 163 (M): C 176.360 176.360 177.035 -0.675 RESID 163 (M): CA 56.250 56.250 57.225 -0.975 RESID 163 (M): CB 32.050 32.050 32.554 -0.504 RESID 163 (M): H 8.238 8.238 7.682 0.556 RESID 164 (N): N 118.520 118.520 118.108 0.412 RESID 164 (N): HA 4.600 4.600 4.577 0.023 RESID 164 (N): C 175.490 175.490 176.634 -1.144 RESID 164 (N): CA 53.950 53.950 55.782 -1.832 RESID 164 (N): CB 38.830 38.830 38.600 0.230 RESID 164 (N): H 8.106 8.106 8.413 -0.307 RESID 165 (E): N 120.721 120.721 118.774 1.947 RESID 165 (E): HA 4.171 4.171 4.081 0.090 RESID 165 (E): C 176.863 176.863 178.505 -1.642 RESID 165 (E): CA 57.540 57.540 58.889 -1.349 RESID 165 (E): CB 30.010 30.010 29.215 0.795 RESID 165 (E): H 8.363 8.363 7.933 0.430 RESID 166 (R): N 120.810 120.810 117.530 3.280 RESID 166 (R): HA 4.216 4.216 4.386 -0.170 RESID 166 (R): C 176.650 176.650 177.524 -0.874 RESID 166 (R): CA 56.920 56.920 55.612 1.308 RESID 166 (R): CB 30.240 30.240 30.187 0.053 RESID 166 (R): H 8.204 8.204 8.078 0.126 RESID 167 (K): N 121.032 121.032 122.449 -1.417 RESID 167 (K): HA 4.247 4.247 4.050 0.197 RESID 167 (K): C 176.970 176.970 178.435 -1.465 RESID 167 (K): CA 56.910 56.910 59.966 -3.056 RESID 167 (K): CB 32.710 32.710 32.128 0.582 RESID 167 (K): H 8.165 8.165 7.472 0.693 RESID 168 (L): N 121.735 121.735 119.449 2.286 RESID 168 (L): HA 4.242 4.242 4.096 0.146 RESID 168 (L): C 177.810 177.810 179.019 -1.209 RESID 168 (L): CA 56.230 56.230 58.221 -1.991 RESID 168 (L): CB 41.920 41.920 41.951 -0.031 RESID 168 (L): H 8.134 8.134 7.573 0.561 RESID 169 (M): N 118.827 118.827 116.648 2.179 RESID 169 (M): HA 4.370 4.370 4.105 0.265 RESID 169 (M): C 176.250 176.250 178.977 -2.727 RESID 169 (M): CA 56.220 56.220 57.147 -0.927 RESID 169 (M): CB 32.680 32.680 31.188 1.492 RESID 169 (M): H 8.166 8.166 8.080 0.086 RESID 170 (D): N 120.092 120.092 121.091 -0.999 RESID 170 (D): HA 4.560 4.560 4.457 0.103 RESID 170 (D): C 176.460 176.460 178.880 -2.420 RESID 170 (D): CA 55.080 55.080 57.360 -2.280 RESID 170 (D): CB 40.960 40.960 40.974 -0.014 RESID 170 (D): H 8.103 8.103 8.358 -0.255 RESID 171 (L): N 121.430 121.430 120.556 0.874 RESID 171 (L): HA 4.276 4.276 4.077 0.199 RESID 171 (L): C 177.690 177.690 178.925 -1.235 RESID 171 (L): CA 55.750 55.750 58.263 -2.513 RESID 171 (L): CB 42.300 42.300 42.568 -0.268 RESID 171 (L): H 7.978 7.978 7.592 0.386 RESID 172 (V): N 119.177 119.177 114.681 4.496 RESID 172 (V): HA 3.951 3.951 3.698 0.253 RESID 172 (V): C 176.170 176.170 178.314 -2.144 RESID 172 (V): CA 63.200 63.200 66.280 -3.080 RESID 172 (V): CB 32.450 32.450 31.466 0.984 RESID 172 (V): H 7.961 7.961 8.019 -0.058 RESID 173 (N): N 120.385 120.385 118.538 1.847 RESID 173 (N): HA 4.636 4.636 4.543 0.093 RESID 173 (N): C 175.410 175.410 176.335 -0.925 RESID 173 (N): CA 53.490 53.490 55.247 -1.757 RESID 173 (N): CB 38.900 38.900 38.886 0.014 RESID 173 (N): H 8.314 8.314 8.420 -0.106 RESID 174 (S): N 115.710 115.710 115.650 0.060 RESID 174 (S): HA 4.325 4.325 4.700 -0.375 RESID 174 (S): C 174.030 174.030 174.112 -0.082 RESID 174 (S): CA 58.800 58.800 56.336 2.464 RESID 174 (S): CB 63.730 63.730 62.724 1.006 RESID 174 (S): H 8.095 8.095 8.531 -0.436 RESID 175 (W): N 122.048 122.048 123.923 -1.875 RESID 175 (W): HA 4.790 4.790 4.704 0.086 RESID 175 (W): C 175.660 175.660 175.537 0.123 RESID 175 (W): CA 57.240 57.240 58.097 -0.857 RESID 175 (W): CB 29.440 29.440 29.300 0.140 RESID 175 (W): H 7.990 7.990 7.574 0.416 RESID 176 (D): N 122.594 122.594 116.989 5.605 RESID 176 (D): HA 4.620 4.620 4.449 0.171 RESID 176 (D): C 175.110 175.110 175.494 -0.384 RESID 176 (D): CA 54.080 54.080 54.028 0.052 RESID 176 (D): CB 40.600 40.600 39.717 0.883 RESID 176 (D): H 8.115 8.115 7.970 0.145 RESID 177 (Y): N 117.300 117.300 119.515 -2.215 RESID 177 (Y): HA 4.815 4.815 4.555 0.260 RESID 177 (Y): C 174.950 174.950 174.191 0.759 RESID 177 (Y): CA 57.240 57.240 58.174 -0.934 RESID 177 (Y): CB 41.000 41.000 40.353 0.647 RESID 177 (Y): H 7.045 7.045 7.604 -0.559 RESID 178 (V): N 120.189 120.189 121.822 -1.633 RESID 178 (V): HA 4.660 4.660 4.324 0.336 RESID 178 (V): C 174.880 174.880 173.548 1.332 RESID 178 (V): CA 58.720 58.720 57.499 1.221 RESID 178 (V): CB 35.020 35.020 34.938 0.082 RESID 178 (V): H 9.283 9.283 7.959 1.324 RESID 179 (P): HA 5.216 5.216 4.589 0.627 RESID 179 (P): C 175.260 175.260 175.528 -0.268 RESID 179 (P): CA 62.400 62.400 64.030 -1.630 RESID 179 (P): CB 31.300 31.300 32.257 -0.957 RESID 180 (S): N 121.727 121.727 115.878 5.849 RESID 180 (S): HA 5.673 5.673 5.358 0.315 RESID 180 (S): C 172.380 172.380 172.939 -0.559 RESID 180 (S): CA 57.200 57.200 57.357 -0.157 RESID 180 (S): CB 67.500 67.500 66.712 0.788 RESID 180 (S): H 9.473 9.473 8.301 1.172 RESID 181 (Y): N 120.791 120.791 119.825 0.966 RESID 181 (Y): HA 5.823 5.823 5.283 0.540 RESID 181 (Y): C 170.720 170.720 173.286 -2.566 RESID 181 (Y): CA 55.720 55.720 56.145 -0.425 RESID 181 (Y): CB 42.660 42.660 41.545 1.115 RESID 181 (Y): H 10.038 10.038 9.501 0.537 RESID 182 (E): N 123.435 123.435 120.938 2.497 RESID 182 (E): HA 3.771 3.771 4.574 -0.803 RESID 182 (E): C 176.220 176.220 176.025 0.195 RESID 182 (E): CA 52.820 52.820 53.701 -0.881 RESID 182 (E): CB 31.480 31.480 32.610 -1.130 RESID 182 (E): H 7.688 7.688 8.841 -1.153 RESID 183 (N): N 125.467 125.467 123.173 2.294 RESID 183 (N): HA 5.245 5.245 4.931 0.314 RESID 183 (N): C 177.730 177.730 176.031 1.699 RESID 183 (N): CA 50.570 50.570 51.634 -1.064 RESID 183 (N): CB 39.530 39.530 40.598 -1.068 RESID 183 (N): H 8.344 8.344 7.741 0.603 RESID 184 (K): N 117.274 117.274 116.881 0.393 RESID 184 (K): HA 3.884 3.884 3.909 -0.025 RESID 184 (K): C 176.600 176.600 177.495 -0.895 RESID 184 (K): CA 58.990 58.990 59.161 -0.171 RESID 184 (K): CB 32.080 32.080 31.999 0.081 RESID 184 (K): H 8.111 8.111 8.407 -0.296 RESID 185 (D): N 117.703 117.703 118.159 -0.456 RESID 185 (D): HA 4.665 4.665 4.387 0.278 RESID 185 (D): C 176.030 176.030 176.869 -0.839 RESID 185 (D): CA 54.650 54.650 54.709 -0.059 RESID 185 (D): CB 41.540 41.540 41.014 0.526 RESID 185 (D): H 7.415 7.415 7.901 -0.486 RESID 186 (G): N 107.505 107.505 107.531 -0.026 RESID 186 (G): C 173.700 173.700 173.220 0.480 RESID 186 (G): CA 45.170 45.170 44.617 0.553 RESID 186 (G): H 8.061 8.061 8.748 -0.687 RESID 187 (N): N 118.100 118.100 117.468 0.632 RESID 187 (N): HA 4.937 4.937 4.633 0.304 RESID 187 (N): C 173.730 173.730 174.475 -0.745 RESID 187 (N): CA 52.180 52.180 51.647 0.533 RESID 187 (N): CB 40.390 40.390 40.263 0.127 RESID 187 (N): H 7.548 7.548 8.633 -1.085 RESID 188 (W): N 121.730 121.730 120.941 0.789 RESID 188 (W): HA 5.152 5.152 4.735 0.417 RESID 188 (W): C 176.260 176.260 176.212 0.048 RESID 188 (W): CA 56.840 56.840 56.782 0.058 RESID 188 (W): CB 29.820 29.820 30.814 -0.994 RESID 188 (W): H 8.536 8.536 8.167 0.369 RESID 189 (M): N 122.532 122.532 122.169 0.363 RESID 189 (M): HA 4.760 4.760 4.865 -0.105 RESID 189 (M): C 175.420 175.420 175.068 0.352 RESID 189 (M): CA 53.290 53.290 53.528 -0.238 RESID 189 (M): CB 35.040 35.040 36.540 -1.500 RESID 189 (M): H 9.013 9.013 9.143 -0.130 RESID 190 (L): N 121.676 121.676 124.789 -3.113 RESID 190 (L): HA 4.631 4.631 4.654 -0.023 RESID 190 (L): C 177.510 177.510 177.314 0.196 RESID 190 (L): CA 55.210 55.210 54.784 0.426 RESID 190 (L): CB 41.670 41.670 42.217 -0.547 RESID 190 (L): H 8.566 8.566 8.972 -0.406 RESID 191 (V): N 121.066 121.066 124.925 -3.859 RESID 191 (V): HA 3.686 3.686 3.922 -0.236 RESID 191 (V): C 176.318 176.318 177.021 -0.703 RESID 191 (V): CA 64.830 64.830 65.074 -0.244 RESID 191 (V): CB 32.090 32.090 32.197 -0.107 RESID 191 (V): H 7.817 7.817 8.307 -0.490 RESID 192 (G): N 114.920 114.920 115.945 -1.025 RESID 192 (G): C 174.350 174.350 174.673 -0.323 RESID 192 (G): CA 43.470 43.470 45.386 -1.916 RESID 192 (G): H 8.748 8.748 8.890 -0.142 RESID 193 (D): N 121.601 121.601 121.887 -0.286 RESID 193 (D): HA 4.329 4.329 4.558 -0.229 RESID 193 (D): C 175.690 175.690 176.730 -1.040 RESID 193 (D): CA 56.310 56.310 56.082 0.228 RESID 193 (D): CB 40.610 40.610 41.764 -1.154 RESID 193 (D): H 8.367 8.367 8.477 -0.110 RESID 194 (V): N 112.065 112.065 116.744 -4.679 RESID 194 (V): HA 5.003 5.003 4.670 0.333 RESID 194 (V): C 174.080 174.080 173.978 0.102 RESID 194 (V): CA 58.350 58.350 58.743 -0.394 RESID 194 (V): CB 32.930 32.930 32.310 0.620 RESID 194 (V): H 7.377 7.377 7.743 -0.366 RESID 195 (P): HA 4.711 4.711 4.446 0.265 RESID 195 (P): C 176.920 176.920 177.731 -0.811 RESID 195 (P): CA 63.660 63.660 63.019 0.641 RESID 195 (P): CB 33.210 33.210 32.656 0.554 RESID 196 (W): N 124.195 124.195 122.499 1.696 RESID 196 (W): HA 4.199 4.199 4.632 -0.433 RESID 196 (W): C 172.670 172.670 175.559 -2.889 RESID 196 (W): CA 61.970 61.970 60.663 1.307 RESID 196 (W): CB 26.790 26.790 28.105 -1.315 RESID 196 (W): H 9.414 9.414 8.661 0.753 RESID 197 (P): HA 4.011 4.011 3.946 0.065 RESID 197 (P): C 179.220 179.220 178.412 0.808 RESID 197 (P): CA 66.040 66.040 65.477 0.563 RESID 197 (P): CB 30.620 30.620 30.950 -0.330 RESID 198 (M): N 114.813 114.813 116.003 -1.190 RESID 198 (M): HA 4.240 4.240 4.247 -0.007 RESID 198 (M): C 178.600 178.600 178.083 0.517 RESID 198 (M): CA 57.610 57.610 57.688 -0.078 RESID 198 (M): CB 32.580 32.580 31.646 0.934 RESID 198 (M): H 6.956 6.956 8.039 -1.083 RESID 199 (F): N 124.744 124.744 122.061 2.683 RESID 199 (F): HA 3.752 3.752 4.088 -0.336 RESID 199 (F): C 176.220 176.220 177.688 -1.468 RESID 199 (F): CA 60.440 60.440 61.412 -0.972 RESID 199 (F): CB 39.420 39.420 39.048 0.372 RESID 199 (F): H 7.852 7.852 7.781 0.071 RESID 200 (V): N 117.581 117.581 116.788 0.793 RESID 200 (V): HA 2.725 2.725 3.482 -0.757 RESID 200 (V): C 176.940 176.940 176.363 0.577 RESID 200 (V): CA 66.010 66.010 64.476 1.534 RESID 200 (V): CB 31.020 31.020 30.908 0.112 RESID 200 (V): H 7.538 7.538 7.924 -0.386 RESID 201 (D): N 114.814 114.814 116.019 -1.205 RESID 201 (D): HA 4.419 4.419 4.556 -0.137 RESID 201 (D): C 177.150 177.150 177.385 -0.235 RESID 201 (D): CA 56.140 56.140 55.574 0.566 RESID 201 (D): CB 42.100 42.100 41.703 0.397 RESID 201 (D): H 6.829 6.829 7.546 -0.717 RESID 202 (T): N 107.956 107.956 111.195 -3.239 RESID 202 (T): HA 4.409 4.409 4.350 0.059 RESID 202 (T): C 173.950 173.950 175.406 -1.456 RESID 202 (T): CA 61.910 61.910 61.453 0.457 RESID 202 (T): CB 71.870 71.870 69.480 2.390 RESID 202 (T): H 7.317 7.317 8.033 -0.716 RESID 203 (C): N 122.140 122.140 123.287 -1.147 RESID 203 (C): HA 4.061 4.061 3.988 0.073 RESID 203 (C): C 174.570 174.570 174.190 0.380 RESID 203 (C): CA 60.400 60.400 58.573 1.827 RESID 203 (C): CB 26.460 26.460 26.024 0.436 RESID 203 (C): H 7.741 7.741 8.203 -0.462 RESID 204 (K): N 127.007 127.007 125.233 1.774 RESID 204 (K): HA 4.529 4.529 4.471 0.058 RESID 204 (K): C 174.500 174.500 175.955 -1.455 RESID 204 (K): CA 56.450 56.450 56.569 -0.119 RESID 204 (K): CB 34.080 34.080 34.934 -0.854 RESID 204 (K): H 9.397 9.397 8.157 1.240 RESID 205 (R): N 116.293 116.293 119.411 -3.118 RESID 205 (R): HA 4.742 4.742 4.673 0.069 RESID 205 (R): C 173.430 173.430 173.608 -0.178 RESID 205 (R): CA 56.330 56.330 55.409 0.921 RESID 205 (R): CB 33.650 33.650 33.326 0.324 RESID 205 (R): H 7.618 7.618 7.510 0.108 RESID 206 (L): N 121.938 121.938 127.155 -5.217 RESID 206 (L): HA 5.587 5.587 5.096 0.491 RESID 206 (L): C 175.560 175.560 174.039 1.521 RESID 206 (L): CA 54.590 54.590 54.319 0.271 RESID 206 (L): CB 48.280 48.280 46.142 2.138 RESID 206 (L): H 8.970 8.970 9.010 -0.040 RESID 207 (R): N 123.937 123.937 124.341 -0.404 RESID 207 (R): HA 5.171 5.171 5.306 -0.135 RESID 207 (R): C 174.620 174.620 174.454 0.166 RESID 207 (R): CA 54.770 54.770 53.913 0.857 RESID 207 (R): CB 35.230 35.230 33.428 1.802 RESID 207 (R): H 9.493 9.493 8.721 0.772 RESID 208 (L): N 128.458 128.458 124.795 3.663 RESID 208 (L): HA 4.717 4.717 4.600 0.117 RESID 208 (L): C 174.230 174.230 175.403 -1.173 RESID 208 (L): CA 54.370 54.370 54.197 0.173 RESID 208 (L): CB 41.210 41.210 43.698 -2.488 RESID 208 (L): H 9.097 9.097 7.912 1.185 RESID 209 (M): N 123.141 123.141 124.863 -1.722 RESID 209 (M): HA 4.632 4.632 4.441 0.191 RESID 209 (M): C 175.320 175.320 175.358 -0.038 RESID 209 (M): CA 54.090 54.090 55.748 -1.659 RESID 209 (M): CB 35.800 35.800 32.539 3.261 RESID 209 (M): H 8.396 8.396 8.512 -0.116 RESID 210 (K): N 123.892 123.892 123.610 0.282 RESID 210 (K): HA 3.922 3.922 4.678 -0.756 RESID 210 (K): C 177.680 177.680 177.136 0.544 RESID 210 (K): CA 56.710 56.710 55.198 1.512 RESID 210 (K): CB 32.750 32.750 35.539 -2.789 RESID 210 (K): H 9.029 9.029 8.454 0.575 RESID 211 (G): N 112.179 112.179 112.739 -0.560 RESID 211 (G): C 174.650 174.650 175.324 -0.674 RESID 211 (G): CA 46.450 46.450 46.669 -0.219 RESID 211 (G): H 8.277 8.277 8.681 -0.404 RESID 212 (S): N 114.048 114.048 117.203 -3.155 RESID 212 (S): HA 4.259 4.259 4.306 -0.047 RESID 212 (S): C 174.810 174.810 176.282 -1.472 RESID 212 (S): CA 58.990 58.990 60.237 -1.247 RESID 212 (S): CB 63.390 63.390 62.657 0.732 RESID 212 (S): H 8.160 8.160 8.124 0.036 RESID 213 (D): N 121.457 121.457 121.745 -0.288 RESID 213 (D): HA 4.593 4.593 4.381 0.212 RESID 213 (D): C 176.150 176.150 176.819 -0.669 RESID 213 (D): CA 54.750 54.750 56.439 -1.689 RESID 213 (D): CB 41.230 41.230 39.464 1.766 RESID 213 (D): H 7.979 7.979 7.992 -0.013 RESID 214 (A): N 123.338 123.338 120.531 2.807 RESID 214 (A): HA 4.261 4.261 4.312 -0.051 RESID 214 (A): C 177.420 177.420 178.197 -0.777 RESID 214 (A): CA 52.630 52.630 53.659 -1.029 RESID 214 (A): CB 19.210 19.210 19.650 -0.440 RESID 214 (A): H 7.904 7.904 7.578 0.326 RESID 215 (I): N 118.593 118.593 117.698 0.895 RESID 215 (I): HA 4.057 4.057 4.132 -0.075 RESID 215 (I): C 176.550 176.550 178.265 -1.715 RESID 215 (I): CA 61.650 61.650 63.021 -1.371 RESID 215 (I): CB 38.510 38.510 38.573 -0.063 RESID 215 (I): H 7.709 7.709 7.341 0.368 RESID 216 (G): N 112.445 112.445 108.267 4.178 RESID 216 (G): C 173.280 173.280 174.668 -1.388 RESID 216 (G): CA 45.330 45.330 46.555 -1.225 RESID 216 (G): H 8.297 8.297 8.326 -0.029 N HA C CA CB H RESID 108 (E): 6.156 0.215 0.932 -0.882 0.921 -0.168 RESID 109 (A): 7.194 -0.059 1.811 -0.167 -1.402 0.488 RESID 110 (A): 1.328 -0.216 2.447 0.744 -0.360 0.485 RESID 111 (A): 1.398 0.218 0.354 0.321 -0.397 0.708 RESID 112 (F): 0.922 0.208 2.925 0.782 -0.649 -0.496 RESID 113 (V): -4.785 -0.350 -0.680 -0.608 -0.105 0.126 RESID 114 (K): -4.626 0.276 -0.012 -0.767 0.662 0.331 RESID 115 (V): -1.779 -0.158 -0.868 -0.512 1.849 0.113 RESID 116 (S): -2.371 0.157 -0.617 0.142 0.963 0.142 RESID 117 (M): 0.290 -0.028 -0.273 -0.182 0.052 0.578 RESID 118 (D): 3.536 -0.359 -1.238 0.492 -1.484 0.273 RESID 119 (G): ----- ----- -0.245 0.406 ----- ----- RESID 120 (A): -2.815 0.157 2.497 -1.639 1.124 -0.153 RESID 121 (P): ----- 0.290 ----- -0.446 2.657 ----- RESID 122 (Y): ----- 0.012 -0.293 -1.350 -1.816 ----- RESID 123 (L): -0.908 0.421 ----- -0.743 0.230 -0.080 RESID 124 (R): -4.642 ----- 0.806 -1.901 -1.000 0.009 RESID 125 (K): -6.063 -0.024 -1.124 0.125 1.075 -0.043 RESID 126 (I): 3.105 -0.002 -1.231 0.486 0.216 0.142 RESID 127 (D): 2.523 -0.294 2.249 -1.513 -2.539 -0.421 RESID 128 (L): 0.203 -0.240 0.592 1.354 0.137 0.233 RESID 129 (R): -5.074 0.112 -0.062 -0.715 -0.314 -0.100 RESID 130 (M): -0.443 0.133 -1.229 -1.108 -0.400 0.103 RESID 131 (Y): 2.859 0.157 -0.374 0.069 4.263 0.198 RESID 132 (K): -6.303 -0.224 -1.086 -2.867 0.769 -0.179 RESID 133 (S): -2.715 -0.342 -1.091 -0.114 0.786 -1.153 RESID 134 (Y): -3.877 0.565 1.578 2.047 0.907 0.492 RESID 135 (D): ----- 0.145 0.454 -0.007 0.675 ----- RESID 136 (E): 0.154 -0.046 1.596 1.425 1.497 0.234 RESID 137 (L): -2.540 -0.430 -0.716 -0.448 0.183 -0.631 RESID 138 (S): 0.077 0.067 0.867 0.299 ----- 0.580 RESID 139 (N): -0.958 0.020 0.032 0.133 0.518 0.312 RESID 140 (A): 0.167 0.247 1.378 0.564 0.622 -0.351 RESID 141 (L): -0.429 0.077 -0.074 0.644 0.645 0.280 RESID 142 (S): -1.247 -0.117 -0.098 -0.889 -0.376 -0.217 RESID 143 (N): -1.468 -0.006 -0.506 -0.185 0.574 0.010 RESID 144 (M): -0.685 -0.122 -1.891 -0.857 1.184 -0.080 RESID 145 (F): -0.611 0.531 ----- -0.476 1.620 -0.956 RESID 147 (S): ----- -0.133 -1.960 -0.165 -0.076 ----- RESID 148 (F): 1.515 0.324 0.519 0.120 1.659 0.035 RESID 149 (T): 0.165 0.401 ----- 0.578 -0.176 0.479 RESID 150 (M): -1.990 ----- 1.064 -0.065 ----- 0.553 RESID 151 (G): ----- ----- -0.162 0.418 ----- ----- RESID 152 (K): 1.946 0.092 -0.334 -1.192 0.089 -0.343 RESID 153 (H): 3.124 -0.188 2.123 0.108 2.061 0.504 RESID 154 (G): -2.538 ----- 0.222 0.932 ----- -0.450 RESID 155 (G): ----- ----- -1.097 0.081 ----- ----- RESID 156 (E): 2.856 0.198 0.032 -0.766 1.179 -0.313 RESID 157 (E): 2.476 -0.012 0.252 1.247 1.092 0.564 RESID 158 (G): 3.032 ----- -1.237 -0.312 ----- 0.497 RESID 159 (M): -0.236 0.291 -2.188 -2.960 0.863 0.229 RESID 160 (I): 9.365 -0.239 -0.658 -1.687 0.416 0.710 RESID 161 (D): 3.650 -0.181 -0.638 -0.928 -0.314 0.658 RESID 162 (F): -0.538 -0.367 0.718 -1.035 -1.391 -0.399 RESID 163 (M): 3.837 0.149 -0.675 -0.975 -0.504 0.556 RESID 164 (N): 0.412 0.023 -1.144 -1.832 0.230 -0.307 RESID 165 (E): 1.947 0.090 -1.642 -1.349 0.795 0.430 RESID 166 (R): 3.280 -0.170 -0.874 1.308 0.053 0.126 RESID 167 (K): -1.417 0.197 -1.465 -3.056 0.582 0.693 RESID 168 (L): 2.286 0.146 -1.209 -1.991 -0.031 0.561 RESID 169 (M): 2.179 0.265 -2.727 -0.927 1.492 0.086 RESID 170 (D): -0.999 0.103 -2.420 -2.280 -0.014 -0.255 RESID 171 (L): 0.874 0.199 -1.235 -2.513 -0.268 0.386 RESID 172 (V): 4.496 0.253 -2.144 -3.080 0.984 -0.058 RESID 173 (N): 1.847 0.093 -0.925 -1.757 0.014 -0.106 RESID 174 (S): 0.060 -0.375 -0.082 2.464 1.006 -0.436 RESID 175 (W): -1.875 0.086 0.123 -0.857 0.140 0.416 RESID 176 (D): 5.605 0.171 -0.384 0.052 0.883 0.145 RESID 177 (Y): -2.215 0.260 0.759 -0.934 0.647 -0.559 RESID 178 (V): -1.633 0.336 1.332 1.221 0.082 1.324 RESID 179 (P): ----- 0.627 -0.268 -1.630 -0.957 ----- RESID 180 (S): 5.849 0.315 -0.559 -0.157 0.788 1.172 RESID 181 (Y): 0.966 0.540 -2.566 -0.425 1.115 0.537 RESID 182 (E): 2.497 -0.803 0.195 -0.881 -1.130 -1.153 RESID 183 (N): 2.294 0.314 1.699 -1.064 -1.068 0.603 RESID 184 (K): 0.393 -0.025 -0.895 -0.171 0.081 -0.296 RESID 185 (D): -0.456 0.278 -0.839 -0.059 0.526 -0.486 RESID 186 (G): -0.026 ----- 0.480 0.553 ----- -0.687 RESID 187 (N): 0.632 0.304 -0.745 0.533 0.127 -1.085 RESID 188 (W): 0.789 0.417 0.048 0.058 -0.994 0.369 RESID 189 (M): 0.363 -0.105 0.352 -0.238 -1.500 -0.130 RESID 190 (L): -3.113 -0.023 0.196 0.426 -0.547 -0.406 RESID 191 (V): -3.859 -0.236 -0.703 -0.244 -0.107 -0.490 RESID 192 (G): -1.025 ----- -0.323 -1.916 ----- -0.142 RESID 193 (D): -0.286 -0.229 -1.040 0.228 -1.154 -0.110 RESID 194 (V): -4.679 0.333 0.102 -0.394 0.620 -0.366 RESID 195 (P): ----- 0.265 -0.811 0.641 0.554 ----- RESID 196 (W): 1.696 -0.433 -2.889 1.307 -1.315 0.753 RESID 197 (P): ----- 0.065 0.808 0.563 -0.330 ----- RESID 198 (M): -1.190 -0.007 0.517 -0.078 0.934 -1.083 RESID 199 (F): 2.683 -0.336 -1.468 -0.972 0.372 0.071 RESID 200 (V): 0.793 -0.757 0.577 1.534 0.112 -0.386 RESID 201 (D): -1.205 -0.137 -0.235 0.566 0.397 -0.717 RESID 202 (T): -3.239 0.059 -1.456 0.457 2.390 -0.716 RESID 203 (C): -1.147 0.073 0.380 1.827 0.436 -0.462 RESID 204 (K): 1.774 0.058 -1.455 -0.119 -0.854 1.240 RESID 205 (R): -3.118 0.069 -0.178 0.921 0.324 0.108 RESID 206 (L): -5.217 0.491 1.521 0.271 2.138 -0.040 RESID 207 (R): -0.404 -0.135 0.166 0.857 1.802 0.772 RESID 208 (L): 3.663 0.117 -1.173 0.173 -2.488 1.185 RESID 209 (M): -1.722 0.191 -0.038 -1.659 3.261 -0.116 RESID 210 (K): 0.282 -0.756 0.544 1.512 -2.789 0.575 RESID 211 (G): -0.560 ----- -0.674 -0.219 ----- -0.404 RESID 212 (S): -3.155 -0.047 -1.472 -1.247 0.732 0.036 RESID 213 (D): -0.288 0.212 -0.669 -1.689 1.766 -0.013 RESID 214 (A): 2.807 -0.051 -0.777 -1.029 -0.440 0.326 RESID 215 (I): 0.895 -0.075 -1.715 -1.371 -0.063 0.368 RESID 216 (G): 4.178 ----- -1.388 -1.225 ----- -0.029 DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 98 Average Difference: -0.153 +/- 2.914 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 111 Average Difference: -0.053 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 105 Average Difference: 0.269 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 109 Average Difference: 0.324 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 98 Average Difference: -0.279 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 98 Average Difference: -0.054 +/- 0.518 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.149 0.245 RESID 107 (P): C 177.240 177.240 176.252 0.988 RESID 107 (P): CA 63.440 63.440 63.598 -0.158 RESID 107 (P): CB 32.080 32.080 31.936 0.144 RESID 108 (E): N 120.900 120.900 115.885 5.015 RESID 108 (E): HA 4.224 4.224 3.954 0.270 RESID 108 (E): C 176.160 176.160 175.137 1.023 RESID 108 (E): CA 56.640 56.640 57.302 -0.662 RESID 108 (E): CB 29.820 29.820 28.376 1.444 RESID 108 (E): H 8.619 8.619 8.542 0.077 RESID 109 (A): N 124.933 124.933 117.123 7.810 RESID 109 (A): HA 4.235 4.235 4.204 0.031 RESID 109 (A): C 177.000 177.000 175.373 1.627 RESID 109 (A): CA 52.330 52.330 52.026 0.304 RESID 109 (A): CB 19.410 19.410 19.589 -0.179 RESID 109 (A): H 8.177 8.177 7.741 0.436 RESID 110 (A): N 122.832 122.832 120.963 1.869 RESID 110 (A): HA 4.143 4.143 4.200 -0.057 RESID 110 (A): C 176.930 176.930 174.530 2.400 RESID 110 (A): CA 52.450 52.450 52.008 0.442 RESID 110 (A): CB 19.860 19.860 20.076 -0.216 RESID 110 (A): H 8.022 8.022 7.510 0.512 RESID 111 (A): N 126.532 126.532 125.409 1.123 RESID 111 (A): HA 4.499 4.499 4.214 0.285 RESID 111 (A): C 176.030 176.030 174.247 1.783 RESID 111 (A): CA 51.310 51.310 51.117 0.193 RESID 111 (A): CB 19.380 19.380 21.898 -2.518 RESID 111 (A): H 8.447 8.447 7.338 1.109 RESID 112 (F): N 117.718 117.718 119.447 -1.729 RESID 112 (F): HA 5.243 5.243 5.222 0.021 RESID 112 (F): C 177.190 177.190 174.072 3.118 RESID 112 (F): CA 57.880 57.880 57.047 0.833 RESID 112 (F): CB 40.400 40.400 42.539 -2.139 RESID 112 (F): H 7.892 7.892 8.493 -0.601 RESID 113 (V): N 118.379 118.379 121.661 -3.282 RESID 113 (V): HA 4.572 4.572 4.812 -0.240 RESID 113 (V): C 174.840 174.840 175.251 -0.411 RESID 113 (V): CA 60.090 60.090 60.871 -0.781 RESID 113 (V): CB 35.480 35.480 35.573 -0.093 RESID 113 (V): H 9.181 9.181 8.633 0.548 RESID 114 (K): N 122.749 122.749 125.873 -3.124 RESID 114 (K): HA 4.932 4.932 4.765 0.167 RESID 114 (K): C 175.590 175.590 176.194 -0.604 RESID 114 (K): CA 56.230 56.230 56.349 -0.119 RESID 114 (K): CB 34.390 34.390 33.655 0.735 RESID 114 (K): H 8.579 8.579 8.104 0.475 RESID 115 (V): N 121.189 121.189 120.066 1.123 RESID 115 (V): HA 5.091 5.091 5.019 0.072 RESID 115 (V): C 174.010 174.010 174.669 -0.659 RESID 115 (V): CA 60.360 60.360 61.455 -1.095 RESID 115 (V): CB 34.430 34.430 34.242 0.188 RESID 115 (V): H 9.029 9.029 8.489 0.540 RESID 116 (S): N 120.227 120.227 121.869 -1.642 RESID 116 (S): HA 5.058 5.058 5.164 -0.106 RESID 116 (S): C 171.710 171.710 172.392 -0.682 RESID 116 (S): CA 56.050 56.050 56.133 -0.083 RESID 116 (S): CB 66.730 66.730 65.987 0.743 RESID 116 (S): H 8.278 8.278 8.418 -0.140 RESID 117 (M): N 122.634 122.634 123.953 -1.319 RESID 117 (M): HA 4.620 4.620 4.781 -0.161 RESID 117 (M): C 174.980 174.980 174.180 0.800 RESID 117 (M): CA 53.960 53.960 54.773 -0.813 RESID 117 (M): CB 35.600 35.600 35.865 -0.265 RESID 117 (M): H 9.327 9.327 8.708 0.619 RESID 118 (D): N 128.529 128.529 126.231 2.298 RESID 118 (D): HA 4.260 4.260 4.598 -0.338 RESID 118 (D): C 176.280 176.280 177.368 -1.088 RESID 118 (D): CA 56.300 56.300 55.826 0.474 RESID 118 (D): CB 40.030 40.030 41.353 -1.323 RESID 118 (D): H 8.371 8.371 8.066 0.305 RESID 119 (G): C 173.272 173.272 173.685 -0.413 RESID 119 (G): CA 45.300 45.300 45.040 0.260 RESID 120 (A): N 123.553 123.553 127.518 -3.965 RESID 120 (A): HA 4.665 4.665 4.578 0.087 RESID 120 (A): C 177.420 177.420 175.515 1.905 RESID 120 (A): CA 49.070 49.070 50.811 -1.741 RESID 120 (A): CB 19.880 19.880 19.259 0.621 RESID 120 (A): H 8.100 8.100 7.937 0.163 RESID 121 (P): HA 4.580 4.580 4.486 0.094 RESID 121 (P): CA 62.530 62.530 63.345 -0.815 RESID 121 (P): CB 34.650 34.650 32.380 2.270 RESID 122 (Y): HA 4.782 4.782 4.215 0.567 RESID 122 (Y): C 174.700 174.700 173.826 0.874 RESID 122 (Y): CA 56.140 56.140 57.967 -1.827 RESID 122 (Y): CB 39.520 39.520 41.925 -2.405 RESID 123 (L): N 123.240 123.240 125.464 -2.224 RESID 123 (L): HA 5.075 5.075 4.675 0.400 RESID 123 (L): CA 54.530 54.530 54.504 0.026 RESID 123 (L): CB 44.650 44.650 43.930 0.720 RESID 123 (L): H 8.654 8.654 7.421 1.233 RESID 124 (R): N 120.697 120.697 123.658 -2.961 RESID 124 (R): C 174.580 174.580 173.495 1.085 RESID 124 (R): CA 53.480 53.480 55.320 -1.840 RESID 124 (R): CB 33.770 33.770 34.619 -0.849 RESID 124 (R): H 8.628 8.628 8.128 0.500 RESID 125 (K): N 120.083 120.083 123.475 -3.392 RESID 125 (K): HA 5.386 5.386 5.357 0.029 RESID 125 (K): C 175.079 175.079 176.142 -1.063 RESID 125 (K): CA 55.480 55.480 54.518 0.962 RESID 125 (K): CB 35.570 35.570 34.651 0.919 RESID 125 (K): H 8.444 8.444 8.284 0.160 RESID 126 (I): N 119.701 119.701 119.270 0.431 RESID 126 (I): HA 4.762 4.762 4.779 -0.017 RESID 126 (I): C 172.190 172.190 173.744 -1.554 RESID 126 (I): CA 59.740 59.740 59.323 0.417 RESID 126 (I): CB 42.850 42.850 42.733 0.116 RESID 126 (I): H 9.072 9.072 8.717 0.355 RESID 127 (D): N 124.216 124.216 122.710 1.506 RESID 127 (D): HA 4.691 4.691 5.158 -0.467 RESID 127 (D): C 177.490 177.490 176.498 0.992 RESID 127 (D): CA 51.650 51.650 53.090 -1.440 RESID 127 (D): CB 40.650 40.650 41.856 -1.206 RESID 127 (D): H 8.536 8.536 8.663 -0.127 RESID 128 (L): N 123.495 123.495 123.924 -0.429 RESID 128 (L): HA 4.251 4.251 4.493 -0.242 RESID 128 (L): C 178.320 178.320 178.227 0.093 RESID 128 (L): CA 57.640 57.640 56.998 0.642 RESID 128 (L): CB 42.650 42.650 41.991 0.659 RESID 128 (L): H 8.824 8.824 8.650 0.174 RESID 129 (R): N 113.196 113.196 119.028 -5.832 RESID 129 (R): HA 4.244 4.244 4.069 0.175 RESID 129 (R): C 177.870 177.870 177.537 0.333 RESID 129 (R): CA 57.520 57.520 58.355 -0.835 RESID 129 (R): CB 29.070 29.070 29.190 -0.120 RESID 129 (R): H 8.187 8.187 8.080 0.107 RESID 130 (M): N 115.476 115.476 117.777 -2.301 RESID 130 (M): HA 4.076 4.076 4.013 0.063 RESID 130 (M): C 174.890 174.890 175.853 -0.963 RESID 130 (M): CA 55.880 55.880 56.927 -1.047 RESID 130 (M): CB 31.830 31.830 32.045 -0.215 RESID 130 (M): H 7.441 7.441 7.413 0.028 RESID 131 (Y): N 118.377 118.377 116.522 1.855 RESID 131 (Y): HA 4.818 4.818 4.652 0.166 RESID 131 (Y): C 174.610 174.610 175.315 -0.705 RESID 131 (Y): CA 56.410 56.410 56.754 -0.344 RESID 131 (Y): CB 41.180 41.180 37.814 3.366 RESID 131 (Y): H 7.458 7.458 7.153 0.305 RESID 132 (K): N 115.547 115.547 121.912 -6.365 RESID 132 (K): HA 4.331 4.331 4.587 -0.256 RESID 132 (K): C 174.910 174.910 176.363 -1.453 RESID 132 (K): CA 54.940 54.940 57.395 -2.455 RESID 132 (K): CB 33.960 33.960 33.222 0.737 RESID 132 (K): H 8.515 8.515 8.788 -0.273 RESID 133 (S): N 109.450 109.450 112.699 -3.249 RESID 133 (S): HA 3.386 3.386 3.943 -0.557 RESID 133 (S): C 173.020 173.020 173.547 -0.527 RESID 133 (S): CA 55.890 55.890 55.031 0.859 RESID 133 (S): CB 65.880 65.880 64.222 1.658 RESID 133 (S): H 6.309 6.309 7.577 -1.268 RESID 134 (Y): N 118.207 118.207 123.223 -5.016 RESID 134 (Y): HA 4.124 4.124 3.534 0.590 RESID 134 (Y): C 178.240 178.240 176.656 1.584 RESID 134 (Y): CA 62.280 62.280 60.078 2.203 RESID 134 (Y): CB 37.580 37.580 36.722 0.858 RESID 134 (Y): H 8.096 8.096 7.811 0.285 RESID 135 (D): HA 4.375 4.375 4.318 0.057 RESID 135 (D): C 178.480 178.480 178.157 0.323 RESID 135 (D): CA 57.490 57.490 57.474 0.017 RESID 135 (D): CB 40.200 40.200 39.691 0.509 RESID 136 (E): N 119.614 119.614 119.214 0.400 RESID 136 (E): HA 3.995 3.995 3.930 0.065 RESID 136 (E): C 179.910 179.910 178.235 1.675 RESID 136 (E): CA 59.450 59.450 58.785 0.665 RESID 136 (E): CB 30.680 30.680 28.818 1.862 RESID 136 (E): H 7.486 7.486 8.238 -0.751 RESID 137 (L): N 120.713 120.713 122.877 -2.164 RESID 137 (L): HA 3.458 3.458 3.875 -0.417 RESID 137 (L): C 177.670 177.670 178.218 -0.548 RESID 137 (L): CA 57.720 57.720 57.980 -0.260 RESID 137 (L): CB 41.520 41.520 41.426 0.094 RESID 137 (L): H 7.701 7.701 8.147 -0.446 RESID 138 (S): N 114.723 114.723 115.068 -0.345 RESID 138 (S): HA 4.017 4.017 4.041 -0.024 RESID 138 (S): C 177.685 177.685 176.785 0.900 RESID 138 (S): CA 62.550 62.550 61.866 0.684 RESID 138 (S): H 8.792 8.792 8.598 0.194 RESID 139 (N): N 119.177 119.177 121.011 -1.834 RESID 139 (N): HA 4.378 4.378 4.482 -0.104 RESID 139 (N): C 177.141 177.141 177.220 -0.079 RESID 139 (N): CA 56.490 56.490 56.328 0.162 RESID 139 (N): CB 38.750 38.750 38.342 0.408 RESID 139 (N): H 7.670 7.670 7.556 0.114 RESID 140 (A): N 122.872 122.872 122.995 -0.123 RESID 140 (A): HA 4.183 4.183 3.911 0.272 RESID 140 (A): C 181.080 181.080 179.475 1.605 RESID 140 (A): CA 55.290 55.290 54.947 0.343 RESID 140 (A): CB 18.420 18.420 17.995 0.425 RESID 140 (A): H 7.728 7.728 8.205 -0.477 RESID 141 (L): N 118.281 118.281 119.135 -0.854 RESID 141 (L): HA 4.135 4.135 4.176 -0.041 RESID 141 (L): C 178.750 178.750 179.232 -0.482 RESID 141 (L): CA 57.920 57.920 57.984 -0.064 RESID 141 (L): CB 41.670 41.670 41.121 0.549 RESID 141 (L): H 8.666 8.666 8.611 0.055 RESID 142 (S): N 113.847 113.847 114.827 -0.980 RESID 142 (S): HA 3.812 3.812 4.106 -0.294 RESID 142 (S): C 176.751 176.751 177.625 -0.874 RESID 142 (S): CA 61.100 61.100 62.063 -0.963 RESID 142 (S): CB 62.470 62.470 62.764 -0.294 RESID 142 (S): H 8.056 8.056 8.415 -0.359 RESID 143 (N): N 118.644 118.644 120.634 -1.990 RESID 143 (N): HA 4.575 4.575 4.759 -0.184 RESID 143 (N): C 177.294 177.294 178.027 -0.733 RESID 143 (N): CA 55.410 55.410 55.425 -0.015 RESID 143 (N): CB 39.080 39.080 38.747 0.333 RESID 143 (N): H 7.667 7.667 8.246 -0.579 RESID 144 (M): N 118.846 118.846 118.946 -0.100 RESID 144 (M): HA 4.104 4.104 4.321 -0.217 RESID 144 (M): C 176.950 176.950 178.648 -1.698 RESID 144 (M): CA 58.520 58.520 57.696 0.824 RESID 144 (M): CB 34.110 34.110 32.351 1.759 RESID 144 (M): H 7.990 7.990 8.510 -0.520 RESID 145 (F): N 117.300 117.300 118.265 -0.965 RESID 145 (F): HA 4.626 4.626 4.486 0.140 RESID 145 (F): CA 59.540 59.540 60.338 -0.798 RESID 145 (F): CB 39.550 39.550 38.262 1.288 RESID 145 (F): H 7.940 7.940 9.001 -1.061 RESID 147 (S): HA 4.307 4.307 4.281 0.026 RESID 147 (S): C 175.150 175.150 176.311 -1.161 RESID 147 (S): CA 60.140 60.140 60.503 -0.363 RESID 147 (S): CB 62.920 62.920 62.870 0.050 RESID 148 (F): N 120.870 120.870 122.684 -1.814 RESID 148 (F): HA 4.614 4.614 4.204 0.410 RESID 148 (F): C 176.465 176.465 176.634 -0.169 RESID 148 (F): CA 58.970 58.970 60.530 -1.560 RESID 148 (F): CB 39.460 39.460 38.966 0.494 RESID 148 (F): H 7.904 7.904 7.488 0.416 RESID 149 (T): N 112.117 112.117 111.920 0.197 RESID 149 (T): HA 4.567 4.567 3.728 0.839 RESID 149 (T): CA 62.610 62.610 63.184 -0.574 RESID 149 (T): CB 69.690 69.690 69.081 0.609 RESID 149 (T): H 7.948 7.948 7.833 0.115 RESID 150 (M): N 120.760 120.760 121.583 -0.823 RESID 150 (M): C 176.360 176.360 174.462 1.898 RESID 150 (M): CA 56.440 56.440 55.220 1.220 RESID 150 (M): H 8.117 8.117 7.113 1.004 RESID 151 (G): C 173.990 173.990 173.889 0.101 RESID 151 (G): CA 45.410 45.410 44.391 1.019 RESID 152 (K): N 120.290 120.290 119.304 0.986 RESID 152 (K): HA 4.267 4.267 4.235 0.032 RESID 152 (K): C 176.328 176.328 176.829 -0.501 RESID 152 (K): CA 56.170 56.170 57.709 -1.538 RESID 152 (K): CB 33.060 33.060 32.782 0.278 RESID 152 (K): H 8.022 8.022 8.378 -0.356 RESID 153 (H): N 120.620 120.620 116.238 4.382 RESID 153 (H): HA 4.457 4.457 4.727 -0.270 RESID 153 (H): C 176.610 176.610 174.569 2.041 RESID 153 (H): CA 55.940 55.940 55.007 0.933 RESID 153 (H): CB 32.920 32.920 31.415 1.505 RESID 153 (H): H 8.339 8.339 7.416 0.923 RESID 154 (G): N 109.040 109.040 108.165 0.875 RESID 154 (G): C 174.030 174.030 175.120 -1.090 RESID 154 (G): CA 45.500 45.500 44.573 0.927 RESID 154 (G): H 8.131 8.131 8.494 -0.363 RESID 155 (G): C 174.370 174.370 175.315 -0.945 RESID 155 (G): CA 45.438 45.438 45.676 -0.238 RESID 156 (E): N 120.753 120.753 118.326 2.427 RESID 156 (E): HA 4.263 4.263 4.051 0.212 RESID 156 (E): C 176.850 176.850 176.717 0.133 RESID 156 (E): CA 57.000 57.000 57.543 -0.543 RESID 156 (E): CB 30.150 30.150 29.310 0.840 RESID 156 (E): H 8.435 8.435 8.638 -0.203 RESID 157 (E): N 121.287 121.287 118.463 2.824 RESID 157 (E): HA 4.195 4.195 4.145 0.050 RESID 157 (E): C 177.050 177.050 176.543 0.507 RESID 157 (E): CA 57.260 57.260 56.493 0.767 RESID 157 (E): CB 29.960 29.960 28.709 1.251 RESID 157 (E): H 8.612 8.612 8.224 0.388 RESID 158 (G): N 109.340 109.340 104.838 4.502 RESID 158 (G): C 174.230 174.230 175.472 -1.242 RESID 158 (G): CA 45.410 45.410 45.562 -0.152 RESID 158 (G): H 8.358 8.358 7.898 0.460 RESID 159 (M): N 119.686 119.686 120.229 -0.543 RESID 159 (M): HA 4.495 4.495 4.150 0.345 RESID 159 (M): C 176.290 176.290 177.787 -1.497 RESID 159 (M): CA 55.630 55.630 59.095 -3.465 RESID 159 (M): CB 32.930 32.930 32.180 0.750 RESID 159 (M): H 8.075 8.075 7.753 0.322 RESID 160 (I): N 121.601 121.601 111.718 9.883 RESID 160 (I): HA 4.056 4.056 4.205 -0.149 RESID 160 (I): C 175.770 175.770 176.228 -0.458 RESID 160 (I): CA 61.500 61.500 62.903 -1.403 RESID 160 (I): CB 38.760 38.760 38.507 0.253 RESID 160 (I): H 8.103 8.103 7.227 0.876 RESID 161 (D): N 123.441 123.441 118.139 5.302 RESID 161 (D): HA 4.601 4.601 4.711 -0.110 RESID 161 (D): C 176.330 176.330 176.130 0.200 RESID 161 (D): CA 54.270 54.270 54.755 -0.485 RESID 161 (D): CB 41.020 41.020 41.924 -0.904 RESID 161 (D): H 8.308 8.308 7.734 0.574 RESID 162 (F): N 120.739 120.739 119.302 1.437 RESID 162 (F): HA 4.477 4.477 4.527 -0.050 RESID 162 (F): C 176.250 176.250 176.250 0.000 RESID 162 (F): CA 58.840 58.840 60.446 -1.606 RESID 162 (F): CB 39.180 39.180 40.945 -1.765 RESID 162 (F): H 8.120 8.120 8.364 -0.244 RESID 163 (M): N 119.679 119.679 117.692 1.987 RESID 163 (M): HA 4.318 4.318 3.999 0.319 RESID 163 (M): C 176.360 176.360 177.983 -1.623 RESID 163 (M): CA 56.250 56.250 59.666 -3.416 RESID 163 (M): CB 32.050 32.050 32.422 -0.372 RESID 163 (M): H 8.238 8.238 8.242 -0.004 RESID 164 (N): N 118.520 118.520 118.346 0.174 RESID 164 (N): HA 4.600 4.600 4.418 0.182 RESID 164 (N): C 175.490 175.490 177.238 -1.748 RESID 164 (N): CA 53.950 53.950 56.465 -2.515 RESID 164 (N): CB 38.830 38.830 38.120 0.710 RESID 164 (N): H 8.106 8.106 8.396 -0.290 RESID 165 (E): N 120.721 120.721 119.391 1.330 RESID 165 (E): HA 4.171 4.171 4.043 0.128 RESID 165 (E): C 176.863 176.863 178.859 -1.996 RESID 165 (E): CA 57.540 57.540 59.174 -1.634 RESID 165 (E): CB 30.010 30.010 29.354 0.656 RESID 165 (E): H 8.363 8.363 8.400 -0.037 RESID 166 (R): N 120.810 120.810 119.439 1.371 RESID 166 (R): HA 4.216 4.216 4.039 0.177 RESID 166 (R): C 176.650 176.650 177.983 -1.333 RESID 166 (R): CA 56.920 56.920 57.948 -1.028 RESID 166 (R): CB 30.240 30.240 29.868 0.372 RESID 166 (R): H 8.204 8.204 7.752 0.452 RESID 167 (K): N 121.032 121.032 120.674 0.358 RESID 167 (K): HA 4.247 4.247 3.980 0.267 RESID 167 (K): C 176.970 176.970 178.281 -1.311 RESID 167 (K): CA 56.910 56.910 60.483 -3.574 RESID 167 (K): CB 32.710 32.710 32.059 0.650 RESID 167 (K): H 8.165 8.165 7.715 0.450 RESID 168 (L): N 121.735 121.735 119.105 2.630 RESID 168 (L): HA 4.242 4.242 4.058 0.184 RESID 168 (L): C 177.810 177.810 179.340 -1.530 RESID 168 (L): CA 56.230 56.230 58.282 -2.052 RESID 168 (L): CB 41.920 41.920 41.655 0.265 RESID 168 (L): H 8.134 8.134 7.769 0.365 RESID 169 (M): N 118.827 118.827 117.579 1.248 RESID 169 (M): HA 4.370 4.370 4.080 0.290 RESID 169 (M): C 176.250 176.250 178.913 -2.663 RESID 169 (M): CA 56.220 56.220 57.345 -1.125 RESID 169 (M): CB 32.680 32.680 31.267 1.413 RESID 169 (M): H 8.166 8.166 7.496 0.670 RESID 170 (D): N 120.092 120.092 120.869 -0.777 RESID 170 (D): HA 4.560 4.560 4.414 0.146 RESID 170 (D): C 176.460 176.460 179.123 -2.663 RESID 170 (D): CA 55.080 55.080 57.532 -2.452 RESID 170 (D): CB 40.960 40.960 40.958 0.002 RESID 170 (D): H 8.103 8.103 8.662 -0.559 RESID 171 (L): N 121.430 121.430 120.495 0.935 RESID 171 (L): HA 4.276 4.276 4.054 0.222 RESID 171 (L): C 177.690 177.690 179.035 -1.345 RESID 171 (L): CA 55.750 55.750 58.307 -2.557 RESID 171 (L): CB 42.300 42.300 42.535 -0.235 RESID 171 (L): H 7.978 7.978 8.333 -0.355 RESID 172 (V): N 119.177 119.177 115.221 3.956 RESID 172 (V): HA 3.951 3.951 3.685 0.266 RESID 172 (V): C 176.170 176.170 178.269 -2.099 RESID 172 (V): CA 63.200 63.200 66.408 -3.208 RESID 172 (V): CB 32.450 32.450 31.493 0.957 RESID 172 (V): H 7.961 7.961 7.921 0.040 RESID 173 (N): N 120.385 120.385 118.054 2.331 RESID 173 (N): HA 4.636 4.636 4.513 0.123 RESID 173 (N): C 175.410 175.410 176.544 -1.134 RESID 173 (N): CA 53.490 53.490 55.334 -1.843 RESID 173 (N): CB 38.900 38.900 38.915 -0.015 RESID 173 (N): H 8.314 8.314 8.704 -0.390 RESID 174 (S): N 115.710 115.710 116.017 -0.307 RESID 174 (S): HA 4.325 4.325 4.748 -0.423 RESID 174 (S): C 174.030 174.030 174.236 -0.206 RESID 174 (S): CA 58.800 58.800 56.180 2.620 RESID 174 (S): CB 63.730 63.730 62.260 1.470 RESID 174 (S): H 8.095 8.095 8.608 -0.513 RESID 175 (W): N 122.048 122.048 125.397 -3.349 RESID 175 (W): HA 4.790 4.790 4.758 0.032 RESID 175 (W): C 175.660 175.660 175.900 -0.240 RESID 175 (W): CA 57.240 57.240 58.364 -1.124 RESID 175 (W): CB 29.440 29.440 29.298 0.142 RESID 175 (W): H 7.990 7.990 7.879 0.111 RESID 176 (D): N 122.594 122.594 118.814 3.780 RESID 176 (D): HA 4.620 4.620 4.376 0.244 RESID 176 (D): C 175.110 175.110 175.440 -0.330 RESID 176 (D): CA 54.080 54.080 54.761 -0.681 RESID 176 (D): CB 40.600 40.600 41.041 -0.441 RESID 176 (D): H 8.115 8.115 7.993 0.122 RESID 177 (Y): N 117.300 117.300 119.048 -1.748 RESID 177 (Y): HA 4.815 4.815 4.507 0.308 RESID 177 (Y): C 174.950 174.950 174.482 0.468 RESID 177 (Y): CA 57.240 57.240 58.336 -1.096 RESID 177 (Y): CB 41.000 41.000 40.296 0.704 RESID 177 (Y): H 7.045 7.045 7.787 -0.742 RESID 178 (V): N 120.189 120.189 122.175 -1.986 RESID 178 (V): HA 4.660 4.660 4.303 0.357 RESID 178 (V): C 174.880 174.880 173.493 1.387 RESID 178 (V): CA 58.720 58.720 57.770 0.950 RESID 178 (V): CB 35.020 35.020 34.772 0.248 RESID 178 (V): H 9.283 9.283 8.123 1.160 RESID 179 (P): HA 5.216 5.216 4.475 0.741 RESID 179 (P): C 175.260 175.260 175.087 0.173 RESID 179 (P): CA 62.400 62.400 63.913 -1.513 RESID 179 (P): CB 31.300 31.300 32.024 -0.724 RESID 180 (S): N 121.727 121.727 117.012 4.715 RESID 180 (S): HA 5.673 5.673 4.901 0.772 RESID 180 (S): C 172.380 172.380 173.097 -0.717 RESID 180 (S): CA 57.200 57.200 56.696 0.504 RESID 180 (S): CB 67.500 67.500 66.443 1.057 RESID 180 (S): H 9.473 9.473 7.970 1.503 RESID 181 (Y): N 120.791 120.791 120.566 0.225 RESID 181 (Y): HA 5.823 5.823 5.167 0.656 RESID 181 (Y): C 170.720 170.720 175.213 -4.493 RESID 181 (Y): CA 55.720 55.720 55.515 0.205 RESID 181 (Y): CB 42.660 42.660 41.554 1.106 RESID 181 (Y): H 10.038 10.038 9.031 1.007 RESID 182 (E): N 123.435 123.435 121.423 2.012 RESID 182 (E): HA 3.771 3.771 5.009 -1.238 RESID 182 (E): C 176.220 176.220 176.251 -0.031 RESID 182 (E): CA 52.820 52.820 54.255 -1.435 RESID 182 (E): CB 31.480 31.480 32.528 -1.048 RESID 182 (E): H 7.688 7.688 9.245 -1.557 RESID 183 (N): N 125.467 125.467 125.434 0.033 RESID 183 (N): HA 5.245 5.245 4.822 0.423 RESID 183 (N): C 177.730 177.730 176.456 1.274 RESID 183 (N): CA 50.570 50.570 51.891 -1.321 RESID 183 (N): CB 39.530 39.530 39.699 -0.169 RESID 183 (N): H 8.344 8.344 8.085 0.259 RESID 184 (K): N 117.274 117.274 117.042 0.232 RESID 184 (K): HA 3.884 3.884 3.937 -0.053 RESID 184 (K): C 176.600 176.600 177.672 -1.072 RESID 184 (K): CA 58.990 58.990 58.958 0.032 RESID 184 (K): CB 32.080 32.080 31.802 0.278 RESID 184 (K): H 8.111 8.111 8.854 -0.743 RESID 185 (D): N 117.703 117.703 118.946 -1.243 RESID 185 (D): HA 4.665 4.665 4.451 0.214 RESID 185 (D): C 176.030 176.030 177.359 -1.329 RESID 185 (D): CA 54.650 54.650 54.550 0.100 RESID 185 (D): CB 41.540 41.540 41.307 0.233 RESID 185 (D): H 7.415 7.415 8.021 -0.606 RESID 186 (G): N 107.505 107.505 107.694 -0.189 RESID 186 (G): C 173.700 173.700 173.285 0.415 RESID 186 (G): CA 45.170 45.170 44.751 0.419 RESID 186 (G): H 8.061 8.061 8.846 -0.785 RESID 187 (N): N 118.100 118.100 117.692 0.408 RESID 187 (N): HA 4.937 4.937 4.609 0.328 RESID 187 (N): C 173.730 173.730 174.756 -1.026 RESID 187 (N): CA 52.180 52.180 52.110 0.070 RESID 187 (N): CB 40.390 40.390 40.283 0.107 RESID 187 (N): H 7.548 7.548 8.360 -0.812 RESID 188 (W): N 121.730 121.730 121.319 0.411 RESID 188 (W): HA 5.152 5.152 5.171 -0.019 RESID 188 (W): C 176.260 176.260 176.404 -0.144 RESID 188 (W): CA 56.840 56.840 56.637 0.203 RESID 188 (W): CB 29.820 29.820 30.841 -1.021 RESID 188 (W): H 8.536 8.536 8.215 0.321 RESID 189 (M): N 122.532 122.532 121.825 0.707 RESID 189 (M): HA 4.760 4.760 4.818 -0.058 RESID 189 (M): C 175.420 175.420 174.775 0.645 RESID 189 (M): CA 53.290 53.290 53.246 0.044 RESID 189 (M): CB 35.040 35.040 36.584 -1.544 RESID 189 (M): H 9.013 9.013 9.355 -0.342 RESID 190 (L): N 121.676 121.676 124.148 -2.472 RESID 190 (L): HA 4.631 4.631 4.365 0.266 RESID 190 (L): C 177.510 177.510 177.095 0.415 RESID 190 (L): CA 55.210 55.210 55.322 -0.112 RESID 190 (L): CB 41.670 41.670 41.932 -0.263 RESID 190 (L): H 8.566 8.566 8.810 -0.244 RESID 191 (V): N 121.066 121.066 124.888 -3.822 RESID 191 (V): HA 3.686 3.686 3.421 0.265 RESID 191 (V): C 176.318 176.318 177.022 -0.704 RESID 191 (V): CA 64.830 64.830 64.447 0.383 RESID 191 (V): CB 32.090 32.090 32.182 -0.092 RESID 191 (V): H 7.817 7.817 8.107 -0.290 RESID 192 (G): N 114.920 114.920 115.444 -0.524 RESID 192 (G): C 174.350 174.350 174.498 -0.148 RESID 192 (G): CA 43.470 43.470 45.437 -1.967 RESID 192 (G): H 8.748 8.748 8.593 0.155 RESID 193 (D): N 121.601 121.601 120.848 0.753 RESID 193 (D): HA 4.329 4.329 4.491 -0.162 RESID 193 (D): C 175.690 175.690 176.666 -0.976 RESID 193 (D): CA 56.310 56.310 56.109 0.201 RESID 193 (D): CB 40.610 40.610 41.515 -0.905 RESID 193 (D): H 8.367 8.367 8.230 0.137 RESID 194 (V): N 112.065 112.065 116.362 -4.297 RESID 194 (V): HA 5.003 5.003 4.583 0.420 RESID 194 (V): C 174.080 174.080 173.710 0.370 RESID 194 (V): CA 58.350 58.350 58.800 -0.450 RESID 194 (V): CB 32.930 32.930 31.017 1.913 RESID 194 (V): H 7.377 7.377 7.784 -0.407 RESID 195 (P): HA 4.711 4.711 4.527 0.184 RESID 195 (P): C 176.920 176.920 177.838 -0.918 RESID 195 (P): CA 63.660 63.660 63.179 0.481 RESID 195 (P): CB 33.210 33.210 32.505 0.705 RESID 196 (W): N 124.195 124.195 127.060 -2.865 RESID 196 (W): HA 4.199 4.199 4.551 -0.352 RESID 196 (W): C 172.670 172.670 175.766 -3.096 RESID 196 (W): CA 61.970 61.970 61.255 0.715 RESID 196 (W): CB 26.790 26.790 27.837 -1.047 RESID 196 (W): H 9.414 9.414 8.849 0.565 RESID 197 (P): HA 4.011 4.011 3.974 0.037 RESID 197 (P): C 179.220 179.220 178.661 0.559 RESID 197 (P): CA 66.040 66.040 66.329 -0.289 RESID 197 (P): CB 30.620 30.620 31.429 -0.809 RESID 198 (M): N 114.813 114.813 116.111 -1.298 RESID 198 (M): HA 4.240 4.240 4.141 0.099 RESID 198 (M): C 178.600 178.600 178.248 0.352 RESID 198 (M): CA 57.610 57.610 59.050 -1.440 RESID 198 (M): CB 32.580 32.580 32.516 0.064 RESID 198 (M): H 6.956 6.956 7.298 -0.342 RESID 199 (F): N 124.744 124.744 121.303 3.441 RESID 199 (F): HA 3.752 3.752 4.088 -0.336 RESID 199 (F): C 176.220 176.220 177.448 -1.228 RESID 199 (F): CA 60.440 60.440 61.642 -1.202 RESID 199 (F): CB 39.420 39.420 39.072 0.348 RESID 199 (F): H 7.852 7.852 8.468 -0.616 RESID 200 (V): N 117.581 117.581 117.530 0.051 RESID 200 (V): HA 2.725 2.725 2.964 -0.239 RESID 200 (V): C 176.940 176.940 176.484 0.456 RESID 200 (V): CA 66.010 66.010 64.858 1.152 RESID 200 (V): CB 31.020 31.020 31.106 -0.086 RESID 200 (V): H 7.538 7.538 7.957 -0.419 RESID 201 (D): N 114.814 114.814 117.370 -2.556 RESID 201 (D): HA 4.419 4.419 4.387 0.032 RESID 201 (D): C 177.150 177.150 177.281 -0.131 RESID 201 (D): CA 56.140 56.140 56.149 -0.009 RESID 201 (D): CB 42.100 42.100 41.368 0.732 RESID 201 (D): H 6.829 6.829 7.432 -0.603 RESID 202 (T): N 107.956 107.956 113.798 -5.842 RESID 202 (T): HA 4.409 4.409 4.093 0.316 RESID 202 (T): C 173.950 173.950 175.598 -1.648 RESID 202 (T): CA 61.910 61.910 63.947 -2.037 RESID 202 (T): CB 71.870 71.870 69.103 2.767 RESID 202 (T): H 7.317 7.317 7.891 -0.574 RESID 203 (C): N 122.140 122.140 122.534 -0.394 RESID 203 (C): HA 4.061 4.061 3.523 0.538 RESID 203 (C): C 174.570 174.570 174.112 0.458 RESID 203 (C): CA 60.400 60.400 61.335 -0.935 RESID 203 (C): CB 26.460 26.460 26.613 -0.153 RESID 203 (C): H 7.741 7.741 7.482 0.259 RESID 204 (K): N 127.007 127.007 125.695 1.312 RESID 204 (K): HA 4.529 4.529 4.552 -0.023 RESID 204 (K): C 174.500 174.500 176.209 -1.709 RESID 204 (K): CA 56.450 56.450 56.613 -0.163 RESID 204 (K): CB 34.080 34.080 35.328 -1.248 RESID 204 (K): H 9.397 9.397 7.770 1.627 RESID 205 (R): N 116.293 116.293 119.126 -2.833 RESID 205 (R): HA 4.742 4.742 4.671 0.071 RESID 205 (R): C 173.430 173.430 173.347 0.083 RESID 205 (R): CA 56.330 56.330 55.411 0.919 RESID 205 (R): CB 33.650 33.650 33.580 0.070 RESID 205 (R): H 7.618 7.618 7.692 -0.074 RESID 206 (L): N 121.938 121.938 126.633 -4.695 RESID 206 (L): HA 5.587 5.587 5.099 0.487 RESID 206 (L): C 175.560 175.560 174.203 1.357 RESID 206 (L): CA 54.590 54.590 54.296 0.294 RESID 206 (L): CB 48.280 48.280 45.688 2.592 RESID 206 (L): H 8.970 8.970 8.661 0.309 RESID 207 (R): N 123.937 123.937 123.218 0.719 RESID 207 (R): HA 5.171 5.171 5.227 -0.056 RESID 207 (R): C 174.620 174.620 174.304 0.316 RESID 207 (R): CA 54.770 54.770 54.474 0.296 RESID 207 (R): CB 35.230 35.230 33.718 1.512 RESID 207 (R): H 9.493 9.493 8.372 1.121 RESID 208 (L): N 128.458 128.458 122.202 6.256 RESID 208 (L): HA 4.717 4.717 4.660 0.057 RESID 208 (L): C 174.230 174.230 176.002 -1.772 RESID 208 (L): CA 54.370 54.370 54.271 0.099 RESID 208 (L): CB 41.210 41.210 43.139 -1.929 RESID 208 (L): H 9.097 9.097 8.031 1.066 RESID 209 (M): N 123.141 123.141 121.517 1.624 RESID 209 (M): HA 4.632 4.632 4.497 0.135 RESID 209 (M): C 175.320 175.320 175.802 -0.482 RESID 209 (M): CA 54.090 54.090 53.759 0.331 RESID 209 (M): CB 35.800 35.800 31.594 4.206 RESID 209 (M): H 8.396 8.396 8.509 -0.113 RESID 210 (K): N 123.892 123.892 122.817 1.075 RESID 210 (K): HA 3.922 3.922 4.405 -0.483 RESID 210 (K): C 177.680 177.680 176.658 1.022 RESID 210 (K): CA 56.710 56.710 54.974 1.736 RESID 210 (K): CB 32.750 32.750 35.725 -2.975 RESID 210 (K): H 9.029 9.029 8.317 0.712 RESID 211 (G): N 112.179 112.179 110.266 1.913 RESID 211 (G): C 174.650 174.650 175.004 -0.354 RESID 211 (G): CA 46.450 46.450 45.628 0.822 RESID 211 (G): H 8.277 8.277 8.281 -0.004 RESID 212 (S): N 114.048 114.048 116.520 -2.472 RESID 212 (S): HA 4.259 4.259 4.302 -0.043 RESID 212 (S): C 174.810 174.810 175.836 -1.026 RESID 212 (S): CA 58.990 58.990 59.830 -0.840 RESID 212 (S): CB 63.390 63.390 63.007 0.383 RESID 212 (S): H 8.160 8.160 7.981 0.179 RESID 213 (D): N 121.457 121.457 121.784 -0.327 RESID 213 (D): HA 4.593 4.593 4.347 0.246 RESID 213 (D): C 176.150 176.150 176.571 -0.421 RESID 213 (D): CA 54.750 54.750 56.348 -1.598 RESID 213 (D): CB 41.230 41.230 39.528 1.702 RESID 213 (D): H 7.979 7.979 7.792 0.187 RESID 214 (A): N 123.338 123.338 119.898 3.440 RESID 214 (A): HA 4.261 4.261 4.318 -0.057 RESID 214 (A): C 177.420 177.420 178.073 -0.653 RESID 214 (A): CA 52.630 52.630 53.785 -1.155 RESID 214 (A): CB 19.210 19.210 19.624 -0.414 RESID 214 (A): H 7.904 7.904 7.333 0.571 RESID 215 (I): N 118.593 118.593 117.594 0.999 RESID 215 (I): HA 4.057 4.057 4.187 -0.130 RESID 215 (I): C 176.550 176.550 177.896 -1.346 RESID 215 (I): CA 61.650 61.650 62.444 -0.794 RESID 215 (I): CB 38.510 38.510 38.363 0.147 RESID 215 (I): H 7.709 7.709 7.646 0.063 RESID 216 (G): N 112.445 112.445 107.760 4.685 RESID 216 (G): C 173.280 173.280 174.788 -1.508 RESID 216 (G): CA 45.330 45.330 46.553 -1.223 RESID 216 (G): H 8.297 8.297 8.262 0.035 N HA C CA CB H RESID 108 (E): 5.015 0.270 1.023 -0.662 1.444 0.077 RESID 109 (A): 7.810 0.031 1.627 0.304 -0.179 0.436 RESID 110 (A): 1.869 -0.057 2.400 0.442 -0.216 0.512 RESID 111 (A): 1.123 0.285 1.783 0.193 -2.518 1.109 RESID 112 (F): -1.729 0.021 3.118 0.833 -2.139 -0.601 RESID 113 (V): -3.282 -0.240 -0.411 -0.781 -0.093 0.548 RESID 114 (K): -3.124 0.167 -0.604 -0.119 0.735 0.475 RESID 115 (V): 1.123 0.072 -0.659 -1.095 0.188 0.540 RESID 116 (S): -1.642 -0.106 -0.682 -0.083 0.743 -0.140 RESID 117 (M): -1.319 -0.161 0.800 -0.813 -0.265 0.619 RESID 118 (D): 2.298 -0.338 -1.088 0.474 -1.323 0.305 RESID 119 (G): ----- ----- -0.413 0.260 ----- ----- RESID 120 (A): -3.965 0.087 1.905 -1.741 0.621 0.163 RESID 121 (P): ----- 0.094 ----- -0.815 2.270 ----- RESID 122 (Y): ----- 0.567 0.874 -1.827 -2.405 ----- RESID 123 (L): -2.224 0.400 ----- 0.026 0.720 1.233 RESID 124 (R): -2.961 ----- 1.085 -1.840 -0.849 0.500 RESID 125 (K): -3.392 0.029 -1.063 0.962 0.919 0.160 RESID 126 (I): 0.431 -0.017 -1.554 0.417 0.116 0.355 RESID 127 (D): 1.506 -0.467 0.992 -1.440 -1.206 -0.127 RESID 128 (L): -0.429 -0.242 0.093 0.642 0.659 0.174 RESID 129 (R): -5.832 0.175 0.333 -0.835 -0.120 0.107 RESID 130 (M): -2.301 0.063 -0.963 -1.047 -0.215 0.028 RESID 131 (Y): 1.855 0.166 -0.705 -0.344 3.366 0.305 RESID 132 (K): -6.365 -0.256 -1.453 -2.455 0.737 -0.273 RESID 133 (S): -3.249 -0.557 -0.527 0.859 1.658 -1.268 RESID 134 (Y): -5.016 0.590 1.584 2.203 0.858 0.285 RESID 135 (D): ----- 0.057 0.323 0.017 0.509 ----- RESID 136 (E): 0.400 0.065 1.675 0.665 1.862 -0.751 RESID 137 (L): -2.164 -0.417 -0.548 -0.260 0.094 -0.446 RESID 138 (S): -0.345 -0.024 0.900 0.684 ----- 0.194 RESID 139 (N): -1.834 -0.104 -0.079 0.162 0.408 0.114 RESID 140 (A): -0.123 0.272 1.605 0.343 0.425 -0.477 RESID 141 (L): -0.854 -0.041 -0.482 -0.064 0.549 0.055 RESID 142 (S): -0.980 -0.294 -0.874 -0.963 -0.294 -0.359 RESID 143 (N): -1.990 -0.184 -0.733 -0.015 0.333 -0.579 RESID 144 (M): -0.100 -0.217 -1.698 0.824 1.759 -0.520 RESID 145 (F): -0.965 0.140 ----- -0.798 1.288 -1.061 RESID 147 (S): ----- 0.026 -1.161 -0.363 0.050 ----- RESID 148 (F): -1.814 0.410 -0.169 -1.560 0.494 0.416 RESID 149 (T): 0.197 0.839 ----- -0.574 0.609 0.115 RESID 150 (M): -0.823 ----- 1.898 1.220 ----- 1.004 RESID 151 (G): ----- ----- 0.101 1.019 ----- ----- RESID 152 (K): 0.986 0.032 -0.501 -1.538 0.278 -0.356 RESID 153 (H): 4.382 -0.270 2.041 0.933 1.505 0.923 RESID 154 (G): 0.875 ----- -1.090 0.927 ----- -0.363 RESID 155 (G): ----- ----- -0.945 -0.238 ----- ----- RESID 156 (E): 2.427 0.212 0.133 -0.543 0.840 -0.203 RESID 157 (E): 2.824 0.050 0.507 0.767 1.251 0.388 RESID 158 (G): 4.502 ----- -1.242 -0.152 ----- 0.460 RESID 159 (M): -0.543 0.345 -1.497 -3.465 0.750 0.322 RESID 160 (I): 9.883 -0.149 -0.458 -1.403 0.253 0.876 RESID 161 (D): 5.302 -0.110 0.200 -0.485 -0.904 0.574 RESID 162 (F): 1.437 -0.050 0.000 -1.606 -1.765 -0.244 RESID 163 (M): 1.987 0.319 -1.623 -3.416 -0.372 -0.004 RESID 164 (N): 0.174 0.182 -1.748 -2.515 0.710 -0.290 RESID 165 (E): 1.330 0.128 -1.996 -1.634 0.656 -0.037 RESID 166 (R): 1.371 0.177 -1.333 -1.028 0.372 0.452 RESID 167 (K): 0.358 0.267 -1.311 -3.574 0.650 0.450 RESID 168 (L): 2.630 0.184 -1.530 -2.052 0.265 0.365 RESID 169 (M): 1.248 0.290 -2.663 -1.125 1.413 0.670 RESID 170 (D): -0.777 0.146 -2.663 -2.452 0.002 -0.559 RESID 171 (L): 0.935 0.222 -1.345 -2.557 -0.235 -0.355 RESID 172 (V): 3.956 0.266 -2.099 -3.208 0.957 0.040 RESID 173 (N): 2.331 0.123 -1.134 -1.843 -0.015 -0.390 RESID 174 (S): -0.307 -0.423 -0.206 2.620 1.470 -0.513 RESID 175 (W): -3.349 0.032 -0.240 -1.124 0.142 0.111 RESID 176 (D): 3.780 0.244 -0.330 -0.681 -0.441 0.122 RESID 177 (Y): -1.748 0.308 0.468 -1.096 0.704 -0.742 RESID 178 (V): -1.986 0.357 1.387 0.950 0.248 1.160 RESID 179 (P): ----- 0.741 0.173 -1.513 -0.724 ----- RESID 180 (S): 4.715 0.772 -0.717 0.504 1.057 1.503 RESID 181 (Y): 0.225 0.656 -4.493 0.205 1.106 1.007 RESID 182 (E): 2.012 -1.238 -0.031 -1.435 -1.048 -1.557 RESID 183 (N): 0.033 0.423 1.274 -1.321 -0.169 0.259 RESID 184 (K): 0.232 -0.053 -1.072 0.032 0.278 -0.743 RESID 185 (D): -1.243 0.214 -1.329 0.100 0.233 -0.606 RESID 186 (G): -0.189 ----- 0.415 0.419 ----- -0.785 RESID 187 (N): 0.408 0.328 -1.026 0.070 0.107 -0.812 RESID 188 (W): 0.411 -0.019 -0.144 0.203 -1.021 0.321 RESID 189 (M): 0.707 -0.058 0.645 0.044 -1.544 -0.342 RESID 190 (L): -2.472 0.266 0.415 -0.112 -0.263 -0.244 RESID 191 (V): -3.822 0.265 -0.704 0.383 -0.092 -0.290 RESID 192 (G): -0.524 ----- -0.148 -1.967 ----- 0.155 RESID 193 (D): 0.753 -0.162 -0.976 0.201 -0.905 0.137 RESID 194 (V): -4.297 0.420 0.370 -0.450 1.913 -0.407 RESID 195 (P): ----- 0.184 -0.918 0.481 0.705 ----- RESID 196 (W): -2.865 -0.352 -3.096 0.715 -1.047 0.565 RESID 197 (P): ----- 0.037 0.559 -0.289 -0.809 ----- RESID 198 (M): -1.298 0.099 0.352 -1.440 0.064 -0.342 RESID 199 (F): 3.441 -0.336 -1.228 -1.202 0.348 -0.616 RESID 200 (V): 0.051 -0.239 0.456 1.152 -0.086 -0.419 RESID 201 (D): -2.556 0.032 -0.131 -0.009 0.732 -0.603 RESID 202 (T): -5.842 0.316 -1.648 -2.037 2.767 -0.574 RESID 203 (C): -0.394 0.538 0.458 -0.935 -0.153 0.259 RESID 204 (K): 1.312 -0.023 -1.709 -0.163 -1.248 1.627 RESID 205 (R): -2.833 0.071 0.083 0.919 0.070 -0.074 RESID 206 (L): -4.695 0.487 1.357 0.294 2.592 0.309 RESID 207 (R): 0.719 -0.056 0.316 0.296 1.512 1.121 RESID 208 (L): 6.256 0.057 -1.772 0.099 -1.929 1.066 RESID 209 (M): 1.624 0.135 -0.482 0.331 4.206 -0.113 RESID 210 (K): 1.075 -0.483 1.022 1.736 -2.975 0.712 RESID 211 (G): 1.913 ----- -0.354 0.822 ----- -0.004 RESID 212 (S): -2.472 -0.043 -1.026 -0.840 0.383 0.179 RESID 213 (D): -0.327 0.246 -0.421 -1.598 1.702 0.187 RESID 214 (A): 3.440 -0.057 -0.653 -1.155 -0.414 0.571 RESID 215 (I): 0.999 -0.130 -1.346 -0.794 0.147 0.063 RESID 216 (G): 4.685 ----- -1.508 -1.223 ----- 0.035 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 98 Average Difference: -0.082 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 111 Average Difference: -0.088 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.269 ppm Count: 105 Average Difference: 0.295 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 109 Average Difference: 0.451 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 98 Average Difference: -0.265 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 98 Average Difference: -0.078 +/- 0.589 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 107 (P): HA 4.394 4.394 4.102 0.292 RESID 107 (P): C 177.240 177.240 177.770 -0.530 RESID 107 (P): CA 63.440 63.440 63.719 -0.280 RESID 107 (P): CB 32.080 32.080 32.203 -0.123 RESID 108 (E): N 120.900 120.900 115.232 5.668 RESID 108 (E): HA 4.224 4.224 3.966 0.258 RESID 108 (E): C 176.160 176.160 175.423 0.737 RESID 108 (E): CA 56.640 56.640 57.114 -0.474 RESID 108 (E): CB 29.820 29.820 28.374 1.446 RESID 108 (E): H 8.619 8.619 8.842 -0.223 RESID 109 (A): N 124.933 124.933 116.860 8.073 RESID 109 (A): HA 4.235 4.235 4.242 -0.007 RESID 109 (A): C 177.000 177.000 175.457 1.543 RESID 109 (A): CA 52.330 52.330 52.046 0.284 RESID 109 (A): CB 19.410 19.410 19.858 -0.448 RESID 109 (A): H 8.177 8.177 7.840 0.337 RESID 110 (A): N 122.832 122.832 121.146 1.686 RESID 110 (A): HA 4.143 4.143 4.508 -0.365 RESID 110 (A): C 176.930 176.930 175.093 1.837 RESID 110 (A): CA 52.450 52.450 52.124 0.326 RESID 110 (A): CB 19.860 19.860 20.330 -0.470 RESID 110 (A): H 8.022 8.022 7.732 0.290 RESID 111 (A): N 126.532 126.532 126.134 0.398 RESID 111 (A): HA 4.499 4.499 4.640 -0.141 RESID 111 (A): C 176.030 176.030 175.244 0.786 RESID 111 (A): CA 51.310 51.310 51.649 -0.339 RESID 111 (A): CB 19.380 19.380 22.229 -2.849 RESID 111 (A): H 8.447 8.447 8.054 0.393 RESID 112 (F): N 117.718 117.718 121.044 -3.326 RESID 112 (F): HA 5.243 5.243 5.312 -0.069 RESID 112 (F): C 177.190 177.190 173.539 3.651 RESID 112 (F): CA 57.880 57.880 57.422 0.458 RESID 112 (F): CB 40.400 40.400 42.474 -2.074 RESID 112 (F): H 7.892 7.892 8.803 -0.911 RESID 113 (V): N 118.379 118.379 124.809 -6.430 RESID 113 (V): HA 4.572 4.572 4.787 -0.215 RESID 113 (V): C 174.840 174.840 175.023 -0.183 RESID 113 (V): CA 60.090 60.090 60.004 0.086 RESID 113 (V): CB 35.480 35.480 35.093 0.387 RESID 113 (V): H 9.181 9.181 8.387 0.794 RESID 114 (K): N 122.749 122.749 126.337 -3.588 RESID 114 (K): HA 4.932 4.932 4.525 0.407 RESID 114 (K): C 175.590 175.590 175.104 0.486 RESID 114 (K): CA 56.230 56.230 55.686 0.544 RESID 114 (K): CB 34.390 34.390 33.810 0.580 RESID 114 (K): H 8.579 8.579 8.119 0.460 RESID 115 (V): N 121.189 121.189 121.801 -0.612 RESID 115 (V): HA 5.091 5.091 5.188 -0.097 RESID 115 (V): C 174.010 174.010 174.011 -0.001 RESID 115 (V): CA 60.360 60.360 60.565 -0.205 RESID 115 (V): CB 34.430 34.430 34.771 -0.341 RESID 115 (V): H 9.029 9.029 7.965 1.064 RESID 116 (S): N 120.227 120.227 123.859 -3.632 RESID 116 (S): HA 5.058 5.058 5.348 -0.290 RESID 116 (S): C 171.710 171.710 172.616 -0.906 RESID 116 (S): CA 56.050 56.050 55.696 0.354 RESID 116 (S): CB 66.730 66.730 65.412 1.318 RESID 116 (S): H 8.278 8.278 8.121 0.157 RESID 117 (M): N 122.634 122.634 125.687 -3.053 RESID 117 (M): HA 4.620 4.620 4.644 -0.024 RESID 117 (M): C 174.980 174.980 174.486 0.494 RESID 117 (M): CA 53.960 53.960 54.777 -0.817 RESID 117 (M): CB 35.600 35.600 35.492 0.108 RESID 117 (M): H 9.327 9.327 8.751 0.576 RESID 118 (D): N 128.529 128.529 127.293 1.236 RESID 118 (D): HA 4.260 4.260 4.515 -0.255 RESID 118 (D): C 176.280 176.280 177.183 -0.903 RESID 118 (D): CA 56.300 56.300 55.585 0.715 RESID 118 (D): CB 40.030 40.030 41.897 -1.867 RESID 118 (D): H 8.371 8.371 7.894 0.477 RESID 119 (G): C 173.272 173.272 173.772 -0.500 RESID 119 (G): CA 45.300 45.300 45.101 0.199 RESID 120 (A): N 123.553 123.553 126.828 -3.275 RESID 120 (A): HA 4.665 4.665 4.538 0.127 RESID 120 (A): C 177.420 177.420 175.374 2.046 RESID 120 (A): CA 49.070 49.070 50.715 -1.645 RESID 120 (A): CB 19.880 19.880 18.737 1.143 RESID 120 (A): H 8.100 8.100 7.848 0.252 RESID 121 (P): HA 4.580 4.580 4.494 0.086 RESID 121 (P): CA 62.530 62.530 63.397 -0.867 RESID 121 (P): CB 34.650 34.650 32.363 2.287 RESID 122 (Y): HA 4.782 4.782 4.482 0.300 RESID 122 (Y): C 174.700 174.700 173.729 0.971 RESID 122 (Y): CA 56.140 56.140 58.318 -2.178 RESID 122 (Y): CB 39.520 39.520 41.611 -2.091 RESID 123 (L): N 123.240 123.240 126.278 -3.038 RESID 123 (L): HA 5.075 5.075 4.900 0.175 RESID 123 (L): CA 54.530 54.530 54.512 0.018 RESID 123 (L): CB 44.650 44.650 44.441 0.209 RESID 123 (L): H 8.654 8.654 7.667 0.987 RESID 124 (R): N 120.697 120.697 124.139 -3.442 RESID 124 (R): C 174.580 174.580 173.832 0.748 RESID 124 (R): CA 53.480 53.480 55.457 -1.977 RESID 124 (R): CB 33.770 33.770 34.154 -0.384 RESID 124 (R): H 8.628 8.628 8.040 0.588 RESID 125 (K): N 120.083 120.083 125.777 -5.694 RESID 125 (K): HA 5.386 5.386 4.929 0.457 RESID 125 (K): C 175.079 175.079 176.145 -1.066 RESID 125 (K): CA 55.480 55.480 55.529 -0.049 RESID 125 (K): CB 35.570 35.570 33.350 2.220 RESID 125 (K): H 8.444 8.444 8.309 0.135 RESID 126 (I): N 119.701 119.701 116.447 3.254 RESID 126 (I): HA 4.762 4.762 4.603 0.159 RESID 126 (I): C 172.190 172.190 173.239 -1.049 RESID 126 (I): CA 59.740 59.740 58.959 0.781 RESID 126 (I): CB 42.850 42.850 42.404 0.446 RESID 126 (I): H 9.072 9.072 8.141 0.931 RESID 127 (D): N 124.216 124.216 121.356 2.860 RESID 127 (D): HA 4.691 4.691 5.173 -0.482 RESID 127 (D): C 177.490 177.490 176.296 1.194 RESID 127 (D): CA 51.650 51.650 52.991 -1.341 RESID 127 (D): CB 40.650 40.650 42.290 -1.640 RESID 127 (D): H 8.536 8.536 8.742 -0.206 RESID 128 (L): N 123.495 123.495 123.745 -0.250 RESID 128 (L): HA 4.251 4.251 4.482 -0.231 RESID 128 (L): C 178.320 178.320 177.971 0.349 RESID 128 (L): CA 57.640 57.640 56.430 1.210 RESID 128 (L): CB 42.650 42.650 42.277 0.373 RESID 128 (L): H 8.824 8.824 8.803 0.021 RESID 129 (R): N 113.196 113.196 117.326 -4.130 RESID 129 (R): HA 4.244 4.244 4.048 0.196 RESID 129 (R): C 177.870 177.870 177.534 0.336 RESID 129 (R): CA 57.520 57.520 58.374 -0.854 RESID 129 (R): CB 29.070 29.070 29.512 -0.442 RESID 129 (R): H 8.187 8.187 8.280 -0.093 RESID 130 (M): N 115.476 115.476 116.783 -1.307 RESID 130 (M): HA 4.076 4.076 3.996 0.080 RESID 130 (M): C 174.890 174.890 176.141 -1.251 RESID 130 (M): CA 55.880 55.880 57.235 -1.355 RESID 130 (M): CB 31.830 31.830 31.941 -0.111 RESID 130 (M): H 7.441 7.441 7.344 0.097 RESID 131 (Y): N 118.377 118.377 116.996 1.381 RESID 131 (Y): HA 4.818 4.818 4.721 0.097 RESID 131 (Y): C 174.610 174.610 175.332 -0.722 RESID 131 (Y): CA 56.410 56.410 56.647 -0.237 RESID 131 (Y): CB 41.180 41.180 38.001 3.179 RESID 131 (Y): H 7.458 7.458 7.055 0.403 RESID 132 (K): N 115.547 115.547 122.260 -6.713 RESID 132 (K): HA 4.331 4.331 4.648 -0.317 RESID 132 (K): C 174.910 174.910 176.536 -1.626 RESID 132 (K): CA 54.940 54.940 57.189 -2.249 RESID 132 (K): CB 33.960 33.960 33.330 0.630 RESID 132 (K): H 8.515 8.515 8.862 -0.347 RESID 133 (S): N 109.450 109.450 112.696 -3.246 RESID 133 (S): HA 3.386 3.386 3.928 -0.542 RESID 133 (S): C 173.020 173.020 173.613 -0.593 RESID 133 (S): CA 55.890 55.890 54.527 1.363 RESID 133 (S): CB 65.880 65.880 64.121 1.759 RESID 133 (S): H 6.309 6.309 7.641 -1.332 RESID 134 (Y): N 118.207 118.207 123.123 -4.916 RESID 134 (Y): HA 4.124 4.124 3.640 0.484 RESID 134 (Y): C 178.240 178.240 176.514 1.726 RESID 134 (Y): CA 62.280 62.280 59.660 2.620 RESID 134 (Y): CB 37.580 37.580 37.112 0.468 RESID 134 (Y): H 8.096 8.096 7.632 0.464 RESID 135 (D): HA 4.375 4.375 4.368 0.007 RESID 135 (D): C 178.480 178.480 178.051 0.429 RESID 135 (D): CA 57.490 57.490 57.677 -0.187 RESID 135 (D): CB 40.200 40.200 39.736 0.464 RESID 136 (E): N 119.614 119.614 120.216 -0.602 RESID 136 (E): HA 3.995 3.995 4.016 -0.021 RESID 136 (E): C 179.910 179.910 178.633 1.277 RESID 136 (E): CA 59.450 59.450 58.637 0.813 RESID 136 (E): CB 30.680 30.680 28.956 1.724 RESID 136 (E): H 7.486 7.486 8.309 -0.823 RESID 137 (L): N 120.713 120.713 122.880 -2.167 RESID 137 (L): HA 3.458 3.458 3.799 -0.341 RESID 137 (L): C 177.670 177.670 178.338 -0.668 RESID 137 (L): CA 57.720 57.720 58.228 -0.508 RESID 137 (L): CB 41.520 41.520 41.436 0.084 RESID 137 (L): H 7.701 7.701 8.184 -0.483 RESID 138 (S): N 114.723 114.723 115.275 -0.552 RESID 138 (S): HA 4.017 4.017 4.054 -0.037 RESID 138 (S): C 177.685 177.685 176.859 0.826 RESID 138 (S): CA 62.550 62.550 62.304 0.246 RESID 138 (S): H 8.792 8.792 8.496 0.296 RESID 139 (N): N 119.177 119.177 120.120 -0.943 RESID 139 (N): HA 4.378 4.378 4.479 -0.101 RESID 139 (N): C 177.141 177.141 177.282 -0.141 RESID 139 (N): CA 56.490 56.490 56.397 0.093 RESID 139 (N): CB 38.750 38.750 38.508 0.242 RESID 139 (N): H 7.670 7.670 7.875 -0.205 RESID 140 (A): N 122.872 122.872 123.087 -0.215 RESID 140 (A): HA 4.183 4.183 3.975 0.208 RESID 140 (A): C 181.080 181.080 179.833 1.247 RESID 140 (A): CA 55.290 55.290 55.017 0.273 RESID 140 (A): CB 18.420 18.420 17.889 0.531 RESID 140 (A): H 7.728 7.728 8.366 -0.638 RESID 141 (L): N 118.281 118.281 119.095 -0.814 RESID 141 (L): HA 4.135 4.135 4.064 0.071 RESID 141 (L): C 178.750 178.750 179.114 -0.364 RESID 141 (L): CA 57.920 57.920 58.126 -0.206 RESID 141 (L): CB 41.670 41.670 41.238 0.432 RESID 141 (L): H 8.666 8.666 8.505 0.161 RESID 142 (S): N 113.847 113.847 115.262 -1.415 RESID 142 (S): HA 3.812 3.812 4.148 -0.336 RESID 142 (S): C 176.751 176.751 177.055 -0.304 RESID 142 (S): CA 61.100 61.100 62.184 -1.084 RESID 142 (S): CB 62.470 62.470 62.894 -0.424 RESID 142 (S): H 8.056 8.056 8.525 -0.469 RESID 143 (N): N 118.644 118.644 120.694 -2.050 RESID 143 (N): HA 4.575 4.575 4.708 -0.133 RESID 143 (N): C 177.294 177.294 178.293 -0.999 RESID 143 (N): CA 55.410 55.410 56.080 -0.670 RESID 143 (N): CB 39.080 39.080 38.830 0.250 RESID 143 (N): H 7.667 7.667 8.279 -0.612 RESID 144 (M): N 118.846 118.846 119.004 -0.158 RESID 144 (M): HA 4.104 4.104 4.226 -0.122 RESID 144 (M): C 176.950 176.950 178.690 -1.740 RESID 144 (M): CA 58.520 58.520 59.386 -0.866 RESID 144 (M): CB 34.110 34.110 33.092 1.018 RESID 144 (M): H 7.990 7.990 8.553 -0.563 RESID 145 (F): N 117.300 117.300 118.617 -1.317 RESID 145 (F): HA 4.626 4.626 4.550 0.076 RESID 145 (F): CA 59.540 59.540 60.282 -0.742 RESID 145 (F): CB 39.550 39.550 38.769 0.781 RESID 145 (F): H 7.940 7.940 8.957 -1.017 RESID 147 (S): HA 4.307 4.307 4.148 0.159 RESID 147 (S): C 175.150 175.150 175.335 -0.185 RESID 147 (S): CA 60.140 60.140 61.136 -0.996 RESID 147 (S): CB 62.920 62.920 63.048 -0.128 RESID 148 (F): N 120.870 120.870 119.269 1.601 RESID 148 (F): HA 4.614 4.614 4.165 0.449 RESID 148 (F): C 176.465 176.465 176.965 -0.500 RESID 148 (F): CA 58.970 58.970 60.543 -1.573 RESID 148 (F): CB 39.460 39.460 39.218 0.242 RESID 148 (F): H 7.904 7.904 7.490 0.414 RESID 149 (T): N 112.117 112.117 112.662 -0.545 RESID 149 (T): HA 4.567 4.567 3.794 0.773 RESID 149 (T): CA 62.610 62.610 63.756 -1.146 RESID 149 (T): CB 69.690 69.690 69.461 0.229 RESID 149 (T): H 7.948 7.948 7.390 0.558 RESID 150 (M): N 120.760 120.760 122.292 -1.532 RESID 150 (M): C 176.360 176.360 174.336 2.024 RESID 150 (M): CA 56.440 56.440 55.122 1.318 RESID 150 (M): H 8.117 8.117 7.395 0.722 RESID 151 (G): C 173.990 173.990 173.337 0.653 RESID 151 (G): CA 45.410 45.410 44.843 0.568 RESID 152 (K): N 120.290 120.290 119.106 1.184 RESID 152 (K): HA 4.267 4.267 4.013 0.254 RESID 152 (K): C 176.328 176.328 176.189 0.139 RESID 152 (K): CA 56.170 56.170 57.482 -1.312 RESID 152 (K): CB 33.060 33.060 32.601 0.459 RESID 152 (K): H 8.022 8.022 8.356 -0.334 RESID 153 (H): N 120.620 120.620 115.819 4.801 RESID 153 (H): HA 4.457 4.457 4.600 -0.143 RESID 153 (H): C 176.610 176.610 175.524 1.086 RESID 153 (H): CA 55.940 55.940 55.302 0.638 RESID 153 (H): CB 32.920 32.920 32.255 0.665 RESID 153 (H): H 8.339 8.339 7.650 0.689 RESID 154 (G): N 109.040 109.040 110.168 -1.128 RESID 154 (G): C 174.030 174.030 174.143 -0.113 RESID 154 (G): CA 45.500 45.500 45.498 0.002 RESID 154 (G): H 8.131 8.131 8.630 -0.499 RESID 155 (G): C 174.370 174.370 175.298 -0.928 RESID 155 (G): CA 45.438 45.438 44.910 0.528 RESID 156 (E): N 120.753 120.753 119.623 1.130 RESID 156 (E): HA 4.263 4.263 3.931 0.332 RESID 156 (E): C 176.850 176.850 176.915 -0.065 RESID 156 (E): CA 57.000 57.000 58.136 -1.136 RESID 156 (E): CB 30.150 30.150 28.815 1.335 RESID 156 (E): H 8.435 8.435 8.781 -0.346 RESID 157 (E): N 121.287 121.287 118.956 2.331 RESID 157 (E): HA 4.195 4.195 4.058 0.137 RESID 157 (E): C 177.050 177.050 177.104 -0.054 RESID 157 (E): CA 57.260 57.260 56.905 0.355 RESID 157 (E): CB 29.960 29.960 29.278 0.682 RESID 157 (E): H 8.612 8.612 8.193 0.419 RESID 158 (G): N 109.340 109.340 104.220 5.120 RESID 158 (G): C 174.230 174.230 175.027 -0.797 RESID 158 (G): CA 45.410 45.410 45.023 0.388 RESID 158 (G): H 8.358 8.358 7.845 0.513 RESID 159 (M): N 119.686 119.686 120.379 -0.693 RESID 159 (M): HA 4.495 4.495 4.302 0.193 RESID 159 (M): C 176.290 176.290 177.367 -1.077 RESID 159 (M): CA 55.630 55.630 58.433 -2.803 RESID 159 (M): CB 32.930 32.930 32.310 0.620 RESID 159 (M): H 8.075 8.075 7.806 0.269 RESID 160 (I): N 121.601 121.601 115.615 5.986 RESID 160 (I): HA 4.056 4.056 3.976 0.080 RESID 160 (I): C 175.770 175.770 175.940 -0.170 RESID 160 (I): CA 61.500 61.500 62.045 -0.545 RESID 160 (I): CB 38.760 38.760 38.649 0.111 RESID 160 (I): H 8.103 8.103 7.474 0.629 RESID 161 (D): N 123.441 123.441 117.722 5.719 RESID 161 (D): HA 4.601 4.601 4.740 -0.139 RESID 161 (D): C 176.330 176.330 176.117 0.213 RESID 161 (D): CA 54.270 54.270 55.087 -0.817 RESID 161 (D): CB 41.020 41.020 42.688 -1.669 RESID 161 (D): H 8.308 8.308 7.881 0.427 RESID 162 (F): N 120.739 120.739 120.188 0.551 RESID 162 (F): HA 4.477 4.477 4.543 -0.066 RESID 162 (F): C 176.250 176.250 176.220 0.030 RESID 162 (F): CA 58.840 58.840 60.440 -1.600 RESID 162 (F): CB 39.180 39.180 40.395 -1.215 RESID 162 (F): H 8.120 8.120 8.546 -0.426 RESID 163 (M): N 119.679 119.679 116.776 2.903 RESID 163 (M): HA 4.318 4.318 4.125 0.193 RESID 163 (M): C 176.360 176.360 177.764 -1.404 RESID 163 (M): CA 56.250 56.250 58.111 -1.861 RESID 163 (M): CB 32.050 32.050 32.376 -0.326 RESID 163 (M): H 8.238 8.238 8.532 -0.294 RESID 164 (N): N 118.520 118.520 119.155 -0.635 RESID 164 (N): HA 4.600 4.600 4.431 0.169 RESID 164 (N): C 175.490 175.490 177.077 -1.587 RESID 164 (N): CA 53.950 53.950 56.602 -2.652 RESID 164 (N): CB 38.830 38.830 37.996 0.834 RESID 164 (N): H 8.106 8.106 8.139 -0.033 RESID 165 (E): N 120.721 120.721 117.380 3.341 RESID 165 (E): HA 4.171 4.171 4.025 0.146 RESID 165 (E): C 176.863 176.863 178.423 -1.560 RESID 165 (E): CA 57.540 57.540 59.164 -1.624 RESID 165 (E): CB 30.010 30.010 29.273 0.738 RESID 165 (E): H 8.363 8.363 8.761 -0.398 RESID 166 (R): N 120.810 120.810 117.906 2.904 RESID 166 (R): HA 4.216 4.216 4.336 -0.120 RESID 166 (R): C 176.650 176.650 177.967 -1.317 RESID 166 (R): CA 56.920 56.920 56.490 0.430 RESID 166 (R): CB 30.240 30.240 30.014 0.226 RESID 166 (R): H 8.204 8.204 7.545 0.659 RESID 167 (K): N 121.032 121.032 122.793 -1.761 RESID 167 (K): HA 4.247 4.247 4.020 0.227 RESID 167 (K): C 176.970 176.970 178.416 -1.446 RESID 167 (K): CA 56.910 56.910 60.256 -3.346 RESID 167 (K): CB 32.710 32.710 32.103 0.607 RESID 167 (K): H 8.165 8.165 7.996 0.169 RESID 168 (L): N 121.735 121.735 118.386 3.349 RESID 168 (L): HA 4.242 4.242 4.039 0.203 RESID 168 (L): C 177.810 177.810 179.138 -1.328 RESID 168 (L): CA 56.230 56.230 57.776 -1.546 RESID 168 (L): CB 41.920 41.920 42.010 -0.090 RESID 168 (L): H 8.134 8.134 7.506 0.628 RESID 169 (M): N 118.827 118.827 117.299 1.528 RESID 169 (M): HA 4.370 4.370 4.036 0.334 RESID 169 (M): C 176.250 176.250 178.564 -2.314 RESID 169 (M): CA 56.220 56.220 59.069 -2.849 RESID 169 (M): CB 32.680 32.680 32.134 0.546 RESID 169 (M): H 8.166 8.166 7.821 0.345 RESID 170 (D): N 120.092 120.092 120.866 -0.774 RESID 170 (D): HA 4.560 4.560 4.432 0.128 RESID 170 (D): C 176.460 176.460 178.706 -2.246 RESID 170 (D): CA 55.080 55.080 57.439 -2.359 RESID 170 (D): CB 40.960 40.960 40.854 0.106 RESID 170 (D): H 8.103 8.103 8.353 -0.250 RESID 171 (L): N 121.430 121.430 120.614 0.816 RESID 171 (L): HA 4.276 4.276 4.073 0.203 RESID 171 (L): C 177.690 177.690 179.076 -1.386 RESID 171 (L): CA 55.750 55.750 58.247 -2.497 RESID 171 (L): CB 42.300 42.300 42.484 -0.184 RESID 171 (L): H 7.978 7.978 7.792 0.186 RESID 172 (V): N 119.177 119.177 115.731 3.446 RESID 172 (V): HA 3.951 3.951 3.780 0.171 RESID 172 (V): C 176.170 176.170 178.275 -2.105 RESID 172 (V): CA 63.200 63.200 65.825 -2.625 RESID 172 (V): CB 32.450 32.450 31.215 1.235 RESID 172 (V): H 7.961 7.961 8.081 -0.120 RESID 173 (N): N 120.385 120.385 117.900 2.485 RESID 173 (N): HA 4.636 4.636 4.528 0.108 RESID 173 (N): C 175.410 175.410 177.084 -1.674 RESID 173 (N): CA 53.490 53.490 55.606 -2.116 RESID 173 (N): CB 38.900 38.900 38.847 0.053 RESID 173 (N): H 8.314 8.314 8.581 -0.267 RESID 174 (S): N 115.710 115.710 116.210 -0.500 RESID 174 (S): HA 4.325 4.325 4.765 -0.440 RESID 174 (S): C 174.030 174.030 174.073 -0.043 RESID 174 (S): CA 58.800 58.800 55.707 3.093 RESID 174 (S): CB 63.730 63.730 61.554 2.176 RESID 174 (S): H 8.095 8.095 8.648 -0.553 RESID 175 (W): N 122.048 122.048 125.382 -3.334 RESID 175 (W): HA 4.790 4.790 4.763 0.027 RESID 175 (W): C 175.660 175.660 176.081 -0.421 RESID 175 (W): CA 57.240 57.240 58.645 -1.405 RESID 175 (W): CB 29.440 29.440 29.233 0.207 RESID 175 (W): H 7.990 7.990 7.769 0.221 RESID 176 (D): N 122.594 122.594 118.876 3.718 RESID 176 (D): HA 4.620 4.620 4.370 0.250 RESID 176 (D): C 175.110 175.110 175.582 -0.472 RESID 176 (D): CA 54.080 54.080 54.935 -0.855 RESID 176 (D): CB 40.600 40.600 41.086 -0.485 RESID 176 (D): H 8.115 8.115 7.975 0.140 RESID 177 (Y): N 117.300 117.300 119.144 -1.844 RESID 177 (Y): HA 4.815 4.815 4.366 0.449 RESID 177 (Y): C 174.950 174.950 174.588 0.362 RESID 177 (Y): CA 57.240 57.240 58.958 -1.718 RESID 177 (Y): CB 41.000 41.000 39.544 1.456 RESID 177 (Y): H 7.045 7.045 7.744 -0.699 RESID 178 (V): N 120.189 120.189 117.647 2.542 RESID 178 (V): HA 4.660 4.660 4.283 0.377 RESID 178 (V): C 174.880 174.880 173.589 1.291 RESID 178 (V): CA 58.720 58.720 57.394 1.326 RESID 178 (V): CB 35.020 35.020 33.495 1.525 RESID 178 (V): H 9.283 9.283 7.909 1.374 RESID 179 (P): HA 5.216 5.216 4.415 0.801 RESID 179 (P): C 175.260 175.260 175.533 -0.273 RESID 179 (P): CA 62.400 62.400 63.794 -1.394 RESID 179 (P): CB 31.300 31.300 31.776 -0.476 RESID 180 (S): N 121.727 121.727 116.138 5.589 RESID 180 (S): HA 5.673 5.673 4.747 0.926 RESID 180 (S): C 172.380 172.380 172.981 -0.601 RESID 180 (S): CA 57.200 57.200 57.031 0.169 RESID 180 (S): CB 67.500 67.500 66.517 0.983 RESID 180 (S): H 9.473 9.473 8.234 1.239 RESID 181 (Y): N 120.791 120.791 120.155 0.636 RESID 181 (Y): HA 5.823 5.823 5.285 0.538 RESID 181 (Y): C 170.720 170.720 174.884 -4.164 RESID 181 (Y): CA 55.720 55.720 55.751 -0.031 RESID 181 (Y): CB 42.660 42.660 41.833 0.827 RESID 181 (Y): H 10.038 10.038 8.901 1.137 RESID 182 (E): N 123.435 123.435 120.210 3.225 RESID 182 (E): HA 3.771 3.771 5.129 -1.358 RESID 182 (E): C 176.220 176.220 176.092 0.128 RESID 182 (E): CA 52.820 52.820 53.750 -0.930 RESID 182 (E): CB 31.480 31.480 33.163 -1.683 RESID 182 (E): H 7.688 7.688 9.055 -1.367 RESID 183 (N): N 125.467 125.467 123.450 2.017 RESID 183 (N): HA 5.245 5.245 4.882 0.363 RESID 183 (N): C 177.730 177.730 176.622 1.108 RESID 183 (N): CA 50.570 50.570 52.401 -1.831 RESID 183 (N): CB 39.530 39.530 40.323 -0.793 RESID 183 (N): H 8.344 8.344 7.999 0.345 RESID 184 (K): N 117.274 117.274 116.387 0.887 RESID 184 (K): HA 3.884 3.884 3.985 -0.101 RESID 184 (K): C 176.600 176.600 177.197 -0.597 RESID 184 (K): CA 58.990 58.990 58.643 0.347 RESID 184 (K): CB 32.080 32.080 31.982 0.099 RESID 184 (K): H 8.111 8.111 9.041 -0.930 RESID 185 (D): N 117.703 117.703 121.323 -3.620 RESID 185 (D): HA 4.665 4.665 4.461 0.204 RESID 185 (D): C 176.030 176.030 176.690 -0.660 RESID 185 (D): CA 54.650 54.650 55.479 -0.829 RESID 185 (D): CB 41.540 41.540 41.579 -0.039 RESID 185 (D): H 7.415 7.415 8.660 -1.245 RESID 186 (G): N 107.505 107.505 105.069 2.436 RESID 186 (G): C 173.700 173.700 173.092 0.608 RESID 186 (G): CA 45.170 45.170 45.072 0.098 RESID 186 (G): H 8.061 8.061 8.352 -0.291 RESID 187 (N): N 118.100 118.100 115.706 2.394 RESID 187 (N): HA 4.937 4.937 4.555 0.382 RESID 187 (N): C 173.730 173.730 174.367 -0.637 RESID 187 (N): CA 52.180 52.180 51.332 0.848 RESID 187 (N): CB 40.390 40.390 39.482 0.908 RESID 187 (N): H 7.548 7.548 7.863 -0.315 RESID 188 (W): N 121.730 121.730 120.905 0.825 RESID 188 (W): HA 5.152 5.152 5.054 0.098 RESID 188 (W): C 176.260 176.260 176.408 -0.148 RESID 188 (W): CA 56.840 56.840 56.580 0.260 RESID 188 (W): CB 29.820 29.820 31.045 -1.225 RESID 188 (W): H 8.536 8.536 8.187 0.349 RESID 189 (M): N 122.532 122.532 122.723 -0.191 RESID 189 (M): HA 4.760 4.760 4.846 -0.086 RESID 189 (M): C 175.420 175.420 174.913 0.507 RESID 189 (M): CA 53.290 53.290 53.520 -0.230 RESID 189 (M): CB 35.040 35.040 36.246 -1.206 RESID 189 (M): H 9.013 9.013 9.296 -0.283 RESID 190 (L): N 121.676 121.676 124.623 -2.947 RESID 190 (L): HA 4.631 4.631 4.419 0.212 RESID 190 (L): C 177.510 177.510 176.995 0.515 RESID 190 (L): CA 55.210 55.210 55.003 0.207 RESID 190 (L): CB 41.670 41.670 42.032 -0.362 RESID 190 (L): H 8.566 8.566 8.640 -0.074 RESID 191 (V): N 121.066 121.066 124.081 -3.015 RESID 191 (V): HA 3.686 3.686 3.561 0.125 RESID 191 (V): C 176.318 176.318 176.996 -0.678 RESID 191 (V): CA 64.830 64.830 64.361 0.469 RESID 191 (V): CB 32.090 32.090 31.935 0.155 RESID 191 (V): H 7.817 7.817 7.719 0.098 RESID 192 (G): N 114.920 114.920 116.703 -1.783 RESID 192 (G): C 174.350 174.350 174.468 -0.118 RESID 192 (G): CA 43.470 43.470 45.480 -2.010 RESID 192 (G): H 8.748 8.748 8.861 -0.113 RESID 193 (D): N 121.601 121.601 121.015 0.586 RESID 193 (D): HA 4.329 4.329 4.646 -0.317 RESID 193 (D): C 175.690 175.690 176.538 -0.848 RESID 193 (D): CA 56.310 56.310 54.841 1.469 RESID 193 (D): CB 40.610 40.610 41.550 -0.940 RESID 193 (D): H 8.367 8.367 8.442 -0.075 RESID 194 (V): N 112.065 112.065 118.952 -6.887 RESID 194 (V): HA 5.003 5.003 4.511 0.492 RESID 194 (V): C 174.080 174.080 173.493 0.587 RESID 194 (V): CA 58.350 58.350 58.400 -0.050 RESID 194 (V): CB 32.930 32.930 34.301 -1.371 RESID 194 (V): H 7.377 7.377 7.602 -0.225 RESID 195 (P): HA 4.711 4.711 4.588 0.123 RESID 195 (P): C 176.920 176.920 177.335 -0.415 RESID 195 (P): CA 63.660 63.660 62.962 0.698 RESID 195 (P): CB 33.210 33.210 32.544 0.666 RESID 196 (W): N 124.195 124.195 126.605 -2.410 RESID 196 (W): HA 4.199 4.199 4.643 -0.444 RESID 196 (W): C 172.670 172.670 175.864 -3.194 RESID 196 (W): CA 61.970 61.970 62.077 -0.107 RESID 196 (W): CB 26.790 26.790 27.820 -1.030 RESID 196 (W): H 9.414 9.414 9.179 0.235 RESID 197 (P): HA 4.011 4.011 3.963 0.048 RESID 197 (P): C 179.220 179.220 178.586 0.634 RESID 197 (P): CA 66.040 66.040 66.173 -0.133 RESID 197 (P): CB 30.620 30.620 31.424 -0.804 RESID 198 (M): N 114.813 114.813 116.222 -1.409 RESID 198 (M): HA 4.240 4.240 4.147 0.093 RESID 198 (M): C 178.600 178.600 178.252 0.348 RESID 198 (M): CA 57.610 57.610 59.114 -1.504 RESID 198 (M): CB 32.580 32.580 32.485 0.095 RESID 198 (M): H 6.956 6.956 7.372 -0.416 RESID 199 (F): N 124.744 124.744 121.558 3.186 RESID 199 (F): HA 3.752 3.752 4.096 -0.344 RESID 199 (F): C 176.220 176.220 177.464 -1.244 RESID 199 (F): CA 60.440 60.440 61.907 -1.467 RESID 199 (F): CB 39.420 39.420 39.094 0.326 RESID 199 (F): H 7.852 7.852 8.672 -0.820 RESID 200 (V): N 117.581 117.581 117.005 0.576 RESID 200 (V): HA 2.725 2.725 3.150 -0.425 RESID 200 (V): C 176.940 176.940 176.362 0.578 RESID 200 (V): CA 66.010 66.010 64.455 1.555 RESID 200 (V): CB 31.020 31.020 31.166 -0.146 RESID 200 (V): H 7.538 7.538 7.867 -0.329 RESID 201 (D): N 114.814 114.814 117.830 -3.016 RESID 201 (D): HA 4.419 4.419 4.472 -0.053 RESID 201 (D): C 177.150 177.150 177.298 -0.148 RESID 201 (D): CA 56.140 56.140 56.117 0.023 RESID 201 (D): CB 42.100 42.100 41.560 0.540 RESID 201 (D): H 6.829 6.829 7.350 -0.521 RESID 202 (T): N 107.956 107.956 113.868 -5.912 RESID 202 (T): HA 4.409 4.409 4.128 0.281 RESID 202 (T): C 173.950 173.950 175.252 -1.302 RESID 202 (T): CA 61.910 61.910 62.559 -0.649 RESID 202 (T): CB 71.870 71.870 68.923 2.947 RESID 202 (T): H 7.317 7.317 8.230 -0.913 RESID 203 (C): N 122.140 122.140 122.650 -0.510 RESID 203 (C): HA 4.061 4.061 3.604 0.457 RESID 203 (C): C 174.570 174.570 174.157 0.413 RESID 203 (C): CA 60.400 60.400 60.765 -0.365 RESID 203 (C): CB 26.460 26.460 26.415 0.045 RESID 203 (C): H 7.741 7.741 7.653 0.088 RESID 204 (K): N 127.007 127.007 124.332 2.675 RESID 204 (K): HA 4.529 4.529 4.441 0.088 RESID 204 (K): C 174.500 174.500 175.948 -1.448 RESID 204 (K): CA 56.450 56.450 56.601 -0.151 RESID 204 (K): CB 34.080 34.080 34.711 -0.631 RESID 204 (K): H 9.397 9.397 7.821 1.576 RESID 205 (R): N 116.293 116.293 119.669 -3.376 RESID 205 (R): HA 4.742 4.742 4.631 0.111 RESID 205 (R): C 173.430 173.430 173.601 -0.171 RESID 205 (R): CA 56.330 56.330 55.323 1.007 RESID 205 (R): CB 33.650 33.650 33.155 0.495 RESID 205 (R): H 7.618 7.618 7.568 0.050 RESID 206 (L): N 121.938 121.938 126.800 -4.862 RESID 206 (L): HA 5.587 5.587 5.120 0.467 RESID 206 (L): C 175.560 175.560 174.234 1.326 RESID 206 (L): CA 54.590 54.590 54.395 0.195 RESID 206 (L): CB 48.280 48.280 46.031 2.249 RESID 206 (L): H 8.970 8.970 8.784 0.186 RESID 207 (R): N 123.937 123.937 122.992 0.945 RESID 207 (R): HA 5.171 5.171 5.096 0.075 RESID 207 (R): C 174.620 174.620 173.803 0.817 RESID 207 (R): CA 54.770 54.770 54.633 0.137 RESID 207 (R): CB 35.230 35.230 33.886 1.344 RESID 207 (R): H 9.493 9.493 8.756 0.737 RESID 208 (L): N 128.458 128.458 122.951 5.507 RESID 208 (L): HA 4.717 4.717 4.697 0.020 RESID 208 (L): C 174.230 174.230 175.656 -1.426 RESID 208 (L): CA 54.370 54.370 53.642 0.729 RESID 208 (L): CB 41.210 41.210 43.715 -2.505 RESID 208 (L): H 9.097 9.097 7.993 1.104 RESID 209 (M): N 123.141 123.141 122.887 0.254 RESID 209 (M): HA 4.632 4.632 4.493 0.139 RESID 209 (M): C 175.320 175.320 175.464 -0.144 RESID 209 (M): CA 54.090 54.090 55.499 -1.409 RESID 209 (M): CB 35.800 35.800 32.511 3.289 RESID 209 (M): H 8.396 8.396 8.462 -0.066 RESID 210 (K): N 123.892 123.892 123.311 0.581 RESID 210 (K): HA 3.922 3.922 4.423 -0.501 RESID 210 (K): C 177.680 177.680 176.770 0.910 RESID 210 (K): CA 56.710 56.710 54.984 1.726 RESID 210 (K): CB 32.750 32.750 35.447 -2.697 RESID 210 (K): H 9.029 9.029 8.311 0.718 RESID 211 (G): N 112.179 112.179 111.762 0.417 RESID 211 (G): C 174.650 174.650 175.158 -0.508 RESID 211 (G): CA 46.450 46.450 46.289 0.161 RESID 211 (G): H 8.277 8.277 8.180 0.097 RESID 212 (S): N 114.048 114.048 116.822 -2.774 RESID 212 (S): HA 4.259 4.259 4.210 0.049 RESID 212 (S): C 174.810 174.810 176.242 -1.432 RESID 212 (S): CA 58.990 58.990 60.218 -1.228 RESID 212 (S): CB 63.390 63.390 63.017 0.373 RESID 212 (S): H 8.160 8.160 8.117 0.043 RESID 213 (D): N 121.457 121.457 121.558 -0.101 RESID 213 (D): HA 4.593 4.593 4.309 0.284 RESID 213 (D): C 176.150 176.150 176.676 -0.526 RESID 213 (D): CA 54.750 54.750 56.357 -1.607 RESID 213 (D): CB 41.230 41.230 39.505 1.724 RESID 213 (D): H 7.979 7.979 7.868 0.111 RESID 214 (A): N 123.338 123.338 119.900 3.438 RESID 214 (A): HA 4.261 4.261 4.322 -0.061 RESID 214 (A): C 177.420 177.420 177.903 -0.483 RESID 214 (A): CA 52.630 52.630 53.267 -0.637 RESID 214 (A): CB 19.210 19.210 19.611 -0.401 RESID 214 (A): H 7.904 7.904 7.466 0.438 RESID 215 (I): N 118.593 118.593 117.499 1.094 RESID 215 (I): HA 4.057 4.057 4.159 -0.102 RESID 215 (I): C 176.550 176.550 177.687 -1.137 RESID 215 (I): CA 61.650 61.650 62.411 -0.761 RESID 215 (I): CB 38.510 38.510 38.673 -0.163 RESID 215 (I): H 7.709 7.709 7.300 0.409 RESID 216 (G): N 112.445 112.445 107.584 4.861 RESID 216 (G): C 173.280 173.280 174.787 -1.507 RESID 216 (G): CA 45.330 45.330 46.560 -1.230 RESID 216 (G): H 8.297 8.297 8.248 0.049 N HA C CA CB H RESID 108 (E): 5.668 0.258 0.737 -0.474 1.446 -0.223 RESID 109 (A): 8.073 -0.007 1.543 0.284 -0.448 0.337 RESID 110 (A): 1.686 -0.365 1.837 0.326 -0.470 0.290 RESID 111 (A): 0.398 -0.141 0.786 -0.339 -2.849 0.393 RESID 112 (F): -3.326 -0.069 3.651 0.458 -2.074 -0.911 RESID 113 (V): -6.430 -0.215 -0.183 0.086 0.387 0.794 RESID 114 (K): -3.588 0.407 0.486 0.544 0.580 0.460 RESID 115 (V): -0.612 -0.097 -0.001 -0.205 -0.341 1.064 RESID 116 (S): -3.632 -0.290 -0.906 0.354 1.318 0.157 RESID 117 (M): -3.053 -0.024 0.494 -0.817 0.108 0.576 RESID 118 (D): 1.236 -0.255 -0.903 0.715 -1.867 0.477 RESID 119 (G): ----- ----- -0.500 0.199 ----- ----- RESID 120 (A): -3.275 0.127 2.046 -1.645 1.143 0.252 RESID 121 (P): ----- 0.086 ----- -0.867 2.287 ----- RESID 122 (Y): ----- 0.300 0.971 -2.178 -2.091 ----- RESID 123 (L): -3.038 0.175 ----- 0.018 0.209 0.987 RESID 124 (R): -3.442 ----- 0.748 -1.977 -0.384 0.588 RESID 125 (K): -5.694 0.457 -1.066 -0.049 2.220 0.135 RESID 126 (I): 3.254 0.159 -1.049 0.781 0.446 0.931 RESID 127 (D): 2.860 -0.482 1.194 -1.341 -1.640 -0.206 RESID 128 (L): -0.250 -0.231 0.349 1.210 0.373 0.021 RESID 129 (R): -4.130 0.196 0.336 -0.854 -0.442 -0.093 RESID 130 (M): -1.307 0.080 -1.251 -1.355 -0.111 0.097 RESID 131 (Y): 1.381 0.097 -0.722 -0.237 3.179 0.403 RESID 132 (K): -6.713 -0.317 -1.626 -2.249 0.630 -0.347 RESID 133 (S): -3.246 -0.542 -0.593 1.363 1.759 -1.332 RESID 134 (Y): -4.916 0.484 1.726 2.620 0.468 0.464 RESID 135 (D): ----- 0.007 0.429 -0.187 0.464 ----- RESID 136 (E): -0.602 -0.021 1.277 0.813 1.724 -0.823 RESID 137 (L): -2.167 -0.341 -0.668 -0.508 0.084 -0.483 RESID 138 (S): -0.552 -0.037 0.826 0.246 ----- 0.296 RESID 139 (N): -0.943 -0.101 -0.141 0.093 0.242 -0.205 RESID 140 (A): -0.215 0.208 1.247 0.273 0.531 -0.638 RESID 141 (L): -0.814 0.071 -0.364 -0.206 0.432 0.161 RESID 142 (S): -1.415 -0.336 -0.304 -1.084 -0.424 -0.469 RESID 143 (N): -2.050 -0.133 -0.999 -0.670 0.250 -0.612 RESID 144 (M): -0.158 -0.122 -1.740 -0.866 1.018 -0.563 RESID 145 (F): -1.317 0.076 ----- -0.742 0.781 -1.017 RESID 147 (S): ----- 0.159 -0.185 -0.996 -0.128 ----- RESID 148 (F): 1.601 0.449 -0.500 -1.573 0.242 0.414 RESID 149 (T): -0.545 0.773 ----- -1.146 0.229 0.558 RESID 150 (M): -1.532 ----- 2.024 1.318 ----- 0.722 RESID 151 (G): ----- ----- 0.653 0.568 ----- ----- RESID 152 (K): 1.184 0.254 0.139 -1.312 0.459 -0.334 RESID 153 (H): 4.801 -0.143 1.086 0.638 0.665 0.689 RESID 154 (G): -1.128 ----- -0.113 0.002 ----- -0.499 RESID 155 (G): ----- ----- -0.928 0.528 ----- ----- RESID 156 (E): 1.130 0.332 -0.065 -1.136 1.335 -0.346 RESID 157 (E): 2.331 0.137 -0.054 0.355 0.682 0.419 RESID 158 (G): 5.120 ----- -0.797 0.388 ----- 0.513 RESID 159 (M): -0.693 0.193 -1.077 -2.803 0.620 0.269 RESID 160 (I): 5.986 0.080 -0.170 -0.545 0.111 0.629 RESID 161 (D): 5.719 -0.139 0.213 -0.817 -1.669 0.427 RESID 162 (F): 0.551 -0.066 0.030 -1.600 -1.215 -0.426 RESID 163 (M): 2.903 0.193 -1.404 -1.861 -0.326 -0.294 RESID 164 (N): -0.635 0.169 -1.587 -2.652 0.834 -0.033 RESID 165 (E): 3.341 0.146 -1.560 -1.624 0.738 -0.398 RESID 166 (R): 2.904 -0.120 -1.317 0.430 0.226 0.659 RESID 167 (K): -1.761 0.227 -1.446 -3.346 0.607 0.169 RESID 168 (L): 3.349 0.203 -1.328 -1.546 -0.090 0.628 RESID 169 (M): 1.528 0.334 -2.314 -2.849 0.546 0.345 RESID 170 (D): -0.774 0.128 -2.246 -2.359 0.106 -0.250 RESID 171 (L): 0.816 0.203 -1.386 -2.497 -0.184 0.186 RESID 172 (V): 3.446 0.171 -2.105 -2.625 1.235 -0.120 RESID 173 (N): 2.485 0.108 -1.674 -2.116 0.053 -0.267 RESID 174 (S): -0.500 -0.440 -0.043 3.093 2.176 -0.553 RESID 175 (W): -3.334 0.027 -0.421 -1.405 0.207 0.221 RESID 176 (D): 3.718 0.250 -0.472 -0.855 -0.485 0.140 RESID 177 (Y): -1.844 0.449 0.362 -1.718 1.456 -0.699 RESID 178 (V): 2.542 0.377 1.291 1.326 1.525 1.374 RESID 179 (P): ----- 0.801 -0.273 -1.394 -0.476 ----- RESID 180 (S): 5.589 0.926 -0.601 0.169 0.983 1.239 RESID 181 (Y): 0.636 0.538 -4.164 -0.031 0.827 1.137 RESID 182 (E): 3.225 -1.358 0.128 -0.930 -1.683 -1.367 RESID 183 (N): 2.017 0.363 1.108 -1.831 -0.793 0.345 RESID 184 (K): 0.887 -0.101 -0.597 0.347 0.099 -0.930 RESID 185 (D): -3.620 0.204 -0.660 -0.829 -0.039 -1.245 RESID 186 (G): 2.436 ----- 0.608 0.098 ----- -0.291 RESID 187 (N): 2.394 0.382 -0.637 0.848 0.908 -0.315 RESID 188 (W): 0.825 0.098 -0.148 0.260 -1.225 0.349 RESID 189 (M): -0.191 -0.086 0.507 -0.230 -1.206 -0.283 RESID 190 (L): -2.947 0.212 0.515 0.207 -0.362 -0.074 RESID 191 (V): -3.015 0.125 -0.678 0.469 0.155 0.098 RESID 192 (G): -1.783 ----- -0.118 -2.010 ----- -0.113 RESID 193 (D): 0.586 -0.317 -0.848 1.469 -0.940 -0.075 RESID 194 (V): -6.887 0.492 0.587 -0.050 -1.371 -0.225 RESID 195 (P): ----- 0.123 -0.415 0.698 0.666 ----- RESID 196 (W): -2.410 -0.444 -3.194 -0.107 -1.030 0.235 RESID 197 (P): ----- 0.048 0.634 -0.133 -0.804 ----- RESID 198 (M): -1.409 0.093 0.348 -1.504 0.095 -0.416 RESID 199 (F): 3.186 -0.344 -1.244 -1.467 0.326 -0.820 RESID 200 (V): 0.576 -0.425 0.578 1.555 -0.146 -0.329 RESID 201 (D): -3.016 -0.053 -0.148 0.023 0.540 -0.521 RESID 202 (T): -5.912 0.281 -1.302 -0.649 2.947 -0.913 RESID 203 (C): -0.510 0.457 0.413 -0.365 0.045 0.088 RESID 204 (K): 2.675 0.088 -1.448 -0.151 -0.631 1.576 RESID 205 (R): -3.376 0.111 -0.171 1.007 0.495 0.050 RESID 206 (L): -4.862 0.467 1.326 0.195 2.249 0.186 RESID 207 (R): 0.945 0.075 0.817 0.137 1.344 0.737 RESID 208 (L): 5.507 0.020 -1.426 0.729 -2.505 1.104 RESID 209 (M): 0.254 0.139 -0.144 -1.409 3.289 -0.066 RESID 210 (K): 0.581 -0.501 0.910 1.726 -2.697 0.718 RESID 211 (G): 0.417 ----- -0.508 0.161 ----- 0.097 RESID 212 (S): -2.774 0.049 -1.432 -1.228 0.373 0.043 RESID 213 (D): -0.101 0.284 -0.526 -1.607 1.724 0.111 RESID 214 (A): 3.438 -0.061 -0.483 -0.637 -0.401 0.438 RESID 215 (I): 1.094 -0.102 -1.137 -0.761 -0.163 0.409 RESID 216 (G): 4.861 ----- -1.507 -1.230 ----- 0.049 DATA CS_STAT_INFO N RMS: 3.102 ppm Count: 98 Average Difference: 0.003 +/- 3.118 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 111 Average Difference: -0.071 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.169 ppm Count: 105 Average Difference: 0.244 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 109 Average Difference: 0.440 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 98 Average Difference: -0.198 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 98 Average Difference: -0.063 +/- 0.591 ppm