For BMRB entry 25602: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.488 -0.356 RESID 216 (Q): C 175.884 175.884 178.158 -2.274 RESID 216 (Q): CA 55.654 55.654 58.719 -3.065 RESID 216 (Q): CB 26.543 26.543 27.926 -1.383 RESID 216 (Q): H 7.722 7.722 8.828 -1.106 RESID 217 (I): N 120.618 120.618 119.384 1.234 RESID 217 (I): C 174.288 174.288 177.774 -3.486 RESID 217 (I): CA 62.109 62.109 64.971 -2.861 RESID 217 (I): CB 34.606 34.606 37.226 -2.620 RESID 217 (I): H 8.234 8.234 8.056 0.178 RESID 218 (G): N 106.818 106.818 107.959 -1.141 RESID 218 (G): C 174.294 174.294 176.074 -1.780 RESID 218 (G): CA 44.102 44.102 47.044 -2.942 RESID 218 (G): H 8.290 8.290 8.433 -0.143 RESID 219 (K): N 124.168 124.168 122.897 1.271 RESID 219 (K): C 175.103 175.103 178.892 -3.789 RESID 219 (K): CA 56.597 56.597 59.462 -2.865 RESID 219 (K): CB 30.212 30.212 32.286 -2.074 RESID 219 (K): H 7.673 7.673 7.899 -0.226 RESID 220 (L): N 118.471 118.471 120.119 -1.648 RESID 220 (L): C 176.105 176.105 178.481 -2.376 RESID 220 (L): CA 54.509 54.509 58.494 -3.985 RESID 220 (L): CB 38.992 38.992 41.648 -2.656 RESID 220 (L): H 7.737 7.737 8.302 -0.565 RESID 221 (R): N 117.401 117.401 119.388 -1.987 RESID 221 (R): C 176.196 176.196 178.295 -2.099 RESID 221 (R): CA 57.792 57.792 59.995 -2.204 RESID 221 (R): CB 26.422 26.422 30.160 -3.738 RESID 221 (R): H 8.749 8.749 8.160 0.589 RESID 222 (S): N 116.621 116.621 115.605 1.016 RESID 222 (S): C 174.082 174.082 176.770 -2.688 RESID 222 (S): CA 58.582 58.582 61.676 -3.094 RESID 222 (S): CB 59.867 59.867 62.989 -3.122 RESID 222 (S): H 8.074 8.074 8.297 -0.223 RESID 223 (E): N 124.129 124.129 121.325 2.804 RESID 223 (E): C 176.329 176.329 179.177 -2.848 RESID 223 (E): CA 56.112 56.112 59.274 -3.162 RESID 223 (E): CB 24.713 24.713 29.494 -4.781 RESID 223 (E): H 7.933 7.933 8.163 -0.230 RESID 224 (L): N 121.246 121.246 119.773 1.473 RESID 224 (L): C 176.161 176.161 179.155 -2.994 RESID 224 (L): CA 54.763 54.763 58.310 -3.547 RESID 224 (L): CB 38.424 38.424 41.599 -3.175 RESID 224 (L): H 8.896 8.896 8.351 0.545 RESID 225 (E): N 119.105 119.105 119.955 -0.850 RESID 225 (E): C 176.838 176.838 179.530 -2.692 RESID 225 (E): CA 56.181 56.181 59.372 -3.191 RESID 225 (E): CB 25.904 25.904 29.643 -3.739 RESID 225 (E): H 7.945 7.945 8.331 -0.386 RESID 226 (M): N 119.662 119.662 118.927 0.735 RESID 226 (M): C 176.072 176.072 178.648 -2.576 RESID 226 (M): CA 55.788 55.788 59.644 -3.856 RESID 226 (M): CB 30.023 30.023 32.631 -2.608 RESID 226 (M): H 7.536 7.536 8.074 -0.538 RESID 227 (V): N 119.981 119.981 119.864 0.117 RESID 227 (V): C 175.285 175.285 177.871 -2.586 RESID 227 (V): CA 62.618 62.618 66.886 -4.268 RESID 227 (V): CB 28.816 28.816 31.441 -2.625 RESID 227 (V): H 7.900 7.900 8.346 -0.446 RESID 228 (S): N 115.349 115.349 115.097 0.252 RESID 228 (S): C 174.318 174.318 177.038 -2.720 RESID 228 (S): CA 59.142 59.142 61.389 -2.247 RESID 228 (S): H 8.856 8.856 8.286 0.570 RESID 229 (G): N 111.327 111.327 110.559 0.768 RESID 229 (G): C 172.592 172.592 175.975 -3.383 RESID 229 (G): CA 44.426 44.426 47.160 -2.734 RESID 229 (G): H 8.597 8.597 8.439 0.158 RESID 230 (N): N 122.800 122.800 121.112 1.688 RESID 230 (N): C 174.260 174.260 178.074 -3.814 RESID 230 (N): CA 52.423 52.423 55.728 -3.305 RESID 230 (N): CB 35.372 35.372 38.204 -2.832 RESID 230 (N): H 7.687 7.687 8.168 -0.481 RESID 231 (V): N 119.849 119.849 121.103 -1.254 RESID 231 (V): C 174.278 174.278 177.410 -3.132 RESID 231 (V): CA 63.781 63.781 66.852 -3.071 RESID 231 (V): CB 28.381 28.381 31.611 -3.230 RESID 231 (V): H 8.249 8.249 8.540 -0.291 RESID 232 (R): N 120.982 120.982 120.849 0.133 RESID 232 (R): C 175.510 175.510 178.788 -3.278 RESID 232 (R): CA 56.964 56.964 59.643 -2.679 RESID 232 (R): CB 26.517 26.517 30.093 -3.576 RESID 232 (R): H 8.298 8.298 8.033 0.265 RESID 233 (V): N 118.982 118.982 119.636 -0.654 RESID 233 (V): C 174.662 174.662 178.423 -3.761 RESID 233 (V): CA 64.349 64.349 66.393 -2.044 RESID 233 (V): CB 28.358 28.358 31.733 -3.375 RESID 233 (V): H 7.689 7.689 8.234 -0.545 RESID 234 (M): N 118.900 118.900 118.345 0.555 RESID 234 (M): C 174.108 174.108 178.962 -4.854 RESID 234 (M): CA 57.603 57.603 59.437 -1.834 RESID 234 (M): CB 30.073 30.073 32.677 -2.604 RESID 234 (M): H 8.504 8.504 8.093 0.411 RESID 235 (S): N 111.867 111.867 114.764 -2.897 RESID 235 (S): C 174.226 174.226 176.935 -2.709 RESID 235 (S): CA 58.325 58.325 61.305 -2.980 RESID 235 (S): CB 60.022 60.022 62.953 -2.931 RESID 235 (S): H 8.875 8.875 8.575 0.300 RESID 236 (E): N 120.993 120.993 122.705 -1.712 RESID 236 (E): C 176.365 176.365 178.956 -2.591 RESID 236 (E): CA 56.471 56.471 58.977 -2.506 RESID 236 (E): CB 26.050 26.050 29.477 -3.428 RESID 236 (E): H 8.325 8.325 8.117 0.208 RESID 237 (M): N 118.424 118.424 119.340 -0.916 RESID 237 (M): C 173.979 173.979 178.621 -4.642 RESID 237 (M): CA 57.773 57.773 59.873 -2.100 RESID 237 (M): CB 30.488 30.488 32.840 -2.352 RESID 237 (M): H 8.497 8.497 8.314 0.183 RESID 238 (L): N 115.493 115.493 118.197 -2.704 RESID 238 (L): C 175.229 175.229 178.826 -3.597 RESID 238 (L): CA 53.967 53.967 56.841 -2.874 RESID 238 (L): CB 38.498 38.498 41.597 -3.099 RESID 238 (L): H 8.065 8.065 8.009 0.056 RESID 239 (T): N 115.280 115.280 113.936 1.344 RESID 239 (T): C 172.074 172.074 176.096 -4.022 RESID 239 (T): CA 62.017 62.017 65.437 -3.420 RESID 239 (T): CB 66.183 66.183 68.390 -2.207 RESID 239 (T): H 7.786 7.786 7.520 0.266 RESID 240 (E): N 119.535 119.535 119.954 -0.419 RESID 240 (E): C 174.572 174.572 176.919 -2.347 RESID 240 (E): CA 54.950 54.950 58.635 -3.685 RESID 240 (E): CB 28.573 28.573 30.416 -1.843 RESID 240 (E): H 7.950 7.950 7.878 0.072 RESID 241 (L): N 118.830 118.830 119.576 -0.746 RESID 241 (L): C 173.195 173.195 175.949 -2.754 RESID 241 (L): CA 51.771 51.771 53.461 -1.690 RESID 241 (L): CB 39.853 39.853 44.524 -4.671 RESID 241 (L): H 8.200 8.200 7.946 0.254 RESID 242 (V): N 125.438 125.438 123.737 1.701 RESID 242 (V): C 174.010 174.010 175.377 -1.367 RESID 242 (V): CA 56.878 56.878 62.100 -5.222 RESID 242 (V): CB 29.360 29.360 31.863 -2.503 RESID 242 (V): H 8.681 8.681 8.669 0.012 RESID 243 (P): C 174.062 174.062 177.065 -3.003 RESID 243 (P): CA 63.189 63.189 65.641 -2.452 RESID 243 (P): CB 28.862 28.862 31.752 -2.890 RESID 244 (T): N 100.600 100.600 105.700 -5.100 RESID 244 (T): C 171.681 171.681 175.592 -3.911 RESID 244 (T): CA 59.255 59.255 63.004 -3.749 RESID 244 (T): CB 65.590 65.590 68.198 -2.608 RESID 244 (T): H 6.989 6.989 8.206 -1.217 RESID 245 (Q): N 119.040 119.040 119.101 -0.061 RESID 245 (Q): C 172.144 172.144 175.876 -3.732 RESID 245 (Q): CA 51.589 51.589 55.481 -3.892 RESID 245 (Q): CB 27.300 27.300 30.120 -2.820 RESID 245 (Q): H 7.760 7.760 7.659 0.101 RESID 246 (A): N 124.145 124.145 123.207 0.938 RESID 246 (A): C 173.618 173.618 177.468 -3.850 RESID 246 (A): CA 49.243 49.243 52.997 -3.754 RESID 246 (A): CB 16.319 16.319 19.438 -3.119 RESID 246 (A): H 7.396 7.396 7.683 -0.287 RESID 247 (E): N 124.137 124.137 124.077 0.060 RESID 247 (E): C 172.922 172.922 176.430 -3.508 RESID 247 (E): CA 51.813 51.813 54.603 -2.790 RESID 247 (E): CB 25.936 25.936 29.524 -3.588 RESID 247 (E): H 9.570 9.570 8.252 1.318 RESID 248 (P): C 175.691 175.691 177.686 -1.995 RESID 248 (P): CA 63.398 63.398 66.251 -2.853 RESID 248 (P): CB 28.855 28.855 31.589 -2.734 RESID 249 (A): N 118.344 118.344 119.375 -1.031 RESID 249 (A): C 178.040 178.040 179.030 -0.990 RESID 249 (A): CA 52.281 52.281 55.017 -2.736 RESID 249 (A): CB 15.317 15.317 18.088 -2.772 RESID 249 (A): H 8.887 8.887 8.541 0.346 RESID 250 (D): N 118.303 118.303 119.224 -0.921 RESID 250 (D): C 174.875 174.875 178.701 -3.826 RESID 250 (D): CA 53.880 53.880 57.474 -3.594 RESID 250 (D): CB 38.062 38.062 40.242 -2.180 RESID 250 (D): H 7.302 7.302 8.226 -0.924 RESID 251 (L): N 119.787 119.787 120.283 -0.496 RESID 251 (L): C 176.701 176.701 179.074 -2.373 RESID 251 (L): CA 54.573 54.573 58.166 -3.593 RESID 251 (L): CB 37.799 37.799 41.809 -4.010 RESID 251 (L): H 7.909 7.909 8.420 -0.511 RESID 252 (E): N 120.267 120.267 120.086 0.181 RESID 252 (E): C 175.517 175.517 179.539 -4.022 RESID 252 (E): CA 56.046 56.046 59.475 -3.429 RESID 252 (E): CB 25.980 25.980 29.619 -3.639 RESID 252 (E): H 8.501 8.501 8.257 0.244 RESID 253 (L): N 121.018 121.018 120.469 0.549 RESID 253 (L): C 175.463 175.463 179.404 -3.941 RESID 253 (L): CA 54.798 54.798 57.908 -3.110 RESID 253 (L): CB 37.980 37.980 41.867 -3.887 RESID 253 (L): H 7.546 7.546 8.186 -0.640 RESID 254 (L): N 119.271 119.271 119.239 0.032 RESID 254 (L): C 175.535 175.535 179.541 -4.006 RESID 254 (L): CA 55.245 55.245 58.227 -2.982 RESID 254 (L): CB 39.127 39.127 41.545 -2.418 RESID 254 (L): H 8.420 8.420 8.367 0.053 RESID 255 (Q): N 117.933 117.933 118.298 -0.365 RESID 255 (Q): C 176.052 176.052 178.712 -2.660 RESID 255 (Q): CA 55.779 55.779 59.565 -3.786 RESID 255 (Q): CB 25.056 25.056 28.656 -3.600 RESID 255 (Q): H 8.158 8.158 8.537 -0.379 RESID 256 (E): N 120.823 120.823 120.809 0.014 RESID 256 (E): C 177.433 177.433 179.259 -1.826 RESID 256 (E): CA 55.639 55.639 59.519 -3.880 RESID 256 (E): CB 26.331 26.331 29.538 -3.207 RESID 256 (E): H 8.216 8.216 8.271 -0.055 RESID 257 (L): N 123.818 123.818 119.882 3.936 RESID 257 (L): C 175.261 175.261 178.847 -3.586 RESID 257 (L): CA 55.548 55.548 57.897 -2.349 RESID 257 (L): CB 39.017 39.017 41.604 -2.587 RESID 257 (L): H 9.221 9.221 8.349 0.872 RESID 258 (N): N 119.504 119.504 117.405 2.099 RESID 258 (N): C 173.052 173.052 177.597 -4.545 RESID 258 (N): CA 55.145 55.145 56.416 -1.271 RESID 258 (N): CB 35.879 35.879 38.537 -2.658 RESID 258 (N): H 8.840 8.840 8.341 0.499 RESID 259 (R): N 117.032 117.032 119.612 -2.580 RESID 259 (R): C 176.967 176.967 178.730 -1.763 RESID 259 (R): CA 57.059 57.059 60.074 -3.015 RESID 259 (R): CB 27.532 27.532 30.210 -2.678 RESID 259 (R): H 8.217 8.217 8.404 -0.187 RESID 260 (T): N 116.860 116.860 117.500 -0.640 RESID 260 (T): C 174.260 174.260 176.578 -2.318 RESID 260 (T): CA 63.942 63.942 67.121 -3.179 RESID 260 (T): CB 66.428 66.428 68.412 -1.984 RESID 260 (T): H 8.516 8.516 8.312 0.204 RESID 261 (C): N 119.944 119.944 120.372 -0.428 RESID 261 (C): C 174.424 174.424 176.643 -2.219 RESID 261 (C): CA 61.954 61.954 63.140 -1.186 RESID 261 (C): CB 23.613 23.613 26.228 -2.615 RESID 261 (C): H 9.419 9.419 8.391 1.028 RESID 262 (R): N 122.987 122.987 121.449 1.538 RESID 262 (R): C 176.031 176.031 178.314 -2.283 RESID 262 (R): CA 56.406 56.406 59.550 -3.143 RESID 262 (R): CB 26.096 26.096 30.125 -4.029 RESID 262 (R): H 8.858 8.858 8.393 0.465 RESID 263 (A): N 124.452 124.452 121.713 2.739 RESID 263 (A): C 178.320 178.320 180.016 -1.696 RESID 263 (A): CA 52.209 52.209 54.959 -2.750 RESID 263 (A): CB 14.774 14.774 18.441 -3.667 RESID 263 (A): H 7.541 7.541 8.071 -0.530 RESID 264 (M): N 118.621 118.621 117.986 0.635 RESID 264 (M): C 174.346 174.346 178.959 -4.613 RESID 264 (M): CA 57.217 57.217 59.471 -2.254 RESID 264 (M): CB 29.131 29.131 32.582 -3.451 RESID 264 (M): H 9.019 9.019 8.202 0.817 RESID 265 (Q): N 119.286 119.286 118.922 0.364 RESID 265 (Q): C 173.685 173.685 178.661 -4.976 RESID 265 (Q): CA 56.680 56.680 59.289 -2.609 RESID 265 (Q): CB 25.289 25.289 28.387 -3.098 RESID 265 (Q): H 9.002 9.002 8.540 0.462 RESID 266 (Q): N 117.191 117.191 119.306 -2.115 RESID 266 (Q): C 175.243 175.243 178.618 -3.375 RESID 266 (Q): CA 56.238 56.238 59.066 -2.828 RESID 266 (Q): CB 24.736 24.736 28.482 -3.746 RESID 266 (Q): H 7.659 7.659 8.227 -0.568 RESID 267 (R): N 115.138 115.138 119.709 -4.571 RESID 267 (R): C 176.405 176.405 179.071 -2.666 RESID 267 (R): CA 55.376 55.376 59.251 -3.875 RESID 267 (R): CB 26.969 26.969 30.256 -3.287 RESID 267 (R): H 7.364 7.364 7.857 -0.493 RESID 268 (V): N 122.369 122.369 120.502 1.867 RESID 268 (V): C 173.947 173.947 177.484 -3.537 RESID 268 (V): CA 64.595 64.595 66.615 -2.020 RESID 268 (V): CB 28.647 28.647 31.747 -3.100 RESID 268 (V): H 8.437 8.437 8.180 0.257 RESID 269 (L): N 117.363 117.363 119.497 -2.134 RESID 269 (L): C 177.233 177.233 178.737 -1.504 RESID 269 (L): CA 54.760 54.760 57.464 -2.704 RESID 269 (L): CB 38.563 38.563 41.628 -3.065 RESID 269 (L): H 8.467 8.467 7.936 0.531 RESID 270 (E): N 116.861 116.861 117.519 -0.658 RESID 270 (E): C 175.279 175.279 177.588 -2.309 RESID 270 (E): CA 55.082 55.082 58.622 -3.540 RESID 270 (E): CB 27.296 27.296 30.002 -2.706 RESID 270 (E): H 7.785 7.785 7.876 -0.091 RESID 271 (L): N 121.119 121.119 119.023 2.096 RESID 271 (L): C 175.019 175.019 178.974 -3.955 RESID 271 (L): CA 53.793 53.793 56.848 -3.055 RESID 271 (L): CB 39.961 39.961 42.729 -2.768 RESID 271 (L): H 7.873 7.873 7.632 0.241 RESID 272 (I): N 116.835 116.835 120.635 -3.800 RESID 272 (I): C 171.912 171.912 175.331 -3.419 RESID 272 (I): CA 65.106 65.106 67.367 -2.261 RESID 272 (I): CB 33.960 33.960 35.314 -1.354 RESID 272 (I): H 7.517 7.517 8.066 -0.549 RESID 273 (P): C 174.358 174.358 177.263 -2.905 RESID 273 (P): CA 61.682 61.682 65.100 -3.418 RESID 273 (P): CB 28.405 28.405 31.172 -2.767 RESID 274 (Q): N 113.973 113.973 114.415 -0.442 RESID 274 (Q): C 172.799 172.799 175.981 -3.182 RESID 274 (Q): CA 52.980 52.980 55.522 -2.542 RESID 274 (Q): CB 27.888 27.888 29.087 -1.200 RESID 274 (Q): H 7.970 7.970 7.737 0.233 RESID 275 (I): N 117.568 117.568 120.948 -3.380 RESID 275 (I): C 171.154 171.154 175.707 -4.553 RESID 275 (I): CB 35.427 35.427 35.608 -0.180 RESID 275 (I): H 7.324 7.324 7.543 -0.219 RESID 279 (Q): C 175.243 175.243 174.937 0.306 RESID 279 (Q): CB 24.649 24.649 30.406 -5.757 RESID 280 (L): N 119.791 119.791 122.782 -2.991 RESID 280 (L): CA 53.856 53.856 55.358 -1.502 RESID 280 (L): CB 38.819 38.819 42.986 -4.167 RESID 280 (L): H 8.403 8.403 8.748 -0.345 RESID 281 (T): C 172.098 172.098 176.641 -4.543 RESID 281 (T): CA 65.090 65.090 67.221 -2.131 RESID 282 (E): N 119.449 119.449 120.708 -1.259 RESID 282 (E): C 175.603 175.603 178.782 -3.179 RESID 282 (E): CA 56.717 56.717 60.161 -3.444 RESID 282 (E): CB 25.944 25.944 29.327 -3.383 RESID 282 (E): H 7.694 7.694 8.742 -1.048 RESID 283 (E): N 118.293 118.293 118.571 -0.278 RESID 283 (E): C 176.332 176.332 179.026 -2.694 RESID 283 (E): CA 56.514 56.514 59.200 -2.686 RESID 283 (E): CB 26.038 26.038 29.380 -3.342 RESID 283 (E): H 7.737 7.737 8.459 -0.722 RESID 284 (L): N 120.001 120.001 120.273 -0.272 RESID 284 (L): C 175.288 175.288 179.084 -3.796 RESID 284 (L): CA 55.205 55.205 58.108 -2.903 RESID 284 (L): CB 38.787 38.787 41.717 -2.930 RESID 284 (L): H 8.517 8.517 8.212 0.305 RESID 285 (L): N 119.212 119.212 119.459 -0.247 RESID 285 (L): C 177.226 177.226 179.311 -2.085 RESID 285 (L): CA 55.113 55.113 57.962 -2.849 RESID 285 (L): CB 38.109 38.109 41.560 -3.451 RESID 285 (L): H 8.235 8.235 8.307 -0.072 RESID 286 (I): N 121.614 121.614 120.135 1.479 RESID 286 (I): C 175.258 175.258 178.415 -3.157 RESID 286 (I): CA 61.672 61.672 65.799 -4.127 RESID 286 (I): CB 35.367 35.367 37.788 -2.421 RESID 286 (I): H 7.897 7.897 7.974 -0.077 RESID 287 (V): N 120.630 120.630 119.914 0.716 RESID 287 (V): C 175.059 175.059 178.054 -2.995 RESID 287 (V): CA 63.791 63.791 67.182 -3.391 RESID 287 (V): CB 28.050 28.050 31.465 -3.416 RESID 287 (V): H 8.074 8.074 8.143 -0.069 RESID 288 (N): N 118.024 118.024 118.073 -0.049 RESID 288 (N): C 173.553 173.553 177.698 -4.145 RESID 288 (N): CA 54.660 54.660 55.931 -1.271 RESID 288 (N): CB 35.868 35.868 37.596 -1.728 RESID 288 (N): H 8.593 8.593 8.216 0.377 RESID 289 (D): N 119.461 119.461 120.279 -0.818 RESID 289 (D): C 175.722 175.722 178.299 -2.577 RESID 289 (D): CA 54.534 54.534 57.208 -2.674 RESID 289 (D): CB 37.273 37.273 40.164 -2.891 RESID 289 (D): H 8.089 8.089 8.417 -0.328 RESID 290 (N): N 120.079 120.079 118.782 1.297 RESID 290 (N): C 175.732 175.732 177.832 -2.100 RESID 290 (N): CA 52.586 52.586 55.953 -3.367 RESID 290 (N): CB 34.256 34.256 38.559 -4.303 RESID 290 (N): H 8.527 8.527 8.005 0.522 RESID 291 (L): N 123.651 123.651 122.114 1.537 RESID 291 (L): C 172.549 172.549 177.478 -4.929 RESID 291 (L): CA 54.337 54.337 57.804 -3.467 RESID 291 (L): CB 37.917 37.917 41.517 -3.600 RESID 291 (L): H 8.727 8.727 8.322 0.405 RESID 292 (N): N 115.787 115.787 117.952 -2.165 RESID 292 (N): C 175.649 175.649 177.876 -2.227 RESID 292 (N): CA 53.454 53.454 55.998 -2.544 RESID 292 (N): CB 34.488 34.488 37.590 -3.102 RESID 292 (N): H 8.188 8.188 8.344 -0.156 RESID 293 (N): N 117.369 117.369 119.918 -2.549 RESID 293 (N): C 174.770 174.770 177.768 -2.998 RESID 293 (N): CA 53.773 53.773 56.114 -2.341 RESID 293 (N): CB 35.711 35.711 38.166 -2.455 RESID 293 (N): H 8.170 8.170 8.231 -0.061 RESID 294 (V): N 119.429 119.429 120.880 -1.451 RESID 294 (V): C 175.183 175.183 178.080 -2.897 RESID 294 (V): CA 62.763 62.763 66.913 -4.151 RESID 294 (V): CB 28.450 28.450 31.671 -3.220 RESID 294 (V): H 7.971 7.971 8.063 -0.092 RESID 295 (F): N 122.716 122.716 118.123 4.593 RESID 295 (F): C 176.583 176.583 178.304 -1.721 RESID 295 (F): CA 55.778 55.778 59.824 -4.046 RESID 295 (F): CB 33.736 33.736 37.389 -3.653 RESID 295 (F): H 8.283 8.283 7.935 0.348 RESID 296 (L): N 122.248 122.248 121.742 0.506 RESID 296 (L): C 177.263 177.263 178.803 -1.540 RESID 296 (L): CA 55.294 55.294 58.114 -2.821 RESID 296 (L): CB 38.616 38.616 41.810 -3.195 RESID 296 (L): H 7.967 7.967 8.730 -0.763 RESID 297 (R): N 118.949 118.949 117.507 1.442 RESID 297 (R): C 176.485 176.485 178.929 -2.444 RESID 297 (R): CA 56.596 56.596 58.890 -2.294 RESID 297 (R): CB 27.926 27.926 29.305 -1.379 RESID 297 (R): H 7.904 7.904 8.384 -0.480 RESID 298 (H): N 123.600 123.600 120.002 3.598 RESID 298 (H): C 173.310 173.310 177.118 -3.808 RESID 298 (H): CA 56.693 56.693 59.994 -3.301 RESID 298 (H): CB 27.855 27.855 29.941 -2.086 RESID 298 (H): H 9.171 9.171 8.872 0.299 RESID 299 (E): N 120.562 120.562 119.480 1.082 RESID 299 (E): C 176.248 176.248 179.112 -2.864 RESID 299 (E): CA 56.660 56.660 59.722 -3.062 RESID 299 (E): CB 25.956 25.956 29.608 -3.652 RESID 299 (E): H 8.438 8.438 8.482 -0.044 RESID 300 (R): N 118.855 118.855 118.957 -0.102 RESID 300 (R): C 174.233 174.233 178.714 -4.481 RESID 300 (R): CA 56.507 56.507 59.388 -2.881 RESID 300 (R): CB 26.951 26.951 30.261 -3.310 RESID 300 (R): H 7.625 7.625 8.185 -0.560 RESID 301 (F): N 121.788 121.788 121.542 0.246 RESID 301 (F): C 174.033 174.033 177.414 -3.381 RESID 301 (F): CA 58.511 58.511 61.640 -3.129 RESID 301 (F): CB 37.233 37.233 38.915 -1.682 RESID 301 (F): H 8.105 8.105 8.703 -0.598 RESID 302 (E): N 118.112 118.112 118.496 -0.384 RESID 302 (E): C 176.598 176.598 179.296 -2.698 RESID 302 (E): CA 55.181 55.181 59.577 -4.396 RESID 302 (E): CB 27.261 27.261 28.823 -1.562 RESID 302 (E): H 8.614 8.614 8.321 0.293 RESID 303 (R): N 121.081 121.081 119.630 1.451 RESID 303 (R): C 175.930 175.930 178.798 -2.868 RESID 303 (R): CA 56.460 56.460 59.415 -2.955 RESID 303 (R): CB 26.617 26.617 30.040 -3.423 RESID 303 (R): H 8.012 8.012 8.066 -0.054 RESID 304 (F): N 118.594 118.594 117.931 0.663 RESID 304 (F): C 175.389 175.389 177.885 -2.496 RESID 304 (F): CA 56.578 56.578 61.578 -5.000 RESID 304 (F): CB 35.585 35.585 38.623 -3.038 RESID 304 (F): H 8.012 8.012 8.185 -0.173 RESID 305 (R): N 119.679 119.679 118.561 1.118 RESID 305 (R): C 174.217 174.217 177.894 -3.677 RESID 305 (R): CA 56.212 56.212 58.788 -2.576 RESID 305 (R): CB 28.037 28.037 30.147 -2.110 RESID 305 (R): H 8.398 8.398 8.115 0.283 RESID 306 (T): N 106.943 106.943 108.125 -1.182 RESID 306 (T): C 172.481 172.481 175.054 -2.573 RESID 306 (T): CA 58.879 58.879 61.842 -2.963 RESID 306 (T): CB 66.999 66.999 69.118 -2.119 RESID 306 (T): H 7.861 7.861 7.779 0.082 RESID 307 (G): N 110.589 110.589 110.257 0.332 RESID 307 (G): CA 42.848 42.848 45.907 -3.058 RESID 307 (G): H 7.812 7.812 7.485 0.327 RESID 308 (Q): N 120.087 120.087 116.985 3.102 RESID 308 (Q): CA 52.420 52.420 54.299 -1.879 RESID 308 (Q): CB 26.559 26.559 29.351 -2.792 RESID 308 (Q): H 8.107 8.107 8.467 -0.360 N HA C CA CB H RESID 217 (I): 1.234 ----- -3.486 -2.861 -2.620 0.178 RESID 218 (G): -1.141 ----- -1.780 -2.942 ----- -0.143 RESID 219 (K): 1.271 ----- -3.789 -2.865 -2.074 -0.226 RESID 220 (L): -1.648 ----- -2.376 -3.985 -2.656 -0.565 RESID 221 (R): -1.987 ----- -2.099 -2.204 -3.738 0.589 RESID 222 (S): 1.016 ----- -2.688 -3.094 -3.122 -0.223 RESID 223 (E): 2.804 ----- -2.848 -3.162 -4.781 -0.230 RESID 224 (L): 1.473 ----- -2.994 -3.547 -3.175 0.545 RESID 225 (E): -0.850 ----- -2.692 -3.191 -3.739 -0.386 RESID 226 (M): 0.735 ----- -2.576 -3.856 -2.608 -0.538 RESID 227 (V): 0.117 ----- -2.586 -4.268 -2.625 -0.446 RESID 228 (S): 0.252 ----- -2.720 -2.247 ----- 0.570 RESID 229 (G): 0.768 ----- -3.383 -2.734 ----- 0.158 RESID 230 (N): 1.688 ----- -3.814 -3.305 -2.832 -0.481 RESID 231 (V): -1.254 ----- -3.132 -3.071 -3.230 -0.291 RESID 232 (R): 0.133 ----- -3.278 -2.679 -3.576 0.265 RESID 233 (V): -0.654 ----- -3.761 -2.044 -3.375 -0.545 RESID 234 (M): 0.555 ----- -4.854 -1.834 -2.604 0.411 RESID 235 (S): -2.897 ----- -2.709 -2.980 -2.931 0.300 RESID 236 (E): -1.712 ----- -2.591 -2.506 -3.428 0.208 RESID 237 (M): -0.916 ----- -4.642 -2.100 -2.352 0.183 RESID 238 (L): -2.704 ----- -3.597 -2.874 -3.099 0.056 RESID 239 (T): 1.344 ----- -4.022 -3.420 -2.207 0.266 RESID 240 (E): -0.419 ----- -2.347 -3.685 -1.843 0.072 RESID 241 (L): -0.746 ----- -2.754 -1.690 -4.671 0.254 RESID 242 (V): 1.701 ----- -1.367 -5.222 -2.503 0.012 RESID 243 (P): ----- ----- -3.003 -2.452 -2.890 ----- RESID 244 (T): -5.100 ----- -3.911 -3.749 -2.608 -1.217 RESID 245 (Q): -0.061 ----- -3.732 -3.892 -2.820 0.101 RESID 246 (A): 0.938 ----- -3.850 -3.754 -3.119 -0.287 RESID 247 (E): 0.060 ----- -3.508 -2.790 -3.588 1.318 RESID 248 (P): ----- ----- -1.995 -2.853 -2.734 ----- RESID 249 (A): -1.031 ----- -0.990 -2.736 -2.772 0.346 RESID 250 (D): -0.921 ----- -3.826 -3.594 -2.180 -0.924 RESID 251 (L): -0.496 ----- -2.373 -3.593 -4.010 -0.511 RESID 252 (E): 0.181 ----- -4.022 -3.429 -3.639 0.244 RESID 253 (L): 0.549 ----- -3.941 -3.110 -3.887 -0.640 RESID 254 (L): 0.032 ----- -4.006 -2.982 -2.418 0.053 RESID 255 (Q): -0.365 ----- -2.660 -3.786 -3.600 -0.379 RESID 256 (E): 0.014 ----- -1.826 -3.880 -3.207 -0.055 RESID 257 (L): 3.936 ----- -3.586 -2.349 -2.587 0.872 RESID 258 (N): 2.099 ----- -4.545 -1.271 -2.658 0.499 RESID 259 (R): -2.580 ----- -1.763 -3.015 -2.678 -0.187 RESID 260 (T): -0.640 ----- -2.318 -3.179 -1.984 0.204 RESID 261 (C): -0.428 ----- -2.219 -1.186 -2.615 1.028 RESID 262 (R): 1.538 ----- -2.283 -3.143 -4.029 0.465 RESID 263 (A): 2.739 ----- -1.696 -2.750 -3.667 -0.530 RESID 264 (M): 0.635 ----- -4.613 -2.254 -3.451 0.817 RESID 265 (Q): 0.364 ----- -4.976 -2.609 -3.098 0.462 RESID 266 (Q): -2.115 ----- -3.375 -2.828 -3.746 -0.568 RESID 267 (R): -4.571 ----- -2.666 -3.875 -3.287 -0.493 RESID 268 (V): 1.867 ----- -3.537 -2.020 -3.100 0.257 RESID 269 (L): -2.134 ----- -1.504 -2.704 -3.065 0.531 RESID 270 (E): -0.658 ----- -2.309 -3.540 -2.706 -0.091 RESID 271 (L): 2.096 ----- -3.955 -3.055 -2.768 0.241 RESID 272 (I): -3.800 ----- -3.419 -2.261 -1.354 -0.549 RESID 273 (P): ----- ----- -2.905 -3.418 -2.767 ----- RESID 274 (Q): -0.442 ----- -3.182 -2.542 -1.200 0.233 RESID 275 (I): -3.380 ----- -4.553 ----- -0.180 -0.219 RESID 279 (Q): ----- ----- 0.306 ----- -5.757 ----- RESID 280 (L): -2.991 ----- ----- -1.502 -4.167 -0.345 RESID 281 (T): ----- ----- -4.543 -2.131 ----- ----- RESID 282 (E): -1.259 ----- -3.179 -3.444 -3.383 -1.048 RESID 283 (E): -0.278 ----- -2.694 -2.686 -3.342 -0.722 RESID 284 (L): -0.272 ----- -3.796 -2.903 -2.930 0.305 RESID 285 (L): -0.247 ----- -2.085 -2.849 -3.451 -0.072 RESID 286 (I): 1.479 ----- -3.157 -4.127 -2.421 -0.077 RESID 287 (V): 0.716 ----- -2.995 -3.391 -3.416 -0.069 RESID 288 (N): -0.049 ----- -4.145 -1.271 -1.728 0.377 RESID 289 (D): -0.818 ----- -2.577 -2.674 -2.891 -0.328 RESID 290 (N): 1.297 ----- -2.100 -3.367 -4.303 0.522 RESID 291 (L): 1.537 ----- -4.929 -3.467 -3.600 0.405 RESID 292 (N): -2.165 ----- -2.227 -2.544 -3.102 -0.156 RESID 293 (N): -2.549 ----- -2.998 -2.341 -2.455 -0.061 RESID 294 (V): -1.451 ----- -2.897 -4.151 -3.220 -0.092 RESID 295 (F): 4.593 ----- -1.721 -4.046 -3.653 0.348 RESID 296 (L): 0.506 ----- -1.540 -2.821 -3.195 -0.763 RESID 297 (R): 1.442 ----- -2.444 -2.294 -1.379 -0.480 RESID 298 (H): 3.598 ----- -3.808 -3.301 -2.086 0.299 RESID 299 (E): 1.082 ----- -2.864 -3.062 -3.652 -0.044 RESID 300 (R): -0.102 ----- -4.481 -2.881 -3.310 -0.560 RESID 301 (F): 0.246 ----- -3.381 -3.129 -1.682 -0.598 RESID 302 (E): -0.384 ----- -2.698 -4.396 -1.562 0.293 RESID 303 (R): 1.451 ----- -2.868 -2.955 -3.423 -0.054 RESID 304 (F): 0.663 ----- -2.496 -5.000 -3.038 -0.173 RESID 305 (R): 1.118 ----- -3.677 -2.576 -2.110 0.283 RESID 306 (T): -1.182 ----- -2.573 -2.963 -2.119 0.082 RESID 307 (G): 0.332 ----- ----- -3.058 ----- 0.327 RESID 308 (Q): 3.102 ----- ----- -1.879 -2.792 -0.360 DATA CS_STAT_INFO N RMS: 1.782 ppm Count: 85 Average Difference: 0.052 +/- 1.791 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.170 ppm Count: 87 Average Difference: 3.020 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 3.086 ppm Count: 88 Average Difference: 2.991 +/- 0.761 ppm DATA CS_STAT_INFO CB RMS: 3.057 ppm Count: 85 Average Difference: 2.938 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 85 Average Difference: 0.034 +/- 0.478 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.602 -0.470 RESID 216 (Q): C 175.884 175.884 178.384 -2.500 RESID 216 (Q): CA 55.654 55.654 58.742 -3.087 RESID 216 (Q): CB 26.543 26.543 28.313 -1.770 RESID 216 (Q): H 7.722 7.722 8.790 -1.068 RESID 217 (I): N 120.618 120.618 119.773 0.845 RESID 217 (I): C 174.288 174.288 178.132 -3.844 RESID 217 (I): CA 62.109 62.109 64.810 -2.701 RESID 217 (I): CB 34.606 34.606 37.131 -2.525 RESID 217 (I): H 8.234 8.234 8.257 -0.023 RESID 218 (G): N 106.818 106.818 108.202 -1.384 RESID 218 (G): C 174.294 174.294 176.108 -1.814 RESID 218 (G): CA 44.102 44.102 47.040 -2.938 RESID 218 (G): H 8.290 8.290 8.403 -0.113 RESID 219 (K): N 124.168 124.168 122.948 1.220 RESID 219 (K): C 175.103 175.103 178.589 -3.486 RESID 219 (K): CA 56.597 56.597 59.488 -2.891 RESID 219 (K): CB 30.212 30.212 32.285 -2.073 RESID 219 (K): H 7.673 7.673 8.046 -0.373 RESID 220 (L): N 118.471 118.471 121.527 -3.056 RESID 220 (L): C 176.105 176.105 178.744 -2.639 RESID 220 (L): CA 54.509 54.509 58.037 -3.528 RESID 220 (L): CB 38.992 38.992 41.945 -2.953 RESID 220 (L): H 7.737 7.737 8.303 -0.566 RESID 221 (R): N 117.401 117.401 118.454 -1.053 RESID 221 (R): C 176.196 176.196 178.931 -2.735 RESID 221 (R): CA 57.792 57.792 60.057 -2.265 RESID 221 (R): CB 26.422 26.422 30.069 -3.647 RESID 221 (R): H 8.749 8.749 8.322 0.427 RESID 222 (S): N 116.621 116.621 116.352 0.269 RESID 222 (S): C 174.082 174.082 176.681 -2.599 RESID 222 (S): CA 58.582 58.582 61.741 -3.159 RESID 222 (S): CB 59.867 59.867 63.123 -3.256 RESID 222 (S): H 8.074 8.074 8.438 -0.364 RESID 223 (E): N 124.129 124.129 122.359 1.770 RESID 223 (E): C 176.329 176.329 179.126 -2.797 RESID 223 (E): CA 56.112 56.112 59.257 -3.145 RESID 223 (E): CB 24.713 24.713 29.683 -4.970 RESID 223 (E): H 7.933 7.933 8.124 -0.191 RESID 224 (L): N 121.246 121.246 121.486 -0.240 RESID 224 (L): C 176.161 176.161 178.371 -2.210 RESID 224 (L): CA 54.763 54.763 58.557 -3.794 RESID 224 (L): CB 38.424 38.424 41.906 -3.482 RESID 224 (L): H 8.896 8.896 8.550 0.346 RESID 225 (E): N 119.105 119.105 119.259 -0.154 RESID 225 (E): C 176.838 176.838 179.177 -2.339 RESID 225 (E): CA 56.181 56.181 59.600 -3.419 RESID 225 (E): CB 25.904 25.904 29.460 -3.556 RESID 225 (E): H 7.945 7.945 8.178 -0.233 RESID 226 (M): N 119.662 119.662 119.381 0.281 RESID 226 (M): C 176.072 176.072 178.540 -2.468 RESID 226 (M): CA 55.788 55.788 59.784 -3.996 RESID 226 (M): CB 30.023 30.023 32.593 -2.570 RESID 226 (M): H 7.536 7.536 8.061 -0.525 RESID 227 (V): N 119.981 119.981 119.897 0.084 RESID 227 (V): C 175.285 175.285 177.997 -2.712 RESID 227 (V): CA 62.618 62.618 66.979 -4.361 RESID 227 (V): CB 28.816 28.816 31.399 -2.583 RESID 227 (V): H 7.900 7.900 8.247 -0.347 RESID 228 (S): N 115.349 115.349 115.057 0.292 RESID 228 (S): C 174.318 174.318 176.902 -2.584 RESID 228 (S): CA 59.142 59.142 61.930 -2.788 RESID 228 (S): H 8.856 8.856 8.092 0.764 RESID 229 (G): N 111.327 111.327 109.303 2.024 RESID 229 (G): C 172.592 172.592 176.024 -3.432 RESID 229 (G): CA 44.426 44.426 47.364 -2.938 RESID 229 (G): H 8.597 8.597 8.619 -0.022 RESID 230 (N): N 122.800 122.800 121.004 1.796 RESID 230 (N): C 174.260 174.260 177.922 -3.662 RESID 230 (N): CA 52.423 52.423 55.607 -3.184 RESID 230 (N): CB 35.372 35.372 38.088 -2.716 RESID 230 (N): H 7.687 7.687 8.107 -0.420 RESID 231 (V): N 119.849 119.849 121.418 -1.569 RESID 231 (V): C 174.278 174.278 177.447 -3.169 RESID 231 (V): CA 63.781 63.781 66.944 -3.163 RESID 231 (V): CB 28.381 28.381 31.559 -3.178 RESID 231 (V): H 8.249 8.249 8.365 -0.116 RESID 232 (R): N 120.982 120.982 120.403 0.579 RESID 232 (R): C 175.510 175.510 178.447 -2.937 RESID 232 (R): CA 56.964 56.964 59.977 -3.013 RESID 232 (R): CB 26.517 26.517 30.068 -3.551 RESID 232 (R): H 8.298 8.298 8.134 0.164 RESID 233 (V): N 118.982 118.982 119.531 -0.549 RESID 233 (V): C 174.662 174.662 178.465 -3.803 RESID 233 (V): CA 64.349 64.349 66.361 -2.012 RESID 233 (V): CB 28.358 28.358 31.711 -3.353 RESID 233 (V): H 7.689 7.689 8.096 -0.407 RESID 234 (M): N 118.900 118.900 118.596 0.304 RESID 234 (M): C 174.108 174.108 179.061 -4.953 RESID 234 (M): CA 57.603 57.603 59.397 -1.794 RESID 234 (M): CB 30.073 30.073 32.204 -2.131 RESID 234 (M): H 8.504 8.504 8.140 0.364 RESID 235 (S): N 111.867 111.867 116.533 -4.666 RESID 235 (S): C 174.226 174.226 177.013 -2.787 RESID 235 (S): CA 58.325 58.325 61.920 -3.595 RESID 235 (S): CB 60.022 60.022 63.014 -2.992 RESID 235 (S): H 8.875 8.875 8.555 0.320 RESID 236 (E): N 120.993 120.993 122.144 -1.151 RESID 236 (E): C 176.365 176.365 179.098 -2.733 RESID 236 (E): CA 56.471 56.471 59.432 -2.961 RESID 236 (E): CB 26.050 26.050 29.571 -3.521 RESID 236 (E): H 8.325 8.325 8.344 -0.019 RESID 237 (M): N 118.424 118.424 119.390 -0.966 RESID 237 (M): C 173.979 173.979 178.728 -4.749 RESID 237 (M): CA 57.773 57.773 59.921 -2.148 RESID 237 (M): CB 30.488 30.488 32.815 -2.326 RESID 237 (M): H 8.497 8.497 8.397 0.100 RESID 238 (L): N 115.493 115.493 118.700 -3.207 RESID 238 (L): C 175.229 175.229 178.436 -3.207 RESID 238 (L): CA 53.967 53.967 57.468 -3.501 RESID 238 (L): CB 38.498 38.498 41.714 -3.216 RESID 238 (L): H 8.065 8.065 8.312 -0.247 RESID 239 (T): N 115.280 115.280 112.219 3.061 RESID 239 (T): C 172.074 172.074 176.027 -3.953 RESID 239 (T): CA 62.017 62.017 65.491 -3.474 RESID 239 (T): CB 66.183 66.183 69.112 -2.929 RESID 239 (T): H 7.786 7.786 7.900 -0.114 RESID 240 (E): N 119.535 119.535 119.352 0.183 RESID 240 (E): C 174.572 174.572 177.228 -2.656 RESID 240 (E): CA 54.950 54.950 57.965 -3.014 RESID 240 (E): CB 28.573 28.573 30.275 -1.702 RESID 240 (E): H 7.950 7.950 7.985 -0.035 RESID 241 (L): N 118.830 118.830 120.543 -1.713 RESID 241 (L): C 173.195 173.195 176.186 -2.991 RESID 241 (L): CA 51.771 51.771 54.554 -2.783 RESID 241 (L): CB 39.853 39.853 43.160 -3.307 RESID 241 (L): H 8.200 8.200 7.824 0.376 RESID 242 (V): N 125.438 125.438 120.508 4.930 RESID 242 (V): C 174.010 174.010 175.945 -1.935 RESID 242 (V): CA 56.878 56.878 60.266 -3.388 RESID 242 (V): CB 29.360 29.360 32.400 -3.040 RESID 242 (V): H 8.681 8.681 8.211 0.470 RESID 243 (P): C 174.062 174.062 178.252 -4.190 RESID 243 (P): CA 63.189 63.189 65.791 -2.602 RESID 243 (P): CB 28.862 28.862 31.481 -2.619 RESID 244 (T): N 100.600 100.600 107.597 -6.997 RESID 244 (T): C 171.681 171.681 175.272 -3.591 RESID 244 (T): CA 59.255 59.255 64.398 -5.143 RESID 244 (T): CB 65.590 65.590 68.355 -2.765 RESID 244 (T): H 6.989 6.989 8.386 -1.397 RESID 245 (Q): N 119.040 119.040 118.930 0.110 RESID 245 (Q): C 172.144 172.144 175.318 -3.174 RESID 245 (Q): CA 51.589 51.589 54.610 -3.021 RESID 245 (Q): CB 27.300 27.300 30.163 -2.863 RESID 245 (Q): H 7.760 7.760 7.560 0.200 RESID 246 (A): N 124.145 124.145 123.248 0.897 RESID 246 (A): C 173.618 173.618 177.689 -4.071 RESID 246 (A): CA 49.243 49.243 52.537 -3.294 RESID 246 (A): CB 16.319 16.319 19.366 -3.047 RESID 246 (A): H 7.396 7.396 7.250 0.146 RESID 247 (E): N 124.137 124.137 123.870 0.267 RESID 247 (E): C 172.922 172.922 175.548 -2.626 RESID 247 (E): CA 51.813 51.813 53.376 -1.563 RESID 247 (E): CB 25.936 25.936 29.184 -3.248 RESID 247 (E): H 9.570 9.570 8.501 1.069 RESID 248 (P): C 175.691 175.691 177.570 -1.879 RESID 248 (P): CA 63.398 63.398 66.103 -2.705 RESID 248 (P): CB 28.855 28.855 31.733 -2.878 RESID 249 (A): N 118.344 118.344 119.768 -1.424 RESID 249 (A): C 178.040 178.040 179.175 -1.135 RESID 249 (A): CA 52.281 52.281 55.096 -2.815 RESID 249 (A): CB 15.317 15.317 17.729 -2.412 RESID 249 (A): H 8.887 8.887 8.582 0.305 RESID 250 (D): N 118.303 118.303 119.246 -0.943 RESID 250 (D): C 174.875 174.875 178.754 -3.879 RESID 250 (D): CA 53.880 53.880 57.164 -3.284 RESID 250 (D): CB 38.062 38.062 40.198 -2.136 RESID 250 (D): H 7.302 7.302 8.335 -1.033 RESID 251 (L): N 119.787 119.787 120.342 -0.555 RESID 251 (L): C 176.701 176.701 179.073 -2.372 RESID 251 (L): CA 54.573 54.573 58.261 -3.688 RESID 251 (L): CB 37.799 37.799 41.840 -4.041 RESID 251 (L): H 7.909 7.909 8.416 -0.507 RESID 252 (E): N 120.267 120.267 119.984 0.283 RESID 252 (E): C 175.517 175.517 179.541 -4.024 RESID 252 (E): CA 56.046 56.046 59.433 -3.387 RESID 252 (E): CB 25.980 25.980 29.611 -3.631 RESID 252 (E): H 8.501 8.501 8.224 0.277 RESID 253 (L): N 121.018 121.018 120.557 0.461 RESID 253 (L): C 175.463 175.463 179.376 -3.913 RESID 253 (L): CA 54.798 54.798 57.890 -3.092 RESID 253 (L): CB 37.980 37.980 41.849 -3.869 RESID 253 (L): H 7.546 7.546 8.215 -0.669 RESID 254 (L): N 119.271 119.271 119.262 0.009 RESID 254 (L): C 175.535 175.535 179.597 -4.062 RESID 254 (L): CA 55.245 55.245 58.225 -2.980 RESID 254 (L): CB 39.127 39.127 41.595 -2.468 RESID 254 (L): H 8.420 8.420 8.259 0.161 RESID 255 (Q): N 117.933 117.933 118.332 -0.399 RESID 255 (Q): C 176.052 176.052 178.735 -2.683 RESID 255 (Q): CA 55.779 55.779 59.597 -3.818 RESID 255 (Q): CB 25.056 25.056 28.665 -3.608 RESID 255 (Q): H 8.158 8.158 8.394 -0.236 RESID 256 (E): N 120.823 120.823 120.831 -0.008 RESID 256 (E): C 177.433 177.433 179.256 -1.823 RESID 256 (E): CA 55.639 55.639 59.505 -3.866 RESID 256 (E): CB 26.331 26.331 29.545 -3.214 RESID 256 (E): H 8.216 8.216 8.322 -0.106 RESID 257 (L): N 123.818 123.818 119.821 3.997 RESID 257 (L): C 175.261 175.261 178.786 -3.525 RESID 257 (L): CA 55.548 55.548 57.794 -2.246 RESID 257 (L): CB 39.017 39.017 41.527 -2.510 RESID 257 (L): H 9.221 9.221 8.376 0.845 RESID 258 (N): N 119.504 119.504 117.531 1.973 RESID 258 (N): C 173.052 173.052 177.575 -4.523 RESID 258 (N): CA 55.145 55.145 56.303 -1.158 RESID 258 (N): CB 35.879 35.879 38.736 -2.857 RESID 258 (N): H 8.840 8.840 8.355 0.485 RESID 259 (R): N 117.032 117.032 119.561 -2.529 RESID 259 (R): C 176.967 176.967 178.786 -1.819 RESID 259 (R): CA 57.059 57.059 60.102 -3.043 RESID 259 (R): CB 27.532 27.532 30.209 -2.678 RESID 259 (R): H 8.217 8.217 8.357 -0.140 RESID 260 (T): N 116.860 116.860 117.355 -0.495 RESID 260 (T): C 174.260 174.260 176.523 -2.263 RESID 260 (T): CA 63.942 63.942 67.082 -3.140 RESID 260 (T): CB 66.428 66.428 68.363 -1.935 RESID 260 (T): H 8.516 8.516 8.216 0.300 RESID 261 (C): N 119.944 119.944 120.262 -0.318 RESID 261 (C): C 174.424 174.424 176.694 -2.270 RESID 261 (C): CA 61.954 61.954 63.539 -1.585 RESID 261 (C): CB 23.613 23.613 26.214 -2.601 RESID 261 (C): H 9.419 9.419 8.404 1.015 RESID 262 (R): N 122.987 122.987 120.927 2.060 RESID 262 (R): C 176.031 176.031 178.061 -2.030 RESID 262 (R): CA 56.406 56.406 58.922 -2.516 RESID 262 (R): CB 26.096 26.096 29.508 -3.412 RESID 262 (R): H 8.858 8.858 8.482 0.376 RESID 263 (A): N 124.452 124.452 122.830 1.622 RESID 263 (A): C 178.320 178.320 179.919 -1.599 RESID 263 (A): CA 52.209 52.209 55.005 -2.796 RESID 263 (A): CB 14.774 14.774 18.465 -3.691 RESID 263 (A): H 7.541 7.541 8.276 -0.735 RESID 264 (M): N 118.621 118.621 117.132 1.489 RESID 264 (M): C 174.346 174.346 178.540 -4.194 RESID 264 (M): CA 57.217 57.217 56.900 0.317 RESID 264 (M): CB 29.131 29.131 30.970 -1.839 RESID 264 (M): H 9.019 9.019 8.348 0.671 RESID 265 (Q): N 119.286 119.286 120.939 -1.653 RESID 265 (Q): C 173.685 173.685 178.368 -4.683 RESID 265 (Q): CA 56.680 56.680 59.697 -3.017 RESID 265 (Q): CB 25.289 25.289 28.630 -3.341 RESID 265 (Q): H 9.002 9.002 8.585 0.417 RESID 266 (Q): N 117.191 117.191 118.779 -1.588 RESID 266 (Q): C 175.243 175.243 178.758 -3.515 RESID 266 (Q): CA 56.238 56.238 59.041 -2.803 RESID 266 (Q): CB 24.736 24.736 28.523 -3.787 RESID 266 (Q): H 7.659 7.659 8.243 -0.584 RESID 267 (R): N 115.138 115.138 119.591 -4.453 RESID 267 (R): C 176.405 176.405 179.095 -2.690 RESID 267 (R): CA 55.376 55.376 59.279 -3.903 RESID 267 (R): CB 26.969 26.969 30.294 -3.325 RESID 267 (R): H 7.364 7.364 7.840 -0.476 RESID 268 (V): N 122.369 122.369 120.157 2.212 RESID 268 (V): C 173.947 173.947 178.681 -4.734 RESID 268 (V): CA 64.595 64.595 66.465 -1.870 RESID 268 (V): CB 28.647 28.647 31.942 -3.295 RESID 268 (V): H 8.437 8.437 8.301 0.136 RESID 269 (L): N 117.363 117.363 120.956 -3.593 RESID 269 (L): C 177.233 177.233 178.491 -1.258 RESID 269 (L): CA 54.760 54.760 57.674 -2.914 RESID 269 (L): CB 38.563 38.563 41.668 -3.105 RESID 269 (L): H 8.467 8.467 8.310 0.157 RESID 270 (E): N 116.861 116.861 118.029 -1.168 RESID 270 (E): C 175.279 175.279 177.590 -2.311 RESID 270 (E): CA 55.082 55.082 58.527 -3.445 RESID 270 (E): CB 27.296 27.296 30.128 -2.832 RESID 270 (E): H 7.785 7.785 7.897 -0.112 RESID 271 (L): N 121.119 121.119 118.623 2.496 RESID 271 (L): C 175.019 175.019 179.004 -3.985 RESID 271 (L): CA 53.793 53.793 55.657 -1.864 RESID 271 (L): CB 39.961 39.961 42.732 -2.771 RESID 271 (L): H 7.873 7.873 7.769 0.104 RESID 272 (I): N 116.835 116.835 122.085 -5.250 RESID 272 (I): C 171.912 171.912 175.634 -3.722 RESID 272 (I): CA 65.106 65.106 67.600 -2.494 RESID 272 (I): CB 33.960 33.960 35.686 -1.726 RESID 272 (I): H 7.517 7.517 7.843 -0.326 RESID 273 (P): C 174.358 174.358 176.482 -2.124 RESID 273 (P): CA 61.682 61.682 63.531 -1.849 RESID 273 (P): CB 28.405 28.405 30.873 -2.468 RESID 274 (Q): N 113.973 113.973 116.942 -2.969 RESID 274 (Q): C 172.799 172.799 176.090 -3.291 RESID 274 (Q): CA 52.980 52.980 54.547 -1.567 RESID 274 (Q): CB 27.888 27.888 29.073 -1.185 RESID 274 (Q): H 7.970 7.970 7.783 0.187 RESID 275 (I): N 117.568 117.568 122.030 -4.462 RESID 275 (I): C 171.154 171.154 175.629 -4.475 RESID 275 (I): CB 35.427 35.427 38.188 -2.761 RESID 275 (I): H 7.324 7.324 7.220 0.104 RESID 279 (Q): C 175.243 175.243 175.297 -0.054 RESID 279 (Q): CB 24.649 24.649 31.067 -6.418 RESID 280 (L): N 119.791 119.791 124.063 -4.272 RESID 280 (L): CA 53.856 53.856 55.343 -1.488 RESID 280 (L): CB 38.819 38.819 43.152 -4.333 RESID 280 (L): H 8.403 8.403 8.851 -0.448 RESID 281 (T): C 172.098 172.098 176.682 -4.584 RESID 281 (T): CA 65.090 65.090 67.302 -2.212 RESID 282 (E): N 119.449 119.449 120.655 -1.206 RESID 282 (E): C 175.603 175.603 178.788 -3.185 RESID 282 (E): CA 56.717 56.717 60.136 -3.419 RESID 282 (E): CB 25.944 25.944 29.313 -3.369 RESID 282 (E): H 7.694 7.694 8.750 -1.056 RESID 283 (E): N 118.293 118.293 118.667 -0.374 RESID 283 (E): C 176.332 176.332 179.016 -2.684 RESID 283 (E): CA 56.514 56.514 59.212 -2.698 RESID 283 (E): CB 26.038 26.038 29.369 -3.331 RESID 283 (E): H 7.737 7.737 8.477 -0.740 RESID 284 (L): N 120.001 120.001 120.317 -0.316 RESID 284 (L): C 175.288 175.288 179.093 -3.805 RESID 284 (L): CA 55.205 55.205 58.118 -2.913 RESID 284 (L): CB 38.787 38.787 41.699 -2.912 RESID 284 (L): H 8.517 8.517 8.290 0.227 RESID 285 (L): N 119.212 119.212 119.449 -0.237 RESID 285 (L): C 177.226 177.226 179.250 -2.024 RESID 285 (L): CA 55.113 55.113 57.994 -2.881 RESID 285 (L): CB 38.109 38.109 41.538 -3.429 RESID 285 (L): H 8.235 8.235 8.269 -0.034 RESID 286 (I): N 121.614 121.614 120.130 1.484 RESID 286 (I): C 175.258 175.258 178.385 -3.127 RESID 286 (I): CA 61.672 61.672 65.769 -4.098 RESID 286 (I): CB 35.367 35.367 37.761 -2.394 RESID 286 (I): H 7.897 7.897 8.016 -0.119 RESID 287 (V): N 120.630 120.630 120.596 0.034 RESID 287 (V): C 175.059 175.059 177.930 -2.871 RESID 287 (V): CA 63.791 63.791 67.235 -3.444 RESID 287 (V): CB 28.050 28.050 31.361 -3.311 RESID 287 (V): H 8.074 8.074 8.426 -0.352 RESID 288 (N): N 118.024 118.024 118.186 -0.162 RESID 288 (N): C 173.553 173.553 177.642 -4.089 RESID 288 (N): CA 54.660 54.660 55.983 -1.323 RESID 288 (N): CB 35.868 35.868 37.607 -1.739 RESID 288 (N): H 8.593 8.593 8.232 0.361 RESID 289 (D): N 119.461 119.461 120.214 -0.753 RESID 289 (D): C 175.722 175.722 178.356 -2.634 RESID 289 (D): CA 54.534 54.534 57.203 -2.669 RESID 289 (D): CB 37.273 37.273 40.205 -2.932 RESID 289 (D): H 8.089 8.089 8.454 -0.365 RESID 290 (N): N 120.079 120.079 119.077 1.002 RESID 290 (N): C 175.732 175.732 177.893 -2.161 RESID 290 (N): CA 52.586 52.586 55.820 -3.234 RESID 290 (N): CB 34.256 34.256 38.235 -3.979 RESID 290 (N): H 8.527 8.527 8.183 0.344 RESID 291 (L): N 123.651 123.651 121.281 2.370 RESID 291 (L): C 172.549 172.549 178.323 -5.774 RESID 291 (L): CA 54.337 54.337 58.211 -3.874 RESID 291 (L): CB 37.917 37.917 41.256 -3.339 RESID 291 (L): H 8.727 8.727 8.585 0.142 RESID 292 (N): N 115.787 115.787 117.333 -1.546 RESID 292 (N): C 175.649 175.649 178.003 -2.354 RESID 292 (N): CA 53.454 53.454 55.958 -2.504 RESID 292 (N): CB 34.488 34.488 37.731 -3.243 RESID 292 (N): H 8.188 8.188 8.070 0.118 RESID 293 (N): N 117.369 117.369 119.695 -2.326 RESID 293 (N): C 174.770 174.770 177.896 -3.126 RESID 293 (N): CA 53.773 53.773 56.126 -2.353 RESID 293 (N): CB 35.711 35.711 38.281 -2.570 RESID 293 (N): H 8.170 8.170 8.233 -0.063 RESID 294 (V): N 119.429 119.429 120.521 -1.092 RESID 294 (V): C 175.183 175.183 178.080 -2.897 RESID 294 (V): CA 62.763 62.763 66.665 -3.902 RESID 294 (V): CB 28.450 28.450 31.672 -3.222 RESID 294 (V): H 7.971 7.971 8.246 -0.275 RESID 295 (F): N 122.716 122.716 118.732 3.984 RESID 295 (F): C 176.583 176.583 178.685 -2.102 RESID 295 (F): CA 55.778 55.778 58.528 -2.750 RESID 295 (F): CB 33.736 33.736 37.642 -3.906 RESID 295 (F): H 8.283 8.283 8.108 0.175 RESID 296 (L): N 122.248 122.248 122.649 -0.401 RESID 296 (L): C 177.263 177.263 178.638 -1.375 RESID 296 (L): CA 55.294 55.294 57.627 -2.333 RESID 296 (L): CB 38.616 38.616 41.794 -3.178 RESID 296 (L): H 7.967 7.967 8.531 -0.564 RESID 297 (R): N 118.949 118.949 118.375 0.574 RESID 297 (R): C 176.485 176.485 178.757 -2.272 RESID 297 (R): CA 56.596 56.596 60.170 -3.574 RESID 297 (R): CB 27.926 27.926 29.896 -1.970 RESID 297 (R): H 7.904 7.904 8.295 -0.391 RESID 298 (H): N 123.600 123.600 118.836 4.764 RESID 298 (H): C 173.310 173.310 176.912 -3.602 RESID 298 (H): CA 56.693 56.693 58.624 -1.931 RESID 298 (H): CB 27.855 27.855 30.316 -2.461 RESID 298 (H): H 9.171 9.171 8.357 0.814 RESID 299 (E): N 120.562 120.562 120.350 0.212 RESID 299 (E): C 176.248 176.248 178.970 -2.722 RESID 299 (E): CA 56.660 56.660 59.266 -2.606 RESID 299 (E): CB 25.956 25.956 29.465 -3.510 RESID 299 (E): H 8.438 8.438 8.293 0.145 RESID 300 (R): N 118.855 118.855 118.637 0.218 RESID 300 (R): C 174.233 174.233 178.035 -3.802 RESID 300 (R): CA 56.507 56.507 59.099 -2.592 RESID 300 (R): CB 26.951 26.951 29.838 -2.887 RESID 300 (R): H 7.625 7.625 8.223 -0.598 RESID 301 (F): N 121.788 121.788 120.461 1.327 RESID 301 (F): C 174.033 174.033 177.060 -3.027 RESID 301 (F): CA 58.511 58.511 61.256 -2.745 RESID 301 (F): CB 37.233 37.233 39.043 -1.810 RESID 301 (F): H 8.105 8.105 7.727 0.378 RESID 302 (E): N 118.112 118.112 118.379 -0.267 RESID 302 (E): C 176.598 176.598 179.113 -2.515 RESID 302 (E): CA 55.181 55.181 59.316 -4.135 RESID 302 (E): CB 27.261 27.261 29.162 -1.901 RESID 302 (E): H 8.614 8.614 8.057 0.557 RESID 303 (R): N 121.081 121.081 118.727 2.354 RESID 303 (R): C 175.930 175.930 178.761 -2.831 RESID 303 (R): CA 56.460 56.460 59.092 -2.632 RESID 303 (R): CB 26.617 26.617 30.210 -3.593 RESID 303 (R): H 8.012 8.012 7.933 0.079 RESID 304 (F): N 118.594 118.594 119.246 -0.652 RESID 304 (F): C 175.389 175.389 178.918 -3.529 RESID 304 (F): CA 56.578 56.578 58.073 -1.495 RESID 304 (F): CB 35.585 35.585 37.784 -2.199 RESID 304 (F): H 8.012 8.012 8.095 -0.083 RESID 305 (R): N 119.679 119.679 119.003 0.676 RESID 305 (R): C 174.217 174.217 177.096 -2.879 RESID 305 (R): CA 56.212 56.212 58.914 -2.702 RESID 305 (R): CB 28.037 28.037 29.956 -1.919 RESID 305 (R): H 8.398 8.398 7.888 0.510 RESID 306 (T): N 106.943 106.943 107.761 -0.818 RESID 306 (T): C 172.481 172.481 174.959 -2.478 RESID 306 (T): CA 58.879 58.879 61.239 -2.360 RESID 306 (T): CB 66.999 66.999 69.002 -2.003 RESID 306 (T): H 7.861 7.861 7.543 0.318 RESID 307 (G): N 110.589 110.589 109.927 0.662 RESID 307 (G): CA 42.848 42.848 45.564 -2.716 RESID 307 (G): H 7.812 7.812 7.616 0.196 RESID 308 (Q): N 120.087 120.087 119.111 0.976 RESID 308 (Q): CA 52.420 52.420 54.151 -1.730 RESID 308 (Q): CB 26.559 26.559 30.593 -4.034 RESID 308 (Q): H 8.107 8.107 8.179 -0.072 N HA C CA CB H RESID 217 (I): 0.845 ----- -3.844 -2.701 -2.525 -0.023 RESID 218 (G): -1.384 ----- -1.814 -2.938 ----- -0.113 RESID 219 (K): 1.220 ----- -3.486 -2.891 -2.073 -0.373 RESID 220 (L): -3.056 ----- -2.639 -3.528 -2.953 -0.566 RESID 221 (R): -1.053 ----- -2.735 -2.265 -3.647 0.427 RESID 222 (S): 0.269 ----- -2.599 -3.159 -3.256 -0.364 RESID 223 (E): 1.770 ----- -2.797 -3.145 -4.970 -0.191 RESID 224 (L): -0.240 ----- -2.210 -3.794 -3.482 0.346 RESID 225 (E): -0.154 ----- -2.339 -3.419 -3.556 -0.233 RESID 226 (M): 0.281 ----- -2.468 -3.996 -2.570 -0.525 RESID 227 (V): 0.084 ----- -2.712 -4.361 -2.583 -0.347 RESID 228 (S): 0.292 ----- -2.584 -2.788 ----- 0.764 RESID 229 (G): 2.024 ----- -3.432 -2.938 ----- -0.022 RESID 230 (N): 1.796 ----- -3.662 -3.184 -2.716 -0.420 RESID 231 (V): -1.569 ----- -3.169 -3.163 -3.178 -0.116 RESID 232 (R): 0.579 ----- -2.937 -3.013 -3.551 0.164 RESID 233 (V): -0.549 ----- -3.803 -2.012 -3.353 -0.407 RESID 234 (M): 0.304 ----- -4.953 -1.794 -2.131 0.364 RESID 235 (S): -4.666 ----- -2.787 -3.595 -2.992 0.320 RESID 236 (E): -1.151 ----- -2.733 -2.961 -3.521 -0.019 RESID 237 (M): -0.966 ----- -4.749 -2.148 -2.326 0.100 RESID 238 (L): -3.207 ----- -3.207 -3.501 -3.216 -0.247 RESID 239 (T): 3.061 ----- -3.953 -3.474 -2.929 -0.114 RESID 240 (E): 0.183 ----- -2.656 -3.014 -1.702 -0.035 RESID 241 (L): -1.713 ----- -2.991 -2.783 -3.307 0.376 RESID 242 (V): 4.930 ----- -1.935 -3.388 -3.040 0.470 RESID 243 (P): ----- ----- -4.190 -2.602 -2.619 ----- RESID 244 (T): -6.997 ----- -3.591 -5.143 -2.765 -1.397 RESID 245 (Q): 0.110 ----- -3.174 -3.021 -2.863 0.200 RESID 246 (A): 0.897 ----- -4.071 -3.294 -3.047 0.146 RESID 247 (E): 0.267 ----- -2.626 -1.563 -3.248 1.069 RESID 248 (P): ----- ----- -1.879 -2.705 -2.878 ----- RESID 249 (A): -1.424 ----- -1.135 -2.815 -2.412 0.305 RESID 250 (D): -0.943 ----- -3.879 -3.284 -2.136 -1.033 RESID 251 (L): -0.555 ----- -2.372 -3.688 -4.041 -0.507 RESID 252 (E): 0.283 ----- -4.024 -3.387 -3.631 0.277 RESID 253 (L): 0.461 ----- -3.913 -3.092 -3.869 -0.669 RESID 254 (L): 0.009 ----- -4.062 -2.980 -2.468 0.161 RESID 255 (Q): -0.399 ----- -2.683 -3.818 -3.608 -0.236 RESID 256 (E): -0.008 ----- -1.823 -3.866 -3.214 -0.106 RESID 257 (L): 3.997 ----- -3.525 -2.246 -2.510 0.845 RESID 258 (N): 1.973 ----- -4.523 -1.158 -2.857 0.485 RESID 259 (R): -2.529 ----- -1.819 -3.043 -2.678 -0.140 RESID 260 (T): -0.495 ----- -2.263 -3.140 -1.935 0.300 RESID 261 (C): -0.318 ----- -2.270 -1.585 -2.601 1.015 RESID 262 (R): 2.060 ----- -2.030 -2.516 -3.412 0.376 RESID 263 (A): 1.622 ----- -1.599 -2.796 -3.691 -0.735 RESID 264 (M): 1.489 ----- -4.194 0.317 -1.839 0.671 RESID 265 (Q): -1.653 ----- -4.683 -3.017 -3.341 0.417 RESID 266 (Q): -1.588 ----- -3.515 -2.803 -3.787 -0.584 RESID 267 (R): -4.453 ----- -2.690 -3.903 -3.325 -0.476 RESID 268 (V): 2.212 ----- -4.734 -1.870 -3.295 0.136 RESID 269 (L): -3.593 ----- -1.258 -2.914 -3.105 0.157 RESID 270 (E): -1.168 ----- -2.311 -3.445 -2.832 -0.112 RESID 271 (L): 2.496 ----- -3.985 -1.864 -2.771 0.104 RESID 272 (I): -5.250 ----- -3.722 -2.494 -1.726 -0.326 RESID 273 (P): ----- ----- -2.124 -1.849 -2.468 ----- RESID 274 (Q): -2.969 ----- -3.291 -1.567 -1.185 0.187 RESID 275 (I): -4.462 ----- -4.475 ----- -2.761 0.104 RESID 279 (Q): ----- ----- -0.054 ----- -6.418 ----- RESID 280 (L): -4.272 ----- ----- -1.488 -4.333 -0.448 RESID 281 (T): ----- ----- -4.584 -2.212 ----- ----- RESID 282 (E): -1.206 ----- -3.185 -3.419 -3.369 -1.056 RESID 283 (E): -0.374 ----- -2.684 -2.698 -3.331 -0.740 RESID 284 (L): -0.316 ----- -3.805 -2.913 -2.912 0.227 RESID 285 (L): -0.237 ----- -2.024 -2.881 -3.429 -0.034 RESID 286 (I): 1.484 ----- -3.127 -4.098 -2.394 -0.119 RESID 287 (V): 0.034 ----- -2.871 -3.444 -3.311 -0.352 RESID 288 (N): -0.162 ----- -4.089 -1.323 -1.739 0.361 RESID 289 (D): -0.753 ----- -2.634 -2.669 -2.932 -0.365 RESID 290 (N): 1.002 ----- -2.161 -3.234 -3.979 0.344 RESID 291 (L): 2.370 ----- -5.774 -3.874 -3.339 0.142 RESID 292 (N): -1.546 ----- -2.354 -2.504 -3.243 0.118 RESID 293 (N): -2.326 ----- -3.126 -2.353 -2.570 -0.063 RESID 294 (V): -1.092 ----- -2.897 -3.902 -3.222 -0.275 RESID 295 (F): 3.984 ----- -2.102 -2.750 -3.906 0.175 RESID 296 (L): -0.401 ----- -1.375 -2.333 -3.178 -0.564 RESID 297 (R): 0.574 ----- -2.272 -3.574 -1.970 -0.391 RESID 298 (H): 4.764 ----- -3.602 -1.931 -2.461 0.814 RESID 299 (E): 0.212 ----- -2.722 -2.606 -3.510 0.145 RESID 300 (R): 0.218 ----- -3.802 -2.592 -2.887 -0.598 RESID 301 (F): 1.327 ----- -3.027 -2.745 -1.810 0.378 RESID 302 (E): -0.267 ----- -2.515 -4.135 -1.901 0.557 RESID 303 (R): 2.354 ----- -2.831 -2.632 -3.593 0.079 RESID 304 (F): -0.652 ----- -3.529 -1.495 -2.199 -0.083 RESID 305 (R): 0.676 ----- -2.879 -2.702 -1.919 0.510 RESID 306 (T): -0.818 ----- -2.478 -2.360 -2.003 0.318 RESID 307 (G): 0.662 ----- ----- -2.716 ----- 0.196 RESID 308 (Q): 0.976 ----- ----- -1.730 -4.034 -0.072 DATA CS_STAT_INFO N RMS: 2.124 ppm Count: 85 Average Difference: 0.203 +/- 2.127 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.170 ppm Count: 87 Average Difference: 3.019 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 2.950 ppm Count: 88 Average Difference: 2.835 +/- 0.818 ppm DATA CS_STAT_INFO CB RMS: 3.069 ppm Count: 85 Average Difference: 2.967 +/- 0.791 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 85 Average Difference: 0.024 +/- 0.469 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.620 -0.488 RESID 216 (Q): C 175.884 175.884 178.403 -2.519 RESID 216 (Q): CA 55.654 55.654 58.761 -3.107 RESID 216 (Q): CB 26.543 26.543 28.331 -1.788 RESID 216 (Q): H 7.722 7.722 8.795 -1.073 RESID 217 (I): N 120.618 120.618 119.771 0.847 RESID 217 (I): C 174.288 174.288 178.211 -3.923 RESID 217 (I): CA 62.109 62.109 64.663 -2.554 RESID 217 (I): CB 34.606 34.606 37.246 -2.640 RESID 217 (I): H 8.234 8.234 8.268 -0.034 RESID 218 (G): N 106.818 106.818 108.287 -1.469 RESID 218 (G): C 174.294 174.294 176.109 -1.815 RESID 218 (G): CA 44.102 44.102 47.068 -2.966 RESID 218 (G): H 8.290 8.290 8.358 -0.068 RESID 219 (K): N 124.168 124.168 122.952 1.216 RESID 219 (K): C 175.103 175.103 178.611 -3.508 RESID 219 (K): CA 56.597 56.597 59.476 -2.879 RESID 219 (K): CB 30.212 30.212 32.286 -2.074 RESID 219 (K): H 7.673 7.673 8.067 -0.394 RESID 220 (L): N 118.471 118.471 121.550 -3.079 RESID 220 (L): C 176.105 176.105 178.721 -2.616 RESID 220 (L): CA 54.509 54.509 58.107 -3.598 RESID 220 (L): CB 38.992 38.992 41.951 -2.959 RESID 220 (L): H 7.737 7.737 8.364 -0.627 RESID 221 (R): N 117.401 117.401 118.431 -1.030 RESID 221 (R): C 176.196 176.196 178.930 -2.734 RESID 221 (R): CA 57.792 57.792 60.064 -2.272 RESID 221 (R): CB 26.422 26.422 30.099 -3.677 RESID 221 (R): H 8.749 8.749 8.342 0.407 RESID 222 (S): N 116.621 116.621 116.283 0.338 RESID 222 (S): C 174.082 174.082 176.720 -2.638 RESID 222 (S): CA 58.582 58.582 61.748 -3.166 RESID 222 (S): CB 59.867 59.867 63.116 -3.249 RESID 222 (S): H 8.074 8.074 8.474 -0.400 RESID 223 (E): N 124.129 124.129 122.089 2.040 RESID 223 (E): C 176.329 176.329 178.979 -2.650 RESID 223 (E): CA 56.112 56.112 59.416 -3.304 RESID 223 (E): CB 24.713 24.713 29.726 -5.013 RESID 223 (E): H 7.933 7.933 8.107 -0.174 RESID 224 (L): N 121.246 121.246 121.467 -0.221 RESID 224 (L): C 176.161 176.161 178.404 -2.243 RESID 224 (L): CA 54.763 54.763 58.525 -3.762 RESID 224 (L): CB 38.424 38.424 41.840 -3.416 RESID 224 (L): H 8.896 8.896 8.540 0.356 RESID 225 (E): N 119.105 119.105 119.354 -0.249 RESID 225 (E): C 176.838 176.838 179.198 -2.360 RESID 225 (E): CA 56.181 56.181 59.658 -3.477 RESID 225 (E): CB 25.904 25.904 29.447 -3.543 RESID 225 (E): H 7.945 7.945 8.249 -0.304 RESID 226 (M): N 119.662 119.662 119.059 0.603 RESID 226 (M): C 176.072 176.072 178.637 -2.565 RESID 226 (M): CA 55.788 55.788 59.632 -3.844 RESID 226 (M): CB 30.023 30.023 32.640 -2.617 RESID 226 (M): H 7.536 7.536 7.884 -0.348 RESID 227 (V): N 119.981 119.981 120.072 -0.091 RESID 227 (V): C 175.285 175.285 177.877 -2.592 RESID 227 (V): CA 62.618 62.618 66.868 -4.250 RESID 227 (V): CB 28.816 28.816 31.389 -2.573 RESID 227 (V): H 7.900 7.900 8.396 -0.496 RESID 228 (S): N 115.349 115.349 115.418 -0.069 RESID 228 (S): C 174.318 174.318 176.768 -2.450 RESID 228 (S): CA 59.142 59.142 61.705 -2.563 RESID 228 (S): H 8.856 8.856 8.382 0.474 RESID 229 (G): N 111.327 111.327 108.683 2.644 RESID 229 (G): C 172.592 172.592 175.975 -3.383 RESID 229 (G): CA 44.426 44.426 47.274 -2.848 RESID 229 (G): H 8.597 8.597 8.369 0.228 RESID 230 (N): N 122.800 122.800 121.027 1.773 RESID 230 (N): C 174.260 174.260 177.900 -3.640 RESID 230 (N): CA 52.423 52.423 55.602 -3.179 RESID 230 (N): CB 35.372 35.372 38.113 -2.741 RESID 230 (N): H 7.687 7.687 8.052 -0.365 RESID 231 (V): N 119.849 119.849 121.350 -1.501 RESID 231 (V): C 174.278 174.278 177.385 -3.107 RESID 231 (V): CA 63.781 63.781 66.970 -3.189 RESID 231 (V): CB 28.381 28.381 31.572 -3.191 RESID 231 (V): H 8.249 8.249 8.560 -0.311 RESID 232 (R): N 120.982 120.982 120.394 0.588 RESID 232 (R): C 175.510 175.510 178.398 -2.888 RESID 232 (R): CA 56.964 56.964 59.959 -2.995 RESID 232 (R): CB 26.517 26.517 30.070 -3.553 RESID 232 (R): H 8.298 8.298 7.930 0.368 RESID 233 (V): N 118.982 118.982 119.572 -0.590 RESID 233 (V): C 174.662 174.662 178.373 -3.711 RESID 233 (V): CA 64.349 64.349 66.367 -2.018 RESID 233 (V): CB 28.358 28.358 31.691 -3.333 RESID 233 (V): H 7.689 7.689 8.044 -0.355 RESID 234 (M): N 118.900 118.900 118.686 0.214 RESID 234 (M): C 174.108 174.108 178.723 -4.615 RESID 234 (M): CA 57.603 57.603 59.439 -1.836 RESID 234 (M): CB 30.073 30.073 31.722 -1.649 RESID 234 (M): H 8.504 8.504 8.270 0.234 RESID 235 (S): N 111.867 111.867 115.712 -3.845 RESID 235 (S): C 174.226 174.226 176.980 -2.754 RESID 235 (S): CA 58.325 58.325 62.121 -3.796 RESID 235 (S): CB 60.022 60.022 63.078 -3.056 RESID 235 (S): H 8.875 8.875 8.303 0.572 RESID 236 (E): N 120.993 120.993 122.004 -1.011 RESID 236 (E): C 176.365 176.365 179.206 -2.841 RESID 236 (E): CA 56.471 56.471 59.471 -3.001 RESID 236 (E): CB 26.050 26.050 29.605 -3.555 RESID 236 (E): H 8.325 8.325 8.203 0.122 RESID 237 (M): N 118.424 118.424 119.081 -0.657 RESID 237 (M): C 173.979 173.979 178.990 -5.011 RESID 237 (M): CA 57.773 57.773 59.588 -1.815 RESID 237 (M): CB 30.488 30.488 32.890 -2.402 RESID 237 (M): H 8.497 8.497 8.437 0.060 RESID 238 (L): N 115.493 115.493 119.579 -4.086 RESID 238 (L): C 175.229 175.229 177.825 -2.596 RESID 238 (L): CA 53.967 53.967 57.602 -3.635 RESID 238 (L): CB 38.498 38.498 41.510 -3.012 RESID 238 (L): H 8.065 8.065 8.446 -0.381 RESID 239 (T): N 115.280 115.280 113.123 2.157 RESID 239 (T): C 172.074 172.074 176.149 -4.075 RESID 239 (T): CA 62.017 62.017 66.103 -4.086 RESID 239 (T): CB 66.183 66.183 69.212 -3.029 RESID 239 (T): H 7.786 7.786 8.173 -0.387 RESID 240 (E): N 119.535 119.535 119.915 -0.380 RESID 240 (E): C 174.572 174.572 177.272 -2.700 RESID 240 (E): CA 54.950 54.950 57.902 -2.952 RESID 240 (E): CB 28.573 28.573 29.988 -1.415 RESID 240 (E): H 7.950 7.950 7.764 0.186 RESID 241 (L): N 118.830 118.830 120.087 -1.257 RESID 241 (L): C 173.195 173.195 176.138 -2.943 RESID 241 (L): CA 51.771 51.771 55.237 -3.466 RESID 241 (L): CB 39.853 39.853 42.438 -2.585 RESID 241 (L): H 8.200 8.200 7.749 0.451 RESID 242 (V): N 125.438 125.438 122.755 2.683 RESID 242 (V): C 174.010 174.010 176.062 -2.052 RESID 242 (V): CA 56.878 56.878 60.983 -4.105 RESID 242 (V): CB 29.360 29.360 32.153 -2.793 RESID 242 (V): H 8.681 8.681 8.340 0.341 RESID 243 (P): C 174.062 174.062 177.741 -3.679 RESID 243 (P): CA 63.189 63.189 65.580 -2.391 RESID 243 (P): CB 28.862 28.862 31.759 -2.897 RESID 244 (T): N 100.600 100.600 105.516 -4.916 RESID 244 (T): C 171.681 171.681 174.774 -3.093 RESID 244 (T): CA 59.255 59.255 62.973 -3.718 RESID 244 (T): CB 65.590 65.590 68.802 -3.212 RESID 244 (T): H 6.989 6.989 8.199 -1.210 RESID 245 (Q): N 119.040 119.040 119.143 -0.103 RESID 245 (Q): C 172.144 172.144 174.900 -2.756 RESID 245 (Q): CA 51.589 51.589 54.946 -3.357 RESID 245 (Q): CB 27.300 27.300 30.564 -3.264 RESID 245 (Q): H 7.760 7.760 7.550 0.210 RESID 246 (A): N 124.145 124.145 122.526 1.619 RESID 246 (A): C 173.618 173.618 177.334 -3.716 RESID 246 (A): CA 49.243 49.243 51.700 -2.457 RESID 246 (A): CB 16.319 16.319 19.493 -3.174 RESID 246 (A): H 7.396 7.396 7.629 -0.233 RESID 247 (E): N 124.137 124.137 125.516 -1.379 RESID 247 (E): C 172.922 172.922 176.254 -3.332 RESID 247 (E): CA 51.813 51.813 53.388 -1.575 RESID 247 (E): CB 25.936 25.936 30.151 -4.215 RESID 247 (E): H 9.570 9.570 8.555 1.015 RESID 248 (P): C 175.691 175.691 177.855 -2.164 RESID 248 (P): CA 63.398 63.398 65.349 -1.951 RESID 248 (P): CB 28.855 28.855 31.682 -2.827 RESID 249 (A): N 118.344 118.344 121.911 -3.567 RESID 249 (A): C 178.040 178.040 179.500 -1.460 RESID 249 (A): CA 52.281 52.281 55.216 -2.935 RESID 249 (A): CB 15.317 15.317 17.725 -2.408 RESID 249 (A): H 8.887 8.887 8.361 0.526 RESID 250 (D): N 118.303 118.303 119.082 -0.779 RESID 250 (D): C 174.875 174.875 178.684 -3.809 RESID 250 (D): CA 53.880 53.880 57.052 -3.172 RESID 250 (D): CB 38.062 38.062 40.181 -2.119 RESID 250 (D): H 7.302 7.302 8.408 -1.106 RESID 251 (L): N 119.787 119.787 120.355 -0.568 RESID 251 (L): C 176.701 176.701 179.005 -2.304 RESID 251 (L): CA 54.573 54.573 58.282 -3.709 RESID 251 (L): CB 37.799 37.799 41.806 -4.007 RESID 251 (L): H 7.909 7.909 8.301 -0.392 RESID 252 (E): N 120.267 120.267 119.764 0.503 RESID 252 (E): C 175.517 175.517 179.506 -3.989 RESID 252 (E): CA 56.046 56.046 59.399 -3.353 RESID 252 (E): CB 25.980 25.980 29.596 -3.616 RESID 252 (E): H 8.501 8.501 8.185 0.316 RESID 253 (L): N 121.018 121.018 120.488 0.530 RESID 253 (L): C 175.463 175.463 179.400 -3.937 RESID 253 (L): CA 54.798 54.798 57.845 -3.047 RESID 253 (L): CB 37.980 37.980 41.821 -3.841 RESID 253 (L): H 7.546 7.546 8.067 -0.521 RESID 254 (L): N 119.271 119.271 119.195 0.076 RESID 254 (L): C 175.535 175.535 179.484 -3.949 RESID 254 (L): CA 55.245 55.245 58.216 -2.971 RESID 254 (L): CB 39.127 39.127 41.535 -2.408 RESID 254 (L): H 8.420 8.420 8.410 0.010 RESID 255 (Q): N 117.933 117.933 118.383 -0.450 RESID 255 (Q): C 176.052 176.052 178.723 -2.671 RESID 255 (Q): CA 55.779 55.779 59.623 -3.844 RESID 255 (Q): CB 25.056 25.056 28.604 -3.548 RESID 255 (Q): H 8.158 8.158 8.339 -0.181 RESID 256 (E): N 120.823 120.823 120.738 0.085 RESID 256 (E): C 177.433 177.433 179.294 -1.861 RESID 256 (E): CA 55.639 55.639 59.488 -3.849 RESID 256 (E): CB 26.331 26.331 29.557 -3.226 RESID 256 (E): H 8.216 8.216 8.176 0.040 RESID 257 (L): N 123.818 123.818 119.920 3.898 RESID 257 (L): C 175.261 175.261 178.690 -3.429 RESID 257 (L): CA 55.548 55.548 57.941 -2.393 RESID 257 (L): CB 39.017 39.017 41.456 -2.439 RESID 257 (L): H 9.221 9.221 8.496 0.725 RESID 258 (N): N 119.504 119.504 118.351 1.153 RESID 258 (N): C 173.052 173.052 177.821 -4.769 RESID 258 (N): CA 55.145 55.145 56.828 -1.683 RESID 258 (N): CB 35.879 35.879 38.983 -3.104 RESID 258 (N): H 8.840 8.840 8.557 0.283 RESID 259 (R): N 117.032 117.032 119.781 -2.749 RESID 259 (R): C 176.967 176.967 178.772 -1.805 RESID 259 (R): CA 57.059 57.059 60.007 -2.948 RESID 259 (R): CB 27.532 27.532 30.200 -2.668 RESID 259 (R): H 8.217 8.217 8.346 -0.129 RESID 260 (T): N 116.860 116.860 117.480 -0.620 RESID 260 (T): C 174.260 174.260 176.538 -2.278 RESID 260 (T): CA 63.942 63.942 67.181 -3.239 RESID 260 (T): CB 66.428 66.428 68.422 -1.994 RESID 260 (T): H 8.516 8.516 8.261 0.255 RESID 261 (C): N 119.944 119.944 119.899 0.045 RESID 261 (C): C 174.424 174.424 176.710 -2.286 RESID 261 (C): CA 61.954 61.954 62.948 -0.994 RESID 261 (C): CB 23.613 23.613 26.052 -2.438 RESID 261 (C): H 9.419 9.419 8.363 1.056 RESID 262 (R): N 122.987 122.987 121.836 1.151 RESID 262 (R): C 176.031 176.031 178.066 -2.035 RESID 262 (R): CA 56.406 56.406 58.666 -2.260 RESID 262 (R): CB 26.096 26.096 29.650 -3.554 RESID 262 (R): H 8.858 8.858 8.449 0.409 RESID 263 (A): N 124.452 124.452 122.319 2.133 RESID 263 (A): C 178.320 178.320 180.014 -1.694 RESID 263 (A): CA 52.209 52.209 55.018 -2.809 RESID 263 (A): CB 14.774 14.774 18.404 -3.630 RESID 263 (A): H 7.541 7.541 8.131 -0.590 RESID 264 (M): N 118.621 118.621 117.544 1.077 RESID 264 (M): C 174.346 174.346 178.368 -4.022 RESID 264 (M): CA 57.217 57.217 59.284 -2.067 RESID 264 (M): CB 29.131 29.131 32.538 -3.407 RESID 264 (M): H 9.019 9.019 8.283 0.736 RESID 265 (Q): N 119.286 119.286 119.919 -0.633 RESID 265 (Q): C 173.685 173.685 178.204 -4.519 RESID 265 (Q): CA 56.680 56.680 59.538 -2.858 RESID 265 (Q): CB 25.289 25.289 28.461 -3.172 RESID 265 (Q): H 9.002 9.002 8.523 0.479 RESID 266 (Q): N 117.191 117.191 118.701 -1.510 RESID 266 (Q): C 175.243 175.243 178.723 -3.480 RESID 266 (Q): CA 56.238 56.238 59.040 -2.802 RESID 266 (Q): CB 24.736 24.736 28.514 -3.778 RESID 266 (Q): H 7.659 7.659 8.173 -0.514 RESID 267 (R): N 115.138 115.138 119.712 -4.574 RESID 267 (R): C 176.405 176.405 179.029 -2.624 RESID 267 (R): CA 55.376 55.376 59.287 -3.911 RESID 267 (R): CB 26.969 26.969 30.312 -3.343 RESID 267 (R): H 7.364 7.364 7.780 -0.416 RESID 268 (V): N 122.369 122.369 119.840 2.529 RESID 268 (V): C 173.947 173.947 178.703 -4.756 RESID 268 (V): CA 64.595 64.595 66.366 -1.771 RESID 268 (V): CB 28.647 28.647 31.997 -3.350 RESID 268 (V): H 8.437 8.437 8.353 0.084 RESID 269 (L): N 117.363 117.363 120.473 -3.110 RESID 269 (L): C 177.233 177.233 179.439 -2.206 RESID 269 (L): CA 54.760 54.760 57.932 -3.172 RESID 269 (L): CB 38.563 38.563 41.570 -3.007 RESID 269 (L): H 8.467 8.467 8.380 0.087 RESID 270 (E): N 116.861 116.861 118.746 -1.885 RESID 270 (E): C 175.279 175.279 177.744 -2.465 RESID 270 (E): CA 55.082 55.082 58.818 -3.736 RESID 270 (E): CB 27.296 27.296 29.683 -2.387 RESID 270 (E): H 7.785 7.785 8.018 -0.233 RESID 271 (L): N 121.119 121.119 118.047 3.072 RESID 271 (L): C 175.019 175.019 177.346 -2.327 RESID 271 (L): CA 53.793 53.793 55.100 -1.307 RESID 271 (L): CB 39.961 39.961 42.483 -2.522 RESID 271 (L): H 7.873 7.873 7.660 0.213 RESID 272 (I): N 116.835 116.835 120.081 -3.246 RESID 272 (I): C 171.912 171.912 176.482 -4.570 RESID 272 (I): CA 65.106 65.106 66.801 -1.695 RESID 272 (I): CB 33.960 33.960 36.313 -2.353 RESID 272 (I): H 7.517 7.517 7.324 0.193 RESID 273 (P): C 174.358 174.358 176.885 -2.527 RESID 273 (P): CA 61.682 61.682 63.941 -2.259 RESID 273 (P): CB 28.405 28.405 31.347 -2.942 RESID 274 (Q): N 113.973 113.973 116.587 -2.614 RESID 274 (Q): C 172.799 172.799 175.866 -3.067 RESID 274 (Q): CA 52.980 52.980 55.480 -2.500 RESID 274 (Q): CB 27.888 27.888 28.439 -0.551 RESID 274 (Q): H 7.970 7.970 8.296 -0.326 RESID 275 (I): N 117.568 117.568 121.786 -4.218 RESID 275 (I): C 171.154 171.154 175.591 -4.437 RESID 275 (I): CB 35.427 35.427 38.146 -2.719 RESID 275 (I): H 7.324 7.324 7.258 0.066 RESID 279 (Q): C 175.243 175.243 174.967 0.276 RESID 279 (Q): CB 24.649 24.649 30.845 -6.196 RESID 280 (L): N 119.791 119.791 123.113 -3.322 RESID 280 (L): CA 53.856 53.856 55.361 -1.505 RESID 280 (L): CB 38.819 38.819 43.092 -4.272 RESID 280 (L): H 8.403 8.403 8.533 -0.130 RESID 281 (T): C 172.098 172.098 176.674 -4.576 RESID 281 (T): CA 65.090 65.090 67.233 -2.143 RESID 282 (E): N 119.449 119.449 120.694 -1.245 RESID 282 (E): C 175.603 175.603 178.796 -3.193 RESID 282 (E): CA 56.717 56.717 60.135 -3.418 RESID 282 (E): CB 25.944 25.944 29.315 -3.371 RESID 282 (E): H 7.694 7.694 8.745 -1.051 RESID 283 (E): N 118.293 118.293 118.678 -0.385 RESID 283 (E): C 176.332 176.332 179.014 -2.682 RESID 283 (E): CA 56.514 56.514 59.235 -2.721 RESID 283 (E): CB 26.038 26.038 29.360 -3.322 RESID 283 (E): H 7.737 7.737 8.468 -0.731 RESID 284 (L): N 120.001 120.001 120.220 -0.219 RESID 284 (L): C 175.288 175.288 179.135 -3.847 RESID 284 (L): CA 55.205 55.205 58.151 -2.946 RESID 284 (L): CB 38.787 38.787 41.709 -2.922 RESID 284 (L): H 8.517 8.517 8.249 0.268 RESID 285 (L): N 119.212 119.212 119.335 -0.123 RESID 285 (L): C 177.226 177.226 179.278 -2.052 RESID 285 (L): CA 55.113 55.113 57.980 -2.867 RESID 285 (L): CB 38.109 38.109 41.548 -3.439 RESID 285 (L): H 8.235 8.235 8.322 -0.087 RESID 286 (I): N 121.614 121.614 120.136 1.478 RESID 286 (I): C 175.258 175.258 178.366 -3.108 RESID 286 (I): CA 61.672 61.672 65.810 -4.138 RESID 286 (I): CB 35.367 35.367 37.758 -2.391 RESID 286 (I): H 7.897 7.897 8.038 -0.141 RESID 287 (V): N 120.630 120.630 120.562 0.068 RESID 287 (V): C 175.059 175.059 177.937 -2.878 RESID 287 (V): CA 63.791 63.791 67.256 -3.465 RESID 287 (V): CB 28.050 28.050 31.371 -3.321 RESID 287 (V): H 8.074 8.074 8.451 -0.377 RESID 288 (N): N 118.024 118.024 118.162 -0.138 RESID 288 (N): C 173.553 173.553 177.659 -4.106 RESID 288 (N): CA 54.660 54.660 55.986 -1.327 RESID 288 (N): CB 35.868 35.868 37.620 -1.752 RESID 288 (N): H 8.593 8.593 8.175 0.418 RESID 289 (D): N 119.461 119.461 120.224 -0.763 RESID 289 (D): C 175.722 175.722 178.349 -2.627 RESID 289 (D): CA 54.534 54.534 57.221 -2.687 RESID 289 (D): CB 37.273 37.273 40.207 -2.934 RESID 289 (D): H 8.089 8.089 8.448 -0.359 RESID 290 (N): N 120.079 120.079 119.071 1.008 RESID 290 (N): C 175.732 175.732 177.900 -2.168 RESID 290 (N): CA 52.586 52.586 55.805 -3.219 RESID 290 (N): CB 34.256 34.256 38.242 -3.986 RESID 290 (N): H 8.527 8.527 8.179 0.348 RESID 291 (L): N 123.651 123.651 121.269 2.382 RESID 291 (L): C 172.549 172.549 178.424 -5.875 RESID 291 (L): CA 54.337 54.337 58.234 -3.897 RESID 291 (L): CB 37.917 37.917 41.302 -3.385 RESID 291 (L): H 8.727 8.727 8.597 0.130 RESID 292 (N): N 115.787 115.787 117.374 -1.587 RESID 292 (N): C 175.649 175.649 178.023 -2.374 RESID 292 (N): CA 53.454 53.454 55.968 -2.514 RESID 292 (N): CB 34.488 34.488 37.767 -3.279 RESID 292 (N): H 8.188 8.188 8.076 0.112 RESID 293 (N): N 117.369 117.369 119.688 -2.319 RESID 293 (N): C 174.770 174.770 177.906 -3.136 RESID 293 (N): CA 53.773 53.773 56.111 -2.338 RESID 293 (N): CB 35.711 35.711 38.297 -2.586 RESID 293 (N): H 8.170 8.170 8.244 -0.074 RESID 294 (V): N 119.429 119.429 120.520 -1.091 RESID 294 (V): C 175.183 175.183 178.082 -2.899 RESID 294 (V): CA 62.763 62.763 66.806 -4.043 RESID 294 (V): CB 28.450 28.450 31.716 -3.266 RESID 294 (V): H 7.971 7.971 8.311 -0.340 RESID 295 (F): N 122.716 122.716 118.021 4.695 RESID 295 (F): C 176.583 176.583 178.640 -2.057 RESID 295 (F): CA 55.778 55.778 58.390 -2.612 RESID 295 (F): CB 33.736 33.736 37.658 -3.922 RESID 295 (F): H 8.283 8.283 7.939 0.344 RESID 296 (L): N 122.248 122.248 123.046 -0.798 RESID 296 (L): C 177.263 177.263 178.591 -1.328 RESID 296 (L): CA 55.294 55.294 57.892 -2.598 RESID 296 (L): CB 38.616 38.616 41.820 -3.204 RESID 296 (L): H 7.967 7.967 8.676 -0.709 RESID 297 (R): N 118.949 118.949 118.430 0.519 RESID 297 (R): C 176.485 176.485 178.649 -2.164 RESID 297 (R): CA 56.596 56.596 60.184 -3.587 RESID 297 (R): CB 27.926 27.926 29.893 -1.967 RESID 297 (R): H 7.904 7.904 8.317 -0.413 RESID 298 (H): N 123.600 123.600 119.997 3.603 RESID 298 (H): C 173.310 173.310 177.280 -3.970 RESID 298 (H): CA 56.693 56.693 59.285 -2.591 RESID 298 (H): CB 27.855 27.855 30.192 -2.337 RESID 298 (H): H 9.171 9.171 8.508 0.663 RESID 299 (E): N 120.562 120.562 119.649 0.913 RESID 299 (E): C 176.248 176.248 179.217 -2.969 RESID 299 (E): CA 56.660 56.660 59.267 -2.607 RESID 299 (E): CB 25.956 25.956 29.574 -3.618 RESID 299 (E): H 8.438 8.438 8.167 0.271 RESID 300 (R): N 118.855 118.855 118.995 -0.140 RESID 300 (R): C 174.233 174.233 178.840 -4.607 RESID 300 (R): CA 56.507 56.507 59.488 -2.981 RESID 300 (R): CB 26.951 26.951 30.214 -3.263 RESID 300 (R): H 7.625 7.625 8.390 -0.765 RESID 301 (F): N 121.788 121.788 121.954 -0.166 RESID 301 (F): C 174.033 174.033 177.064 -3.031 RESID 301 (F): CA 58.511 58.511 61.551 -3.041 RESID 301 (F): CB 37.233 37.233 38.993 -1.760 RESID 301 (F): H 8.105 8.105 8.706 -0.601 RESID 302 (E): N 118.112 118.112 118.583 -0.471 RESID 302 (E): C 176.598 176.598 179.203 -2.605 RESID 302 (E): CA 55.181 55.181 59.225 -4.044 RESID 302 (E): CB 27.261 27.261 29.194 -1.933 RESID 302 (E): H 8.614 8.614 8.102 0.512 RESID 303 (R): N 121.081 121.081 119.366 1.715 RESID 303 (R): C 175.930 175.930 178.670 -2.740 RESID 303 (R): CA 56.460 56.460 59.106 -2.646 RESID 303 (R): CB 26.617 26.617 30.358 -3.741 RESID 303 (R): H 8.012 8.012 8.189 -0.177 RESID 304 (F): N 118.594 118.594 122.047 -3.453 RESID 304 (F): C 175.389 175.389 178.334 -2.945 RESID 304 (F): CA 56.578 56.578 59.289 -2.711 RESID 304 (F): CB 35.585 35.585 38.457 -2.872 RESID 304 (F): H 8.012 8.012 8.530 -0.518 RESID 305 (R): N 119.679 119.679 118.480 1.199 RESID 305 (R): C 174.217 174.217 177.110 -2.893 RESID 305 (R): CA 56.212 56.212 58.823 -2.611 RESID 305 (R): CB 28.037 28.037 29.931 -1.894 RESID 305 (R): H 8.398 8.398 7.991 0.407 RESID 306 (T): N 106.943 106.943 107.734 -0.791 RESID 306 (T): C 172.481 172.481 175.020 -2.539 RESID 306 (T): CA 58.879 58.879 61.255 -2.376 RESID 306 (T): CB 66.999 66.999 68.972 -1.973 RESID 306 (T): H 7.861 7.861 7.610 0.251 RESID 307 (G): N 110.589 110.589 109.995 0.594 RESID 307 (G): CA 42.848 42.848 45.605 -2.757 RESID 307 (G): H 7.812 7.812 7.863 -0.051 RESID 308 (Q): N 120.087 120.087 119.013 1.074 RESID 308 (Q): CA 52.420 52.420 54.037 -1.617 RESID 308 (Q): CB 26.559 26.559 30.747 -4.188 RESID 308 (Q): H 8.107 8.107 8.158 -0.051 N HA C CA CB H RESID 217 (I): 0.847 ----- -3.923 -2.554 -2.640 -0.034 RESID 218 (G): -1.469 ----- -1.815 -2.966 ----- -0.068 RESID 219 (K): 1.216 ----- -3.508 -2.879 -2.074 -0.394 RESID 220 (L): -3.079 ----- -2.616 -3.598 -2.959 -0.627 RESID 221 (R): -1.030 ----- -2.734 -2.272 -3.677 0.407 RESID 222 (S): 0.338 ----- -2.638 -3.166 -3.249 -0.400 RESID 223 (E): 2.040 ----- -2.650 -3.304 -5.013 -0.174 RESID 224 (L): -0.221 ----- -2.243 -3.762 -3.416 0.356 RESID 225 (E): -0.249 ----- -2.360 -3.477 -3.543 -0.304 RESID 226 (M): 0.603 ----- -2.565 -3.844 -2.617 -0.348 RESID 227 (V): -0.091 ----- -2.592 -4.250 -2.573 -0.496 RESID 228 (S): -0.069 ----- -2.450 -2.563 ----- 0.474 RESID 229 (G): 2.644 ----- -3.383 -2.848 ----- 0.228 RESID 230 (N): 1.773 ----- -3.640 -3.179 -2.741 -0.365 RESID 231 (V): -1.501 ----- -3.107 -3.189 -3.191 -0.311 RESID 232 (R): 0.588 ----- -2.888 -2.995 -3.553 0.368 RESID 233 (V): -0.590 ----- -3.711 -2.018 -3.333 -0.355 RESID 234 (M): 0.214 ----- -4.615 -1.836 -1.649 0.234 RESID 235 (S): -3.845 ----- -2.754 -3.796 -3.056 0.572 RESID 236 (E): -1.011 ----- -2.841 -3.001 -3.555 0.122 RESID 237 (M): -0.657 ----- -5.011 -1.815 -2.402 0.060 RESID 238 (L): -4.086 ----- -2.596 -3.635 -3.012 -0.381 RESID 239 (T): 2.157 ----- -4.075 -4.086 -3.029 -0.387 RESID 240 (E): -0.380 ----- -2.700 -2.952 -1.415 0.186 RESID 241 (L): -1.257 ----- -2.943 -3.466 -2.585 0.451 RESID 242 (V): 2.683 ----- -2.052 -4.105 -2.793 0.341 RESID 243 (P): ----- ----- -3.679 -2.391 -2.897 ----- RESID 244 (T): -4.916 ----- -3.093 -3.718 -3.212 -1.210 RESID 245 (Q): -0.103 ----- -2.756 -3.357 -3.264 0.210 RESID 246 (A): 1.619 ----- -3.716 -2.457 -3.174 -0.233 RESID 247 (E): -1.379 ----- -3.332 -1.575 -4.215 1.015 RESID 248 (P): ----- ----- -2.164 -1.951 -2.827 ----- RESID 249 (A): -3.567 ----- -1.460 -2.935 -2.408 0.526 RESID 250 (D): -0.779 ----- -3.809 -3.172 -2.119 -1.106 RESID 251 (L): -0.568 ----- -2.304 -3.709 -4.007 -0.392 RESID 252 (E): 0.503 ----- -3.989 -3.353 -3.616 0.316 RESID 253 (L): 0.530 ----- -3.937 -3.047 -3.841 -0.521 RESID 254 (L): 0.076 ----- -3.949 -2.971 -2.408 0.010 RESID 255 (Q): -0.450 ----- -2.671 -3.844 -3.548 -0.181 RESID 256 (E): 0.085 ----- -1.861 -3.849 -3.226 0.040 RESID 257 (L): 3.898 ----- -3.429 -2.393 -2.439 0.725 RESID 258 (N): 1.153 ----- -4.769 -1.683 -3.104 0.283 RESID 259 (R): -2.749 ----- -1.805 -2.948 -2.668 -0.129 RESID 260 (T): -0.620 ----- -2.278 -3.239 -1.994 0.255 RESID 261 (C): 0.045 ----- -2.286 -0.994 -2.438 1.056 RESID 262 (R): 1.151 ----- -2.035 -2.260 -3.554 0.409 RESID 263 (A): 2.133 ----- -1.694 -2.809 -3.630 -0.590 RESID 264 (M): 1.077 ----- -4.022 -2.067 -3.407 0.736 RESID 265 (Q): -0.633 ----- -4.519 -2.858 -3.172 0.479 RESID 266 (Q): -1.510 ----- -3.480 -2.802 -3.778 -0.514 RESID 267 (R): -4.574 ----- -2.624 -3.911 -3.343 -0.416 RESID 268 (V): 2.529 ----- -4.756 -1.771 -3.350 0.084 RESID 269 (L): -3.110 ----- -2.206 -3.172 -3.007 0.087 RESID 270 (E): -1.885 ----- -2.465 -3.736 -2.387 -0.233 RESID 271 (L): 3.072 ----- -2.327 -1.307 -2.522 0.213 RESID 272 (I): -3.246 ----- -4.570 -1.695 -2.353 0.193 RESID 273 (P): ----- ----- -2.527 -2.259 -2.942 ----- RESID 274 (Q): -2.614 ----- -3.067 -2.500 -0.551 -0.326 RESID 275 (I): -4.218 ----- -4.437 ----- -2.719 0.066 RESID 279 (Q): ----- ----- 0.276 ----- -6.196 ----- RESID 280 (L): -3.322 ----- ----- -1.505 -4.272 -0.130 RESID 281 (T): ----- ----- -4.576 -2.143 ----- ----- RESID 282 (E): -1.245 ----- -3.193 -3.418 -3.371 -1.051 RESID 283 (E): -0.385 ----- -2.682 -2.721 -3.322 -0.731 RESID 284 (L): -0.219 ----- -3.847 -2.946 -2.922 0.268 RESID 285 (L): -0.123 ----- -2.052 -2.867 -3.439 -0.087 RESID 286 (I): 1.478 ----- -3.108 -4.138 -2.391 -0.141 RESID 287 (V): 0.068 ----- -2.878 -3.465 -3.321 -0.377 RESID 288 (N): -0.138 ----- -4.106 -1.327 -1.752 0.418 RESID 289 (D): -0.763 ----- -2.627 -2.687 -2.934 -0.359 RESID 290 (N): 1.008 ----- -2.168 -3.219 -3.986 0.348 RESID 291 (L): 2.382 ----- -5.875 -3.897 -3.385 0.130 RESID 292 (N): -1.587 ----- -2.374 -2.514 -3.279 0.112 RESID 293 (N): -2.319 ----- -3.136 -2.338 -2.586 -0.074 RESID 294 (V): -1.091 ----- -2.899 -4.043 -3.266 -0.340 RESID 295 (F): 4.695 ----- -2.057 -2.612 -3.922 0.344 RESID 296 (L): -0.798 ----- -1.328 -2.598 -3.204 -0.709 RESID 297 (R): 0.519 ----- -2.164 -3.587 -1.967 -0.413 RESID 298 (H): 3.603 ----- -3.970 -2.591 -2.337 0.663 RESID 299 (E): 0.913 ----- -2.969 -2.607 -3.618 0.271 RESID 300 (R): -0.140 ----- -4.607 -2.981 -3.263 -0.765 RESID 301 (F): -0.166 ----- -3.031 -3.041 -1.760 -0.601 RESID 302 (E): -0.471 ----- -2.605 -4.044 -1.933 0.512 RESID 303 (R): 1.715 ----- -2.740 -2.646 -3.741 -0.177 RESID 304 (F): -3.453 ----- -2.945 -2.711 -2.872 -0.518 RESID 305 (R): 1.199 ----- -2.893 -2.611 -1.894 0.407 RESID 306 (T): -0.791 ----- -2.539 -2.376 -1.973 0.251 RESID 307 (G): 0.594 ----- ----- -2.757 ----- -0.051 RESID 308 (Q): 1.074 ----- ----- -1.617 -4.188 -0.051 DATA CS_STAT_INFO N RMS: 1.967 ppm Count: 85 Average Difference: 0.256 +/- 1.962 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.161 ppm Count: 87 Average Difference: 3.012 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 2.973 ppm Count: 88 Average Difference: 2.880 +/- 0.745 ppm DATA CS_STAT_INFO CB RMS: 3.107 ppm Count: 85 Average Difference: 3.001 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 85 Average Difference: 0.046 +/- 0.466 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.603 -0.471 RESID 216 (Q): C 175.884 175.884 178.382 -2.498 RESID 216 (Q): CA 55.654 55.654 58.733 -3.079 RESID 216 (Q): CB 26.543 26.543 28.316 -1.773 RESID 216 (Q): H 7.722 7.722 8.791 -1.069 RESID 217 (I): N 120.618 120.618 119.789 0.829 RESID 217 (I): C 174.288 174.288 178.137 -3.849 RESID 217 (I): CA 62.109 62.109 64.808 -2.699 RESID 217 (I): CB 34.606 34.606 37.136 -2.530 RESID 217 (I): H 8.234 8.234 8.254 -0.020 RESID 218 (G): N 106.818 106.818 108.194 -1.376 RESID 218 (G): C 174.294 174.294 176.109 -1.815 RESID 218 (G): CA 44.102 44.102 47.039 -2.937 RESID 218 (G): H 8.290 8.290 8.403 -0.113 RESID 219 (K): N 124.168 124.168 122.936 1.232 RESID 219 (K): C 175.103 175.103 178.597 -3.494 RESID 219 (K): CA 56.597 56.597 59.483 -2.886 RESID 219 (K): CB 30.212 30.212 32.287 -2.075 RESID 219 (K): H 7.673 7.673 8.056 -0.383 RESID 220 (L): N 118.471 118.471 121.529 -3.058 RESID 220 (L): C 176.105 176.105 178.754 -2.649 RESID 220 (L): CA 54.509 54.509 58.029 -3.519 RESID 220 (L): CB 38.992 38.992 41.947 -2.955 RESID 220 (L): H 7.737 7.737 8.238 -0.501 RESID 221 (R): N 117.401 117.401 118.491 -1.090 RESID 221 (R): C 176.196 176.196 178.943 -2.747 RESID 221 (R): CA 57.792 57.792 60.054 -2.263 RESID 221 (R): CB 26.422 26.422 30.071 -3.649 RESID 221 (R): H 8.749 8.749 8.304 0.445 RESID 222 (S): N 116.621 116.621 116.382 0.239 RESID 222 (S): C 174.082 174.082 176.710 -2.628 RESID 222 (S): CA 58.582 58.582 61.715 -3.133 RESID 222 (S): CB 59.867 59.867 63.122 -3.255 RESID 222 (S): H 8.074 8.074 8.439 -0.365 RESID 223 (E): N 124.129 124.129 122.360 1.769 RESID 223 (E): C 176.329 176.329 179.130 -2.801 RESID 223 (E): CA 56.112 56.112 59.240 -3.128 RESID 223 (E): CB 24.713 24.713 29.687 -4.974 RESID 223 (E): H 7.933 7.933 8.139 -0.206 RESID 224 (L): N 121.246 121.246 121.523 -0.277 RESID 224 (L): C 176.161 176.161 178.358 -2.197 RESID 224 (L): CA 54.763 54.763 58.523 -3.760 RESID 224 (L): CB 38.424 38.424 41.894 -3.470 RESID 224 (L): H 8.896 8.896 8.581 0.315 RESID 225 (E): N 119.105 119.105 119.608 -0.503 RESID 225 (E): C 176.838 176.838 179.346 -2.508 RESID 225 (E): CA 56.181 56.181 59.333 -3.152 RESID 225 (E): CB 25.904 25.904 29.576 -3.672 RESID 225 (E): H 7.945 7.945 8.231 -0.286 RESID 226 (M): N 119.662 119.662 119.326 0.336 RESID 226 (M): C 176.072 176.072 178.550 -2.478 RESID 226 (M): CA 55.788 55.788 59.786 -3.998 RESID 226 (M): CB 30.023 30.023 32.594 -2.571 RESID 226 (M): H 7.536 7.536 8.044 -0.508 RESID 227 (V): N 119.981 119.981 119.381 0.600 RESID 227 (V): C 175.285 175.285 177.842 -2.557 RESID 227 (V): CA 62.618 62.618 66.784 -4.166 RESID 227 (V): CB 28.816 28.816 31.418 -2.602 RESID 227 (V): H 7.900 7.900 8.208 -0.308 RESID 228 (S): N 115.349 115.349 115.180 0.169 RESID 228 (S): C 174.318 174.318 177.004 -2.686 RESID 228 (S): CA 59.142 59.142 61.403 -2.261 RESID 228 (S): H 8.856 8.856 8.325 0.531 RESID 229 (G): N 111.327 111.327 110.356 0.971 RESID 229 (G): C 172.592 172.592 175.979 -3.387 RESID 229 (G): CA 44.426 44.426 47.156 -2.730 RESID 229 (G): H 8.597 8.597 8.543 0.054 RESID 230 (N): N 122.800 122.800 121.045 1.755 RESID 230 (N): C 174.260 174.260 177.941 -3.681 RESID 230 (N): CA 52.423 52.423 55.606 -3.183 RESID 230 (N): CB 35.372 35.372 38.103 -2.731 RESID 230 (N): H 7.687 7.687 7.991 -0.304 RESID 231 (V): N 119.849 119.849 121.197 -1.348 RESID 231 (V): C 174.278 174.278 177.367 -3.089 RESID 231 (V): CA 63.781 63.781 66.951 -3.170 RESID 231 (V): CB 28.381 28.381 31.578 -3.197 RESID 231 (V): H 8.249 8.249 8.481 -0.232 RESID 232 (R): N 120.982 120.982 120.369 0.613 RESID 232 (R): C 175.510 175.510 178.466 -2.956 RESID 232 (R): CA 56.964 56.964 59.884 -2.920 RESID 232 (R): CB 26.517 26.517 30.053 -3.536 RESID 232 (R): H 8.298 8.298 8.042 0.256 RESID 233 (V): N 118.982 118.982 119.695 -0.713 RESID 233 (V): C 174.662 174.662 178.391 -3.729 RESID 233 (V): CA 64.349 64.349 66.357 -2.008 RESID 233 (V): CB 28.358 28.358 31.720 -3.362 RESID 233 (V): H 7.689 7.689 8.131 -0.442 RESID 234 (M): N 118.900 118.900 118.644 0.256 RESID 234 (M): C 174.108 174.108 179.003 -4.895 RESID 234 (M): CA 57.603 57.603 59.369 -1.766 RESID 234 (M): CB 30.073 30.073 32.145 -2.072 RESID 234 (M): H 8.504 8.504 8.164 0.340 RESID 235 (S): N 111.867 111.867 116.464 -4.597 RESID 235 (S): C 174.226 174.226 176.900 -2.674 RESID 235 (S): CA 58.325 58.325 61.829 -3.504 RESID 235 (S): CB 60.022 60.022 62.914 -2.892 RESID 235 (S): H 8.875 8.875 8.474 0.401 RESID 236 (E): N 120.993 120.993 121.990 -0.997 RESID 236 (E): C 176.365 176.365 179.081 -2.716 RESID 236 (E): CA 56.471 56.471 59.374 -2.903 RESID 236 (E): CB 26.050 26.050 29.536 -3.486 RESID 236 (E): H 8.325 8.325 8.246 0.079 RESID 237 (M): N 118.424 118.424 119.329 -0.905 RESID 237 (M): C 173.979 173.979 178.664 -4.685 RESID 237 (M): CA 57.773 57.773 59.917 -2.144 RESID 237 (M): CB 30.488 30.488 32.791 -2.303 RESID 237 (M): H 8.497 8.497 8.401 0.096 RESID 238 (L): N 115.493 115.493 118.581 -3.088 RESID 238 (L): C 175.229 175.229 178.380 -3.151 RESID 238 (L): CA 53.967 53.967 57.350 -3.383 RESID 238 (L): CB 38.498 38.498 41.593 -3.095 RESID 238 (L): H 8.065 8.065 8.242 -0.177 RESID 239 (T): N 115.280 115.280 112.297 2.983 RESID 239 (T): C 172.074 172.074 176.002 -3.928 RESID 239 (T): CA 62.017 62.017 65.464 -3.447 RESID 239 (T): CB 66.183 66.183 69.061 -2.878 RESID 239 (T): H 7.786 7.786 7.852 -0.066 RESID 240 (E): N 119.535 119.535 119.314 0.221 RESID 240 (E): C 174.572 174.572 177.208 -2.636 RESID 240 (E): CA 54.950 54.950 57.919 -2.969 RESID 240 (E): CB 28.573 28.573 30.279 -1.706 RESID 240 (E): H 7.950 7.950 7.955 -0.005 RESID 241 (L): N 118.830 118.830 120.586 -1.756 RESID 241 (L): C 173.195 173.195 176.196 -3.001 RESID 241 (L): CA 51.771 51.771 54.546 -2.775 RESID 241 (L): CB 39.853 39.853 43.127 -3.273 RESID 241 (L): H 8.200 8.200 7.802 0.398 RESID 242 (V): N 125.438 125.438 120.595 4.843 RESID 242 (V): C 174.010 174.010 175.958 -1.948 RESID 242 (V): CA 56.878 56.878 60.315 -3.437 RESID 242 (V): CB 29.360 29.360 32.371 -3.011 RESID 242 (V): H 8.681 8.681 8.211 0.470 RESID 243 (P): C 174.062 174.062 178.289 -4.227 RESID 243 (P): CA 63.189 63.189 65.841 -2.652 RESID 243 (P): CB 28.862 28.862 31.485 -2.623 RESID 244 (T): N 100.600 100.600 107.575 -6.975 RESID 244 (T): C 171.681 171.681 175.280 -3.599 RESID 244 (T): CA 59.255 59.255 64.457 -5.202 RESID 244 (T): CB 65.590 65.590 68.327 -2.737 RESID 244 (T): H 6.989 6.989 8.401 -1.412 RESID 245 (Q): N 119.040 119.040 118.897 0.143 RESID 245 (Q): C 172.144 172.144 175.329 -3.185 RESID 245 (Q): CA 51.589 51.589 54.609 -3.020 RESID 245 (Q): CB 27.300 27.300 30.153 -2.853 RESID 245 (Q): H 7.760 7.760 7.545 0.215 RESID 246 (A): N 124.145 124.145 123.283 0.862 RESID 246 (A): C 173.618 173.618 177.691 -4.073 RESID 246 (A): CA 49.243 49.243 52.542 -3.299 RESID 246 (A): CB 16.319 16.319 19.357 -3.038 RESID 246 (A): H 7.396 7.396 7.266 0.130 RESID 247 (E): N 124.137 124.137 123.923 0.214 RESID 247 (E): C 172.922 172.922 175.551 -2.629 RESID 247 (E): CA 51.813 51.813 53.383 -1.571 RESID 247 (E): CB 25.936 25.936 29.176 -3.240 RESID 247 (E): H 9.570 9.570 8.484 1.086 RESID 248 (P): C 175.691 175.691 177.571 -1.880 RESID 248 (P): CA 63.398 63.398 66.107 -2.709 RESID 248 (P): CB 28.855 28.855 31.730 -2.875 RESID 249 (A): N 118.344 118.344 119.735 -1.391 RESID 249 (A): C 178.040 178.040 179.179 -1.139 RESID 249 (A): CA 52.281 52.281 55.077 -2.796 RESID 249 (A): CB 15.317 15.317 17.735 -2.418 RESID 249 (A): H 8.887 8.887 8.576 0.311 RESID 250 (D): N 118.303 118.303 119.242 -0.939 RESID 250 (D): C 174.875 174.875 178.746 -3.871 RESID 250 (D): CA 53.880 53.880 57.165 -3.285 RESID 250 (D): CB 38.062 38.062 40.189 -2.127 RESID 250 (D): H 7.302 7.302 8.330 -1.028 RESID 251 (L): N 119.787 119.787 120.309 -0.522 RESID 251 (L): C 176.701 176.701 179.073 -2.372 RESID 251 (L): CA 54.573 54.573 58.243 -3.670 RESID 251 (L): CB 37.799 37.799 41.840 -4.041 RESID 251 (L): H 7.909 7.909 8.396 -0.487 RESID 252 (E): N 120.267 120.267 119.994 0.273 RESID 252 (E): C 175.517 175.517 179.544 -4.027 RESID 252 (E): CA 56.046 56.046 59.424 -3.378 RESID 252 (E): CB 25.980 25.980 29.608 -3.628 RESID 252 (E): H 8.501 8.501 8.205 0.296 RESID 253 (L): N 121.018 121.018 120.554 0.464 RESID 253 (L): C 175.463 175.463 179.375 -3.912 RESID 253 (L): CA 54.798 54.798 57.884 -3.086 RESID 253 (L): CB 37.980 37.980 41.846 -3.866 RESID 253 (L): H 7.546 7.546 8.226 -0.680 RESID 254 (L): N 119.271 119.271 119.253 0.018 RESID 254 (L): C 175.535 175.535 179.618 -4.083 RESID 254 (L): CA 55.245 55.245 58.203 -2.958 RESID 254 (L): CB 39.127 39.127 41.594 -2.467 RESID 254 (L): H 8.420 8.420 8.238 0.182 RESID 255 (Q): N 117.933 117.933 118.369 -0.436 RESID 255 (Q): C 176.052 176.052 178.732 -2.680 RESID 255 (Q): CA 55.779 55.779 59.614 -3.835 RESID 255 (Q): CB 25.056 25.056 28.663 -3.607 RESID 255 (Q): H 8.158 8.158 8.394 -0.236 RESID 256 (E): N 120.823 120.823 120.851 -0.028 RESID 256 (E): C 177.433 177.433 179.252 -1.819 RESID 256 (E): CA 55.639 55.639 59.512 -3.873 RESID 256 (E): CB 26.331 26.331 29.546 -3.215 RESID 256 (E): H 8.216 8.216 8.312 -0.096 RESID 257 (L): N 123.818 123.818 119.934 3.884 RESID 257 (L): C 175.261 175.261 178.623 -3.362 RESID 257 (L): CA 55.548 55.548 57.970 -2.422 RESID 257 (L): CB 39.017 39.017 41.419 -2.402 RESID 257 (L): H 9.221 9.221 8.411 0.810 RESID 258 (N): N 119.504 119.504 117.948 1.556 RESID 258 (N): C 173.052 173.052 177.715 -4.663 RESID 258 (N): CA 55.145 55.145 56.699 -1.554 RESID 258 (N): CB 35.879 35.879 38.941 -3.062 RESID 258 (N): H 8.840 8.840 8.366 0.474 RESID 259 (R): N 117.032 117.032 119.711 -2.679 RESID 259 (R): C 176.967 176.967 178.814 -1.847 RESID 259 (R): CA 57.059 57.059 60.016 -2.957 RESID 259 (R): CB 27.532 27.532 30.225 -2.693 RESID 259 (R): H 8.217 8.217 8.353 -0.136 RESID 260 (T): N 116.860 116.860 117.287 -0.427 RESID 260 (T): C 174.260 174.260 176.520 -2.260 RESID 260 (T): CA 63.942 63.942 67.078 -3.136 RESID 260 (T): CB 66.428 66.428 68.373 -1.945 RESID 260 (T): H 8.516 8.516 8.230 0.286 RESID 261 (C): N 119.944 119.944 120.517 -0.573 RESID 261 (C): C 174.424 174.424 176.867 -2.443 RESID 261 (C): CA 61.954 61.954 63.775 -1.821 RESID 261 (C): CB 23.613 23.613 26.199 -2.586 RESID 261 (C): H 9.419 9.419 8.376 1.043 RESID 262 (R): N 122.987 122.987 119.952 3.035 RESID 262 (R): C 176.031 176.031 178.724 -2.693 RESID 262 (R): CA 56.406 56.406 59.652 -3.246 RESID 262 (R): CB 26.096 26.096 30.044 -3.948 RESID 262 (R): H 8.858 8.858 8.429 0.429 RESID 263 (A): N 124.452 124.452 123.524 0.928 RESID 263 (A): C 178.320 178.320 179.906 -1.586 RESID 263 (A): CA 52.209 52.209 55.048 -2.839 RESID 263 (A): CB 14.774 14.774 18.583 -3.809 RESID 263 (A): H 7.541 7.541 8.250 -0.709 RESID 264 (M): N 118.621 118.621 116.996 1.625 RESID 264 (M): C 174.346 174.346 178.498 -4.152 RESID 264 (M): CA 57.217 57.217 56.811 0.406 RESID 264 (M): CB 29.131 29.131 31.054 -1.923 RESID 264 (M): H 9.019 9.019 8.273 0.746 RESID 265 (Q): N 119.286 119.286 120.933 -1.647 RESID 265 (Q): C 173.685 173.685 178.376 -4.691 RESID 265 (Q): CA 56.680 56.680 59.625 -2.945 RESID 265 (Q): CB 25.289 25.289 28.574 -3.285 RESID 265 (Q): H 9.002 9.002 8.608 0.394 RESID 266 (Q): N 117.191 117.191 118.853 -1.662 RESID 266 (Q): C 175.243 175.243 178.732 -3.489 RESID 266 (Q): CA 56.238 56.238 59.044 -2.806 RESID 266 (Q): CB 24.736 24.736 28.524 -3.788 RESID 266 (Q): H 7.659 7.659 8.246 -0.587 RESID 267 (R): N 115.138 115.138 119.505 -4.367 RESID 267 (R): C 176.405 176.405 178.989 -2.584 RESID 267 (R): CA 55.376 55.376 59.222 -3.846 RESID 267 (R): CB 26.969 26.969 30.282 -3.313 RESID 267 (R): H 7.364 7.364 7.684 -0.320 RESID 268 (V): N 122.369 122.369 119.895 2.474 RESID 268 (V): C 173.947 173.947 178.682 -4.735 RESID 268 (V): CA 64.595 64.595 66.400 -1.805 RESID 268 (V): CB 28.647 28.647 31.972 -3.325 RESID 268 (V): H 8.437 8.437 8.272 0.165 RESID 269 (L): N 117.363 117.363 120.911 -3.548 RESID 269 (L): C 177.233 177.233 178.469 -1.236 RESID 269 (L): CA 54.760 54.760 57.641 -2.881 RESID 269 (L): CB 38.563 38.563 41.695 -3.132 RESID 269 (L): H 8.467 8.467 8.273 0.194 RESID 270 (E): N 116.861 116.861 118.007 -1.146 RESID 270 (E): C 175.279 175.279 177.532 -2.253 RESID 270 (E): CA 55.082 55.082 58.464 -3.382 RESID 270 (E): CB 27.296 27.296 30.146 -2.850 RESID 270 (E): H 7.785 7.785 7.882 -0.097 RESID 271 (L): N 121.119 121.119 118.606 2.513 RESID 271 (L): C 175.019 175.019 178.984 -3.965 RESID 271 (L): CA 53.793 53.793 55.640 -1.847 RESID 271 (L): CB 39.961 39.961 42.778 -2.817 RESID 271 (L): H 7.873 7.873 7.789 0.084 RESID 272 (I): N 116.835 116.835 122.106 -5.271 RESID 272 (I): C 171.912 171.912 175.616 -3.704 RESID 272 (I): CA 65.106 65.106 67.615 -2.510 RESID 272 (I): CB 33.960 33.960 35.709 -1.748 RESID 272 (I): H 7.517 7.517 7.928 -0.411 RESID 273 (P): C 174.358 174.358 176.472 -2.114 RESID 273 (P): CA 61.682 61.682 63.517 -1.835 RESID 273 (P): CB 28.405 28.405 30.861 -2.456 RESID 274 (Q): N 113.973 113.973 116.961 -2.988 RESID 274 (Q): C 172.799 172.799 176.062 -3.263 RESID 274 (Q): CA 52.980 52.980 54.537 -1.557 RESID 274 (Q): CB 27.888 27.888 29.082 -1.194 RESID 274 (Q): H 7.970 7.970 7.772 0.198 RESID 275 (I): N 117.568 117.568 122.004 -4.436 RESID 275 (I): C 171.154 171.154 175.599 -4.445 RESID 275 (I): CB 35.427 35.427 38.186 -2.759 RESID 275 (I): H 7.324 7.324 7.234 0.090 RESID 279 (Q): C 175.243 175.243 175.317 -0.074 RESID 279 (Q): CB 24.649 24.649 31.062 -6.413 RESID 280 (L): N 119.791 119.791 123.700 -3.909 RESID 280 (L): CA 53.856 53.856 55.546 -1.690 RESID 280 (L): CB 38.819 38.819 43.048 -4.229 RESID 280 (L): H 8.403 8.403 8.835 -0.432 RESID 281 (T): C 172.098 172.098 176.696 -4.598 RESID 281 (T): CA 65.090 65.090 67.287 -2.197 RESID 282 (E): N 119.449 119.449 120.539 -1.090 RESID 282 (E): C 175.603 175.603 178.778 -3.175 RESID 282 (E): CA 56.717 56.717 59.914 -3.197 RESID 282 (E): CB 25.944 25.944 29.397 -3.453 RESID 282 (E): H 7.694 7.694 8.652 -0.958 RESID 283 (E): N 118.293 118.293 119.081 -0.788 RESID 283 (E): C 176.332 176.332 178.812 -2.480 RESID 283 (E): CA 56.514 56.514 59.105 -2.591 RESID 283 (E): CB 26.038 26.038 29.267 -3.229 RESID 283 (E): H 7.737 7.737 8.424 -0.687 RESID 284 (L): N 120.001 120.001 119.966 0.035 RESID 284 (L): C 175.288 175.288 179.233 -3.945 RESID 284 (L): CA 55.205 55.205 57.999 -2.794 RESID 284 (L): CB 38.787 38.787 41.863 -3.076 RESID 284 (L): H 8.517 8.517 8.310 0.207 RESID 285 (L): N 119.212 119.212 119.466 -0.254 RESID 285 (L): C 177.226 177.226 179.254 -2.028 RESID 285 (L): CA 55.113 55.113 58.013 -2.900 RESID 285 (L): CB 38.109 38.109 41.520 -3.411 RESID 285 (L): H 8.235 8.235 8.235 -0.000 RESID 286 (I): N 121.614 121.614 120.095 1.519 RESID 286 (I): C 175.258 175.258 178.396 -3.138 RESID 286 (I): CA 61.672 61.672 65.741 -4.069 RESID 286 (I): CB 35.367 35.367 37.775 -2.408 RESID 286 (I): H 7.897 7.897 8.013 -0.116 RESID 287 (V): N 120.630 120.630 120.599 0.031 RESID 287 (V): C 175.059 175.059 177.939 -2.880 RESID 287 (V): CA 63.791 63.791 67.227 -3.436 RESID 287 (V): CB 28.050 28.050 31.357 -3.307 RESID 287 (V): H 8.074 8.074 8.387 -0.313 RESID 288 (N): N 118.024 118.024 118.198 -0.174 RESID 288 (N): C 173.553 173.553 177.646 -4.093 RESID 288 (N): CA 54.660 54.660 55.973 -1.313 RESID 288 (N): CB 35.868 35.868 37.607 -1.739 RESID 288 (N): H 8.593 8.593 8.262 0.331 RESID 289 (D): N 119.461 119.461 120.250 -0.789 RESID 289 (D): C 175.722 175.722 178.352 -2.630 RESID 289 (D): CA 54.534 54.534 57.210 -2.676 RESID 289 (D): CB 37.273 37.273 40.195 -2.922 RESID 289 (D): H 8.089 8.089 8.455 -0.366 RESID 290 (N): N 120.079 120.079 119.078 1.001 RESID 290 (N): C 175.732 175.732 177.893 -2.161 RESID 290 (N): CA 52.586 52.586 55.844 -3.258 RESID 290 (N): CB 34.256 34.256 38.228 -3.972 RESID 290 (N): H 8.527 8.527 8.188 0.339 RESID 291 (L): N 123.651 123.651 121.216 2.435 RESID 291 (L): C 172.549 172.549 178.365 -5.816 RESID 291 (L): CA 54.337 54.337 58.190 -3.853 RESID 291 (L): CB 37.917 37.917 41.248 -3.330 RESID 291 (L): H 8.727 8.727 8.565 0.162 RESID 292 (N): N 115.787 115.787 117.387 -1.600 RESID 292 (N): C 175.649 175.649 178.013 -2.364 RESID 292 (N): CA 53.454 53.454 55.955 -2.501 RESID 292 (N): CB 34.488 34.488 37.743 -3.255 RESID 292 (N): H 8.188 8.188 8.123 0.065 RESID 293 (N): N 117.369 117.369 119.714 -2.345 RESID 293 (N): C 174.770 174.770 177.903 -3.133 RESID 293 (N): CA 53.773 53.773 56.119 -2.346 RESID 293 (N): CB 35.711 35.711 38.288 -2.577 RESID 293 (N): H 8.170 8.170 8.251 -0.081 RESID 294 (V): N 119.429 119.429 120.649 -1.220 RESID 294 (V): C 175.183 175.183 178.156 -2.973 RESID 294 (V): CA 62.763 62.763 66.842 -4.079 RESID 294 (V): CB 28.450 28.450 31.711 -3.261 RESID 294 (V): H 7.971 7.971 8.270 -0.299 RESID 295 (F): N 122.716 122.716 118.125 4.591 RESID 295 (F): C 176.583 176.583 178.651 -2.068 RESID 295 (F): CA 55.778 55.778 58.463 -2.685 RESID 295 (F): CB 33.736 33.736 37.620 -3.884 RESID 295 (F): H 8.283 8.283 8.042 0.241 RESID 296 (L): N 122.248 122.248 122.906 -0.658 RESID 296 (L): C 177.263 177.263 178.673 -1.410 RESID 296 (L): CA 55.294 55.294 57.791 -2.497 RESID 296 (L): CB 38.616 38.616 41.821 -3.205 RESID 296 (L): H 7.967 7.967 8.653 -0.686 RESID 297 (R): N 118.949 118.949 118.394 0.555 RESID 297 (R): C 176.485 176.485 178.784 -2.299 RESID 297 (R): CA 56.596 56.596 60.221 -3.625 RESID 297 (R): CB 27.926 27.926 29.935 -2.009 RESID 297 (R): H 7.904 7.904 8.336 -0.432 RESID 298 (H): N 123.600 123.600 119.197 4.403 RESID 298 (H): C 173.310 173.310 177.044 -3.734 RESID 298 (H): CA 56.693 56.693 58.922 -2.229 RESID 298 (H): CB 27.855 27.855 30.298 -2.443 RESID 298 (H): H 9.171 9.171 8.424 0.747 RESID 299 (E): N 120.562 120.562 119.823 0.739 RESID 299 (E): C 176.248 176.248 179.095 -2.847 RESID 299 (E): CA 56.660 56.660 59.460 -2.800 RESID 299 (E): CB 25.956 25.956 29.510 -3.554 RESID 299 (E): H 8.438 8.438 8.304 0.134 RESID 300 (R): N 118.855 118.855 118.853 0.002 RESID 300 (R): C 174.233 174.233 178.738 -4.505 RESID 300 (R): CA 56.507 56.507 59.424 -2.917 RESID 300 (R): CB 26.951 26.951 30.163 -3.212 RESID 300 (R): H 7.625 7.625 8.267 -0.642 RESID 301 (F): N 121.788 121.788 121.819 -0.031 RESID 301 (F): C 174.033 174.033 177.282 -3.249 RESID 301 (F): CA 58.511 58.511 61.906 -3.395 RESID 301 (F): CB 37.233 37.233 39.046 -1.813 RESID 301 (F): H 8.105 8.105 8.447 -0.342 RESID 302 (E): N 118.112 118.112 118.242 -0.130 RESID 302 (E): C 176.598 176.598 179.183 -2.585 RESID 302 (E): CA 55.181 55.181 59.260 -4.079 RESID 302 (E): CB 27.261 27.261 29.166 -1.905 RESID 302 (E): H 8.614 8.614 8.157 0.457 RESID 303 (R): N 121.081 121.081 119.145 1.936 RESID 303 (R): C 175.930 175.930 178.735 -2.805 RESID 303 (R): CA 56.460 56.460 59.067 -2.607 RESID 303 (R): CB 26.617 26.617 30.130 -3.513 RESID 303 (R): H 8.012 8.012 7.988 0.024 RESID 304 (F): N 118.594 118.594 119.843 -1.249 RESID 304 (F): C 175.389 175.389 178.975 -3.586 RESID 304 (F): CA 56.578 56.578 60.521 -3.943 RESID 304 (F): CB 35.585 35.585 38.431 -2.846 RESID 304 (F): H 8.012 8.012 8.314 -0.302 RESID 305 (R): N 119.679 119.679 118.764 0.915 RESID 305 (R): C 174.217 174.217 177.112 -2.895 RESID 305 (R): CA 56.212 56.212 58.864 -2.652 RESID 305 (R): CB 28.037 28.037 29.948 -1.911 RESID 305 (R): H 8.398 8.398 7.883 0.515 RESID 306 (T): N 106.943 106.943 107.893 -0.950 RESID 306 (T): C 172.481 172.481 174.934 -2.453 RESID 306 (T): CA 58.879 58.879 61.276 -2.397 RESID 306 (T): CB 66.999 66.999 68.886 -1.887 RESID 306 (T): H 7.861 7.861 7.558 0.303 RESID 307 (G): N 110.589 110.589 109.649 0.940 RESID 307 (G): CA 42.848 42.848 45.384 -2.536 RESID 307 (G): H 7.812 7.812 7.681 0.131 RESID 308 (Q): N 120.087 120.087 118.823 1.264 RESID 308 (Q): CA 52.420 52.420 53.727 -1.307 RESID 308 (Q): CB 26.559 26.559 30.777 -4.218 RESID 308 (Q): H 8.107 8.107 8.041 0.066 N HA C CA CB H RESID 217 (I): 0.829 ----- -3.849 -2.699 -2.530 -0.020 RESID 218 (G): -1.376 ----- -1.815 -2.937 ----- -0.113 RESID 219 (K): 1.232 ----- -3.494 -2.886 -2.075 -0.383 RESID 220 (L): -3.058 ----- -2.649 -3.519 -2.955 -0.501 RESID 221 (R): -1.090 ----- -2.747 -2.263 -3.649 0.445 RESID 222 (S): 0.239 ----- -2.628 -3.133 -3.255 -0.365 RESID 223 (E): 1.769 ----- -2.801 -3.128 -4.974 -0.206 RESID 224 (L): -0.277 ----- -2.197 -3.760 -3.470 0.315 RESID 225 (E): -0.503 ----- -2.508 -3.152 -3.672 -0.286 RESID 226 (M): 0.336 ----- -2.478 -3.998 -2.571 -0.508 RESID 227 (V): 0.600 ----- -2.557 -4.166 -2.602 -0.308 RESID 228 (S): 0.169 ----- -2.686 -2.261 ----- 0.531 RESID 229 (G): 0.971 ----- -3.387 -2.730 ----- 0.054 RESID 230 (N): 1.755 ----- -3.681 -3.183 -2.731 -0.304 RESID 231 (V): -1.348 ----- -3.089 -3.170 -3.197 -0.232 RESID 232 (R): 0.613 ----- -2.956 -2.920 -3.536 0.256 RESID 233 (V): -0.713 ----- -3.729 -2.008 -3.362 -0.442 RESID 234 (M): 0.256 ----- -4.895 -1.766 -2.072 0.340 RESID 235 (S): -4.597 ----- -2.674 -3.504 -2.892 0.401 RESID 236 (E): -0.997 ----- -2.716 -2.903 -3.486 0.079 RESID 237 (M): -0.905 ----- -4.685 -2.144 -2.303 0.096 RESID 238 (L): -3.088 ----- -3.151 -3.383 -3.095 -0.177 RESID 239 (T): 2.983 ----- -3.928 -3.447 -2.878 -0.066 RESID 240 (E): 0.221 ----- -2.636 -2.969 -1.706 -0.005 RESID 241 (L): -1.756 ----- -3.001 -2.775 -3.273 0.398 RESID 242 (V): 4.843 ----- -1.948 -3.437 -3.011 0.470 RESID 243 (P): ----- ----- -4.227 -2.652 -2.623 ----- RESID 244 (T): -6.975 ----- -3.599 -5.202 -2.737 -1.412 RESID 245 (Q): 0.143 ----- -3.185 -3.020 -2.853 0.215 RESID 246 (A): 0.862 ----- -4.073 -3.299 -3.038 0.130 RESID 247 (E): 0.214 ----- -2.629 -1.571 -3.240 1.086 RESID 248 (P): ----- ----- -1.880 -2.709 -2.875 ----- RESID 249 (A): -1.391 ----- -1.139 -2.796 -2.418 0.311 RESID 250 (D): -0.939 ----- -3.871 -3.285 -2.127 -1.028 RESID 251 (L): -0.522 ----- -2.372 -3.670 -4.041 -0.487 RESID 252 (E): 0.273 ----- -4.027 -3.378 -3.628 0.296 RESID 253 (L): 0.464 ----- -3.912 -3.086 -3.866 -0.680 RESID 254 (L): 0.018 ----- -4.083 -2.958 -2.467 0.182 RESID 255 (Q): -0.436 ----- -2.680 -3.835 -3.607 -0.236 RESID 256 (E): -0.028 ----- -1.819 -3.873 -3.215 -0.096 RESID 257 (L): 3.884 ----- -3.362 -2.422 -2.402 0.810 RESID 258 (N): 1.556 ----- -4.663 -1.554 -3.062 0.474 RESID 259 (R): -2.679 ----- -1.847 -2.957 -2.693 -0.136 RESID 260 (T): -0.427 ----- -2.260 -3.136 -1.945 0.286 RESID 261 (C): -0.573 ----- -2.443 -1.821 -2.586 1.043 RESID 262 (R): 3.035 ----- -2.693 -3.246 -3.948 0.429 RESID 263 (A): 0.928 ----- -1.586 -2.839 -3.809 -0.709 RESID 264 (M): 1.625 ----- -4.152 0.406 -1.923 0.746 RESID 265 (Q): -1.647 ----- -4.691 -2.945 -3.285 0.394 RESID 266 (Q): -1.662 ----- -3.489 -2.806 -3.788 -0.587 RESID 267 (R): -4.367 ----- -2.584 -3.846 -3.313 -0.320 RESID 268 (V): 2.474 ----- -4.735 -1.805 -3.325 0.165 RESID 269 (L): -3.548 ----- -1.236 -2.881 -3.132 0.194 RESID 270 (E): -1.146 ----- -2.253 -3.382 -2.850 -0.097 RESID 271 (L): 2.513 ----- -3.965 -1.847 -2.817 0.084 RESID 272 (I): -5.271 ----- -3.704 -2.510 -1.748 -0.411 RESID 273 (P): ----- ----- -2.114 -1.835 -2.456 ----- RESID 274 (Q): -2.988 ----- -3.263 -1.557 -1.194 0.198 RESID 275 (I): -4.436 ----- -4.445 ----- -2.759 0.090 RESID 279 (Q): ----- ----- -0.074 ----- -6.413 ----- RESID 280 (L): -3.909 ----- ----- -1.690 -4.229 -0.432 RESID 281 (T): ----- ----- -4.598 -2.197 ----- ----- RESID 282 (E): -1.090 ----- -3.175 -3.197 -3.453 -0.958 RESID 283 (E): -0.788 ----- -2.480 -2.591 -3.229 -0.687 RESID 284 (L): 0.035 ----- -3.945 -2.794 -3.076 0.207 RESID 285 (L): -0.254 ----- -2.028 -2.900 -3.411 -0.000 RESID 286 (I): 1.519 ----- -3.138 -4.069 -2.408 -0.116 RESID 287 (V): 0.031 ----- -2.880 -3.436 -3.307 -0.313 RESID 288 (N): -0.174 ----- -4.093 -1.313 -1.739 0.331 RESID 289 (D): -0.789 ----- -2.630 -2.676 -2.922 -0.366 RESID 290 (N): 1.001 ----- -2.161 -3.258 -3.972 0.339 RESID 291 (L): 2.435 ----- -5.816 -3.853 -3.330 0.162 RESID 292 (N): -1.600 ----- -2.364 -2.501 -3.255 0.065 RESID 293 (N): -2.345 ----- -3.133 -2.346 -2.577 -0.081 RESID 294 (V): -1.220 ----- -2.973 -4.079 -3.261 -0.299 RESID 295 (F): 4.591 ----- -2.068 -2.685 -3.884 0.241 RESID 296 (L): -0.658 ----- -1.410 -2.497 -3.205 -0.686 RESID 297 (R): 0.555 ----- -2.299 -3.625 -2.009 -0.432 RESID 298 (H): 4.403 ----- -3.734 -2.229 -2.443 0.747 RESID 299 (E): 0.739 ----- -2.847 -2.800 -3.554 0.134 RESID 300 (R): 0.002 ----- -4.505 -2.917 -3.212 -0.642 RESID 301 (F): -0.031 ----- -3.249 -3.395 -1.813 -0.342 RESID 302 (E): -0.130 ----- -2.585 -4.079 -1.905 0.457 RESID 303 (R): 1.936 ----- -2.805 -2.607 -3.513 0.024 RESID 304 (F): -1.249 ----- -3.586 -3.943 -2.846 -0.302 RESID 305 (R): 0.915 ----- -2.895 -2.652 -1.911 0.515 RESID 306 (T): -0.950 ----- -2.453 -2.397 -1.887 0.303 RESID 307 (G): 0.940 ----- ----- -2.536 ----- 0.131 RESID 308 (Q): 1.264 ----- ----- -1.307 -4.218 0.066 DATA CS_STAT_INFO N RMS: 2.114 ppm Count: 85 Average Difference: 0.226 +/- 2.114 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.189 ppm Count: 87 Average Difference: 3.038 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 2.975 ppm Count: 88 Average Difference: 2.866 +/- 0.804 ppm DATA CS_STAT_INFO CB RMS: 3.089 ppm Count: 85 Average Difference: 2.986 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 85 Average Difference: 0.031 +/- 0.463 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.581 -0.449 RESID 216 (Q): C 175.884 175.884 178.403 -2.519 RESID 216 (Q): CA 55.654 55.654 58.744 -3.090 RESID 216 (Q): CB 26.543 26.543 28.321 -1.778 RESID 216 (Q): H 7.722 7.722 8.793 -1.071 RESID 217 (I): N 120.618 120.618 119.891 0.727 RESID 217 (I): C 174.288 174.288 178.171 -3.883 RESID 217 (I): CA 62.109 62.109 64.836 -2.727 RESID 217 (I): CB 34.606 34.606 37.162 -2.556 RESID 217 (I): H 8.234 8.234 8.261 -0.027 RESID 218 (G): N 106.818 106.818 108.092 -1.274 RESID 218 (G): C 174.294 174.294 176.120 -1.826 RESID 218 (G): CA 44.102 44.102 47.052 -2.950 RESID 218 (G): H 8.290 8.290 8.418 -0.128 RESID 219 (K): N 124.168 124.168 122.957 1.211 RESID 219 (K): C 175.103 175.103 178.599 -3.496 RESID 219 (K): CA 56.597 56.597 59.493 -2.896 RESID 219 (K): CB 30.212 30.212 32.286 -2.074 RESID 219 (K): H 7.673 7.673 8.056 -0.383 RESID 220 (L): N 118.471 118.471 121.500 -3.029 RESID 220 (L): C 176.105 176.105 178.767 -2.662 RESID 220 (L): CA 54.509 54.509 58.079 -3.570 RESID 220 (L): CB 38.992 38.992 41.956 -2.963 RESID 220 (L): H 7.737 7.737 8.282 -0.545 RESID 221 (R): N 117.401 117.401 118.453 -1.052 RESID 221 (R): C 176.196 176.196 178.933 -2.737 RESID 221 (R): CA 57.792 57.792 60.065 -2.273 RESID 221 (R): CB 26.422 26.422 30.098 -3.676 RESID 221 (R): H 8.749 8.749 8.325 0.424 RESID 222 (S): N 116.621 116.621 116.349 0.272 RESID 222 (S): C 174.082 174.082 176.720 -2.638 RESID 222 (S): CA 58.582 58.582 61.720 -3.138 RESID 222 (S): CB 59.867 59.867 63.127 -3.260 RESID 222 (S): H 8.074 8.074 8.489 -0.415 RESID 223 (E): N 124.129 124.129 122.173 1.956 RESID 223 (E): C 176.329 176.329 178.992 -2.663 RESID 223 (E): CA 56.112 56.112 59.413 -3.301 RESID 223 (E): CB 24.713 24.713 29.694 -4.981 RESID 223 (E): H 7.933 7.933 8.131 -0.198 RESID 224 (L): N 121.246 121.246 121.492 -0.246 RESID 224 (L): C 176.161 176.161 178.388 -2.227 RESID 224 (L): CA 54.763 54.763 58.558 -3.795 RESID 224 (L): CB 38.424 38.424 41.873 -3.449 RESID 224 (L): H 8.896 8.896 8.523 0.373 RESID 225 (E): N 119.105 119.105 119.555 -0.450 RESID 225 (E): C 176.838 176.838 179.310 -2.472 RESID 225 (E): CA 56.181 56.181 59.217 -3.036 RESID 225 (E): CB 25.904 25.904 29.540 -3.636 RESID 225 (E): H 7.945 7.945 8.257 -0.312 RESID 226 (M): N 119.662 119.662 118.458 1.204 RESID 226 (M): C 176.072 176.072 178.647 -2.575 RESID 226 (M): CA 55.788 55.788 57.363 -1.575 RESID 226 (M): CB 30.023 30.023 31.603 -1.580 RESID 226 (M): H 7.536 7.536 7.988 -0.452 RESID 227 (V): N 119.981 119.981 119.653 0.328 RESID 227 (V): C 175.285 175.285 177.963 -2.678 RESID 227 (V): CA 62.618 62.618 66.840 -4.222 RESID 227 (V): CB 28.816 28.816 31.270 -2.454 RESID 227 (V): H 7.900 7.900 8.407 -0.507 RESID 228 (S): N 115.349 115.349 115.175 0.174 RESID 228 (S): C 174.318 174.318 177.011 -2.693 RESID 228 (S): CA 59.142 59.142 61.386 -2.244 RESID 228 (S): H 8.856 8.856 8.247 0.609 RESID 229 (G): N 111.327 111.327 110.395 0.932 RESID 229 (G): C 172.592 172.592 175.965 -3.373 RESID 229 (G): CA 44.426 44.426 47.172 -2.746 RESID 229 (G): H 8.597 8.597 8.529 0.068 RESID 230 (N): N 122.800 122.800 121.037 1.763 RESID 230 (N): C 174.260 174.260 177.953 -3.693 RESID 230 (N): CA 52.423 52.423 55.627 -3.204 RESID 230 (N): CB 35.372 35.372 38.102 -2.730 RESID 230 (N): H 7.687 7.687 7.983 -0.296 RESID 231 (V): N 119.849 119.849 121.178 -1.329 RESID 231 (V): C 174.278 174.278 177.401 -3.123 RESID 231 (V): CA 63.781 63.781 66.931 -3.150 RESID 231 (V): CB 28.381 28.381 31.578 -3.197 RESID 231 (V): H 8.249 8.249 8.459 -0.210 RESID 232 (R): N 120.982 120.982 120.392 0.590 RESID 232 (R): C 175.510 175.510 178.515 -3.005 RESID 232 (R): CA 56.964 56.964 59.875 -2.911 RESID 232 (R): CB 26.517 26.517 30.073 -3.556 RESID 232 (R): H 8.298 8.298 8.072 0.226 RESID 233 (V): N 118.982 118.982 119.725 -0.743 RESID 233 (V): C 174.662 174.662 178.364 -3.702 RESID 233 (V): CA 64.349 64.349 66.352 -2.003 RESID 233 (V): CB 28.358 28.358 31.732 -3.374 RESID 233 (V): H 7.689 7.689 8.167 -0.478 RESID 234 (M): N 118.900 118.900 118.638 0.262 RESID 234 (M): C 174.108 174.108 178.989 -4.881 RESID 234 (M): CA 57.603 57.603 59.341 -1.738 RESID 234 (M): CB 30.073 30.073 32.145 -2.072 RESID 234 (M): H 8.504 8.504 8.155 0.349 RESID 235 (S): N 111.867 111.867 116.498 -4.631 RESID 235 (S): C 174.226 174.226 176.874 -2.648 RESID 235 (S): CA 58.325 58.325 61.838 -3.513 RESID 235 (S): CB 60.022 60.022 62.891 -2.869 RESID 235 (S): H 8.875 8.875 8.510 0.365 RESID 236 (E): N 120.993 120.993 121.975 -0.982 RESID 236 (E): C 176.365 176.365 179.076 -2.711 RESID 236 (E): CA 56.471 56.471 59.387 -2.916 RESID 236 (E): CB 26.050 26.050 29.530 -3.480 RESID 236 (E): H 8.325 8.325 8.182 0.143 RESID 237 (M): N 118.424 118.424 119.225 -0.801 RESID 237 (M): C 173.979 173.979 178.693 -4.714 RESID 237 (M): CA 57.773 57.773 59.895 -2.122 RESID 237 (M): CB 30.488 30.488 32.787 -2.299 RESID 237 (M): H 8.497 8.497 8.273 0.224 RESID 238 (L): N 115.493 115.493 118.607 -3.114 RESID 238 (L): C 175.229 175.229 178.385 -3.156 RESID 238 (L): CA 53.967 53.967 57.355 -3.388 RESID 238 (L): CB 38.498 38.498 41.595 -3.097 RESID 238 (L): H 8.065 8.065 8.268 -0.204 RESID 239 (T): N 115.280 115.280 112.262 3.018 RESID 239 (T): C 172.074 172.074 176.008 -3.934 RESID 239 (T): CA 62.017 62.017 65.466 -3.449 RESID 239 (T): CB 66.183 66.183 69.065 -2.882 RESID 239 (T): H 7.786 7.786 7.851 -0.065 RESID 240 (E): N 119.535 119.535 119.307 0.228 RESID 240 (E): C 174.572 174.572 177.207 -2.635 RESID 240 (E): CA 54.950 54.950 57.908 -2.958 RESID 240 (E): CB 28.573 28.573 30.282 -1.709 RESID 240 (E): H 7.950 7.950 7.967 -0.017 RESID 241 (L): N 118.830 118.830 120.593 -1.763 RESID 241 (L): C 173.195 173.195 176.183 -2.988 RESID 241 (L): CA 51.771 51.771 54.562 -2.792 RESID 241 (L): CB 39.853 39.853 43.128 -3.275 RESID 241 (L): H 8.200 8.200 7.794 0.406 RESID 242 (V): N 125.438 125.438 120.568 4.870 RESID 242 (V): C 174.010 174.010 175.944 -1.934 RESID 242 (V): CA 56.878 56.878 60.267 -3.389 RESID 242 (V): CB 29.360 29.360 32.395 -3.035 RESID 242 (V): H 8.681 8.681 8.203 0.478 RESID 243 (P): C 174.062 174.062 178.256 -4.194 RESID 243 (P): CA 63.189 63.189 65.795 -2.606 RESID 243 (P): CB 28.862 28.862 31.491 -2.629 RESID 244 (T): N 100.600 100.600 107.606 -7.006 RESID 244 (T): C 171.681 171.681 175.274 -3.593 RESID 244 (T): CA 59.255 59.255 64.402 -5.147 RESID 244 (T): CB 65.590 65.590 68.365 -2.775 RESID 244 (T): H 6.989 6.989 8.391 -1.402 RESID 245 (Q): N 119.040 119.040 118.923 0.117 RESID 245 (Q): C 172.144 172.144 175.310 -3.166 RESID 245 (Q): CA 51.589 51.589 54.606 -3.017 RESID 245 (Q): CB 27.300 27.300 30.170 -2.870 RESID 245 (Q): H 7.760 7.760 7.566 0.194 RESID 246 (A): N 124.145 124.145 123.253 0.892 RESID 246 (A): C 173.618 173.618 177.686 -4.068 RESID 246 (A): CA 49.243 49.243 52.541 -3.298 RESID 246 (A): CB 16.319 16.319 19.353 -3.034 RESID 246 (A): H 7.396 7.396 7.248 0.148 RESID 247 (E): N 124.137 124.137 123.880 0.257 RESID 247 (E): C 172.922 172.922 175.547 -2.625 RESID 247 (E): CA 51.813 51.813 53.374 -1.562 RESID 247 (E): CB 25.936 25.936 29.177 -3.241 RESID 247 (E): H 9.570 9.570 8.494 1.076 RESID 248 (P): C 175.691 175.691 177.570 -1.879 RESID 248 (P): CA 63.398 63.398 66.111 -2.713 RESID 248 (P): CB 28.855 28.855 31.731 -2.876 RESID 249 (A): N 118.344 118.344 119.733 -1.389 RESID 249 (A): C 178.040 178.040 179.181 -1.141 RESID 249 (A): CA 52.281 52.281 55.083 -2.801 RESID 249 (A): CB 15.317 15.317 17.734 -2.417 RESID 249 (A): H 8.887 8.887 8.577 0.310 RESID 250 (D): N 118.303 118.303 119.240 -0.937 RESID 250 (D): C 174.875 174.875 178.747 -3.872 RESID 250 (D): CA 53.880 53.880 57.157 -3.277 RESID 250 (D): CB 38.062 38.062 40.190 -2.128 RESID 250 (D): H 7.302 7.302 8.328 -1.026 RESID 251 (L): N 119.787 119.787 120.321 -0.534 RESID 251 (L): C 176.701 176.701 179.070 -2.369 RESID 251 (L): CA 54.573 54.573 58.250 -3.677 RESID 251 (L): CB 37.799 37.799 41.835 -4.036 RESID 251 (L): H 7.909 7.909 8.404 -0.495 RESID 252 (E): N 120.267 120.267 119.994 0.273 RESID 252 (E): C 175.517 175.517 179.547 -4.030 RESID 252 (E): CA 56.046 56.046 59.426 -3.380 RESID 252 (E): CB 25.980 25.980 29.609 -3.629 RESID 252 (E): H 8.501 8.501 8.212 0.289 RESID 253 (L): N 121.018 121.018 120.546 0.472 RESID 253 (L): C 175.463 175.463 179.380 -3.917 RESID 253 (L): CA 54.798 54.798 57.883 -3.085 RESID 253 (L): CB 37.980 37.980 41.847 -3.867 RESID 253 (L): H 7.546 7.546 8.214 -0.668 RESID 254 (L): N 119.271 119.271 119.290 -0.019 RESID 254 (L): C 175.535 175.535 179.630 -4.095 RESID 254 (L): CA 55.245 55.245 58.208 -2.963 RESID 254 (L): CB 39.127 39.127 41.606 -2.479 RESID 254 (L): H 8.420 8.420 8.240 0.180 RESID 255 (Q): N 117.933 117.933 118.335 -0.402 RESID 255 (Q): C 176.052 176.052 178.729 -2.677 RESID 255 (Q): CA 55.779 55.779 59.616 -3.837 RESID 255 (Q): CB 25.056 25.056 28.659 -3.603 RESID 255 (Q): H 8.158 8.158 8.415 -0.257 RESID 256 (E): N 120.823 120.823 120.884 -0.061 RESID 256 (E): C 177.433 177.433 179.256 -1.823 RESID 256 (E): CA 55.639 55.639 59.523 -3.884 RESID 256 (E): CB 26.331 26.331 29.550 -3.219 RESID 256 (E): H 8.216 8.216 8.326 -0.110 RESID 257 (L): N 123.818 123.818 119.909 3.909 RESID 257 (L): C 175.261 175.261 178.637 -3.376 RESID 257 (L): CA 55.548 55.548 57.947 -2.399 RESID 257 (L): CB 39.017 39.017 41.417 -2.400 RESID 257 (L): H 9.221 9.221 8.410 0.811 RESID 258 (N): N 119.504 119.504 118.055 1.449 RESID 258 (N): C 173.052 173.052 177.728 -4.676 RESID 258 (N): CA 55.145 55.145 56.716 -1.571 RESID 258 (N): CB 35.879 35.879 38.952 -3.073 RESID 258 (N): H 8.840 8.840 8.392 0.448 RESID 259 (R): N 117.032 117.032 119.690 -2.658 RESID 259 (R): C 176.967 176.967 178.801 -1.834 RESID 259 (R): CA 57.059 57.059 59.998 -2.939 RESID 259 (R): CB 27.532 27.532 30.220 -2.688 RESID 259 (R): H 8.217 8.217 8.430 -0.213 RESID 260 (T): N 116.860 116.860 117.341 -0.481 RESID 260 (T): C 174.260 174.260 176.520 -2.260 RESID 260 (T): CA 63.942 63.942 67.118 -3.175 RESID 260 (T): CB 66.428 66.428 68.375 -1.947 RESID 260 (T): H 8.516 8.516 8.271 0.245 RESID 261 (C): N 119.944 119.944 120.329 -0.385 RESID 261 (C): C 174.424 174.424 176.822 -2.398 RESID 261 (C): CA 61.954 61.954 63.254 -1.300 RESID 261 (C): CB 23.613 23.613 26.013 -2.400 RESID 261 (C): H 9.419 9.419 8.292 1.127 RESID 262 (R): N 122.987 122.987 120.205 2.782 RESID 262 (R): C 176.031 176.031 178.689 -2.658 RESID 262 (R): CA 56.406 56.406 59.702 -3.296 RESID 262 (R): CB 26.096 26.096 30.045 -3.949 RESID 262 (R): H 8.858 8.858 8.452 0.406 RESID 263 (A): N 124.452 124.452 122.817 1.635 RESID 263 (A): C 178.320 178.320 179.893 -1.573 RESID 263 (A): CA 52.209 52.209 54.997 -2.788 RESID 263 (A): CB 14.774 14.774 18.507 -3.733 RESID 263 (A): H 7.541 7.541 8.154 -0.613 RESID 264 (M): N 118.621 118.621 117.470 1.151 RESID 264 (M): C 174.346 174.346 178.403 -4.057 RESID 264 (M): CA 57.217 57.217 59.230 -2.013 RESID 264 (M): CB 29.131 29.131 32.578 -3.446 RESID 264 (M): H 9.019 9.019 8.259 0.760 RESID 265 (Q): N 119.286 119.286 120.010 -0.724 RESID 265 (Q): C 173.685 173.685 178.261 -4.576 RESID 265 (Q): CA 56.680 56.680 59.565 -2.885 RESID 265 (Q): CB 25.289 25.289 28.564 -3.275 RESID 265 (Q): H 9.002 9.002 8.537 0.465 RESID 266 (Q): N 117.191 117.191 118.837 -1.646 RESID 266 (Q): C 175.243 175.243 178.721 -3.478 RESID 266 (Q): CA 56.238 56.238 59.080 -2.841 RESID 266 (Q): CB 24.736 24.736 28.512 -3.776 RESID 266 (Q): H 7.659 7.659 8.242 -0.583 RESID 267 (R): N 115.138 115.138 119.776 -4.638 RESID 267 (R): C 176.405 176.405 179.096 -2.691 RESID 267 (R): CA 55.376 55.376 59.255 -3.879 RESID 267 (R): CB 26.969 26.969 30.312 -3.343 RESID 267 (R): H 7.364 7.364 7.660 -0.296 RESID 268 (V): N 122.369 122.369 120.144 2.225 RESID 268 (V): C 173.947 173.947 178.709 -4.762 RESID 268 (V): CA 64.595 64.595 66.473 -1.878 RESID 268 (V): CB 28.647 28.647 31.932 -3.285 RESID 268 (V): H 8.437 8.437 8.345 0.092 RESID 269 (L): N 117.363 117.363 120.141 -2.778 RESID 269 (L): C 177.233 177.233 179.518 -2.285 RESID 269 (L): CA 54.760 54.760 57.831 -3.071 RESID 269 (L): CB 38.563 38.563 41.555 -2.992 RESID 269 (L): H 8.467 8.467 8.304 0.163 RESID 270 (E): N 116.861 116.861 118.777 -1.916 RESID 270 (E): C 175.279 175.279 177.797 -2.518 RESID 270 (E): CA 55.082 55.082 58.852 -3.770 RESID 270 (E): CB 27.296 27.296 29.680 -2.384 RESID 270 (E): H 7.785 7.785 7.991 -0.206 RESID 271 (L): N 121.119 121.119 118.003 3.116 RESID 271 (L): C 175.019 175.019 178.407 -3.388 RESID 271 (L): CA 53.793 53.793 55.151 -1.359 RESID 271 (L): CB 39.961 39.961 42.633 -2.672 RESID 271 (L): H 7.873 7.873 7.712 0.161 RESID 272 (I): N 116.835 116.835 121.683 -4.848 RESID 272 (I): C 171.912 171.912 175.735 -3.823 RESID 272 (I): CA 65.106 65.106 67.421 -2.315 RESID 272 (I): CB 33.960 33.960 35.801 -1.841 RESID 272 (I): H 7.517 7.517 7.363 0.154 RESID 273 (P): C 174.358 174.358 176.443 -2.085 RESID 273 (P): CA 61.682 61.682 63.438 -1.756 RESID 273 (P): CB 28.405 28.405 30.856 -2.451 RESID 274 (Q): N 113.973 113.973 117.110 -3.137 RESID 274 (Q): C 172.799 172.799 176.210 -3.411 RESID 274 (Q): CA 52.980 52.980 54.616 -1.636 RESID 274 (Q): CB 27.888 27.888 29.174 -1.286 RESID 274 (Q): H 7.970 7.970 7.618 0.352 RESID 275 (I): N 117.568 117.568 121.887 -4.319 RESID 275 (I): C 171.154 171.154 175.646 -4.492 RESID 275 (I): CB 35.427 35.427 38.348 -2.921 RESID 275 (I): H 7.324 7.324 7.191 0.133 RESID 279 (Q): C 175.243 175.243 175.637 -0.394 RESID 279 (Q): CB 24.649 24.649 31.055 -6.406 RESID 280 (L): N 119.791 119.791 123.857 -4.066 RESID 280 (L): CA 53.856 53.856 55.133 -1.277 RESID 280 (L): CB 38.819 38.819 42.185 -3.366 RESID 280 (L): H 8.403 8.403 8.751 -0.348 RESID 281 (T): C 172.098 172.098 176.421 -4.323 RESID 281 (T): CA 65.090 65.090 66.704 -1.613 RESID 282 (E): N 119.449 119.449 120.760 -1.311 RESID 282 (E): C 175.603 175.603 178.778 -3.175 RESID 282 (E): CA 56.717 56.717 60.115 -3.398 RESID 282 (E): CB 25.944 25.944 29.317 -3.373 RESID 282 (E): H 7.694 7.694 8.753 -1.059 RESID 283 (E): N 118.293 118.293 118.678 -0.385 RESID 283 (E): C 176.332 176.332 179.029 -2.697 RESID 283 (E): CA 56.514 56.514 59.223 -2.709 RESID 283 (E): CB 26.038 26.038 29.367 -3.329 RESID 283 (E): H 7.737 7.737 8.483 -0.746 RESID 284 (L): N 120.001 120.001 120.238 -0.237 RESID 284 (L): C 175.288 175.288 179.105 -3.817 RESID 284 (L): CA 55.205 55.205 58.095 -2.890 RESID 284 (L): CB 38.787 38.787 41.724 -2.937 RESID 284 (L): H 8.517 8.517 8.283 0.234 RESID 285 (L): N 119.212 119.212 119.449 -0.237 RESID 285 (L): C 177.226 177.226 179.278 -2.052 RESID 285 (L): CA 55.113 55.113 58.003 -2.890 RESID 285 (L): CB 38.109 38.109 41.542 -3.433 RESID 285 (L): H 8.235 8.235 8.243 -0.008 RESID 286 (I): N 121.614 121.614 120.133 1.481 RESID 286 (I): C 175.258 175.258 178.358 -3.100 RESID 286 (I): CA 61.672 61.672 65.819 -4.147 RESID 286 (I): CB 35.367 35.367 37.757 -2.390 RESID 286 (I): H 7.897 7.897 8.093 -0.196 RESID 287 (V): N 120.630 120.630 120.541 0.089 RESID 287 (V): C 175.059 175.059 177.947 -2.888 RESID 287 (V): CA 63.791 63.791 67.240 -3.450 RESID 287 (V): CB 28.050 28.050 31.370 -3.321 RESID 287 (V): H 8.074 8.074 8.355 -0.281 RESID 288 (N): N 118.024 118.024 118.135 -0.111 RESID 288 (N): C 173.553 173.553 177.661 -4.108 RESID 288 (N): CA 54.660 54.660 55.971 -1.311 RESID 288 (N): CB 35.868 35.868 37.619 -1.751 RESID 288 (N): H 8.593 8.593 8.228 0.365 RESID 289 (D): N 119.461 119.461 120.258 -0.797 RESID 289 (D): C 175.722 175.722 178.356 -2.634 RESID 289 (D): CA 54.534 54.534 57.216 -2.682 RESID 289 (D): CB 37.273 37.273 40.203 -2.930 RESID 289 (D): H 8.089 8.089 8.481 -0.392 RESID 290 (N): N 120.079 120.079 119.080 0.999 RESID 290 (N): C 175.732 175.732 177.893 -2.161 RESID 290 (N): CA 52.586 52.586 55.836 -3.250 RESID 290 (N): CB 34.256 34.256 38.236 -3.980 RESID 290 (N): H 8.527 8.527 8.170 0.357 RESID 291 (L): N 123.651 123.651 121.228 2.423 RESID 291 (L): C 172.549 172.549 178.363 -5.814 RESID 291 (L): CA 54.337 54.337 58.185 -3.849 RESID 291 (L): CB 37.917 37.917 41.253 -3.336 RESID 291 (L): H 8.727 8.727 8.557 0.170 RESID 292 (N): N 115.787 115.787 117.381 -1.594 RESID 292 (N): C 175.649 175.649 178.020 -2.371 RESID 292 (N): CA 53.454 53.454 55.960 -2.506 RESID 292 (N): CB 34.488 34.488 37.745 -3.257 RESID 292 (N): H 8.188 8.188 8.139 0.049 RESID 293 (N): N 117.369 117.369 119.703 -2.334 RESID 293 (N): C 174.770 174.770 177.899 -3.129 RESID 293 (N): CA 53.773 53.773 56.118 -2.345 RESID 293 (N): CB 35.711 35.711 38.292 -2.581 RESID 293 (N): H 8.170 8.170 8.245 -0.075 RESID 294 (V): N 119.429 119.429 120.627 -1.198 RESID 294 (V): C 175.183 175.183 178.155 -2.972 RESID 294 (V): CA 62.763 62.763 66.827 -4.064 RESID 294 (V): CB 28.450 28.450 31.706 -3.256 RESID 294 (V): H 7.971 7.971 8.241 -0.270 RESID 295 (F): N 122.716 122.716 118.114 4.602 RESID 295 (F): C 176.583 176.583 178.651 -2.068 RESID 295 (F): CA 55.778 55.778 58.416 -2.638 RESID 295 (F): CB 33.736 33.736 37.639 -3.904 RESID 295 (F): H 8.283 8.283 8.052 0.231 RESID 296 (L): N 122.248 122.248 122.919 -0.671 RESID 296 (L): C 177.263 177.263 178.658 -1.395 RESID 296 (L): CA 55.294 55.294 57.806 -2.512 RESID 296 (L): CB 38.616 38.616 41.805 -3.189 RESID 296 (L): H 7.967 7.967 8.586 -0.619 RESID 297 (R): N 118.949 118.949 118.404 0.545 RESID 297 (R): C 176.485 176.485 178.782 -2.297 RESID 297 (R): CA 56.596 56.596 60.237 -3.641 RESID 297 (R): CB 27.926 27.926 29.927 -2.001 RESID 297 (R): H 7.904 7.904 8.304 -0.400 RESID 298 (H): N 123.600 123.600 119.021 4.579 RESID 298 (H): C 173.310 173.310 177.071 -3.761 RESID 298 (H): CA 56.693 56.693 58.881 -2.188 RESID 298 (H): CB 27.855 27.855 30.287 -2.432 RESID 298 (H): H 9.171 9.171 8.413 0.758 RESID 299 (E): N 120.562 120.562 120.313 0.249 RESID 299 (E): C 176.248 176.248 179.105 -2.857 RESID 299 (E): CA 56.660 56.660 59.210 -2.550 RESID 299 (E): CB 25.956 25.956 29.543 -3.587 RESID 299 (E): H 8.438 8.438 8.298 0.140 RESID 300 (R): N 118.855 118.855 119.050 -0.195 RESID 300 (R): C 174.233 174.233 178.738 -4.505 RESID 300 (R): CA 56.507 56.507 59.458 -2.951 RESID 300 (R): CB 26.951 26.951 30.172 -3.221 RESID 300 (R): H 7.625 7.625 8.304 -0.679 RESID 301 (F): N 121.788 121.788 121.741 0.047 RESID 301 (F): C 174.033 174.033 177.293 -3.260 RESID 301 (F): CA 58.511 58.511 61.916 -3.405 RESID 301 (F): CB 37.233 37.233 39.060 -1.827 RESID 301 (F): H 8.105 8.105 8.460 -0.355 RESID 302 (E): N 118.112 118.112 118.332 -0.220 RESID 302 (E): C 176.598 176.598 179.164 -2.566 RESID 302 (E): CA 55.181 55.181 59.293 -4.112 RESID 302 (E): CB 27.261 27.261 29.187 -1.926 RESID 302 (E): H 8.614 8.614 8.127 0.487 RESID 303 (R): N 121.081 121.081 119.174 1.907 RESID 303 (R): C 175.930 175.930 178.729 -2.799 RESID 303 (R): CA 56.460 56.460 59.075 -2.615 RESID 303 (R): CB 26.617 26.617 30.130 -3.513 RESID 303 (R): H 8.012 8.012 7.991 0.021 RESID 304 (F): N 118.594 118.594 119.834 -1.240 RESID 304 (F): C 175.389 175.389 178.964 -3.575 RESID 304 (F): CA 56.578 56.578 60.510 -3.932 RESID 304 (F): CB 35.585 35.585 38.431 -2.846 RESID 304 (F): H 8.012 8.012 8.327 -0.315 RESID 305 (R): N 119.679 119.679 118.776 0.903 RESID 305 (R): C 174.217 174.217 177.103 -2.886 RESID 305 (R): CA 56.212 56.212 58.867 -2.655 RESID 305 (R): CB 28.037 28.037 29.952 -1.915 RESID 305 (R): H 8.398 8.398 7.877 0.521 RESID 306 (T): N 106.943 106.943 107.894 -0.951 RESID 306 (T): C 172.481 172.481 174.929 -2.448 RESID 306 (T): CA 58.879 58.879 61.264 -2.385 RESID 306 (T): CB 66.999 66.999 68.882 -1.883 RESID 306 (T): H 7.861 7.861 7.554 0.307 RESID 307 (G): N 110.589 110.589 109.642 0.947 RESID 307 (G): CA 42.848 42.848 45.390 -2.542 RESID 307 (G): H 7.812 7.812 7.681 0.131 RESID 308 (Q): N 120.087 120.087 118.798 1.289 RESID 308 (Q): CA 52.420 52.420 53.708 -1.288 RESID 308 (Q): CB 26.559 26.559 30.811 -4.252 RESID 308 (Q): H 8.107 8.107 8.044 0.063 N HA C CA CB H RESID 217 (I): 0.727 ----- -3.883 -2.727 -2.556 -0.027 RESID 218 (G): -1.274 ----- -1.826 -2.950 ----- -0.128 RESID 219 (K): 1.211 ----- -3.496 -2.896 -2.074 -0.383 RESID 220 (L): -3.029 ----- -2.662 -3.570 -2.963 -0.545 RESID 221 (R): -1.052 ----- -2.737 -2.273 -3.676 0.424 RESID 222 (S): 0.272 ----- -2.638 -3.138 -3.260 -0.415 RESID 223 (E): 1.956 ----- -2.663 -3.301 -4.981 -0.198 RESID 224 (L): -0.246 ----- -2.227 -3.795 -3.449 0.373 RESID 225 (E): -0.450 ----- -2.472 -3.036 -3.636 -0.312 RESID 226 (M): 1.204 ----- -2.575 -1.575 -1.580 -0.452 RESID 227 (V): 0.328 ----- -2.678 -4.222 -2.454 -0.507 RESID 228 (S): 0.174 ----- -2.693 -2.244 ----- 0.609 RESID 229 (G): 0.932 ----- -3.373 -2.746 ----- 0.068 RESID 230 (N): 1.763 ----- -3.693 -3.204 -2.730 -0.296 RESID 231 (V): -1.329 ----- -3.123 -3.150 -3.197 -0.210 RESID 232 (R): 0.590 ----- -3.005 -2.911 -3.556 0.226 RESID 233 (V): -0.743 ----- -3.702 -2.003 -3.374 -0.478 RESID 234 (M): 0.262 ----- -4.881 -1.738 -2.072 0.349 RESID 235 (S): -4.631 ----- -2.648 -3.513 -2.869 0.365 RESID 236 (E): -0.982 ----- -2.711 -2.916 -3.480 0.143 RESID 237 (M): -0.801 ----- -4.714 -2.122 -2.299 0.224 RESID 238 (L): -3.114 ----- -3.156 -3.388 -3.097 -0.204 RESID 239 (T): 3.018 ----- -3.934 -3.449 -2.882 -0.065 RESID 240 (E): 0.228 ----- -2.635 -2.958 -1.709 -0.017 RESID 241 (L): -1.763 ----- -2.988 -2.792 -3.275 0.406 RESID 242 (V): 4.870 ----- -1.934 -3.389 -3.035 0.478 RESID 243 (P): ----- ----- -4.194 -2.606 -2.629 ----- RESID 244 (T): -7.006 ----- -3.593 -5.147 -2.775 -1.402 RESID 245 (Q): 0.117 ----- -3.166 -3.017 -2.870 0.194 RESID 246 (A): 0.892 ----- -4.068 -3.298 -3.034 0.148 RESID 247 (E): 0.257 ----- -2.625 -1.562 -3.241 1.076 RESID 248 (P): ----- ----- -1.879 -2.713 -2.876 ----- RESID 249 (A): -1.389 ----- -1.141 -2.801 -2.417 0.310 RESID 250 (D): -0.937 ----- -3.872 -3.277 -2.128 -1.026 RESID 251 (L): -0.534 ----- -2.369 -3.677 -4.036 -0.495 RESID 252 (E): 0.273 ----- -4.030 -3.380 -3.629 0.289 RESID 253 (L): 0.472 ----- -3.917 -3.085 -3.867 -0.668 RESID 254 (L): -0.019 ----- -4.095 -2.963 -2.479 0.180 RESID 255 (Q): -0.402 ----- -2.677 -3.837 -3.603 -0.257 RESID 256 (E): -0.061 ----- -1.823 -3.884 -3.219 -0.110 RESID 257 (L): 3.909 ----- -3.376 -2.399 -2.400 0.811 RESID 258 (N): 1.449 ----- -4.676 -1.571 -3.073 0.448 RESID 259 (R): -2.658 ----- -1.834 -2.939 -2.688 -0.213 RESID 260 (T): -0.481 ----- -2.260 -3.175 -1.947 0.245 RESID 261 (C): -0.385 ----- -2.398 -1.300 -2.400 1.127 RESID 262 (R): 2.782 ----- -2.658 -3.296 -3.949 0.406 RESID 263 (A): 1.635 ----- -1.573 -2.788 -3.733 -0.613 RESID 264 (M): 1.151 ----- -4.057 -2.013 -3.446 0.760 RESID 265 (Q): -0.724 ----- -4.576 -2.885 -3.275 0.465 RESID 266 (Q): -1.646 ----- -3.478 -2.841 -3.776 -0.583 RESID 267 (R): -4.638 ----- -2.691 -3.879 -3.343 -0.296 RESID 268 (V): 2.225 ----- -4.762 -1.878 -3.285 0.092 RESID 269 (L): -2.778 ----- -2.285 -3.071 -2.992 0.163 RESID 270 (E): -1.916 ----- -2.518 -3.770 -2.384 -0.206 RESID 271 (L): 3.116 ----- -3.388 -1.359 -2.672 0.161 RESID 272 (I): -4.848 ----- -3.823 -2.315 -1.841 0.154 RESID 273 (P): ----- ----- -2.085 -1.756 -2.451 ----- RESID 274 (Q): -3.137 ----- -3.411 -1.636 -1.286 0.352 RESID 275 (I): -4.319 ----- -4.492 ----- -2.921 0.133 RESID 279 (Q): ----- ----- -0.394 ----- -6.406 ----- RESID 280 (L): -4.066 ----- ----- -1.277 -3.366 -0.348 RESID 281 (T): ----- ----- -4.323 -1.613 ----- ----- RESID 282 (E): -1.311 ----- -3.175 -3.398 -3.373 -1.059 RESID 283 (E): -0.385 ----- -2.697 -2.709 -3.329 -0.746 RESID 284 (L): -0.237 ----- -3.817 -2.890 -2.937 0.234 RESID 285 (L): -0.237 ----- -2.052 -2.890 -3.433 -0.008 RESID 286 (I): 1.481 ----- -3.100 -4.147 -2.390 -0.196 RESID 287 (V): 0.089 ----- -2.888 -3.450 -3.321 -0.281 RESID 288 (N): -0.111 ----- -4.108 -1.311 -1.751 0.365 RESID 289 (D): -0.797 ----- -2.634 -2.682 -2.930 -0.392 RESID 290 (N): 0.999 ----- -2.161 -3.250 -3.980 0.357 RESID 291 (L): 2.423 ----- -5.814 -3.849 -3.336 0.170 RESID 292 (N): -1.594 ----- -2.371 -2.506 -3.257 0.049 RESID 293 (N): -2.334 ----- -3.129 -2.345 -2.581 -0.075 RESID 294 (V): -1.198 ----- -2.972 -4.064 -3.256 -0.270 RESID 295 (F): 4.602 ----- -2.068 -2.638 -3.904 0.231 RESID 296 (L): -0.671 ----- -1.395 -2.512 -3.189 -0.619 RESID 297 (R): 0.545 ----- -2.297 -3.641 -2.001 -0.400 RESID 298 (H): 4.579 ----- -3.761 -2.188 -2.432 0.758 RESID 299 (E): 0.249 ----- -2.857 -2.550 -3.587 0.140 RESID 300 (R): -0.195 ----- -4.505 -2.951 -3.221 -0.679 RESID 301 (F): 0.047 ----- -3.260 -3.405 -1.827 -0.355 RESID 302 (E): -0.220 ----- -2.566 -4.112 -1.926 0.487 RESID 303 (R): 1.907 ----- -2.799 -2.615 -3.513 0.021 RESID 304 (F): -1.240 ----- -3.575 -3.932 -2.846 -0.315 RESID 305 (R): 0.903 ----- -2.886 -2.655 -1.915 0.521 RESID 306 (T): -0.951 ----- -2.448 -2.385 -1.883 0.307 RESID 307 (G): 0.947 ----- ----- -2.542 ----- 0.131 RESID 308 (Q): 1.289 ----- ----- -1.288 -4.252 0.063 DATA CS_STAT_INFO N RMS: 2.110 ppm Count: 85 Average Difference: 0.205 +/- 2.112 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.189 ppm Count: 87 Average Difference: 3.051 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 2.956 ppm Count: 88 Average Difference: 2.852 +/- 0.780 ppm DATA CS_STAT_INFO CB RMS: 3.076 ppm Count: 85 Average Difference: 2.974 +/- 0.791 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 85 Average Difference: 0.022 +/- 0.472 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.809 -0.677 RESID 216 (Q): C 175.884 175.884 178.218 -2.334 RESID 216 (Q): CA 55.654 55.654 58.653 -2.999 RESID 216 (Q): CB 26.543 26.543 28.146 -1.603 RESID 216 (Q): H 7.722 7.722 8.532 -0.810 RESID 217 (I): N 120.618 120.618 119.301 1.317 RESID 217 (I): C 174.288 174.288 177.193 -2.905 RESID 217 (I): CA 62.109 62.109 63.546 -1.437 RESID 217 (I): CB 34.606 34.606 37.501 -2.895 RESID 217 (I): H 8.234 8.234 8.403 -0.169 RESID 218 (G): N 106.818 106.818 108.372 -1.554 RESID 218 (G): C 174.294 174.294 175.911 -1.617 RESID 218 (G): CA 44.102 44.102 47.047 -2.945 RESID 218 (G): H 8.290 8.290 8.155 0.135 RESID 219 (K): N 124.168 124.168 123.095 1.073 RESID 219 (K): C 175.103 175.103 178.736 -3.633 RESID 219 (K): CA 56.597 56.597 59.273 -2.676 RESID 219 (K): CB 30.212 30.212 32.352 -2.140 RESID 219 (K): H 7.673 7.673 8.044 -0.371 RESID 220 (L): N 118.471 118.471 121.414 -2.943 RESID 220 (L): C 176.105 176.105 178.141 -2.036 RESID 220 (L): CA 54.509 54.509 58.103 -3.594 RESID 220 (L): CB 38.992 38.992 41.712 -2.720 RESID 220 (L): H 7.737 7.737 8.298 -0.561 RESID 221 (R): N 117.401 117.401 119.016 -1.615 RESID 221 (R): C 176.196 176.196 178.870 -2.674 RESID 221 (R): CA 57.792 57.792 60.421 -2.629 RESID 221 (R): CB 26.422 26.422 29.934 -3.512 RESID 221 (R): H 8.749 8.749 8.314 0.435 RESID 222 (S): N 116.621 116.621 115.550 1.071 RESID 222 (S): C 174.082 174.082 176.648 -2.566 RESID 222 (S): CA 58.582 58.582 61.806 -3.224 RESID 222 (S): CB 59.867 59.867 63.031 -3.164 RESID 222 (S): H 8.074 8.074 8.245 -0.171 RESID 223 (E): N 124.129 124.129 121.527 2.602 RESID 223 (E): C 176.329 176.329 179.232 -2.903 RESID 223 (E): CA 56.112 56.112 59.262 -3.150 RESID 223 (E): CB 24.713 24.713 29.503 -4.790 RESID 223 (E): H 7.933 7.933 8.188 -0.255 RESID 224 (L): N 121.246 121.246 119.780 1.466 RESID 224 (L): C 176.161 176.161 179.033 -2.872 RESID 224 (L): CA 54.763 54.763 58.353 -3.590 RESID 224 (L): CB 38.424 38.424 41.679 -3.255 RESID 224 (L): H 8.896 8.896 8.439 0.457 RESID 225 (E): N 119.105 119.105 120.474 -1.369 RESID 225 (E): C 176.838 176.838 179.175 -2.337 RESID 225 (E): CA 56.181 56.181 59.348 -3.167 RESID 225 (E): CB 25.904 25.904 29.729 -3.825 RESID 225 (E): H 7.945 7.945 8.279 -0.334 RESID 226 (M): N 119.662 119.662 118.235 1.427 RESID 226 (M): C 176.072 176.072 178.896 -2.824 RESID 226 (M): CA 55.788 55.788 59.508 -3.720 RESID 226 (M): CB 30.023 30.023 32.816 -2.792 RESID 226 (M): H 7.536 7.536 8.093 -0.557 RESID 227 (V): N 119.981 119.981 119.449 0.532 RESID 227 (V): C 175.285 175.285 177.832 -2.547 RESID 227 (V): CA 62.618 62.618 66.580 -3.962 RESID 227 (V): CB 28.816 28.816 31.483 -2.667 RESID 227 (V): H 7.900 7.900 8.299 -0.399 RESID 228 (S): N 115.349 115.349 116.004 -0.655 RESID 228 (S): C 174.318 174.318 177.068 -2.750 RESID 228 (S): CA 59.142 59.142 61.532 -2.390 RESID 228 (S): H 8.856 8.856 8.448 0.408 RESID 229 (G): N 111.327 111.327 109.643 1.684 RESID 229 (G): C 172.592 172.592 175.599 -3.007 RESID 229 (G): CA 44.426 44.426 47.416 -2.990 RESID 229 (G): H 8.597 8.597 8.389 0.208 RESID 230 (N): N 122.800 122.800 120.834 1.966 RESID 230 (N): C 174.260 174.260 177.952 -3.692 RESID 230 (N): CA 52.423 52.423 55.611 -3.188 RESID 230 (N): CB 35.372 35.372 38.053 -2.681 RESID 230 (N): H 7.687 7.687 7.389 0.298 RESID 231 (V): N 119.849 119.849 116.462 3.387 RESID 231 (V): C 174.278 174.278 177.470 -3.192 RESID 231 (V): CA 63.781 63.781 65.694 -1.913 RESID 231 (V): CB 28.381 28.381 31.316 -2.934 RESID 231 (V): H 8.249 8.249 8.469 -0.220 RESID 232 (R): N 120.982 120.982 121.313 -0.331 RESID 232 (R): C 175.510 175.510 178.292 -2.782 RESID 232 (R): CA 56.964 56.964 59.867 -2.903 RESID 232 (R): CB 26.517 26.517 30.299 -3.782 RESID 232 (R): H 8.298 8.298 7.718 0.580 RESID 233 (V): N 118.982 118.982 120.027 -1.045 RESID 233 (V): C 174.662 174.662 178.409 -3.747 RESID 233 (V): CA 64.349 64.349 66.450 -2.101 RESID 233 (V): CB 28.358 28.358 31.747 -3.389 RESID 233 (V): H 7.689 7.689 8.018 -0.329 RESID 234 (M): N 118.900 118.900 117.851 1.049 RESID 234 (M): C 174.108 174.108 178.785 -4.677 RESID 234 (M): CA 57.603 57.603 59.507 -1.904 RESID 234 (M): CB 30.073 30.073 32.256 -2.183 RESID 234 (M): H 8.504 8.504 8.243 0.261 RESID 235 (S): N 111.867 111.867 115.379 -3.512 RESID 235 (S): C 174.226 174.226 176.849 -2.623 RESID 235 (S): CA 58.325 58.325 61.702 -3.377 RESID 235 (S): CB 60.022 60.022 63.174 -3.152 RESID 235 (S): H 8.875 8.875 8.191 0.684 RESID 236 (E): N 120.993 120.993 121.521 -0.528 RESID 236 (E): C 176.365 176.365 179.120 -2.755 RESID 236 (E): CA 56.471 56.471 59.359 -2.888 RESID 236 (E): CB 26.050 26.050 29.550 -3.500 RESID 236 (E): H 8.325 8.325 8.237 0.088 RESID 237 (M): N 118.424 118.424 119.081 -0.657 RESID 237 (M): C 173.979 173.979 178.491 -4.512 RESID 237 (M): CA 57.773 57.773 60.004 -2.231 RESID 237 (M): CB 30.488 30.488 32.871 -2.383 RESID 237 (M): H 8.497 8.497 8.293 0.204 RESID 238 (L): N 115.493 115.493 117.116 -1.623 RESID 238 (L): C 175.229 175.229 178.077 -2.848 RESID 238 (L): CA 53.967 53.967 56.157 -2.190 RESID 238 (L): CB 38.498 38.498 41.444 -2.946 RESID 238 (L): H 8.065 8.065 7.882 0.183 RESID 239 (T): N 115.280 115.280 113.694 1.586 RESID 239 (T): C 172.074 172.074 175.843 -3.769 RESID 239 (T): CA 62.017 62.017 65.301 -3.284 RESID 239 (T): CB 66.183 66.183 68.871 -2.688 RESID 239 (T): H 7.786 7.786 7.756 0.030 RESID 240 (E): N 119.535 119.535 119.811 -0.276 RESID 240 (E): C 174.572 174.572 176.986 -2.414 RESID 240 (E): CA 54.950 54.950 58.434 -3.483 RESID 240 (E): CB 28.573 28.573 30.438 -1.865 RESID 240 (E): H 7.950 7.950 7.860 0.090 RESID 241 (L): N 118.830 118.830 119.535 -0.705 RESID 241 (L): C 173.195 173.195 175.964 -2.769 RESID 241 (L): CA 51.771 51.771 53.607 -1.836 RESID 241 (L): CB 39.853 39.853 43.880 -4.027 RESID 241 (L): H 8.200 8.200 7.916 0.284 RESID 242 (V): N 125.438 125.438 122.475 2.963 RESID 242 (V): C 174.010 174.010 175.256 -1.246 RESID 242 (V): CA 56.878 56.878 61.471 -4.593 RESID 242 (V): CB 29.360 29.360 31.891 -2.531 RESID 242 (V): H 8.681 8.681 8.494 0.187 RESID 243 (P): C 174.062 174.062 176.830 -2.768 RESID 243 (P): CA 63.189 63.189 65.509 -2.320 RESID 243 (P): CB 28.862 28.862 31.665 -2.803 RESID 244 (T): N 100.600 100.600 104.996 -4.396 RESID 244 (T): C 171.681 171.681 175.001 -3.320 RESID 244 (T): CA 59.255 59.255 63.901 -4.646 RESID 244 (T): CB 65.590 65.590 68.592 -3.002 RESID 244 (T): H 6.989 6.989 7.929 -0.940 RESID 245 (Q): N 119.040 119.040 118.302 0.738 RESID 245 (Q): C 172.144 172.144 176.022 -3.878 RESID 245 (Q): CA 51.589 51.589 55.097 -3.508 RESID 245 (Q): CB 27.300 27.300 30.031 -2.731 RESID 245 (Q): H 7.760 7.760 7.806 -0.046 RESID 246 (A): N 124.145 124.145 123.879 0.266 RESID 246 (A): C 173.618 173.618 177.415 -3.797 RESID 246 (A): CA 49.243 49.243 53.016 -3.773 RESID 246 (A): CB 16.319 16.319 19.334 -3.015 RESID 246 (A): H 7.396 7.396 7.682 -0.286 RESID 247 (E): N 124.137 124.137 123.044 1.093 RESID 247 (E): C 172.922 172.922 176.515 -3.593 RESID 247 (E): CA 51.813 51.813 54.770 -2.957 RESID 247 (E): CB 25.936 25.936 29.081 -3.145 RESID 247 (E): H 9.570 9.570 8.399 1.171 RESID 248 (P): C 175.691 175.691 177.754 -2.063 RESID 248 (P): CA 63.398 63.398 66.346 -2.948 RESID 248 (P): CB 28.855 28.855 31.744 -2.889 RESID 249 (A): N 118.344 118.344 119.609 -1.265 RESID 249 (A): C 178.040 178.040 179.164 -1.124 RESID 249 (A): CA 52.281 52.281 55.069 -2.788 RESID 249 (A): CB 15.317 15.317 17.733 -2.416 RESID 249 (A): H 8.887 8.887 8.548 0.339 RESID 250 (D): N 118.303 118.303 119.313 -1.010 RESID 250 (D): C 174.875 174.875 178.723 -3.848 RESID 250 (D): CA 53.880 53.880 57.168 -3.288 RESID 250 (D): CB 38.062 38.062 40.190 -2.128 RESID 250 (D): H 7.302 7.302 8.342 -1.040 RESID 251 (L): N 119.787 119.787 120.282 -0.495 RESID 251 (L): C 176.701 176.701 179.060 -2.359 RESID 251 (L): CA 54.573 54.573 58.219 -3.647 RESID 251 (L): CB 37.799 37.799 41.817 -4.018 RESID 251 (L): H 7.909 7.909 8.426 -0.517 RESID 252 (E): N 120.267 120.267 119.841 0.426 RESID 252 (E): C 175.517 175.517 179.191 -3.674 RESID 252 (E): CA 56.046 56.046 59.589 -3.543 RESID 252 (E): CB 25.980 25.980 29.552 -3.572 RESID 252 (E): H 8.501 8.501 8.250 0.251 RESID 253 (L): N 121.018 121.018 122.135 -1.117 RESID 253 (L): C 175.463 175.463 178.511 -3.048 RESID 253 (L): CA 54.798 54.798 57.842 -3.044 RESID 253 (L): CB 37.980 37.980 41.858 -3.878 RESID 253 (L): H 7.546 7.546 8.059 -0.513 RESID 254 (L): N 119.271 119.271 118.994 0.277 RESID 254 (L): C 175.535 175.535 179.378 -3.843 RESID 254 (L): CA 55.245 55.245 58.215 -2.970 RESID 254 (L): CB 39.127 39.127 41.391 -2.264 RESID 254 (L): H 8.420 8.420 8.420 0.000 RESID 255 (Q): N 117.933 117.933 118.967 -1.034 RESID 255 (Q): C 176.052 176.052 178.284 -2.232 RESID 255 (Q): CA 55.779 55.779 58.932 -3.154 RESID 255 (Q): CB 25.056 25.056 28.304 -3.248 RESID 255 (Q): H 8.158 8.158 8.495 -0.337 RESID 256 (E): N 120.823 120.823 120.440 0.383 RESID 256 (E): C 177.433 177.433 179.309 -1.876 RESID 256 (E): CA 55.639 55.639 59.465 -3.826 RESID 256 (E): CB 26.331 26.331 29.534 -3.203 RESID 256 (E): H 8.216 8.216 8.132 0.084 RESID 257 (L): N 123.818 123.818 120.010 3.808 RESID 257 (L): C 175.261 175.261 178.547 -3.286 RESID 257 (L): CA 55.548 55.548 57.997 -2.449 RESID 257 (L): CB 39.017 39.017 41.393 -2.376 RESID 257 (L): H 9.221 9.221 8.490 0.731 RESID 258 (N): N 119.504 119.504 117.639 1.865 RESID 258 (N): C 173.052 173.052 177.584 -4.532 RESID 258 (N): CA 55.145 55.145 56.669 -1.524 RESID 258 (N): CB 35.879 35.879 38.686 -2.807 RESID 258 (N): H 8.840 8.840 8.207 0.633 RESID 259 (R): N 117.032 117.032 119.736 -2.704 RESID 259 (R): C 176.967 176.967 178.750 -1.783 RESID 259 (R): CA 57.059 57.059 60.018 -2.959 RESID 259 (R): CB 27.532 27.532 30.191 -2.659 RESID 259 (R): H 8.217 8.217 8.376 -0.159 RESID 260 (T): N 116.860 116.860 117.131 -0.271 RESID 260 (T): C 174.260 174.260 176.578 -2.318 RESID 260 (T): CA 63.942 63.942 67.006 -3.064 RESID 260 (T): CB 66.428 66.428 68.397 -1.969 RESID 260 (T): H 8.516 8.516 8.171 0.345 RESID 261 (C): N 119.944 119.944 120.341 -0.397 RESID 261 (C): C 174.424 174.424 176.905 -2.481 RESID 261 (C): CA 61.954 61.954 63.267 -1.313 RESID 261 (C): CB 23.613 23.613 26.126 -2.513 RESID 261 (C): H 9.419 9.419 8.308 1.111 RESID 262 (R): N 122.987 122.987 119.688 3.299 RESID 262 (R): C 176.031 176.031 178.740 -2.709 RESID 262 (R): CA 56.406 56.406 59.461 -3.055 RESID 262 (R): CB 26.096 26.096 30.011 -3.915 RESID 262 (R): H 8.858 8.858 8.323 0.535 RESID 263 (A): N 124.452 124.452 122.204 2.248 RESID 263 (A): C 178.320 178.320 179.895 -1.575 RESID 263 (A): CA 52.209 52.209 55.001 -2.792 RESID 263 (A): CB 14.774 14.774 18.401 -3.627 RESID 263 (A): H 7.541 7.541 8.043 -0.502 RESID 264 (M): N 118.621 118.621 117.160 1.461 RESID 264 (M): C 174.346 174.346 178.563 -4.217 RESID 264 (M): CA 57.217 57.217 59.100 -1.883 RESID 264 (M): CB 29.131 29.131 32.638 -3.507 RESID 264 (M): H 9.019 9.019 8.021 0.998 RESID 265 (Q): N 119.286 119.286 119.469 -0.183 RESID 265 (Q): C 173.685 173.685 178.561 -4.876 RESID 265 (Q): CA 56.680 56.680 59.294 -2.614 RESID 265 (Q): CB 25.289 25.289 28.402 -3.114 RESID 265 (Q): H 9.002 9.002 8.480 0.522 RESID 266 (Q): N 117.191 117.191 118.605 -1.414 RESID 266 (Q): C 175.243 175.243 178.149 -2.906 RESID 266 (Q): CA 56.238 56.238 59.231 -2.993 RESID 266 (Q): CB 24.736 24.736 28.449 -3.713 RESID 266 (Q): H 7.659 7.659 8.203 -0.544 RESID 267 (R): N 115.138 115.138 118.370 -3.232 RESID 267 (R): C 176.405 176.405 178.673 -2.268 RESID 267 (R): CA 55.376 55.376 59.000 -3.624 RESID 267 (R): CB 26.969 26.969 30.189 -3.220 RESID 267 (R): H 7.364 7.364 7.475 -0.111 RESID 268 (V): N 122.369 122.369 120.885 1.484 RESID 268 (V): C 173.947 173.947 177.529 -3.582 RESID 268 (V): CA 64.595 64.595 66.780 -2.185 RESID 268 (V): CB 28.647 28.647 31.690 -3.043 RESID 268 (V): H 8.437 8.437 8.138 0.299 RESID 269 (L): N 117.363 117.363 118.464 -1.101 RESID 269 (L): C 177.233 177.233 178.116 -0.883 RESID 269 (L): CA 54.760 54.760 57.185 -2.425 RESID 269 (L): CB 38.563 38.563 41.628 -3.065 RESID 269 (L): H 8.467 8.467 8.225 0.242 RESID 270 (E): N 116.861 116.861 118.044 -1.183 RESID 270 (E): C 175.279 175.279 177.956 -2.677 RESID 270 (E): CA 55.082 55.082 58.001 -2.919 RESID 270 (E): CB 27.296 27.296 30.666 -3.370 RESID 270 (E): H 7.785 7.785 7.847 -0.062 RESID 271 (L): N 121.119 121.119 120.352 0.767 RESID 271 (L): C 175.019 175.019 179.275 -4.256 RESID 271 (L): CA 53.793 53.793 57.505 -3.712 RESID 271 (L): CB 39.961 39.961 42.610 -2.649 RESID 271 (L): H 7.873 7.873 8.061 -0.188 RESID 272 (I): N 116.835 116.835 120.098 -3.263 RESID 272 (I): C 171.912 171.912 175.428 -3.516 RESID 272 (I): CA 65.106 65.106 67.265 -2.159 RESID 272 (I): CB 33.960 33.960 35.349 -1.389 RESID 272 (I): H 7.517 7.517 8.155 -0.638 RESID 273 (P): C 174.358 174.358 177.518 -3.160 RESID 273 (P): CA 61.682 61.682 65.251 -3.569 RESID 273 (P): CB 28.405 28.405 31.304 -2.899 RESID 274 (Q): N 113.973 113.973 114.355 -0.382 RESID 274 (Q): C 172.799 172.799 175.542 -2.743 RESID 274 (Q): CA 52.980 52.980 55.672 -2.692 RESID 274 (Q): CB 27.888 27.888 29.414 -1.526 RESID 274 (Q): H 7.970 7.970 7.735 0.235 RESID 275 (I): N 117.568 117.568 121.868 -4.300 RESID 275 (I): C 171.154 171.154 174.991 -3.837 RESID 275 (I): CB 35.427 35.427 35.926 -0.499 RESID 275 (I): H 7.324 7.324 7.688 -0.364 RESID 279 (Q): C 175.243 175.243 175.095 0.148 RESID 279 (Q): CB 24.649 24.649 30.578 -5.929 RESID 280 (L): N 119.791 119.791 123.066 -3.275 RESID 280 (L): CA 53.856 53.856 55.048 -1.192 RESID 280 (L): CB 38.819 38.819 43.246 -4.427 RESID 280 (L): H 8.403 8.403 8.683 -0.280 RESID 281 (T): C 172.098 172.098 176.671 -4.573 RESID 281 (T): CA 65.090 65.090 67.350 -2.260 RESID 282 (E): N 119.449 119.449 120.687 -1.238 RESID 282 (E): C 175.603 175.603 178.768 -3.165 RESID 282 (E): CA 56.717 56.717 60.178 -3.461 RESID 282 (E): CB 25.944 25.944 29.308 -3.364 RESID 282 (E): H 7.694 7.694 8.765 -1.071 RESID 283 (E): N 118.293 118.293 118.453 -0.160 RESID 283 (E): C 176.332 176.332 179.095 -2.763 RESID 283 (E): CA 56.514 56.514 59.342 -2.828 RESID 283 (E): CB 26.038 26.038 29.422 -3.385 RESID 283 (E): H 7.737 7.737 8.408 -0.671 RESID 284 (L): N 120.001 120.001 120.375 -0.374 RESID 284 (L): C 175.288 175.288 179.113 -3.825 RESID 284 (L): CA 55.205 55.205 58.197 -2.992 RESID 284 (L): CB 38.787 38.787 41.730 -2.943 RESID 284 (L): H 8.517 8.517 8.355 0.162 RESID 285 (L): N 119.212 119.212 119.403 -0.191 RESID 285 (L): C 177.226 177.226 179.296 -2.070 RESID 285 (L): CA 55.113 55.113 58.071 -2.958 RESID 285 (L): CB 38.109 38.109 41.589 -3.480 RESID 285 (L): H 8.235 8.235 8.317 -0.082 RESID 286 (I): N 121.614 121.614 119.954 1.660 RESID 286 (I): C 175.258 175.258 178.269 -3.011 RESID 286 (I): CA 61.672 61.672 65.855 -4.183 RESID 286 (I): CB 35.367 35.367 37.721 -2.354 RESID 286 (I): H 7.897 7.897 8.013 -0.116 RESID 287 (V): N 120.630 120.630 120.707 -0.077 RESID 287 (V): C 175.059 175.059 177.935 -2.876 RESID 287 (V): CA 63.791 63.791 67.352 -3.561 RESID 287 (V): CB 28.050 28.050 31.479 -3.429 RESID 287 (V): H 8.074 8.074 8.421 -0.347 RESID 288 (N): N 118.024 118.024 117.942 0.082 RESID 288 (N): C 173.553 173.553 177.787 -4.234 RESID 288 (N): CA 54.660 54.660 55.986 -1.326 RESID 288 (N): CB 35.868 35.868 37.665 -1.797 RESID 288 (N): H 8.593 8.593 8.195 0.398 RESID 289 (D): N 119.461 119.461 120.388 -0.927 RESID 289 (D): C 175.722 175.722 178.492 -2.770 RESID 289 (D): CA 54.534 54.534 57.302 -2.768 RESID 289 (D): CB 37.273 37.273 40.297 -3.024 RESID 289 (D): H 8.089 8.089 8.494 -0.405 RESID 290 (N): N 120.079 120.079 118.686 1.393 RESID 290 (N): C 175.732 175.732 177.715 -1.983 RESID 290 (N): CA 52.586 52.586 55.593 -3.007 RESID 290 (N): CB 34.256 34.256 38.349 -4.093 RESID 290 (N): H 8.527 8.527 8.370 0.157 RESID 291 (L): N 123.651 123.651 122.222 1.429 RESID 291 (L): C 172.549 172.549 178.283 -5.734 RESID 291 (L): CA 54.337 54.337 58.468 -4.131 RESID 291 (L): CB 37.917 37.917 41.789 -3.872 RESID 291 (L): H 8.727 8.727 8.616 0.111 RESID 292 (N): N 115.787 115.787 118.039 -2.252 RESID 292 (N): C 175.649 175.649 178.004 -2.355 RESID 292 (N): CA 53.454 53.454 56.203 -2.749 RESID 292 (N): CB 34.488 34.488 37.658 -3.170 RESID 292 (N): H 8.188 8.188 8.429 -0.241 RESID 293 (N): N 117.369 117.369 119.932 -2.563 RESID 293 (N): C 174.770 174.770 177.932 -3.162 RESID 293 (N): CA 53.773 53.773 56.170 -2.397 RESID 293 (N): CB 35.711 35.711 38.260 -2.549 RESID 293 (N): H 8.170 8.170 8.220 -0.050 RESID 294 (V): N 119.429 119.429 120.656 -1.227 RESID 294 (V): C 175.183 175.183 177.822 -2.639 RESID 294 (V): CA 62.763 62.763 66.928 -4.165 RESID 294 (V): CB 28.450 28.450 31.768 -3.318 RESID 294 (V): H 7.971 7.971 8.352 -0.381 RESID 295 (F): N 122.716 122.716 121.038 1.678 RESID 295 (F): C 176.583 176.583 177.386 -0.803 RESID 295 (F): CA 55.778 55.778 62.011 -6.233 RESID 295 (F): CB 33.736 33.736 39.028 -5.292 RESID 295 (F): H 8.283 8.283 8.233 0.050 RESID 296 (L): N 122.248 122.248 119.706 2.542 RESID 296 (L): C 177.263 177.263 179.515 -2.252 RESID 296 (L): CA 55.294 55.294 57.798 -2.504 RESID 296 (L): CB 38.616 38.616 41.797 -3.181 RESID 296 (L): H 7.967 7.967 8.414 -0.447 RESID 297 (R): N 118.949 118.949 118.130 0.819 RESID 297 (R): C 176.485 176.485 178.853 -2.368 RESID 297 (R): CA 56.596 56.596 59.855 -3.259 RESID 297 (R): CB 27.926 27.926 30.176 -2.250 RESID 297 (R): H 7.904 7.904 8.398 -0.494 RESID 298 (H): N 123.600 123.600 119.756 3.844 RESID 298 (H): C 173.310 173.310 176.967 -3.657 RESID 298 (H): CA 56.693 56.693 58.822 -2.129 RESID 298 (H): CB 27.855 27.855 30.231 -2.376 RESID 298 (H): H 9.171 9.171 8.579 0.592 RESID 299 (E): N 120.562 120.562 119.754 0.808 RESID 299 (E): C 176.248 176.248 178.963 -2.715 RESID 299 (E): CA 56.660 56.660 59.621 -2.962 RESID 299 (E): CB 25.956 25.956 29.209 -3.253 RESID 299 (E): H 8.438 8.438 8.314 0.124 RESID 300 (R): N 118.855 118.855 118.583 0.272 RESID 300 (R): C 174.233 174.233 178.554 -4.321 RESID 300 (R): CA 56.507 56.507 59.601 -3.094 RESID 300 (R): CB 26.951 26.951 30.229 -3.278 RESID 300 (R): H 7.625 7.625 8.144 -0.519 RESID 301 (F): N 121.788 121.788 121.444 0.344 RESID 301 (F): C 174.033 174.033 177.136 -3.103 RESID 301 (F): CA 58.511 58.511 61.506 -2.995 RESID 301 (F): CB 37.233 37.233 39.090 -1.857 RESID 301 (F): H 8.105 8.105 8.433 -0.328 RESID 302 (E): N 118.112 118.112 118.370 -0.258 RESID 302 (E): C 176.598 176.598 179.366 -2.768 RESID 302 (E): CA 55.181 55.181 59.588 -4.407 RESID 302 (E): CB 27.261 27.261 28.898 -1.637 RESID 302 (E): H 8.614 8.614 8.436 0.178 RESID 303 (R): N 121.081 121.081 120.050 1.031 RESID 303 (R): C 175.930 175.930 178.829 -2.899 RESID 303 (R): CA 56.460 56.460 59.401 -2.941 RESID 303 (R): CB 26.617 26.617 30.061 -3.444 RESID 303 (R): H 8.012 8.012 8.139 -0.127 RESID 304 (F): N 118.594 118.594 117.958 0.636 RESID 304 (F): C 175.389 175.389 178.130 -2.741 RESID 304 (F): CA 56.578 56.578 61.361 -4.783 RESID 304 (F): CB 35.585 35.585 38.642 -3.057 RESID 304 (F): H 8.012 8.012 8.110 -0.098 RESID 305 (R): N 119.679 119.679 119.504 0.175 RESID 305 (R): C 174.217 174.217 177.886 -3.669 RESID 305 (R): CA 56.212 56.212 58.888 -2.676 RESID 305 (R): CB 28.037 28.037 30.199 -2.162 RESID 305 (R): H 8.398 8.398 8.021 0.377 RESID 306 (T): N 106.943 106.943 108.604 -1.661 RESID 306 (T): C 172.481 172.481 175.699 -3.218 RESID 306 (T): CA 58.879 58.879 62.477 -3.598 RESID 306 (T): CB 66.999 66.999 69.618 -2.619 RESID 306 (T): H 7.861 7.861 7.892 -0.031 RESID 307 (G): N 110.589 110.589 110.631 -0.042 RESID 307 (G): CA 42.848 42.848 45.189 -2.341 RESID 307 (G): H 7.812 7.812 7.861 -0.049 RESID 308 (Q): N 120.087 120.087 119.034 1.053 RESID 308 (Q): CA 52.420 52.420 53.950 -1.530 RESID 308 (Q): CB 26.559 26.559 30.643 -4.084 RESID 308 (Q): H 8.107 8.107 8.159 -0.052 N HA C CA CB H RESID 217 (I): 1.317 ----- -2.905 -1.437 -2.895 -0.169 RESID 218 (G): -1.554 ----- -1.617 -2.945 ----- 0.135 RESID 219 (K): 1.073 ----- -3.633 -2.676 -2.140 -0.371 RESID 220 (L): -2.943 ----- -2.036 -3.594 -2.720 -0.561 RESID 221 (R): -1.615 ----- -2.674 -2.629 -3.512 0.435 RESID 222 (S): 1.071 ----- -2.566 -3.224 -3.164 -0.171 RESID 223 (E): 2.602 ----- -2.903 -3.150 -4.790 -0.255 RESID 224 (L): 1.466 ----- -2.872 -3.590 -3.255 0.457 RESID 225 (E): -1.369 ----- -2.337 -3.167 -3.825 -0.334 RESID 226 (M): 1.427 ----- -2.824 -3.720 -2.792 -0.557 RESID 227 (V): 0.532 ----- -2.547 -3.962 -2.667 -0.399 RESID 228 (S): -0.655 ----- -2.750 -2.390 ----- 0.408 RESID 229 (G): 1.684 ----- -3.007 -2.990 ----- 0.208 RESID 230 (N): 1.966 ----- -3.692 -3.188 -2.681 0.298 RESID 231 (V): 3.387 ----- -3.192 -1.913 -2.934 -0.220 RESID 232 (R): -0.331 ----- -2.782 -2.903 -3.782 0.580 RESID 233 (V): -1.045 ----- -3.747 -2.101 -3.389 -0.329 RESID 234 (M): 1.049 ----- -4.677 -1.904 -2.183 0.261 RESID 235 (S): -3.512 ----- -2.623 -3.377 -3.152 0.684 RESID 236 (E): -0.528 ----- -2.755 -2.888 -3.500 0.088 RESID 237 (M): -0.657 ----- -4.512 -2.231 -2.383 0.204 RESID 238 (L): -1.623 ----- -2.848 -2.190 -2.946 0.183 RESID 239 (T): 1.586 ----- -3.769 -3.284 -2.688 0.030 RESID 240 (E): -0.276 ----- -2.414 -3.483 -1.865 0.090 RESID 241 (L): -0.705 ----- -2.769 -1.836 -4.027 0.284 RESID 242 (V): 2.963 ----- -1.246 -4.593 -2.531 0.187 RESID 243 (P): ----- ----- -2.768 -2.320 -2.803 ----- RESID 244 (T): -4.396 ----- -3.320 -4.646 -3.002 -0.940 RESID 245 (Q): 0.738 ----- -3.878 -3.508 -2.731 -0.046 RESID 246 (A): 0.266 ----- -3.797 -3.773 -3.015 -0.286 RESID 247 (E): 1.093 ----- -3.593 -2.957 -3.145 1.171 RESID 248 (P): ----- ----- -2.063 -2.948 -2.889 ----- RESID 249 (A): -1.265 ----- -1.124 -2.788 -2.416 0.339 RESID 250 (D): -1.010 ----- -3.848 -3.288 -2.128 -1.040 RESID 251 (L): -0.495 ----- -2.359 -3.647 -4.018 -0.517 RESID 252 (E): 0.426 ----- -3.674 -3.543 -3.572 0.251 RESID 253 (L): -1.117 ----- -3.048 -3.044 -3.878 -0.513 RESID 254 (L): 0.277 ----- -3.843 -2.970 -2.264 0.000 RESID 255 (Q): -1.034 ----- -2.232 -3.154 -3.248 -0.337 RESID 256 (E): 0.383 ----- -1.876 -3.826 -3.203 0.084 RESID 257 (L): 3.808 ----- -3.286 -2.449 -2.376 0.731 RESID 258 (N): 1.865 ----- -4.532 -1.524 -2.807 0.633 RESID 259 (R): -2.704 ----- -1.783 -2.959 -2.659 -0.159 RESID 260 (T): -0.271 ----- -2.318 -3.064 -1.969 0.345 RESID 261 (C): -0.397 ----- -2.481 -1.313 -2.513 1.111 RESID 262 (R): 3.299 ----- -2.709 -3.055 -3.915 0.535 RESID 263 (A): 2.248 ----- -1.575 -2.792 -3.627 -0.502 RESID 264 (M): 1.461 ----- -4.217 -1.883 -3.507 0.998 RESID 265 (Q): -0.183 ----- -4.876 -2.614 -3.114 0.522 RESID 266 (Q): -1.414 ----- -2.906 -2.993 -3.713 -0.544 RESID 267 (R): -3.232 ----- -2.268 -3.624 -3.220 -0.111 RESID 268 (V): 1.484 ----- -3.582 -2.185 -3.043 0.299 RESID 269 (L): -1.101 ----- -0.883 -2.425 -3.065 0.242 RESID 270 (E): -1.183 ----- -2.677 -2.919 -3.370 -0.062 RESID 271 (L): 0.767 ----- -4.256 -3.712 -2.649 -0.188 RESID 272 (I): -3.263 ----- -3.516 -2.159 -1.389 -0.638 RESID 273 (P): ----- ----- -3.160 -3.569 -2.899 ----- RESID 274 (Q): -0.382 ----- -2.743 -2.692 -1.526 0.235 RESID 275 (I): -4.300 ----- -3.837 ----- -0.499 -0.364 RESID 279 (Q): ----- ----- 0.148 ----- -5.929 ----- RESID 280 (L): -3.275 ----- ----- -1.192 -4.427 -0.280 RESID 281 (T): ----- ----- -4.573 -2.260 ----- ----- RESID 282 (E): -1.238 ----- -3.165 -3.461 -3.364 -1.071 RESID 283 (E): -0.160 ----- -2.763 -2.828 -3.385 -0.671 RESID 284 (L): -0.374 ----- -3.825 -2.992 -2.943 0.162 RESID 285 (L): -0.191 ----- -2.070 -2.958 -3.480 -0.082 RESID 286 (I): 1.660 ----- -3.011 -4.183 -2.354 -0.116 RESID 287 (V): -0.077 ----- -2.876 -3.561 -3.429 -0.347 RESID 288 (N): 0.082 ----- -4.234 -1.326 -1.797 0.398 RESID 289 (D): -0.927 ----- -2.770 -2.768 -3.024 -0.405 RESID 290 (N): 1.393 ----- -1.983 -3.007 -4.093 0.157 RESID 291 (L): 1.429 ----- -5.734 -4.131 -3.872 0.111 RESID 292 (N): -2.252 ----- -2.355 -2.749 -3.170 -0.241 RESID 293 (N): -2.563 ----- -3.162 -2.397 -2.549 -0.050 RESID 294 (V): -1.227 ----- -2.639 -4.165 -3.318 -0.381 RESID 295 (F): 1.678 ----- -0.803 -6.233 -5.292 0.050 RESID 296 (L): 2.542 ----- -2.252 -2.504 -3.181 -0.447 RESID 297 (R): 0.819 ----- -2.368 -3.259 -2.250 -0.494 RESID 298 (H): 3.844 ----- -3.657 -2.129 -2.376 0.592 RESID 299 (E): 0.808 ----- -2.715 -2.962 -3.253 0.124 RESID 300 (R): 0.272 ----- -4.321 -3.094 -3.278 -0.519 RESID 301 (F): 0.344 ----- -3.103 -2.995 -1.857 -0.328 RESID 302 (E): -0.258 ----- -2.768 -4.407 -1.637 0.178 RESID 303 (R): 1.031 ----- -2.899 -2.941 -3.444 -0.127 RESID 304 (F): 0.636 ----- -2.741 -4.783 -3.057 -0.098 RESID 305 (R): 0.175 ----- -3.669 -2.676 -2.162 0.377 RESID 306 (T): -1.661 ----- -3.218 -3.598 -2.619 -0.031 RESID 307 (G): -0.042 ----- ----- -2.341 ----- -0.049 RESID 308 (Q): 1.053 ----- ----- -1.530 -4.084 -0.052 DATA CS_STAT_INFO N RMS: 1.754 ppm Count: 85 Average Difference: 0.017 +/- 1.764 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.099 ppm Count: 87 Average Difference: 2.949 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 3.093 ppm Count: 88 Average Difference: 2.979 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 3.115 ppm Count: 85 Average Difference: 3.003 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 85 Average Difference: 0.024 +/- 0.450 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.522 -0.390 RESID 216 (Q): C 175.884 175.884 178.418 -2.534 RESID 216 (Q): CA 55.654 55.654 58.371 -2.717 RESID 216 (Q): CB 26.543 26.543 28.379 -1.836 RESID 216 (Q): H 7.722 7.722 8.758 -1.036 RESID 217 (I): N 120.618 120.618 119.146 1.472 RESID 217 (I): C 174.288 174.288 178.006 -3.718 RESID 217 (I): CA 62.109 62.109 64.332 -2.224 RESID 217 (I): CB 34.606 34.606 37.091 -2.485 RESID 217 (I): H 8.234 8.234 8.275 -0.041 RESID 218 (G): N 106.818 106.818 108.783 -1.965 RESID 218 (G): C 174.294 174.294 176.143 -1.849 RESID 218 (G): CA 44.102 44.102 47.203 -3.101 RESID 218 (G): H 8.290 8.290 8.424 -0.134 RESID 219 (K): N 124.168 124.168 122.854 1.314 RESID 219 (K): C 175.103 175.103 178.723 -3.620 RESID 219 (K): CA 56.597 56.597 59.136 -2.539 RESID 219 (K): CB 30.212 30.212 32.350 -2.138 RESID 219 (K): H 7.673 7.673 8.050 -0.377 RESID 220 (L): N 118.471 118.471 121.618 -3.147 RESID 220 (L): C 176.105 176.105 178.492 -2.387 RESID 220 (L): CA 54.509 54.509 58.231 -3.722 RESID 220 (L): CB 38.992 38.992 41.820 -2.828 RESID 220 (L): H 7.737 7.737 8.267 -0.530 RESID 221 (R): N 117.401 117.401 118.278 -0.877 RESID 221 (R): C 176.196 176.196 178.779 -2.583 RESID 221 (R): CA 57.792 57.792 60.062 -2.270 RESID 221 (R): CB 26.422 26.422 30.062 -3.640 RESID 221 (R): H 8.749 8.749 8.338 0.411 RESID 222 (S): N 116.621 116.621 116.592 0.029 RESID 222 (S): C 174.082 174.082 176.656 -2.574 RESID 222 (S): CA 58.582 58.582 61.856 -3.274 RESID 222 (S): CB 59.867 59.867 63.066 -3.199 RESID 222 (S): H 8.074 8.074 8.405 -0.331 RESID 223 (E): N 124.129 124.129 121.998 2.131 RESID 223 (E): C 176.329 176.329 179.116 -2.787 RESID 223 (E): CA 56.112 56.112 59.407 -3.295 RESID 223 (E): CB 24.713 24.713 29.699 -4.986 RESID 223 (E): H 7.933 7.933 8.159 -0.226 RESID 224 (L): N 121.246 121.246 120.069 1.177 RESID 224 (L): C 176.161 176.161 179.080 -2.919 RESID 224 (L): CA 54.763 54.763 58.576 -3.813 RESID 224 (L): CB 38.424 38.424 41.724 -3.300 RESID 224 (L): H 8.896 8.896 8.110 0.786 RESID 225 (E): N 119.105 119.105 119.109 -0.004 RESID 225 (E): C 176.838 176.838 179.258 -2.420 RESID 225 (E): CA 56.181 56.181 59.473 -3.292 RESID 225 (E): CB 25.904 25.904 29.497 -3.593 RESID 225 (E): H 7.945 7.945 8.085 -0.140 RESID 226 (M): N 119.662 119.662 119.117 0.545 RESID 226 (M): C 176.072 176.072 178.651 -2.579 RESID 226 (M): CA 55.788 55.788 59.727 -3.939 RESID 226 (M): CB 30.023 30.023 32.692 -2.669 RESID 226 (M): H 7.536 7.536 8.110 -0.574 RESID 227 (V): N 119.981 119.981 119.836 0.145 RESID 227 (V): C 175.285 175.285 177.914 -2.629 RESID 227 (V): CA 62.618 62.618 66.744 -4.126 RESID 227 (V): CB 28.816 28.816 31.377 -2.561 RESID 227 (V): H 7.900 7.900 8.419 -0.519 RESID 228 (S): N 115.349 115.349 115.517 -0.168 RESID 228 (S): C 174.318 174.318 176.713 -2.395 RESID 228 (S): CA 59.142 59.142 61.686 -2.544 RESID 228 (S): H 8.856 8.856 8.318 0.538 RESID 229 (G): N 111.327 111.327 108.799 2.528 RESID 229 (G): C 172.592 172.592 175.960 -3.368 RESID 229 (G): CA 44.426 44.426 47.251 -2.825 RESID 229 (G): H 8.597 8.597 8.365 0.232 RESID 230 (N): N 122.800 122.800 121.073 1.727 RESID 230 (N): C 174.260 174.260 177.904 -3.644 RESID 230 (N): CA 52.423 52.423 55.696 -3.273 RESID 230 (N): CB 35.372 35.372 38.091 -2.719 RESID 230 (N): H 7.687 7.687 8.082 -0.395 RESID 231 (V): N 119.849 119.849 121.034 -1.185 RESID 231 (V): C 174.278 174.278 177.366 -3.088 RESID 231 (V): CA 63.781 63.781 66.776 -2.995 RESID 231 (V): CB 28.381 28.381 31.493 -3.112 RESID 231 (V): H 8.249 8.249 8.452 -0.203 RESID 232 (R): N 120.982 120.982 120.486 0.496 RESID 232 (R): C 175.510 175.510 178.445 -2.935 RESID 232 (R): CA 56.964 56.964 59.907 -2.943 RESID 232 (R): CB 26.517 26.517 30.040 -3.522 RESID 232 (R): H 8.298 8.298 7.946 0.352 RESID 233 (V): N 118.982 118.982 119.545 -0.563 RESID 233 (V): C 174.662 174.662 178.317 -3.655 RESID 233 (V): CA 64.349 64.349 66.337 -1.988 RESID 233 (V): CB 28.358 28.358 31.736 -3.378 RESID 233 (V): H 7.689 7.689 8.109 -0.420 RESID 234 (M): N 118.900 118.900 118.816 0.084 RESID 234 (M): C 174.108 174.108 178.827 -4.719 RESID 234 (M): CA 57.603 57.603 59.578 -1.974 RESID 234 (M): CB 30.073 30.073 31.915 -1.842 RESID 234 (M): H 8.504 8.504 8.236 0.268 RESID 235 (S): N 111.867 111.867 116.243 -4.376 RESID 235 (S): C 174.226 174.226 176.917 -2.691 RESID 235 (S): CA 58.325 58.325 62.158 -3.833 RESID 235 (S): CB 60.022 60.022 63.014 -2.992 RESID 235 (S): H 8.875 8.875 8.471 0.404 RESID 236 (E): N 120.993 120.993 121.904 -0.911 RESID 236 (E): C 176.365 176.365 179.182 -2.817 RESID 236 (E): CA 56.471 56.471 59.431 -2.960 RESID 236 (E): CB 26.050 26.050 29.588 -3.538 RESID 236 (E): H 8.325 8.325 7.957 0.368 RESID 237 (M): N 118.424 118.424 118.932 -0.508 RESID 237 (M): C 173.979 173.979 178.995 -5.016 RESID 237 (M): CA 57.773 57.773 59.689 -1.916 RESID 237 (M): CB 30.488 30.488 32.926 -2.438 RESID 237 (M): H 8.497 8.497 8.309 0.188 RESID 238 (L): N 115.493 115.493 119.776 -4.283 RESID 238 (L): C 175.229 175.229 177.996 -2.767 RESID 238 (L): CA 53.967 53.967 57.938 -3.970 RESID 238 (L): CB 38.498 38.498 41.939 -3.441 RESID 238 (L): H 8.065 8.065 8.603 -0.538 RESID 239 (T): N 115.280 115.280 112.825 2.455 RESID 239 (T): C 172.074 172.074 176.238 -4.164 RESID 239 (T): CA 62.017 62.017 66.031 -4.014 RESID 239 (T): CB 66.183 66.183 69.003 -2.820 RESID 239 (T): H 7.786 7.786 8.073 -0.287 RESID 240 (E): N 119.535 119.535 119.534 0.001 RESID 240 (E): C 174.572 174.572 177.288 -2.716 RESID 240 (E): CA 54.950 54.950 58.025 -3.075 RESID 240 (E): CB 28.573 28.573 30.101 -1.528 RESID 240 (E): H 7.950 7.950 7.856 0.094 RESID 241 (L): N 118.830 118.830 120.314 -1.484 RESID 241 (L): C 173.195 173.195 176.394 -3.199 RESID 241 (L): CA 51.771 51.771 54.751 -2.980 RESID 241 (L): CB 39.853 39.853 42.857 -3.004 RESID 241 (L): H 8.200 8.200 7.816 0.384 RESID 242 (V): N 125.438 125.438 121.989 3.449 RESID 242 (V): C 174.010 174.010 176.075 -2.065 RESID 242 (V): CA 56.878 56.878 60.734 -3.856 RESID 242 (V): CB 29.360 29.360 32.425 -3.065 RESID 242 (V): H 8.681 8.681 8.169 0.512 RESID 243 (P): C 174.062 174.062 177.542 -3.480 RESID 243 (P): CA 63.189 63.189 65.670 -2.481 RESID 243 (P): CB 28.862 28.862 31.628 -2.766 RESID 244 (T): N 100.600 100.600 105.641 -5.041 RESID 244 (T): C 171.681 171.681 175.049 -3.368 RESID 244 (T): CA 59.255 59.255 63.699 -4.444 RESID 244 (T): CB 65.590 65.590 68.684 -3.094 RESID 244 (T): H 6.989 6.989 8.238 -1.249 RESID 245 (Q): N 119.040 119.040 118.668 0.372 RESID 245 (Q): C 172.144 172.144 175.474 -3.330 RESID 245 (Q): CA 51.589 51.589 54.918 -3.329 RESID 245 (Q): CB 27.300 27.300 30.660 -3.360 RESID 245 (Q): H 7.760 7.760 7.667 0.093 RESID 246 (A): N 124.145 124.145 123.192 0.953 RESID 246 (A): C 173.618 173.618 177.048 -3.430 RESID 246 (A): CA 49.243 49.243 52.543 -3.300 RESID 246 (A): CB 16.319 16.319 19.464 -3.145 RESID 246 (A): H 7.396 7.396 7.644 -0.248 RESID 247 (E): N 124.137 124.137 125.454 -1.317 RESID 247 (E): C 172.922 172.922 176.503 -3.581 RESID 247 (E): CA 51.813 51.813 54.270 -2.457 RESID 247 (E): CB 25.936 25.936 30.396 -4.460 RESID 247 (E): H 9.570 9.570 8.600 0.970 RESID 248 (P): C 175.691 175.691 177.886 -2.195 RESID 248 (P): CA 63.398 63.398 65.907 -2.509 RESID 248 (P): CB 28.855 28.855 31.510 -2.655 RESID 249 (A): N 118.344 118.344 120.019 -1.675 RESID 249 (A): C 178.040 178.040 179.584 -1.544 RESID 249 (A): CA 52.281 52.281 55.164 -2.883 RESID 249 (A): CB 15.317 15.317 17.568 -2.251 RESID 249 (A): H 8.887 8.887 8.374 0.513 RESID 250 (D): N 118.303 118.303 119.186 -0.883 RESID 250 (D): C 174.875 174.875 178.735 -3.860 RESID 250 (D): CA 53.880 53.880 57.134 -3.254 RESID 250 (D): CB 38.062 38.062 40.201 -2.139 RESID 250 (D): H 7.302 7.302 8.353 -1.051 RESID 251 (L): N 119.787 119.787 120.381 -0.594 RESID 251 (L): C 176.701 176.701 179.056 -2.355 RESID 251 (L): CA 54.573 54.573 58.294 -3.721 RESID 251 (L): CB 37.799 37.799 41.826 -4.027 RESID 251 (L): H 7.909 7.909 8.421 -0.512 RESID 252 (E): N 120.267 120.267 119.989 0.278 RESID 252 (E): C 175.517 175.517 179.326 -3.809 RESID 252 (E): CA 56.046 56.046 59.708 -3.662 RESID 252 (E): CB 25.980 25.980 29.544 -3.564 RESID 252 (E): H 8.501 8.501 8.165 0.336 RESID 253 (L): N 121.018 121.018 120.551 0.467 RESID 253 (L): C 175.463 175.463 179.398 -3.935 RESID 253 (L): CA 54.798 54.798 57.915 -3.117 RESID 253 (L): CB 37.980 37.980 41.840 -3.860 RESID 253 (L): H 7.546 7.546 8.130 -0.584 RESID 254 (L): N 119.271 119.271 118.960 0.311 RESID 254 (L): C 175.535 175.535 179.325 -3.790 RESID 254 (L): CA 55.245 55.245 58.165 -2.920 RESID 254 (L): CB 39.127 39.127 41.470 -2.343 RESID 254 (L): H 8.420 8.420 8.432 -0.012 RESID 255 (Q): N 117.933 117.933 119.032 -1.099 RESID 255 (Q): C 176.052 176.052 178.316 -2.264 RESID 255 (Q): CA 55.779 55.779 58.972 -3.193 RESID 255 (Q): CB 25.056 25.056 28.307 -3.251 RESID 255 (Q): H 8.158 8.158 8.495 -0.337 RESID 256 (E): N 120.823 120.823 120.440 0.383 RESID 256 (E): C 177.433 177.433 179.367 -1.934 RESID 256 (E): CA 55.639 55.639 59.518 -3.879 RESID 256 (E): CB 26.331 26.331 29.573 -3.242 RESID 256 (E): H 8.216 8.216 8.166 0.050 RESID 257 (L): N 123.818 123.818 119.970 3.848 RESID 257 (L): C 175.261 175.261 178.708 -3.447 RESID 257 (L): CA 55.548 55.548 57.999 -2.451 RESID 257 (L): CB 39.017 39.017 41.464 -2.447 RESID 257 (L): H 9.221 9.221 8.453 0.768 RESID 258 (N): N 119.504 119.504 118.123 1.381 RESID 258 (N): C 173.052 173.052 177.803 -4.751 RESID 258 (N): CA 55.145 55.145 56.812 -1.667 RESID 258 (N): CB 35.879 35.879 38.951 -3.072 RESID 258 (N): H 8.840 8.840 8.463 0.377 RESID 259 (R): N 117.032 117.032 119.741 -2.709 RESID 259 (R): C 176.967 176.967 178.797 -1.830 RESID 259 (R): CA 57.059 57.059 60.039 -2.980 RESID 259 (R): CB 27.532 27.532 30.224 -2.692 RESID 259 (R): H 8.217 8.217 8.417 -0.200 RESID 260 (T): N 116.860 116.860 117.371 -0.511 RESID 260 (T): C 174.260 174.260 176.575 -2.315 RESID 260 (T): CA 63.942 63.942 67.135 -3.192 RESID 260 (T): CB 66.428 66.428 68.394 -1.966 RESID 260 (T): H 8.516 8.516 8.302 0.214 RESID 261 (C): N 119.944 119.944 120.352 -0.408 RESID 261 (C): C 174.424 174.424 176.872 -2.448 RESID 261 (C): CA 61.954 61.954 63.233 -1.279 RESID 261 (C): CB 23.613 23.613 26.081 -2.467 RESID 261 (C): H 9.419 9.419 8.440 0.979 RESID 262 (R): N 122.987 122.987 120.106 2.881 RESID 262 (R): C 176.031 176.031 178.789 -2.758 RESID 262 (R): CA 56.406 56.406 59.690 -3.284 RESID 262 (R): CB 26.096 26.096 30.113 -4.018 RESID 262 (R): H 8.858 8.858 8.373 0.485 RESID 263 (A): N 124.452 124.452 123.126 1.326 RESID 263 (A): C 178.320 178.320 179.882 -1.562 RESID 263 (A): CA 52.209 52.209 54.989 -2.780 RESID 263 (A): CB 14.774 14.774 18.527 -3.753 RESID 263 (A): H 7.541 7.541 8.236 -0.695 RESID 264 (M): N 118.621 118.621 117.642 0.979 RESID 264 (M): C 174.346 174.346 178.444 -4.098 RESID 264 (M): CA 57.217 57.217 59.298 -2.081 RESID 264 (M): CB 29.131 29.131 32.576 -3.445 RESID 264 (M): H 9.019 9.019 8.367 0.652 RESID 265 (Q): N 119.286 119.286 119.878 -0.592 RESID 265 (Q): C 173.685 173.685 178.379 -4.694 RESID 265 (Q): CA 56.680 56.680 59.677 -2.997 RESID 265 (Q): CB 25.289 25.289 28.774 -3.485 RESID 265 (Q): H 9.002 9.002 8.550 0.452 RESID 266 (Q): N 117.191 117.191 118.986 -1.795 RESID 266 (Q): C 175.243 175.243 178.733 -3.490 RESID 266 (Q): CA 56.238 56.238 59.104 -2.866 RESID 266 (Q): CB 24.736 24.736 28.541 -3.805 RESID 266 (Q): H 7.659 7.659 8.265 -0.606 RESID 267 (R): N 115.138 115.138 120.161 -5.023 RESID 267 (R): C 176.405 176.405 179.037 -2.632 RESID 267 (R): CA 55.376 55.376 59.382 -4.006 RESID 267 (R): CB 26.969 26.969 30.296 -3.327 RESID 267 (R): H 7.364 7.364 7.850 -0.486 RESID 268 (V): N 122.369 122.369 120.622 1.747 RESID 268 (V): C 173.947 173.947 178.119 -4.172 RESID 268 (V): CA 64.595 64.595 66.805 -2.210 RESID 268 (V): CB 28.647 28.647 31.843 -3.196 RESID 268 (V): H 8.437 8.437 8.336 0.101 RESID 269 (L): N 117.363 117.363 119.622 -2.259 RESID 269 (L): C 177.233 177.233 178.976 -1.743 RESID 269 (L): CA 54.760 54.760 57.756 -2.996 RESID 269 (L): CB 38.563 38.563 41.671 -3.108 RESID 269 (L): H 8.467 8.467 8.115 0.352 RESID 270 (E): N 116.861 116.861 117.363 -0.502 RESID 270 (E): C 175.279 175.279 177.677 -2.398 RESID 270 (E): CA 55.082 55.082 58.823 -3.741 RESID 270 (E): CB 27.296 27.296 29.922 -2.626 RESID 270 (E): H 7.785 7.785 7.895 -0.110 RESID 271 (L): N 121.119 121.119 118.391 2.728 RESID 271 (L): C 175.019 175.019 179.350 -4.331 RESID 271 (L): CA 53.793 53.793 56.610 -2.817 RESID 271 (L): CB 39.961 39.961 42.460 -2.499 RESID 271 (L): H 7.873 7.873 7.593 0.280 RESID 272 (I): N 116.835 116.835 120.990 -4.155 RESID 272 (I): C 171.912 171.912 175.835 -3.923 RESID 272 (I): CA 65.106 65.106 67.337 -2.231 RESID 272 (I): CB 33.960 33.960 35.630 -1.670 RESID 272 (I): H 7.517 7.517 8.006 -0.489 RESID 273 (P): C 174.358 174.358 176.782 -2.424 RESID 273 (P): CA 61.682 61.682 64.410 -2.728 RESID 273 (P): CB 28.405 28.405 31.383 -2.978 RESID 274 (Q): N 113.973 113.973 117.543 -3.570 RESID 274 (Q): C 172.799 172.799 175.576 -2.777 RESID 274 (Q): CA 52.980 52.980 54.551 -1.571 RESID 274 (Q): CB 27.888 27.888 29.417 -1.529 RESID 274 (Q): H 7.970 7.970 7.861 0.109 RESID 275 (I): N 117.568 117.568 116.516 1.052 RESID 275 (I): C 171.154 171.154 175.516 -4.362 RESID 275 (I): CB 35.427 35.427 38.634 -3.207 RESID 275 (I): H 7.324 7.324 7.305 0.019 RESID 279 (Q): C 175.243 175.243 174.877 0.366 RESID 279 (Q): CB 24.649 24.649 30.667 -6.018 RESID 280 (L): N 119.791 119.791 121.048 -1.257 RESID 280 (L): CA 53.856 53.856 55.098 -1.242 RESID 280 (L): CB 38.819 38.819 42.059 -3.240 RESID 280 (L): H 8.403 8.403 8.446 -0.043 RESID 281 (T): C 172.098 172.098 176.532 -4.434 RESID 281 (T): CA 65.090 65.090 66.981 -1.891 RESID 282 (E): N 119.449 119.449 120.182 -0.733 RESID 282 (E): C 175.603 175.603 178.753 -3.150 RESID 282 (E): CA 56.717 56.717 60.000 -3.283 RESID 282 (E): CB 25.944 25.944 29.301 -3.357 RESID 282 (E): H 7.694 7.694 8.683 -0.989 RESID 283 (E): N 118.293 118.293 118.672 -0.379 RESID 283 (E): C 176.332 176.332 179.148 -2.816 RESID 283 (E): CA 56.514 56.514 59.175 -2.661 RESID 283 (E): CB 26.038 26.038 29.074 -3.036 RESID 283 (E): H 7.737 7.737 8.497 -0.760 RESID 284 (L): N 120.001 120.001 119.936 0.065 RESID 284 (L): C 175.288 175.288 179.193 -3.905 RESID 284 (L): CA 55.205 55.205 57.768 -2.563 RESID 284 (L): CB 38.787 38.787 41.693 -2.906 RESID 284 (L): H 8.517 8.517 8.541 -0.024 RESID 285 (L): N 119.212 119.212 119.957 -0.745 RESID 285 (L): C 177.226 177.226 179.259 -2.033 RESID 285 (L): CA 55.113 55.113 58.134 -3.021 RESID 285 (L): CB 38.109 38.109 41.499 -3.390 RESID 285 (L): H 8.235 8.235 8.103 0.132 RESID 286 (I): N 121.614 121.614 119.907 1.707 RESID 286 (I): C 175.258 175.258 178.378 -3.120 RESID 286 (I): CA 61.672 61.672 65.665 -3.993 RESID 286 (I): CB 35.367 35.367 37.794 -2.427 RESID 286 (I): H 7.897 7.897 8.189 -0.292 RESID 287 (V): N 120.630 120.630 120.760 -0.130 RESID 287 (V): C 175.059 175.059 177.940 -2.881 RESID 287 (V): CA 63.791 63.791 67.269 -3.478 RESID 287 (V): CB 28.050 28.050 31.353 -3.303 RESID 287 (V): H 8.074 8.074 8.225 -0.151 RESID 288 (N): N 118.024 118.024 117.949 0.075 RESID 288 (N): C 173.553 173.553 177.647 -4.094 RESID 288 (N): CA 54.660 54.660 55.937 -1.277 RESID 288 (N): CB 35.868 35.868 37.611 -1.742 RESID 288 (N): H 8.593 8.593 8.286 0.307 RESID 289 (D): N 119.461 119.461 120.298 -0.837 RESID 289 (D): C 175.722 175.722 178.358 -2.636 RESID 289 (D): CA 54.534 54.534 57.219 -2.685 RESID 289 (D): CB 37.273 37.273 40.200 -2.927 RESID 289 (D): H 8.089 8.089 8.447 -0.358 RESID 290 (N): N 120.079 120.079 119.058 1.021 RESID 290 (N): C 175.732 175.732 177.916 -2.184 RESID 290 (N): CA 52.586 52.586 55.810 -3.224 RESID 290 (N): CB 34.256 34.256 38.241 -3.985 RESID 290 (N): H 8.527 8.527 8.234 0.293 RESID 291 (L): N 123.651 123.651 121.195 2.456 RESID 291 (L): C 172.549 172.549 178.234 -5.685 RESID 291 (L): CA 54.337 54.337 58.504 -4.167 RESID 291 (L): CB 37.917 37.917 41.335 -3.418 RESID 291 (L): H 8.727 8.727 8.543 0.184 RESID 292 (N): N 115.787 115.787 117.225 -1.438 RESID 292 (N): C 175.649 175.649 177.934 -2.285 RESID 292 (N): CA 53.454 53.454 55.923 -2.469 RESID 292 (N): CB 34.488 34.488 37.748 -3.260 RESID 292 (N): H 8.188 8.188 8.091 0.097 RESID 293 (N): N 117.369 117.369 119.790 -2.421 RESID 293 (N): C 174.770 174.770 177.962 -3.192 RESID 293 (N): CA 53.773 53.773 56.161 -2.388 RESID 293 (N): CB 35.711 35.711 38.265 -2.554 RESID 293 (N): H 8.170 8.170 8.355 -0.185 RESID 294 (V): N 119.429 119.429 120.525 -1.096 RESID 294 (V): C 175.183 175.183 178.011 -2.828 RESID 294 (V): CA 62.763 62.763 66.817 -4.054 RESID 294 (V): CB 28.450 28.450 31.747 -3.297 RESID 294 (V): H 7.971 7.971 8.078 -0.107 RESID 295 (F): N 122.716 122.716 118.723 3.993 RESID 295 (F): C 176.583 176.583 178.665 -2.082 RESID 295 (F): CA 55.778 55.778 59.769 -3.990 RESID 295 (F): CB 33.736 33.736 37.496 -3.760 RESID 295 (F): H 8.283 8.283 7.791 0.492 RESID 296 (L): N 122.248 122.248 119.622 2.626 RESID 296 (L): C 177.263 177.263 179.491 -2.228 RESID 296 (L): CA 55.294 55.294 57.595 -2.301 RESID 296 (L): CB 38.616 38.616 41.662 -3.046 RESID 296 (L): H 7.967 7.967 8.687 -0.720 RESID 297 (R): N 118.949 118.949 119.571 -0.622 RESID 297 (R): C 176.485 176.485 178.445 -1.960 RESID 297 (R): CA 56.596 56.596 59.837 -3.241 RESID 297 (R): CB 27.926 27.926 30.012 -2.086 RESID 297 (R): H 7.904 7.904 8.428 -0.524 RESID 298 (H): N 123.600 123.600 119.129 4.471 RESID 298 (H): C 173.310 173.310 177.682 -4.372 RESID 298 (H): CA 56.693 56.693 59.056 -2.363 RESID 298 (H): CB 27.855 27.855 30.285 -2.430 RESID 298 (H): H 9.171 9.171 8.378 0.793 RESID 299 (E): N 120.562 120.562 119.683 0.879 RESID 299 (E): C 176.248 176.248 179.235 -2.987 RESID 299 (E): CA 56.660 56.660 59.790 -3.130 RESID 299 (E): CB 25.956 25.956 29.462 -3.506 RESID 299 (E): H 8.438 8.438 8.246 0.192 RESID 300 (R): N 118.855 118.855 119.460 -0.605 RESID 300 (R): C 174.233 174.233 178.420 -4.187 RESID 300 (R): CA 56.507 56.507 59.752 -3.245 RESID 300 (R): CB 26.951 26.951 30.284 -3.333 RESID 300 (R): H 7.625 7.625 8.556 -0.931 RESID 301 (F): N 121.788 121.788 121.860 -0.072 RESID 301 (F): C 174.033 174.033 177.420 -3.387 RESID 301 (F): CA 58.511 58.511 61.353 -2.842 RESID 301 (F): CB 37.233 37.233 39.048 -1.815 RESID 301 (F): H 8.105 8.105 8.431 -0.326 RESID 302 (E): N 118.112 118.112 118.877 -0.765 RESID 302 (E): C 176.598 176.598 178.972 -2.374 RESID 302 (E): CA 55.181 55.181 59.694 -4.513 RESID 302 (E): CB 27.261 27.261 28.940 -1.679 RESID 302 (E): H 8.614 8.614 8.382 0.232 RESID 303 (R): N 121.081 121.081 120.424 0.657 RESID 303 (R): C 175.930 175.930 178.547 -2.617 RESID 303 (R): CA 56.460 56.460 59.523 -3.063 RESID 303 (R): CB 26.617 26.617 30.134 -3.517 RESID 303 (R): H 8.012 8.012 8.299 -0.287 RESID 304 (F): N 118.594 118.594 119.226 -0.632 RESID 304 (F): C 175.389 175.389 178.248 -2.859 RESID 304 (F): CA 56.578 56.578 61.170 -4.592 RESID 304 (F): CB 35.585 35.585 38.969 -3.384 RESID 304 (F): H 8.012 8.012 8.303 -0.291 RESID 305 (R): N 119.679 119.679 120.162 -0.483 RESID 305 (R): C 174.217 174.217 177.526 -3.309 RESID 305 (R): CA 56.212 56.212 58.863 -2.651 RESID 305 (R): CB 28.037 28.037 30.095 -2.058 RESID 305 (R): H 8.398 8.398 8.267 0.131 RESID 306 (T): N 106.943 106.943 108.270 -1.327 RESID 306 (T): C 172.481 172.481 174.981 -2.500 RESID 306 (T): CA 58.879 58.879 61.812 -2.933 RESID 306 (T): CB 66.999 66.999 68.909 -1.910 RESID 306 (T): H 7.861 7.861 7.712 0.149 RESID 307 (G): N 110.589 110.589 109.932 0.657 RESID 307 (G): CA 42.848 42.848 45.562 -2.714 RESID 307 (G): H 7.812 7.812 7.506 0.306 RESID 308 (Q): N 120.087 120.087 116.963 3.124 RESID 308 (Q): CA 52.420 52.420 54.722 -2.302 RESID 308 (Q): CB 26.559 26.559 29.255 -2.696 RESID 308 (Q): H 8.107 8.107 8.493 -0.386 N HA C CA CB H RESID 217 (I): 1.472 ----- -3.718 -2.224 -2.485 -0.041 RESID 218 (G): -1.965 ----- -1.849 -3.101 ----- -0.134 RESID 219 (K): 1.314 ----- -3.620 -2.539 -2.138 -0.377 RESID 220 (L): -3.147 ----- -2.387 -3.722 -2.828 -0.530 RESID 221 (R): -0.877 ----- -2.583 -2.270 -3.640 0.411 RESID 222 (S): 0.029 ----- -2.574 -3.274 -3.199 -0.331 RESID 223 (E): 2.131 ----- -2.787 -3.295 -4.986 -0.226 RESID 224 (L): 1.177 ----- -2.919 -3.813 -3.300 0.786 RESID 225 (E): -0.004 ----- -2.420 -3.292 -3.593 -0.140 RESID 226 (M): 0.545 ----- -2.579 -3.939 -2.669 -0.574 RESID 227 (V): 0.145 ----- -2.629 -4.126 -2.561 -0.519 RESID 228 (S): -0.168 ----- -2.395 -2.544 ----- 0.538 RESID 229 (G): 2.528 ----- -3.368 -2.825 ----- 0.232 RESID 230 (N): 1.727 ----- -3.644 -3.273 -2.719 -0.395 RESID 231 (V): -1.185 ----- -3.088 -2.995 -3.112 -0.203 RESID 232 (R): 0.496 ----- -2.935 -2.943 -3.522 0.352 RESID 233 (V): -0.563 ----- -3.655 -1.988 -3.378 -0.420 RESID 234 (M): 0.084 ----- -4.719 -1.974 -1.842 0.268 RESID 235 (S): -4.376 ----- -2.691 -3.833 -2.992 0.404 RESID 236 (E): -0.911 ----- -2.817 -2.960 -3.538 0.368 RESID 237 (M): -0.508 ----- -5.016 -1.916 -2.438 0.188 RESID 238 (L): -4.283 ----- -2.767 -3.970 -3.441 -0.538 RESID 239 (T): 2.455 ----- -4.164 -4.014 -2.820 -0.287 RESID 240 (E): 0.001 ----- -2.716 -3.075 -1.528 0.094 RESID 241 (L): -1.484 ----- -3.199 -2.980 -3.004 0.384 RESID 242 (V): 3.449 ----- -2.065 -3.856 -3.065 0.512 RESID 243 (P): ----- ----- -3.480 -2.481 -2.766 ----- RESID 244 (T): -5.041 ----- -3.368 -4.444 -3.094 -1.249 RESID 245 (Q): 0.372 ----- -3.330 -3.329 -3.360 0.093 RESID 246 (A): 0.953 ----- -3.430 -3.300 -3.145 -0.248 RESID 247 (E): -1.317 ----- -3.581 -2.457 -4.460 0.970 RESID 248 (P): ----- ----- -2.195 -2.509 -2.655 ----- RESID 249 (A): -1.675 ----- -1.544 -2.883 -2.251 0.513 RESID 250 (D): -0.883 ----- -3.860 -3.254 -2.139 -1.051 RESID 251 (L): -0.594 ----- -2.355 -3.721 -4.027 -0.512 RESID 252 (E): 0.278 ----- -3.809 -3.662 -3.564 0.336 RESID 253 (L): 0.467 ----- -3.935 -3.117 -3.860 -0.584 RESID 254 (L): 0.311 ----- -3.790 -2.920 -2.343 -0.012 RESID 255 (Q): -1.099 ----- -2.264 -3.193 -3.251 -0.337 RESID 256 (E): 0.383 ----- -1.934 -3.879 -3.242 0.050 RESID 257 (L): 3.848 ----- -3.447 -2.451 -2.447 0.768 RESID 258 (N): 1.381 ----- -4.751 -1.667 -3.072 0.377 RESID 259 (R): -2.709 ----- -1.830 -2.980 -2.692 -0.200 RESID 260 (T): -0.511 ----- -2.315 -3.192 -1.966 0.214 RESID 261 (C): -0.408 ----- -2.448 -1.279 -2.467 0.979 RESID 262 (R): 2.881 ----- -2.758 -3.284 -4.018 0.485 RESID 263 (A): 1.326 ----- -1.562 -2.780 -3.753 -0.695 RESID 264 (M): 0.979 ----- -4.098 -2.081 -3.445 0.652 RESID 265 (Q): -0.592 ----- -4.694 -2.997 -3.485 0.452 RESID 266 (Q): -1.795 ----- -3.490 -2.866 -3.805 -0.606 RESID 267 (R): -5.023 ----- -2.632 -4.006 -3.327 -0.486 RESID 268 (V): 1.747 ----- -4.172 -2.210 -3.196 0.101 RESID 269 (L): -2.259 ----- -1.743 -2.996 -3.108 0.352 RESID 270 (E): -0.502 ----- -2.398 -3.741 -2.626 -0.110 RESID 271 (L): 2.728 ----- -4.331 -2.817 -2.499 0.280 RESID 272 (I): -4.155 ----- -3.923 -2.231 -1.670 -0.489 RESID 273 (P): ----- ----- -2.424 -2.728 -2.978 ----- RESID 274 (Q): -3.570 ----- -2.777 -1.571 -1.529 0.109 RESID 275 (I): 1.052 ----- -4.362 ----- -3.207 0.019 RESID 279 (Q): ----- ----- 0.366 ----- -6.018 ----- RESID 280 (L): -1.257 ----- ----- -1.242 -3.240 -0.043 RESID 281 (T): ----- ----- -4.434 -1.891 ----- ----- RESID 282 (E): -0.733 ----- -3.150 -3.283 -3.357 -0.989 RESID 283 (E): -0.379 ----- -2.816 -2.661 -3.036 -0.760 RESID 284 (L): 0.065 ----- -3.905 -2.563 -2.906 -0.024 RESID 285 (L): -0.745 ----- -2.033 -3.021 -3.390 0.132 RESID 286 (I): 1.707 ----- -3.120 -3.993 -2.427 -0.292 RESID 287 (V): -0.130 ----- -2.881 -3.478 -3.303 -0.151 RESID 288 (N): 0.075 ----- -4.094 -1.277 -1.742 0.307 RESID 289 (D): -0.837 ----- -2.636 -2.685 -2.927 -0.358 RESID 290 (N): 1.021 ----- -2.184 -3.224 -3.985 0.293 RESID 291 (L): 2.456 ----- -5.685 -4.167 -3.418 0.184 RESID 292 (N): -1.438 ----- -2.285 -2.469 -3.260 0.097 RESID 293 (N): -2.421 ----- -3.192 -2.388 -2.554 -0.185 RESID 294 (V): -1.096 ----- -2.828 -4.054 -3.297 -0.107 RESID 295 (F): 3.993 ----- -2.082 -3.990 -3.760 0.492 RESID 296 (L): 2.626 ----- -2.228 -2.301 -3.046 -0.720 RESID 297 (R): -0.622 ----- -1.960 -3.241 -2.086 -0.524 RESID 298 (H): 4.471 ----- -4.372 -2.363 -2.430 0.793 RESID 299 (E): 0.879 ----- -2.987 -3.130 -3.506 0.192 RESID 300 (R): -0.605 ----- -4.187 -3.245 -3.333 -0.931 RESID 301 (F): -0.072 ----- -3.387 -2.842 -1.815 -0.326 RESID 302 (E): -0.765 ----- -2.374 -4.513 -1.679 0.232 RESID 303 (R): 0.657 ----- -2.617 -3.063 -3.517 -0.287 RESID 304 (F): -0.632 ----- -2.859 -4.592 -3.384 -0.291 RESID 305 (R): -0.483 ----- -3.309 -2.651 -2.058 0.131 RESID 306 (T): -1.327 ----- -2.500 -2.933 -1.910 0.149 RESID 307 (G): 0.657 ----- ----- -2.714 ----- 0.306 RESID 308 (Q): 3.124 ----- ----- -2.302 -2.696 -0.386 DATA CS_STAT_INFO N RMS: 1.942 ppm Count: 85 Average Difference: 0.089 +/- 1.952 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.181 ppm Count: 87 Average Difference: 3.041 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 3.075 ppm Count: 88 Average Difference: 2.986 +/- 0.740 ppm DATA CS_STAT_INFO CB RMS: 3.084 ppm Count: 85 Average Difference: 2.990 +/- 0.760 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 85 Average Difference: 0.048 +/- 0.478 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.243 -0.111 RESID 216 (Q): C 175.884 175.884 178.248 -2.364 RESID 216 (Q): CA 55.654 55.654 58.739 -3.085 RESID 216 (Q): CB 26.543 26.543 28.008 -1.465 RESID 216 (Q): H 7.722 7.722 8.876 -1.154 RESID 217 (I): N 120.618 120.618 119.448 1.170 RESID 217 (I): C 174.288 174.288 177.763 -3.475 RESID 217 (I): CA 62.109 62.109 65.030 -2.921 RESID 217 (I): CB 34.606 34.606 37.215 -2.609 RESID 217 (I): H 8.234 8.234 8.082 0.152 RESID 218 (G): N 106.818 106.818 107.995 -1.177 RESID 218 (G): C 174.294 174.294 176.155 -1.861 RESID 218 (G): CA 44.102 44.102 47.065 -2.963 RESID 218 (G): H 8.290 8.290 8.388 -0.098 RESID 219 (K): N 124.168 124.168 122.815 1.353 RESID 219 (K): C 175.103 175.103 178.646 -3.543 RESID 219 (K): CA 56.597 56.597 59.465 -2.868 RESID 219 (K): CB 30.212 30.212 32.298 -2.086 RESID 219 (K): H 7.673 7.673 7.948 -0.275 RESID 220 (L): N 118.471 118.471 121.375 -2.904 RESID 220 (L): C 176.105 176.105 178.478 -2.373 RESID 220 (L): CA 54.509 54.509 58.278 -3.769 RESID 220 (L): CB 38.992 38.992 41.950 -2.958 RESID 220 (L): H 7.737 7.737 8.293 -0.556 RESID 221 (R): N 117.401 117.401 118.330 -0.929 RESID 221 (R): C 176.196 176.196 178.909 -2.713 RESID 221 (R): CA 57.792 57.792 60.091 -2.299 RESID 221 (R): CB 26.422 26.422 30.165 -3.743 RESID 221 (R): H 8.749 8.749 8.333 0.416 RESID 222 (S): N 116.621 116.621 115.849 0.772 RESID 222 (S): C 174.082 174.082 176.401 -2.319 RESID 222 (S): CA 58.582 58.582 61.807 -3.225 RESID 222 (S): CB 59.867 59.867 63.166 -3.299 RESID 222 (S): H 8.074 8.074 8.401 -0.327 RESID 223 (E): N 124.129 124.129 122.618 1.511 RESID 223 (E): C 176.329 176.329 178.868 -2.539 RESID 223 (E): CA 56.112 56.112 59.045 -2.933 RESID 223 (E): CB 24.713 24.713 29.827 -5.114 RESID 223 (E): H 7.933 7.933 8.030 -0.097 RESID 224 (L): N 121.246 121.246 121.186 0.060 RESID 224 (L): C 176.161 176.161 178.236 -2.075 RESID 224 (L): CA 54.763 54.763 58.338 -3.575 RESID 224 (L): CB 38.424 38.424 41.865 -3.442 RESID 224 (L): H 8.896 8.896 8.431 0.465 RESID 225 (E): N 119.105 119.105 119.758 -0.653 RESID 225 (E): C 176.838 176.838 178.974 -2.136 RESID 225 (E): CA 56.181 56.181 59.244 -3.063 RESID 225 (E): CB 25.904 25.904 29.648 -3.744 RESID 225 (E): H 7.945 7.945 8.268 -0.323 RESID 226 (M): N 119.662 119.662 118.718 0.944 RESID 226 (M): C 176.072 176.072 178.649 -2.577 RESID 226 (M): CA 55.788 55.788 59.655 -3.867 RESID 226 (M): CB 30.023 30.023 32.730 -2.707 RESID 226 (M): H 7.536 7.536 7.948 -0.412 RESID 227 (V): N 119.981 119.981 119.673 0.308 RESID 227 (V): C 175.285 175.285 177.921 -2.636 RESID 227 (V): CA 62.618 62.618 66.973 -4.355 RESID 227 (V): CB 28.816 28.816 31.378 -2.562 RESID 227 (V): H 7.900 7.900 8.307 -0.407 RESID 228 (S): N 115.349 115.349 115.527 -0.178 RESID 228 (S): C 174.318 174.318 177.023 -2.705 RESID 228 (S): CA 59.142 59.142 61.541 -2.398 RESID 228 (S): H 8.856 8.856 8.413 0.443 RESID 229 (G): N 111.327 111.327 110.463 0.864 RESID 229 (G): C 172.592 172.592 175.974 -3.382 RESID 229 (G): CA 44.426 44.426 47.143 -2.717 RESID 229 (G): H 8.597 8.597 8.460 0.137 RESID 230 (N): N 122.800 122.800 121.151 1.649 RESID 230 (N): C 174.260 174.260 178.038 -3.778 RESID 230 (N): CA 52.423 52.423 55.772 -3.349 RESID 230 (N): CB 35.372 35.372 38.173 -2.801 RESID 230 (N): H 7.687 7.687 8.094 -0.407 RESID 231 (V): N 119.849 119.849 120.862 -1.013 RESID 231 (V): C 174.278 174.278 177.392 -3.114 RESID 231 (V): CA 63.781 63.781 66.848 -3.067 RESID 231 (V): CB 28.381 28.381 31.591 -3.211 RESID 231 (V): H 8.249 8.249 8.567 -0.318 RESID 232 (R): N 120.982 120.982 120.719 0.263 RESID 232 (R): C 175.510 175.510 178.775 -3.265 RESID 232 (R): CA 56.964 56.964 59.614 -2.650 RESID 232 (R): CB 26.517 26.517 30.095 -3.578 RESID 232 (R): H 8.298 8.298 7.957 0.341 RESID 233 (V): N 118.982 118.982 119.691 -0.709 RESID 233 (V): C 174.662 174.662 178.353 -3.691 RESID 233 (V): CA 64.349 64.349 66.376 -2.027 RESID 233 (V): CB 28.358 28.358 31.734 -3.376 RESID 233 (V): H 7.689 7.689 8.185 -0.496 RESID 234 (M): N 118.900 118.900 118.145 0.755 RESID 234 (M): C 174.108 174.108 178.905 -4.797 RESID 234 (M): CA 57.603 57.603 59.328 -1.725 RESID 234 (M): CB 30.073 30.073 32.303 -2.230 RESID 234 (M): H 8.504 8.504 8.076 0.428 RESID 235 (S): N 111.867 111.867 114.568 -2.701 RESID 235 (S): C 174.226 174.226 176.858 -2.632 RESID 235 (S): CA 58.325 58.325 61.483 -3.158 RESID 235 (S): CB 60.022 60.022 62.990 -2.968 RESID 235 (S): H 8.875 8.875 8.314 0.561 RESID 236 (E): N 120.993 120.993 122.696 -1.703 RESID 236 (E): C 176.365 176.365 179.006 -2.641 RESID 236 (E): CA 56.471 56.471 59.045 -2.574 RESID 236 (E): CB 26.050 26.050 29.482 -3.432 RESID 236 (E): H 8.325 8.325 8.105 0.220 RESID 237 (M): N 118.424 118.424 119.195 -0.771 RESID 237 (M): C 173.979 173.979 178.446 -4.467 RESID 237 (M): CA 57.773 57.773 59.895 -2.122 RESID 237 (M): CB 30.488 30.488 32.867 -2.379 RESID 237 (M): H 8.497 8.497 8.323 0.174 RESID 238 (L): N 115.493 115.493 117.779 -2.286 RESID 238 (L): C 175.229 175.229 178.132 -2.903 RESID 238 (L): CA 53.967 53.967 56.124 -2.157 RESID 238 (L): CB 38.498 38.498 41.287 -2.789 RESID 238 (L): H 8.065 8.065 7.513 0.552 RESID 239 (T): N 115.280 115.280 114.008 1.272 RESID 239 (T): C 172.074 172.074 176.009 -3.935 RESID 239 (T): CA 62.017 62.017 65.531 -3.514 RESID 239 (T): CB 66.183 66.183 68.759 -2.576 RESID 239 (T): H 7.786 7.786 7.588 0.198 RESID 240 (E): N 119.535 119.535 119.887 -0.352 RESID 240 (E): C 174.572 174.572 176.877 -2.305 RESID 240 (E): CA 54.950 54.950 58.566 -3.616 RESID 240 (E): CB 28.573 28.573 30.398 -1.825 RESID 240 (E): H 7.950 7.950 7.879 0.071 RESID 241 (L): N 118.830 118.830 119.753 -0.923 RESID 241 (L): C 173.195 173.195 175.992 -2.797 RESID 241 (L): CA 51.771 51.771 53.460 -1.689 RESID 241 (L): CB 39.853 39.853 44.235 -4.382 RESID 241 (L): H 8.200 8.200 7.887 0.313 RESID 242 (V): N 125.438 125.438 124.178 1.260 RESID 242 (V): C 174.010 174.010 175.295 -1.285 RESID 242 (V): CA 56.878 56.878 62.018 -5.140 RESID 242 (V): CB 29.360 29.360 31.795 -2.435 RESID 242 (V): H 8.681 8.681 8.666 0.015 RESID 243 (P): C 174.062 174.062 177.030 -2.968 RESID 243 (P): CA 63.189 63.189 65.463 -2.274 RESID 243 (P): CB 28.862 28.862 31.971 -3.109 RESID 244 (T): N 100.600 100.600 105.772 -5.172 RESID 244 (T): C 171.681 171.681 175.367 -3.686 RESID 244 (T): CA 59.255 59.255 62.854 -3.599 RESID 244 (T): CB 65.590 65.590 68.240 -2.650 RESID 244 (T): H 6.989 6.989 8.282 -1.293 RESID 245 (Q): N 119.040 119.040 119.051 -0.011 RESID 245 (Q): C 172.144 172.144 175.822 -3.678 RESID 245 (Q): CA 51.589 51.589 55.587 -3.998 RESID 245 (Q): CB 27.300 27.300 30.117 -2.817 RESID 245 (Q): H 7.760 7.760 7.623 0.137 RESID 246 (A): N 124.145 124.145 123.037 1.108 RESID 246 (A): C 173.618 173.618 176.950 -3.332 RESID 246 (A): CA 49.243 49.243 52.467 -3.224 RESID 246 (A): CB 16.319 16.319 19.502 -3.183 RESID 246 (A): H 7.396 7.396 7.664 -0.268 RESID 247 (E): N 124.137 124.137 124.200 -0.063 RESID 247 (E): C 172.922 172.922 176.521 -3.599 RESID 247 (E): CA 51.813 51.813 54.713 -2.900 RESID 247 (E): CB 25.936 25.936 30.255 -4.319 RESID 247 (E): H 9.570 9.570 8.650 0.920 RESID 248 (P): C 175.691 175.691 177.832 -2.141 RESID 248 (P): CA 63.398 63.398 65.954 -2.556 RESID 248 (P): CB 28.855 28.855 31.510 -2.655 RESID 249 (A): N 118.344 118.344 119.347 -1.003 RESID 249 (A): C 178.040 178.040 179.643 -1.603 RESID 249 (A): CA 52.281 52.281 55.153 -2.872 RESID 249 (A): CB 15.317 15.317 17.828 -2.511 RESID 249 (A): H 8.887 8.887 8.318 0.569 RESID 250 (D): N 118.303 118.303 119.348 -1.045 RESID 250 (D): C 174.875 174.875 178.699 -3.824 RESID 250 (D): CA 53.880 53.880 57.102 -3.222 RESID 250 (D): CB 38.062 38.062 40.234 -2.172 RESID 250 (D): H 7.302 7.302 7.577 -0.275 RESID 251 (L): N 119.787 119.787 120.433 -0.646 RESID 251 (L): C 176.701 176.701 179.073 -2.372 RESID 251 (L): CA 54.573 54.573 58.266 -3.692 RESID 251 (L): CB 37.799 37.799 41.831 -4.032 RESID 251 (L): H 7.909 7.909 8.373 -0.464 RESID 252 (E): N 120.267 120.267 119.649 0.618 RESID 252 (E): C 175.517 175.517 179.397 -3.880 RESID 252 (E): CA 56.046 56.046 59.261 -3.215 RESID 252 (E): CB 25.980 25.980 29.592 -3.612 RESID 252 (E): H 8.501 8.501 8.344 0.157 RESID 253 (L): N 121.018 121.018 122.248 -1.230 RESID 253 (L): C 175.463 175.463 178.552 -3.089 RESID 253 (L): CA 54.798 54.798 57.904 -3.106 RESID 253 (L): CB 37.980 37.980 41.894 -3.914 RESID 253 (L): H 7.546 7.546 8.199 -0.653 RESID 254 (L): N 119.271 119.271 118.677 0.594 RESID 254 (L): C 175.535 175.535 179.477 -3.942 RESID 254 (L): CA 55.245 55.245 58.181 -2.936 RESID 254 (L): CB 39.127 39.127 41.454 -2.327 RESID 254 (L): H 8.420 8.420 8.331 0.089 RESID 255 (Q): N 117.933 117.933 118.568 -0.635 RESID 255 (Q): C 176.052 176.052 178.739 -2.687 RESID 255 (Q): CA 55.779 55.779 59.602 -3.823 RESID 255 (Q): CB 25.056 25.056 28.691 -3.635 RESID 255 (Q): H 8.158 8.158 8.437 -0.279 RESID 256 (E): N 120.823 120.823 120.308 0.515 RESID 256 (E): C 177.433 177.433 179.323 -1.890 RESID 256 (E): CA 55.639 55.639 59.618 -3.979 RESID 256 (E): CB 26.331 26.331 29.688 -3.357 RESID 256 (E): H 8.216 8.216 8.208 0.008 RESID 257 (L): N 123.818 123.818 119.928 3.890 RESID 257 (L): C 175.261 175.261 178.618 -3.357 RESID 257 (L): CA 55.548 55.548 57.923 -2.375 RESID 257 (L): CB 39.017 39.017 41.413 -2.396 RESID 257 (L): H 9.221 9.221 8.574 0.647 RESID 258 (N): N 119.504 119.504 118.180 1.324 RESID 258 (N): C 173.052 173.052 177.667 -4.615 RESID 258 (N): CA 55.145 55.145 56.915 -1.770 RESID 258 (N): CB 35.879 35.879 38.864 -2.985 RESID 258 (N): H 8.840 8.840 8.358 0.482 RESID 259 (R): N 117.032 117.032 119.732 -2.700 RESID 259 (R): C 176.967 176.967 178.828 -1.861 RESID 259 (R): CA 57.059 57.059 59.984 -2.925 RESID 259 (R): CB 27.532 27.532 30.196 -2.664 RESID 259 (R): H 8.217 8.217 8.251 -0.034 RESID 260 (T): N 116.860 116.860 117.280 -0.420 RESID 260 (T): C 174.260 174.260 176.590 -2.330 RESID 260 (T): CA 63.942 63.942 67.113 -3.171 RESID 260 (T): CB 66.428 66.428 68.434 -2.006 RESID 260 (T): H 8.516 8.516 8.182 0.334 RESID 261 (C): N 119.944 119.944 120.479 -0.535 RESID 261 (C): C 174.424 174.424 177.123 -2.699 RESID 261 (C): CA 61.954 61.954 62.899 -0.945 RESID 261 (C): CB 23.613 23.613 26.196 -2.583 RESID 261 (C): H 9.419 9.419 8.391 1.028 RESID 262 (R): N 122.987 122.987 120.057 2.930 RESID 262 (R): C 176.031 176.031 178.699 -2.668 RESID 262 (R): CA 56.406 56.406 59.521 -3.115 RESID 262 (R): CB 26.096 26.096 30.020 -3.924 RESID 262 (R): H 8.858 8.858 8.411 0.447 RESID 263 (A): N 124.452 124.452 123.105 1.347 RESID 263 (A): C 178.320 178.320 179.825 -1.505 RESID 263 (A): CA 52.209 52.209 54.953 -2.744 RESID 263 (A): CB 14.774 14.774 18.463 -3.689 RESID 263 (A): H 7.541 7.541 8.140 -0.599 RESID 264 (M): N 118.621 118.621 118.474 0.147 RESID 264 (M): C 174.346 174.346 178.693 -4.347 RESID 264 (M): CA 57.217 57.217 59.343 -2.127 RESID 264 (M): CB 29.131 29.131 32.641 -3.510 RESID 264 (M): H 9.019 9.019 8.412 0.607 RESID 265 (Q): N 119.286 119.286 119.501 -0.215 RESID 265 (Q): C 173.685 173.685 178.350 -4.665 RESID 265 (Q): CA 56.680 56.680 59.459 -2.779 RESID 265 (Q): CB 25.289 25.289 28.638 -3.349 RESID 265 (Q): H 9.002 9.002 8.406 0.596 RESID 266 (Q): N 117.191 117.191 118.956 -1.765 RESID 266 (Q): C 175.243 175.243 178.703 -3.460 RESID 266 (Q): CA 56.238 56.238 59.083 -2.845 RESID 266 (Q): CB 24.736 24.736 28.529 -3.793 RESID 266 (Q): H 7.659 7.659 8.148 -0.489 RESID 267 (R): N 115.138 115.138 119.748 -4.610 RESID 267 (R): C 176.405 176.405 179.098 -2.693 RESID 267 (R): CA 55.376 55.376 59.178 -3.802 RESID 267 (R): CB 26.969 26.969 30.267 -3.298 RESID 267 (R): H 7.364 7.364 7.802 -0.438 RESID 268 (V): N 122.369 122.369 119.858 2.511 RESID 268 (V): C 173.947 173.947 178.475 -4.528 RESID 268 (V): CA 64.595 64.595 66.304 -1.709 RESID 268 (V): CB 28.647 28.647 31.776 -3.129 RESID 268 (V): H 8.437 8.437 8.211 0.226 RESID 269 (L): N 117.363 117.363 120.096 -2.733 RESID 269 (L): C 177.233 177.233 179.344 -2.111 RESID 269 (L): CA 54.760 54.760 57.711 -2.951 RESID 269 (L): CB 38.563 38.563 41.477 -2.914 RESID 269 (L): H 8.467 8.467 8.105 0.362 RESID 270 (E): N 116.861 116.861 118.644 -1.783 RESID 270 (E): C 175.279 175.279 177.896 -2.617 RESID 270 (E): CA 55.082 55.082 58.836 -3.753 RESID 270 (E): CB 27.296 27.296 29.401 -2.105 RESID 270 (E): H 7.785 7.785 8.027 -0.242 RESID 271 (L): N 121.119 121.119 117.919 3.200 RESID 271 (L): C 175.019 175.019 178.880 -3.861 RESID 271 (L): CA 53.793 53.793 56.065 -2.272 RESID 271 (L): CB 39.961 39.961 42.382 -2.421 RESID 271 (L): H 7.873 7.873 7.570 0.303 RESID 272 (I): N 116.835 116.835 120.530 -3.695 RESID 272 (I): C 171.912 171.912 176.054 -4.142 RESID 272 (I): CA 65.106 65.106 67.543 -2.437 RESID 272 (I): CB 33.960 33.960 35.405 -1.445 RESID 272 (I): H 7.517 7.517 7.605 -0.088 RESID 273 (P): C 174.358 174.358 176.750 -2.392 RESID 273 (P): CA 61.682 61.682 63.885 -2.203 RESID 273 (P): CB 28.405 28.405 31.092 -2.687 RESID 274 (Q): N 113.973 113.973 116.983 -3.010 RESID 274 (Q): C 172.799 172.799 175.824 -3.025 RESID 274 (Q): CA 52.980 52.980 55.534 -2.554 RESID 274 (Q): CB 27.888 27.888 29.453 -1.565 RESID 274 (Q): H 7.970 7.970 7.621 0.349 RESID 275 (I): N 117.568 117.568 120.756 -3.188 RESID 275 (I): C 171.154 171.154 175.514 -4.360 RESID 275 (I): CB 35.427 35.427 39.410 -3.983 RESID 275 (I): H 7.324 7.324 7.350 -0.026 RESID 279 (Q): C 175.243 175.243 174.564 0.679 RESID 279 (Q): CB 24.649 24.649 31.311 -6.662 RESID 280 (L): N 119.791 119.791 127.220 -7.429 RESID 280 (L): CA 53.856 53.856 55.636 -1.780 RESID 280 (L): CB 38.819 38.819 43.040 -4.221 RESID 280 (L): H 8.403 8.403 8.879 -0.476 RESID 281 (T): C 172.098 172.098 176.566 -4.468 RESID 281 (T): CA 65.090 65.090 66.985 -1.895 RESID 282 (E): N 119.449 119.449 120.682 -1.233 RESID 282 (E): C 175.603 175.603 178.737 -3.134 RESID 282 (E): CA 56.717 56.717 60.169 -3.452 RESID 282 (E): CB 25.944 25.944 29.297 -3.353 RESID 282 (E): H 7.694 7.694 8.760 -1.066 RESID 283 (E): N 118.293 118.293 118.715 -0.422 RESID 283 (E): C 176.332 176.332 179.012 -2.680 RESID 283 (E): CA 56.514 56.514 59.253 -2.739 RESID 283 (E): CB 26.038 26.038 29.352 -3.314 RESID 283 (E): H 7.737 7.737 8.407 -0.670 RESID 284 (L): N 120.001 120.001 120.337 -0.336 RESID 284 (L): C 175.288 175.288 179.067 -3.779 RESID 284 (L): CA 55.205 55.205 58.215 -3.010 RESID 284 (L): CB 38.787 38.787 41.719 -2.932 RESID 284 (L): H 8.517 8.517 8.291 0.226 RESID 285 (L): N 119.212 119.212 119.311 -0.099 RESID 285 (L): C 177.226 177.226 179.342 -2.116 RESID 285 (L): CA 55.113 55.113 58.009 -2.896 RESID 285 (L): CB 38.109 38.109 41.551 -3.442 RESID 285 (L): H 8.235 8.235 8.224 0.011 RESID 286 (I): N 121.614 121.614 120.048 1.566 RESID 286 (I): C 175.258 175.258 178.304 -3.046 RESID 286 (I): CA 61.672 61.672 65.923 -4.251 RESID 286 (I): CB 35.367 35.367 37.731 -2.364 RESID 286 (I): H 7.897 7.897 8.178 -0.281 RESID 287 (V): N 120.630 120.630 120.376 0.254 RESID 287 (V): C 175.059 175.059 178.051 -2.992 RESID 287 (V): CA 63.791 63.791 67.227 -3.436 RESID 287 (V): CB 28.050 28.050 31.423 -3.373 RESID 287 (V): H 8.074 8.074 8.250 -0.176 RESID 288 (N): N 118.024 118.024 118.122 -0.098 RESID 288 (N): C 173.553 173.553 177.773 -4.220 RESID 288 (N): CA 54.660 54.660 56.003 -1.343 RESID 288 (N): CB 35.868 35.868 37.647 -1.779 RESID 288 (N): H 8.593 8.593 8.278 0.315 RESID 289 (D): N 119.461 119.461 120.335 -0.874 RESID 289 (D): C 175.722 175.722 178.464 -2.742 RESID 289 (D): CA 54.534 54.534 57.295 -2.761 RESID 289 (D): CB 37.273 37.273 40.264 -2.991 RESID 289 (D): H 8.089 8.089 8.519 -0.430 RESID 290 (N): N 120.079 120.079 118.674 1.405 RESID 290 (N): C 175.732 175.732 177.671 -1.939 RESID 290 (N): CA 52.586 52.586 55.654 -3.068 RESID 290 (N): CB 34.256 34.256 38.329 -4.073 RESID 290 (N): H 8.527 8.527 8.222 0.305 RESID 291 (L): N 123.651 123.651 122.497 1.154 RESID 291 (L): C 172.549 172.549 177.904 -5.355 RESID 291 (L): CA 54.337 54.337 58.206 -3.869 RESID 291 (L): CB 37.917 37.917 41.776 -3.859 RESID 291 (L): H 8.727 8.727 8.565 0.162 RESID 292 (N): N 115.787 115.787 118.336 -2.549 RESID 292 (N): C 175.649 175.649 177.996 -2.347 RESID 292 (N): CA 53.454 53.454 56.226 -2.772 RESID 292 (N): CB 34.488 34.488 37.643 -3.155 RESID 292 (N): H 8.188 8.188 8.570 -0.382 RESID 293 (N): N 117.369 117.369 119.919 -2.550 RESID 293 (N): C 174.770 174.770 177.889 -3.119 RESID 293 (N): CA 53.773 53.773 56.184 -2.411 RESID 293 (N): CB 35.711 35.711 38.236 -2.525 RESID 293 (N): H 8.170 8.170 8.225 -0.055 RESID 294 (V): N 119.429 119.429 120.625 -1.196 RESID 294 (V): C 175.183 175.183 177.814 -2.631 RESID 294 (V): CA 62.763 62.763 66.876 -4.113 RESID 294 (V): CB 28.450 28.450 31.744 -3.293 RESID 294 (V): H 7.971 7.971 8.124 -0.153 RESID 295 (F): N 122.716 122.716 120.817 1.899 RESID 295 (F): C 176.583 176.583 177.437 -0.854 RESID 295 (F): CA 55.778 55.778 61.958 -6.179 RESID 295 (F): CB 33.736 33.736 39.082 -5.346 RESID 295 (F): H 8.283 8.283 8.261 0.022 RESID 296 (L): N 122.248 122.248 120.060 2.188 RESID 296 (L): C 177.263 177.263 179.343 -2.080 RESID 296 (L): CA 55.294 55.294 57.780 -2.486 RESID 296 (L): CB 38.616 38.616 41.786 -3.170 RESID 296 (L): H 7.967 7.967 8.574 -0.607 RESID 297 (R): N 118.949 118.949 117.403 1.546 RESID 297 (R): C 176.485 176.485 178.804 -2.319 RESID 297 (R): CA 56.596 56.596 58.736 -2.140 RESID 297 (R): CB 27.926 27.926 29.286 -1.360 RESID 297 (R): H 7.904 7.904 8.236 -0.332 RESID 298 (H): N 123.600 123.600 119.765 3.835 RESID 298 (H): C 173.310 173.310 177.095 -3.785 RESID 298 (H): CA 56.693 56.693 60.119 -3.426 RESID 298 (H): CB 27.855 27.855 30.279 -2.424 RESID 298 (H): H 9.171 9.171 8.590 0.581 RESID 299 (E): N 120.562 120.562 119.771 0.791 RESID 299 (E): C 176.248 176.248 178.988 -2.740 RESID 299 (E): CA 56.660 56.660 59.698 -3.038 RESID 299 (E): CB 25.956 25.956 29.278 -3.322 RESID 299 (E): H 8.438 8.438 8.372 0.066 RESID 300 (R): N 118.855 118.855 118.607 0.248 RESID 300 (R): C 174.233 174.233 178.646 -4.413 RESID 300 (R): CA 56.507 56.507 59.443 -2.936 RESID 300 (R): CB 26.951 26.951 30.185 -3.234 RESID 300 (R): H 7.625 7.625 7.998 -0.373 RESID 301 (F): N 121.788 121.788 121.377 0.411 RESID 301 (F): C 174.033 174.033 177.103 -3.070 RESID 301 (F): CA 58.511 58.511 61.350 -2.839 RESID 301 (F): CB 37.233 37.233 38.940 -1.707 RESID 301 (F): H 8.105 8.105 8.636 -0.530 RESID 302 (E): N 118.112 118.112 118.338 -0.226 RESID 302 (E): C 176.598 176.598 179.303 -2.705 RESID 302 (E): CA 55.181 55.181 59.242 -4.061 RESID 302 (E): CB 27.261 27.261 28.825 -1.564 RESID 302 (E): H 8.614 8.614 8.280 0.334 RESID 303 (R): N 121.081 121.081 119.972 1.109 RESID 303 (R): C 175.930 175.930 178.843 -2.913 RESID 303 (R): CA 56.460 56.460 59.236 -2.776 RESID 303 (R): CB 26.617 26.617 29.963 -3.346 RESID 303 (R): H 8.012 8.012 8.107 -0.095 RESID 304 (F): N 118.594 118.594 118.460 0.134 RESID 304 (F): C 175.389 175.389 178.288 -2.899 RESID 304 (F): CA 56.578 56.578 61.228 -4.651 RESID 304 (F): CB 35.585 35.585 38.533 -2.948 RESID 304 (F): H 8.012 8.012 8.057 -0.045 RESID 305 (R): N 119.679 119.679 118.205 1.474 RESID 305 (R): C 174.217 174.217 178.080 -3.863 RESID 305 (R): CA 56.212 56.212 58.839 -2.627 RESID 305 (R): CB 28.037 28.037 30.090 -2.053 RESID 305 (R): H 8.398 8.398 7.583 0.815 RESID 306 (T): N 106.943 106.943 107.856 -0.913 RESID 306 (T): C 172.481 172.481 175.691 -3.210 RESID 306 (T): CA 58.879 58.879 62.267 -3.388 RESID 306 (T): CB 66.999 66.999 69.291 -2.292 RESID 306 (T): H 7.861 7.861 7.750 0.111 RESID 307 (G): N 110.589 110.589 110.392 0.197 RESID 307 (G): CA 42.848 42.848 45.673 -2.825 RESID 307 (G): H 7.812 7.812 7.825 -0.013 RESID 308 (Q): N 120.087 120.087 117.305 2.782 RESID 308 (Q): CA 52.420 52.420 54.129 -1.708 RESID 308 (Q): CB 26.559 26.559 29.073 -2.514 RESID 308 (Q): H 8.107 8.107 8.476 -0.369 N HA C CA CB H RESID 217 (I): 1.170 ----- -3.475 -2.921 -2.609 0.152 RESID 218 (G): -1.177 ----- -1.861 -2.963 ----- -0.098 RESID 219 (K): 1.353 ----- -3.543 -2.868 -2.086 -0.275 RESID 220 (L): -2.904 ----- -2.373 -3.769 -2.958 -0.556 RESID 221 (R): -0.929 ----- -2.713 -2.299 -3.743 0.416 RESID 222 (S): 0.772 ----- -2.319 -3.225 -3.299 -0.327 RESID 223 (E): 1.511 ----- -2.539 -2.933 -5.114 -0.097 RESID 224 (L): 0.060 ----- -2.075 -3.575 -3.442 0.465 RESID 225 (E): -0.653 ----- -2.136 -3.063 -3.744 -0.323 RESID 226 (M): 0.944 ----- -2.577 -3.867 -2.707 -0.412 RESID 227 (V): 0.308 ----- -2.636 -4.355 -2.562 -0.407 RESID 228 (S): -0.178 ----- -2.705 -2.398 ----- 0.443 RESID 229 (G): 0.864 ----- -3.382 -2.717 ----- 0.137 RESID 230 (N): 1.649 ----- -3.778 -3.349 -2.801 -0.407 RESID 231 (V): -1.013 ----- -3.114 -3.067 -3.211 -0.318 RESID 232 (R): 0.263 ----- -3.265 -2.650 -3.578 0.341 RESID 233 (V): -0.709 ----- -3.691 -2.027 -3.376 -0.496 RESID 234 (M): 0.755 ----- -4.797 -1.725 -2.230 0.428 RESID 235 (S): -2.701 ----- -2.632 -3.158 -2.968 0.561 RESID 236 (E): -1.703 ----- -2.641 -2.574 -3.432 0.220 RESID 237 (M): -0.771 ----- -4.467 -2.122 -2.379 0.174 RESID 238 (L): -2.286 ----- -2.903 -2.157 -2.789 0.552 RESID 239 (T): 1.272 ----- -3.935 -3.514 -2.576 0.198 RESID 240 (E): -0.352 ----- -2.305 -3.616 -1.825 0.071 RESID 241 (L): -0.923 ----- -2.797 -1.689 -4.382 0.313 RESID 242 (V): 1.260 ----- -1.285 -5.140 -2.435 0.015 RESID 243 (P): ----- ----- -2.968 -2.274 -3.109 ----- RESID 244 (T): -5.172 ----- -3.686 -3.599 -2.650 -1.293 RESID 245 (Q): -0.011 ----- -3.678 -3.998 -2.817 0.137 RESID 246 (A): 1.108 ----- -3.332 -3.224 -3.183 -0.268 RESID 247 (E): -0.063 ----- -3.599 -2.900 -4.319 0.920 RESID 248 (P): ----- ----- -2.141 -2.556 -2.655 ----- RESID 249 (A): -1.003 ----- -1.603 -2.872 -2.511 0.569 RESID 250 (D): -1.045 ----- -3.824 -3.222 -2.172 -0.275 RESID 251 (L): -0.646 ----- -2.372 -3.692 -4.032 -0.464 RESID 252 (E): 0.618 ----- -3.880 -3.215 -3.612 0.157 RESID 253 (L): -1.230 ----- -3.089 -3.106 -3.914 -0.653 RESID 254 (L): 0.594 ----- -3.942 -2.936 -2.327 0.089 RESID 255 (Q): -0.635 ----- -2.687 -3.823 -3.635 -0.279 RESID 256 (E): 0.515 ----- -1.890 -3.979 -3.357 0.008 RESID 257 (L): 3.890 ----- -3.357 -2.375 -2.396 0.647 RESID 258 (N): 1.324 ----- -4.615 -1.770 -2.985 0.482 RESID 259 (R): -2.700 ----- -1.861 -2.925 -2.664 -0.034 RESID 260 (T): -0.420 ----- -2.330 -3.171 -2.006 0.334 RESID 261 (C): -0.535 ----- -2.699 -0.945 -2.583 1.028 RESID 262 (R): 2.930 ----- -2.668 -3.115 -3.924 0.447 RESID 263 (A): 1.347 ----- -1.505 -2.744 -3.689 -0.599 RESID 264 (M): 0.147 ----- -4.347 -2.127 -3.510 0.607 RESID 265 (Q): -0.215 ----- -4.665 -2.779 -3.349 0.596 RESID 266 (Q): -1.765 ----- -3.460 -2.845 -3.793 -0.489 RESID 267 (R): -4.610 ----- -2.693 -3.802 -3.298 -0.438 RESID 268 (V): 2.511 ----- -4.528 -1.709 -3.129 0.226 RESID 269 (L): -2.733 ----- -2.111 -2.951 -2.914 0.362 RESID 270 (E): -1.783 ----- -2.617 -3.753 -2.105 -0.242 RESID 271 (L): 3.200 ----- -3.861 -2.272 -2.421 0.303 RESID 272 (I): -3.695 ----- -4.142 -2.437 -1.445 -0.088 RESID 273 (P): ----- ----- -2.392 -2.203 -2.687 ----- RESID 274 (Q): -3.010 ----- -3.025 -2.554 -1.565 0.349 RESID 275 (I): -3.188 ----- -4.360 ----- -3.983 -0.026 RESID 279 (Q): ----- ----- 0.679 ----- -6.662 ----- RESID 280 (L): -7.429 ----- ----- -1.780 -4.221 -0.476 RESID 281 (T): ----- ----- -4.468 -1.895 ----- ----- RESID 282 (E): -1.233 ----- -3.134 -3.452 -3.353 -1.066 RESID 283 (E): -0.422 ----- -2.680 -2.739 -3.314 -0.670 RESID 284 (L): -0.336 ----- -3.779 -3.010 -2.932 0.226 RESID 285 (L): -0.099 ----- -2.116 -2.896 -3.442 0.011 RESID 286 (I): 1.566 ----- -3.046 -4.251 -2.364 -0.281 RESID 287 (V): 0.254 ----- -2.992 -3.436 -3.373 -0.176 RESID 288 (N): -0.098 ----- -4.220 -1.343 -1.779 0.315 RESID 289 (D): -0.874 ----- -2.742 -2.761 -2.991 -0.430 RESID 290 (N): 1.405 ----- -1.939 -3.068 -4.073 0.305 RESID 291 (L): 1.154 ----- -5.355 -3.869 -3.859 0.162 RESID 292 (N): -2.549 ----- -2.347 -2.772 -3.155 -0.382 RESID 293 (N): -2.550 ----- -3.119 -2.411 -2.525 -0.055 RESID 294 (V): -1.196 ----- -2.631 -4.113 -3.293 -0.153 RESID 295 (F): 1.899 ----- -0.854 -6.179 -5.346 0.022 RESID 296 (L): 2.188 ----- -2.080 -2.486 -3.170 -0.607 RESID 297 (R): 1.546 ----- -2.319 -2.140 -1.360 -0.332 RESID 298 (H): 3.835 ----- -3.785 -3.426 -2.424 0.581 RESID 299 (E): 0.791 ----- -2.740 -3.038 -3.322 0.066 RESID 300 (R): 0.248 ----- -4.413 -2.936 -3.234 -0.373 RESID 301 (F): 0.411 ----- -3.070 -2.839 -1.707 -0.530 RESID 302 (E): -0.226 ----- -2.705 -4.061 -1.564 0.334 RESID 303 (R): 1.109 ----- -2.913 -2.776 -3.346 -0.095 RESID 304 (F): 0.134 ----- -2.899 -4.651 -2.948 -0.045 RESID 305 (R): 1.474 ----- -3.863 -2.627 -2.053 0.815 RESID 306 (T): -0.913 ----- -3.210 -3.388 -2.292 0.111 RESID 307 (G): 0.197 ----- ----- -2.825 ----- -0.013 RESID 308 (Q): 2.782 ----- ----- -1.708 -2.514 -0.369 DATA CS_STAT_INFO N RMS: 1.920 ppm Count: 85 Average Difference: 0.205 +/- 1.921 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.149 ppm Count: 87 Average Difference: 3.000 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 3.083 ppm Count: 88 Average Difference: 2.972 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 3.150 ppm Count: 85 Average Difference: 3.024 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 85 Average Difference: 0.016 +/- 0.450 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.882 -0.750 RESID 216 (Q): C 175.884 175.884 178.582 -2.698 RESID 216 (Q): CA 55.654 55.654 58.214 -2.560 RESID 216 (Q): CB 26.543 26.543 28.216 -1.673 RESID 216 (Q): H 7.722 7.722 8.765 -1.043 RESID 217 (I): N 120.618 120.618 119.612 1.006 RESID 217 (I): C 174.288 174.288 178.004 -3.716 RESID 217 (I): CA 62.109 62.109 64.571 -2.462 RESID 217 (I): CB 34.606 34.606 37.143 -2.537 RESID 217 (I): H 8.234 8.234 8.240 -0.006 RESID 218 (G): N 106.818 106.818 107.682 -0.864 RESID 218 (G): C 174.294 174.294 175.878 -1.584 RESID 218 (G): CA 44.102 44.102 46.978 -2.876 RESID 218 (G): H 8.290 8.290 8.275 0.015 RESID 219 (K): N 124.168 124.168 123.152 1.016 RESID 219 (K): C 175.103 175.103 178.196 -3.093 RESID 219 (K): CA 56.597 56.597 59.516 -2.919 RESID 219 (K): CB 30.212 30.212 32.428 -2.216 RESID 219 (K): H 7.673 7.673 7.994 -0.321 RESID 220 (L): N 118.471 118.471 120.764 -2.293 RESID 220 (L): C 176.105 176.105 178.512 -2.407 RESID 220 (L): CA 54.509 54.509 58.276 -3.768 RESID 220 (L): CB 38.992 38.992 41.935 -2.943 RESID 220 (L): H 7.737 7.737 8.196 -0.459 RESID 221 (R): N 117.401 117.401 118.413 -1.012 RESID 221 (R): C 176.196 176.196 178.857 -2.661 RESID 221 (R): CA 57.792 57.792 60.089 -2.297 RESID 221 (R): CB 26.422 26.422 30.148 -3.725 RESID 221 (R): H 8.749 8.749 8.417 0.332 RESID 222 (S): N 116.621 116.621 115.977 0.644 RESID 222 (S): C 174.082 174.082 176.615 -2.533 RESID 222 (S): CA 58.582 58.582 61.796 -3.214 RESID 222 (S): CB 59.867 59.867 63.101 -3.234 RESID 222 (S): H 8.074 8.074 8.451 -0.377 RESID 223 (E): N 124.129 124.129 121.723 2.406 RESID 223 (E): C 176.329 176.329 179.175 -2.846 RESID 223 (E): CA 56.112 56.112 58.859 -2.748 RESID 223 (E): CB 24.713 24.713 29.450 -4.737 RESID 223 (E): H 7.933 7.933 8.127 -0.194 RESID 224 (L): N 121.246 121.246 121.389 -0.143 RESID 224 (L): C 176.161 176.161 178.199 -2.038 RESID 224 (L): CA 54.763 54.763 57.932 -3.169 RESID 224 (L): CB 38.424 38.424 41.840 -3.417 RESID 224 (L): H 8.896 8.896 8.673 0.223 RESID 225 (E): N 119.105 119.105 120.063 -0.958 RESID 225 (E): C 176.838 176.838 178.976 -2.138 RESID 225 (E): CA 56.181 56.181 59.348 -3.167 RESID 225 (E): CB 25.904 25.904 29.637 -3.733 RESID 225 (E): H 7.945 7.945 8.368 -0.423 RESID 226 (M): N 119.662 119.662 118.454 1.208 RESID 226 (M): C 176.072 176.072 178.643 -2.571 RESID 226 (M): CA 55.788 55.788 59.659 -3.871 RESID 226 (M): CB 30.023 30.023 32.709 -2.686 RESID 226 (M): H 7.536 7.536 7.924 -0.388 RESID 227 (V): N 119.981 119.981 119.521 0.460 RESID 227 (V): C 175.285 175.285 177.807 -2.522 RESID 227 (V): CA 62.618 62.618 66.847 -4.229 RESID 227 (V): CB 28.816 28.816 31.381 -2.565 RESID 227 (V): H 7.900 7.900 7.927 -0.027 RESID 228 (S): N 115.349 115.349 115.394 -0.045 RESID 228 (S): C 174.318 174.318 177.060 -2.742 RESID 228 (S): CA 59.142 59.142 61.502 -2.360 RESID 228 (S): H 8.856 8.856 8.480 0.376 RESID 229 (G): N 111.327 111.327 110.447 0.880 RESID 229 (G): C 172.592 172.592 175.986 -3.394 RESID 229 (G): CA 44.426 44.426 47.134 -2.708 RESID 229 (G): H 8.597 8.597 8.484 0.113 RESID 230 (N): N 122.800 122.800 121.132 1.668 RESID 230 (N): C 174.260 174.260 178.052 -3.792 RESID 230 (N): CA 52.423 52.423 55.759 -3.336 RESID 230 (N): CB 35.372 35.372 38.194 -2.822 RESID 230 (N): H 7.687 7.687 8.109 -0.422 RESID 231 (V): N 119.849 119.849 120.892 -1.043 RESID 231 (V): C 174.278 174.278 177.389 -3.111 RESID 231 (V): CA 63.781 63.781 66.933 -3.152 RESID 231 (V): CB 28.381 28.381 31.608 -3.227 RESID 231 (V): H 8.249 8.249 8.571 -0.322 RESID 232 (R): N 120.982 120.982 120.690 0.292 RESID 232 (R): C 175.510 175.510 178.782 -3.272 RESID 232 (R): CA 56.964 56.964 59.624 -2.660 RESID 232 (R): CB 26.517 26.517 30.108 -3.591 RESID 232 (R): H 8.298 8.298 7.980 0.318 RESID 233 (V): N 118.982 118.982 119.715 -0.733 RESID 233 (V): C 174.662 174.662 178.411 -3.749 RESID 233 (V): CA 64.349 64.349 66.416 -2.067 RESID 233 (V): CB 28.358 28.358 31.753 -3.395 RESID 233 (V): H 7.689 7.689 8.180 -0.491 RESID 234 (M): N 118.900 118.900 118.291 0.609 RESID 234 (M): C 174.108 174.108 178.921 -4.813 RESID 234 (M): CA 57.603 57.603 59.471 -1.868 RESID 234 (M): CB 30.073 30.073 32.553 -2.480 RESID 234 (M): H 8.504 8.504 8.230 0.274 RESID 235 (S): N 111.867 111.867 114.798 -2.931 RESID 235 (S): C 174.226 174.226 176.867 -2.641 RESID 235 (S): CA 58.325 58.325 61.517 -3.192 RESID 235 (S): CB 60.022 60.022 62.908 -2.886 RESID 235 (S): H 8.875 8.875 8.404 0.471 RESID 236 (E): N 120.993 120.993 122.781 -1.788 RESID 236 (E): C 176.365 176.365 178.955 -2.590 RESID 236 (E): CA 56.471 56.471 59.060 -2.589 RESID 236 (E): CB 26.050 26.050 29.463 -3.413 RESID 236 (E): H 8.325 8.325 8.193 0.132 RESID 237 (M): N 118.424 118.424 119.347 -0.923 RESID 237 (M): C 173.979 173.979 178.534 -4.555 RESID 237 (M): CA 57.773 57.773 59.887 -2.114 RESID 237 (M): CB 30.488 30.488 32.863 -2.375 RESID 237 (M): H 8.497 8.497 8.372 0.125 RESID 238 (L): N 115.493 115.493 117.972 -2.479 RESID 238 (L): C 175.229 175.229 178.226 -2.997 RESID 238 (L): CA 53.967 53.967 56.516 -2.549 RESID 238 (L): CB 38.498 38.498 41.338 -2.840 RESID 238 (L): H 8.065 8.065 7.899 0.166 RESID 239 (T): N 115.280 115.280 113.935 1.345 RESID 239 (T): C 172.074 172.074 175.913 -3.839 RESID 239 (T): CA 62.017 62.017 65.345 -3.328 RESID 239 (T): CB 66.183 66.183 68.677 -2.494 RESID 239 (T): H 7.786 7.786 7.540 0.246 RESID 240 (E): N 119.535 119.535 119.304 0.231 RESID 240 (E): C 174.572 174.572 176.885 -2.313 RESID 240 (E): CA 54.950 54.950 58.429 -3.479 RESID 240 (E): CB 28.573 28.573 30.412 -1.839 RESID 240 (E): H 7.950 7.950 7.933 0.017 RESID 241 (L): N 118.830 118.830 119.712 -0.882 RESID 241 (L): C 173.195 173.195 175.943 -2.748 RESID 241 (L): CA 51.771 51.771 53.431 -1.660 RESID 241 (L): CB 39.853 39.853 44.326 -4.473 RESID 241 (L): H 8.200 8.200 7.916 0.284 RESID 242 (V): N 125.438 125.438 123.995 1.443 RESID 242 (V): C 174.010 174.010 175.325 -1.315 RESID 242 (V): CA 56.878 56.878 62.075 -5.197 RESID 242 (V): CB 29.360 29.360 31.782 -2.422 RESID 242 (V): H 8.681 8.681 8.643 0.038 RESID 243 (P): C 174.062 174.062 177.035 -2.973 RESID 243 (P): CA 63.189 63.189 65.433 -2.244 RESID 243 (P): CB 28.862 28.862 31.969 -3.107 RESID 244 (T): N 100.600 100.600 105.900 -5.300 RESID 244 (T): C 171.681 171.681 175.349 -3.668 RESID 244 (T): CA 59.255 59.255 63.587 -4.332 RESID 244 (T): CB 65.590 65.590 68.496 -2.906 RESID 244 (T): H 6.989 6.989 8.220 -1.231 RESID 245 (Q): N 119.040 119.040 118.753 0.287 RESID 245 (Q): C 172.144 172.144 175.979 -3.835 RESID 245 (Q): CA 51.589 51.589 55.413 -3.824 RESID 245 (Q): CB 27.300 27.300 29.894 -2.594 RESID 245 (Q): H 7.760 7.760 7.648 0.112 RESID 246 (A): N 124.145 124.145 123.066 1.079 RESID 246 (A): C 173.618 173.618 176.949 -3.331 RESID 246 (A): CA 49.243 49.243 52.503 -3.260 RESID 246 (A): CB 16.319 16.319 19.483 -3.163 RESID 246 (A): H 7.396 7.396 7.629 -0.233 RESID 247 (E): N 124.137 124.137 124.300 -0.163 RESID 247 (E): C 172.922 172.922 176.525 -3.603 RESID 247 (E): CA 51.813 51.813 54.776 -2.963 RESID 247 (E): CB 25.936 25.936 30.244 -4.308 RESID 247 (E): H 9.570 9.570 8.648 0.922 RESID 248 (P): C 175.691 175.691 177.819 -2.128 RESID 248 (P): CA 63.398 63.398 65.965 -2.567 RESID 248 (P): CB 28.855 28.855 31.516 -2.661 RESID 249 (A): N 118.344 118.344 119.309 -0.965 RESID 249 (A): C 178.040 178.040 179.652 -1.612 RESID 249 (A): CA 52.281 52.281 55.141 -2.860 RESID 249 (A): CB 15.317 15.317 17.826 -2.509 RESID 249 (A): H 8.887 8.887 8.314 0.573 RESID 250 (D): N 118.303 118.303 119.345 -1.042 RESID 250 (D): C 174.875 174.875 178.684 -3.809 RESID 250 (D): CA 53.880 53.880 57.105 -3.225 RESID 250 (D): CB 38.062 38.062 40.235 -2.173 RESID 250 (D): H 7.302 7.302 7.571 -0.269 RESID 251 (L): N 119.787 119.787 120.381 -0.594 RESID 251 (L): C 176.701 176.701 179.080 -2.379 RESID 251 (L): CA 54.573 54.573 58.229 -3.656 RESID 251 (L): CB 37.799 37.799 41.821 -4.022 RESID 251 (L): H 7.909 7.909 8.381 -0.472 RESID 252 (E): N 120.267 120.267 119.777 0.490 RESID 252 (E): C 175.517 175.517 179.196 -3.679 RESID 252 (E): CA 56.046 56.046 59.566 -3.520 RESID 252 (E): CB 25.980 25.980 29.557 -3.577 RESID 252 (E): H 8.501 8.501 8.212 0.289 RESID 253 (L): N 121.018 121.018 122.259 -1.241 RESID 253 (L): C 175.463 175.463 178.515 -3.052 RESID 253 (L): CA 54.798 54.798 57.903 -3.105 RESID 253 (L): CB 37.980 37.980 41.895 -3.916 RESID 253 (L): H 7.546 7.546 8.142 -0.596 RESID 254 (L): N 119.271 119.271 118.745 0.526 RESID 254 (L): C 175.535 175.535 179.353 -3.818 RESID 254 (L): CA 55.245 55.245 58.146 -2.901 RESID 254 (L): CB 39.127 39.127 41.376 -2.249 RESID 254 (L): H 8.420 8.420 8.377 0.043 RESID 255 (Q): N 117.933 117.933 119.392 -1.459 RESID 255 (Q): C 176.052 176.052 178.313 -2.261 RESID 255 (Q): CA 55.779 55.779 59.049 -3.270 RESID 255 (Q): CB 25.056 25.056 28.318 -3.262 RESID 255 (Q): H 8.158 8.158 8.488 -0.330 RESID 256 (E): N 120.823 120.823 120.422 0.401 RESID 256 (E): C 177.433 177.433 179.344 -1.911 RESID 256 (E): CA 55.639 55.639 59.446 -3.807 RESID 256 (E): CB 26.331 26.331 29.556 -3.225 RESID 256 (E): H 8.216 8.216 8.106 0.110 RESID 257 (L): N 123.818 123.818 119.984 3.834 RESID 257 (L): C 175.261 175.261 179.097 -3.836 RESID 257 (L): CA 55.548 55.548 57.887 -2.339 RESID 257 (L): CB 39.017 39.017 41.634 -2.617 RESID 257 (L): H 9.221 9.221 8.599 0.622 RESID 258 (N): N 119.504 119.504 117.481 2.023 RESID 258 (N): C 173.052 173.052 177.556 -4.504 RESID 258 (N): CA 55.145 55.145 56.775 -1.630 RESID 258 (N): CB 35.879 35.879 38.721 -2.842 RESID 258 (N): H 8.840 8.840 8.351 0.489 RESID 259 (R): N 117.032 117.032 119.501 -2.469 RESID 259 (R): C 176.967 176.967 178.759 -1.792 RESID 259 (R): CA 57.059 57.059 60.077 -3.018 RESID 259 (R): CB 27.532 27.532 30.277 -2.745 RESID 259 (R): H 8.217 8.217 8.319 -0.102 RESID 260 (T): N 116.860 116.860 113.893 2.967 RESID 260 (T): C 174.260 174.260 176.659 -2.399 RESID 260 (T): CA 63.942 63.942 65.654 -1.712 RESID 260 (T): CB 66.428 66.428 68.303 -1.875 RESID 260 (T): H 8.516 8.516 8.106 0.410 RESID 261 (C): N 119.944 119.944 121.662 -1.718 RESID 261 (C): C 174.424 174.424 176.826 -2.402 RESID 261 (C): CA 61.954 61.954 63.303 -1.349 RESID 261 (C): CB 23.613 23.613 26.495 -2.882 RESID 261 (C): H 9.419 9.419 8.302 1.117 RESID 262 (R): N 122.987 122.987 119.951 3.036 RESID 262 (R): C 176.031 176.031 178.669 -2.638 RESID 262 (R): CA 56.406 56.406 59.472 -3.066 RESID 262 (R): CB 26.096 26.096 30.001 -3.905 RESID 262 (R): H 8.858 8.858 8.460 0.398 RESID 263 (A): N 124.452 124.452 123.267 1.185 RESID 263 (A): C 178.320 178.320 179.756 -1.436 RESID 263 (A): CA 52.209 52.209 55.013 -2.804 RESID 263 (A): CB 14.774 14.774 18.436 -3.662 RESID 263 (A): H 7.541 7.541 8.082 -0.541 RESID 264 (M): N 118.621 118.621 117.643 0.978 RESID 264 (M): C 174.346 174.346 178.408 -4.062 RESID 264 (M): CA 57.217 57.217 59.356 -2.139 RESID 264 (M): CB 29.131 29.131 32.518 -3.387 RESID 264 (M): H 9.019 9.019 8.161 0.858 RESID 265 (Q): N 119.286 119.286 120.044 -0.758 RESID 265 (Q): C 173.685 173.685 178.307 -4.622 RESID 265 (Q): CA 56.680 56.680 59.523 -2.843 RESID 265 (Q): CB 25.289 25.289 28.650 -3.361 RESID 265 (Q): H 9.002 9.002 8.415 0.587 RESID 266 (Q): N 117.191 117.191 118.839 -1.648 RESID 266 (Q): C 175.243 175.243 178.358 -3.115 RESID 266 (Q): CA 56.238 56.238 58.870 -2.632 RESID 266 (Q): CB 24.736 24.736 28.513 -3.777 RESID 266 (Q): H 7.659 7.659 8.218 -0.559 RESID 267 (R): N 115.138 115.138 120.937 -5.799 RESID 267 (R): C 176.405 176.405 178.722 -2.317 RESID 267 (R): CA 55.376 55.376 59.348 -3.972 RESID 267 (R): CB 26.969 26.969 30.159 -3.190 RESID 267 (R): H 7.364 7.364 7.837 -0.473 RESID 268 (V): N 122.369 122.369 119.639 2.730 RESID 268 (V): C 173.947 173.947 177.718 -3.771 RESID 268 (V): CA 64.595 64.595 66.560 -1.965 RESID 268 (V): CB 28.647 28.647 31.760 -3.113 RESID 268 (V): H 8.437 8.437 8.165 0.272 RESID 269 (L): N 117.363 117.363 119.364 -2.001 RESID 269 (L): C 177.233 177.233 178.832 -1.599 RESID 269 (L): CA 54.760 54.760 57.554 -2.794 RESID 269 (L): CB 38.563 38.563 41.680 -3.117 RESID 269 (L): H 8.467 8.467 7.830 0.637 RESID 270 (E): N 116.861 116.861 117.877 -1.016 RESID 270 (E): C 175.279 175.279 178.039 -2.760 RESID 270 (E): CA 55.082 55.082 58.675 -3.593 RESID 270 (E): CB 27.296 27.296 30.076 -2.780 RESID 270 (E): H 7.785 7.785 7.888 -0.103 RESID 271 (L): N 121.119 121.119 119.084 2.035 RESID 271 (L): C 175.019 175.019 179.232 -4.213 RESID 271 (L): CA 53.793 53.793 56.915 -3.122 RESID 271 (L): CB 39.961 39.961 42.340 -2.379 RESID 271 (L): H 7.873 7.873 7.728 0.145 RESID 272 (I): N 116.835 116.835 120.366 -3.531 RESID 272 (I): C 171.912 171.912 175.942 -4.030 RESID 272 (I): CA 65.106 65.106 67.588 -2.482 RESID 272 (I): CB 33.960 33.960 35.286 -1.326 RESID 272 (I): H 7.517 7.517 7.894 -0.377 RESID 273 (P): C 174.358 174.358 176.796 -2.438 RESID 273 (P): CA 61.682 61.682 63.966 -2.284 RESID 273 (P): CB 28.405 28.405 31.112 -2.707 RESID 274 (Q): N 113.973 113.973 116.919 -2.946 RESID 274 (Q): C 172.799 172.799 175.866 -3.067 RESID 274 (Q): CA 52.980 52.980 55.549 -2.569 RESID 274 (Q): CB 27.888 27.888 29.351 -1.463 RESID 274 (Q): H 7.970 7.970 7.666 0.304 RESID 275 (I): N 117.568 117.568 120.759 -3.191 RESID 275 (I): C 171.154 171.154 175.142 -3.988 RESID 275 (I): CB 35.427 35.427 39.054 -3.627 RESID 275 (I): H 7.324 7.324 7.379 -0.055 RESID 279 (Q): C 175.243 175.243 174.433 0.810 RESID 279 (Q): CB 24.649 24.649 31.417 -6.768 RESID 280 (L): N 119.791 119.791 127.228 -7.437 RESID 280 (L): CA 53.856 53.856 55.666 -1.810 RESID 280 (L): CB 38.819 38.819 43.031 -4.212 RESID 280 (L): H 8.403 8.403 8.891 -0.488 RESID 281 (T): C 172.098 172.098 176.563 -4.465 RESID 281 (T): CA 65.090 65.090 66.955 -1.865 RESID 282 (E): N 119.449 119.449 120.706 -1.257 RESID 282 (E): C 175.603 175.603 178.753 -3.150 RESID 282 (E): CA 56.717 56.717 60.171 -3.454 RESID 282 (E): CB 25.944 25.944 29.294 -3.350 RESID 282 (E): H 7.694 7.694 8.769 -1.075 RESID 283 (E): N 118.293 118.293 118.626 -0.333 RESID 283 (E): C 176.332 176.332 179.022 -2.690 RESID 283 (E): CA 56.514 56.514 59.206 -2.692 RESID 283 (E): CB 26.038 26.038 29.358 -3.320 RESID 283 (E): H 7.737 7.737 8.410 -0.673 RESID 284 (L): N 120.001 120.001 120.404 -0.403 RESID 284 (L): C 175.288 175.288 179.097 -3.809 RESID 284 (L): CA 55.205 55.205 58.237 -3.032 RESID 284 (L): CB 38.787 38.787 41.727 -2.940 RESID 284 (L): H 8.517 8.517 8.272 0.245 RESID 285 (L): N 119.212 119.212 119.238 -0.026 RESID 285 (L): C 177.226 177.226 179.345 -2.119 RESID 285 (L): CA 55.113 55.113 57.984 -2.871 RESID 285 (L): CB 38.109 38.109 41.555 -3.446 RESID 285 (L): H 8.235 8.235 8.226 0.009 RESID 286 (I): N 121.614 121.614 120.099 1.515 RESID 286 (I): C 175.258 175.258 178.340 -3.082 RESID 286 (I): CA 61.672 61.672 65.918 -4.247 RESID 286 (I): CB 35.367 35.367 37.749 -2.382 RESID 286 (I): H 7.897 7.897 8.113 -0.216 RESID 287 (V): N 120.630 120.630 120.352 0.278 RESID 287 (V): C 175.059 175.059 178.025 -2.966 RESID 287 (V): CA 63.791 63.791 67.238 -3.447 RESID 287 (V): CB 28.050 28.050 31.432 -3.382 RESID 287 (V): H 8.074 8.074 8.284 -0.210 RESID 288 (N): N 118.024 118.024 118.178 -0.154 RESID 288 (N): C 173.553 173.553 177.757 -4.204 RESID 288 (N): CA 54.660 54.660 56.031 -1.371 RESID 288 (N): CB 35.868 35.868 37.646 -1.778 RESID 288 (N): H 8.593 8.593 8.273 0.320 RESID 289 (D): N 119.461 119.461 120.164 -0.703 RESID 289 (D): C 175.722 175.722 178.435 -2.713 RESID 289 (D): CA 54.534 54.534 57.243 -2.709 RESID 289 (D): CB 37.273 37.273 40.240 -2.967 RESID 289 (D): H 8.089 8.089 8.532 -0.443 RESID 290 (N): N 120.079 120.079 119.154 0.925 RESID 290 (N): C 175.732 175.732 178.061 -2.329 RESID 290 (N): CA 52.586 52.586 55.858 -3.272 RESID 290 (N): CB 34.256 34.256 38.346 -4.090 RESID 290 (N): H 8.527 8.527 8.153 0.374 RESID 291 (L): N 123.651 123.651 121.584 2.067 RESID 291 (L): C 172.549 172.549 178.773 -6.224 RESID 291 (L): CA 54.337 54.337 58.570 -4.233 RESID 291 (L): CB 37.917 37.917 41.503 -3.586 RESID 291 (L): H 8.727 8.727 8.738 -0.011 RESID 292 (N): N 115.787 115.787 117.988 -2.201 RESID 292 (N): C 175.649 175.649 177.986 -2.337 RESID 292 (N): CA 53.454 53.454 56.135 -2.681 RESID 292 (N): CB 34.488 34.488 37.722 -3.234 RESID 292 (N): H 8.188 8.188 8.368 -0.180 RESID 293 (N): N 117.369 117.369 119.919 -2.550 RESID 293 (N): C 174.770 174.770 177.912 -3.142 RESID 293 (N): CA 53.773 53.773 56.188 -2.415 RESID 293 (N): CB 35.711 35.711 38.255 -2.544 RESID 293 (N): H 8.170 8.170 8.282 -0.112 RESID 294 (V): N 119.429 119.429 120.601 -1.172 RESID 294 (V): C 175.183 175.183 177.805 -2.622 RESID 294 (V): CA 62.763 62.763 66.862 -4.099 RESID 294 (V): CB 28.450 28.450 31.744 -3.294 RESID 294 (V): H 7.971 7.971 8.280 -0.309 RESID 295 (F): N 122.716 122.716 121.005 1.711 RESID 295 (F): C 176.583 176.583 177.378 -0.795 RESID 295 (F): CA 55.778 55.778 62.017 -6.239 RESID 295 (F): CB 33.736 33.736 39.061 -5.325 RESID 295 (F): H 8.283 8.283 8.262 0.021 RESID 296 (L): N 122.248 122.248 120.077 2.171 RESID 296 (L): C 177.263 177.263 179.364 -2.101 RESID 296 (L): CA 55.294 55.294 57.751 -2.457 RESID 296 (L): CB 38.616 38.616 41.800 -3.184 RESID 296 (L): H 7.967 7.967 8.524 -0.557 RESID 297 (R): N 118.949 118.949 117.428 1.521 RESID 297 (R): C 176.485 176.485 178.823 -2.338 RESID 297 (R): CA 56.596 56.596 58.745 -2.150 RESID 297 (R): CB 27.926 27.926 29.298 -1.372 RESID 297 (R): H 7.904 7.904 8.288 -0.384 RESID 298 (H): N 123.600 123.600 119.713 3.887 RESID 298 (H): C 173.310 173.310 177.083 -3.773 RESID 298 (H): CA 56.693 56.693 60.038 -3.345 RESID 298 (H): CB 27.855 27.855 30.335 -2.480 RESID 298 (H): H 9.171 9.171 8.624 0.547 RESID 299 (E): N 120.562 120.562 119.880 0.682 RESID 299 (E): C 176.248 176.248 178.922 -2.674 RESID 299 (E): CA 56.660 56.660 59.753 -3.093 RESID 299 (E): CB 25.956 25.956 29.278 -3.322 RESID 299 (E): H 8.438 8.438 8.363 0.075 RESID 300 (R): N 118.855 118.855 118.704 0.151 RESID 300 (R): C 174.233 174.233 178.683 -4.450 RESID 300 (R): CA 56.507 56.507 59.303 -2.796 RESID 300 (R): CB 26.951 26.951 30.178 -3.227 RESID 300 (R): H 7.625 7.625 7.973 -0.348 RESID 301 (F): N 121.788 121.788 121.105 0.683 RESID 301 (F): C 174.033 174.033 177.084 -3.051 RESID 301 (F): CA 58.511 58.511 61.550 -3.039 RESID 301 (F): CB 37.233 37.233 38.934 -1.701 RESID 301 (F): H 8.105 8.105 8.532 -0.427 RESID 302 (E): N 118.112 118.112 118.415 -0.303 RESID 302 (E): C 176.598 176.598 179.334 -2.736 RESID 302 (E): CA 55.181 55.181 59.381 -4.200 RESID 302 (E): CB 27.261 27.261 28.781 -1.520 RESID 302 (E): H 8.614 8.614 8.323 0.291 RESID 303 (R): N 121.081 121.081 119.916 1.165 RESID 303 (R): C 175.930 175.930 178.786 -2.856 RESID 303 (R): CA 56.460 56.460 59.371 -2.911 RESID 303 (R): CB 26.617 26.617 30.023 -3.406 RESID 303 (R): H 8.012 8.012 8.068 -0.056 RESID 304 (F): N 118.594 118.594 118.193 0.401 RESID 304 (F): C 175.389 175.389 178.147 -2.758 RESID 304 (F): CA 56.578 56.578 61.153 -4.575 RESID 304 (F): CB 35.585 35.585 38.771 -3.186 RESID 304 (F): H 8.012 8.012 8.143 -0.131 RESID 305 (R): N 119.679 119.679 119.348 0.331 RESID 305 (R): C 174.217 174.217 177.866 -3.649 RESID 305 (R): CA 56.212 56.212 58.804 -2.592 RESID 305 (R): CB 28.037 28.037 30.227 -2.190 RESID 305 (R): H 8.398 8.398 7.979 0.419 RESID 306 (T): N 106.943 106.943 108.111 -1.168 RESID 306 (T): C 172.481 172.481 175.587 -3.106 RESID 306 (T): CA 58.879 58.879 62.282 -3.403 RESID 306 (T): CB 66.999 66.999 69.567 -2.568 RESID 306 (T): H 7.861 7.861 7.882 -0.021 RESID 307 (G): N 110.589 110.589 110.445 0.144 RESID 307 (G): CA 42.848 42.848 45.467 -2.619 RESID 307 (G): H 7.812 7.812 7.714 0.098 RESID 308 (Q): N 120.087 120.087 117.593 2.494 RESID 308 (Q): CA 52.420 52.420 54.342 -1.921 RESID 308 (Q): CB 26.559 26.559 29.549 -2.990 RESID 308 (Q): H 8.107 8.107 8.556 -0.449 N HA C CA CB H RESID 217 (I): 1.006 ----- -3.716 -2.462 -2.537 -0.006 RESID 218 (G): -0.864 ----- -1.584 -2.876 ----- 0.015 RESID 219 (K): 1.016 ----- -3.093 -2.919 -2.216 -0.321 RESID 220 (L): -2.293 ----- -2.407 -3.768 -2.943 -0.459 RESID 221 (R): -1.012 ----- -2.661 -2.297 -3.725 0.332 RESID 222 (S): 0.644 ----- -2.533 -3.214 -3.234 -0.377 RESID 223 (E): 2.406 ----- -2.846 -2.748 -4.737 -0.194 RESID 224 (L): -0.143 ----- -2.038 -3.169 -3.417 0.223 RESID 225 (E): -0.958 ----- -2.138 -3.167 -3.733 -0.423 RESID 226 (M): 1.208 ----- -2.571 -3.871 -2.686 -0.388 RESID 227 (V): 0.460 ----- -2.522 -4.229 -2.565 -0.027 RESID 228 (S): -0.045 ----- -2.742 -2.360 ----- 0.376 RESID 229 (G): 0.880 ----- -3.394 -2.708 ----- 0.113 RESID 230 (N): 1.668 ----- -3.792 -3.336 -2.822 -0.422 RESID 231 (V): -1.043 ----- -3.111 -3.152 -3.227 -0.322 RESID 232 (R): 0.292 ----- -3.272 -2.660 -3.591 0.318 RESID 233 (V): -0.733 ----- -3.749 -2.067 -3.395 -0.491 RESID 234 (M): 0.609 ----- -4.813 -1.868 -2.480 0.274 RESID 235 (S): -2.931 ----- -2.641 -3.192 -2.886 0.471 RESID 236 (E): -1.788 ----- -2.590 -2.589 -3.413 0.132 RESID 237 (M): -0.923 ----- -4.555 -2.114 -2.375 0.125 RESID 238 (L): -2.479 ----- -2.997 -2.549 -2.840 0.166 RESID 239 (T): 1.345 ----- -3.839 -3.328 -2.494 0.246 RESID 240 (E): 0.231 ----- -2.313 -3.479 -1.839 0.017 RESID 241 (L): -0.882 ----- -2.748 -1.660 -4.473 0.284 RESID 242 (V): 1.443 ----- -1.315 -5.197 -2.422 0.038 RESID 243 (P): ----- ----- -2.973 -2.244 -3.107 ----- RESID 244 (T): -5.300 ----- -3.668 -4.332 -2.906 -1.231 RESID 245 (Q): 0.287 ----- -3.835 -3.824 -2.594 0.112 RESID 246 (A): 1.079 ----- -3.331 -3.260 -3.163 -0.233 RESID 247 (E): -0.163 ----- -3.603 -2.963 -4.308 0.922 RESID 248 (P): ----- ----- -2.128 -2.567 -2.661 ----- RESID 249 (A): -0.965 ----- -1.612 -2.860 -2.509 0.573 RESID 250 (D): -1.042 ----- -3.809 -3.225 -2.173 -0.269 RESID 251 (L): -0.594 ----- -2.379 -3.656 -4.022 -0.472 RESID 252 (E): 0.490 ----- -3.679 -3.520 -3.577 0.289 RESID 253 (L): -1.241 ----- -3.052 -3.105 -3.916 -0.596 RESID 254 (L): 0.526 ----- -3.818 -2.901 -2.249 0.043 RESID 255 (Q): -1.459 ----- -2.261 -3.270 -3.262 -0.330 RESID 256 (E): 0.401 ----- -1.911 -3.807 -3.225 0.110 RESID 257 (L): 3.834 ----- -3.836 -2.339 -2.617 0.622 RESID 258 (N): 2.023 ----- -4.504 -1.630 -2.842 0.489 RESID 259 (R): -2.469 ----- -1.792 -3.018 -2.745 -0.102 RESID 260 (T): 2.967 ----- -2.399 -1.712 -1.875 0.410 RESID 261 (C): -1.718 ----- -2.402 -1.349 -2.882 1.117 RESID 262 (R): 3.036 ----- -2.638 -3.066 -3.905 0.398 RESID 263 (A): 1.185 ----- -1.436 -2.804 -3.662 -0.541 RESID 264 (M): 0.978 ----- -4.062 -2.139 -3.387 0.858 RESID 265 (Q): -0.758 ----- -4.622 -2.843 -3.361 0.587 RESID 266 (Q): -1.648 ----- -3.115 -2.632 -3.777 -0.559 RESID 267 (R): -5.799 ----- -2.317 -3.972 -3.190 -0.473 RESID 268 (V): 2.730 ----- -3.771 -1.965 -3.113 0.272 RESID 269 (L): -2.001 ----- -1.599 -2.794 -3.117 0.637 RESID 270 (E): -1.016 ----- -2.760 -3.593 -2.780 -0.103 RESID 271 (L): 2.035 ----- -4.213 -3.122 -2.379 0.145 RESID 272 (I): -3.531 ----- -4.030 -2.482 -1.326 -0.377 RESID 273 (P): ----- ----- -2.438 -2.284 -2.707 ----- RESID 274 (Q): -2.946 ----- -3.067 -2.569 -1.463 0.304 RESID 275 (I): -3.191 ----- -3.988 ----- -3.627 -0.055 RESID 279 (Q): ----- ----- 0.810 ----- -6.768 ----- RESID 280 (L): -7.437 ----- ----- -1.810 -4.212 -0.488 RESID 281 (T): ----- ----- -4.465 -1.865 ----- ----- RESID 282 (E): -1.257 ----- -3.150 -3.454 -3.350 -1.075 RESID 283 (E): -0.333 ----- -2.690 -2.692 -3.320 -0.673 RESID 284 (L): -0.403 ----- -3.809 -3.032 -2.940 0.245 RESID 285 (L): -0.026 ----- -2.119 -2.871 -3.446 0.009 RESID 286 (I): 1.515 ----- -3.082 -4.247 -2.382 -0.216 RESID 287 (V): 0.278 ----- -2.966 -3.447 -3.382 -0.210 RESID 288 (N): -0.154 ----- -4.204 -1.371 -1.778 0.320 RESID 289 (D): -0.703 ----- -2.713 -2.709 -2.967 -0.443 RESID 290 (N): 0.925 ----- -2.329 -3.272 -4.090 0.374 RESID 291 (L): 2.067 ----- -6.224 -4.233 -3.586 -0.011 RESID 292 (N): -2.201 ----- -2.337 -2.681 -3.234 -0.180 RESID 293 (N): -2.550 ----- -3.142 -2.415 -2.544 -0.112 RESID 294 (V): -1.172 ----- -2.622 -4.099 -3.294 -0.309 RESID 295 (F): 1.711 ----- -0.795 -6.239 -5.325 0.021 RESID 296 (L): 2.171 ----- -2.101 -2.457 -3.184 -0.557 RESID 297 (R): 1.521 ----- -2.338 -2.150 -1.372 -0.384 RESID 298 (H): 3.887 ----- -3.773 -3.345 -2.480 0.547 RESID 299 (E): 0.682 ----- -2.674 -3.093 -3.322 0.075 RESID 300 (R): 0.151 ----- -4.450 -2.796 -3.227 -0.348 RESID 301 (F): 0.683 ----- -3.051 -3.039 -1.701 -0.427 RESID 302 (E): -0.303 ----- -2.736 -4.200 -1.520 0.291 RESID 303 (R): 1.165 ----- -2.856 -2.911 -3.406 -0.056 RESID 304 (F): 0.401 ----- -2.758 -4.575 -3.186 -0.131 RESID 305 (R): 0.331 ----- -3.649 -2.592 -2.190 0.419 RESID 306 (T): -1.168 ----- -3.106 -3.403 -2.568 -0.021 RESID 307 (G): 0.144 ----- ----- -2.619 ----- 0.098 RESID 308 (Q): 2.494 ----- ----- -1.921 -2.990 -0.449 DATA CS_STAT_INFO N RMS: 1.970 ppm Count: 85 Average Difference: 0.182 +/- 1.974 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.136 ppm Count: 87 Average Difference: 2.978 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 3.076 ppm Count: 88 Average Difference: 2.965 +/- 0.822 ppm DATA CS_STAT_INFO CB RMS: 3.152 ppm Count: 85 Average Difference: 3.034 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 85 Average Difference: 0.029 +/- 0.435 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 121.022 -0.890 RESID 216 (Q): C 175.884 175.884 177.959 -2.075 RESID 216 (Q): CA 55.654 55.654 59.062 -3.408 RESID 216 (Q): CB 26.543 26.543 28.106 -1.563 RESID 216 (Q): H 7.722 7.722 8.731 -1.009 RESID 217 (I): N 120.618 120.618 119.217 1.401 RESID 217 (I): C 174.288 174.288 178.012 -3.724 RESID 217 (I): CA 62.109 62.109 64.801 -2.692 RESID 217 (I): CB 34.606 34.606 37.331 -2.725 RESID 217 (I): H 8.234 8.234 8.155 0.079 RESID 218 (G): N 106.818 106.818 107.910 -1.092 RESID 218 (G): C 174.294 174.294 176.069 -1.775 RESID 218 (G): CA 44.102 44.102 47.144 -3.042 RESID 218 (G): H 8.290 8.290 8.338 -0.048 RESID 219 (K): N 124.168 124.168 122.741 1.427 RESID 219 (K): C 175.103 175.103 178.927 -3.824 RESID 219 (K): CA 56.597 56.597 59.421 -2.824 RESID 219 (K): CB 30.212 30.212 32.312 -2.100 RESID 219 (K): H 7.673 7.673 7.992 -0.319 RESID 220 (L): N 118.471 118.471 120.526 -2.055 RESID 220 (L): C 176.105 176.105 178.747 -2.642 RESID 220 (L): CA 54.509 54.509 58.560 -4.051 RESID 220 (L): CB 38.992 38.992 41.694 -2.702 RESID 220 (L): H 7.737 7.737 8.348 -0.611 RESID 221 (R): N 117.401 117.401 118.557 -1.156 RESID 221 (R): C 176.196 176.196 178.832 -2.636 RESID 221 (R): CA 57.792 57.792 60.131 -2.339 RESID 221 (R): CB 26.422 26.422 30.081 -3.659 RESID 221 (R): H 8.749 8.749 8.466 0.283 RESID 222 (S): N 116.621 116.621 115.780 0.841 RESID 222 (S): C 174.082 174.082 176.695 -2.613 RESID 222 (S): CA 58.582 58.582 61.746 -3.164 RESID 222 (S): CB 59.867 59.867 63.023 -3.156 RESID 222 (S): H 8.074 8.074 8.276 -0.202 RESID 223 (E): N 124.129 124.129 121.377 2.752 RESID 223 (E): C 176.329 176.329 179.188 -2.859 RESID 223 (E): CA 56.112 56.112 59.335 -3.223 RESID 223 (E): CB 24.713 24.713 29.530 -4.817 RESID 223 (E): H 7.933 7.933 8.119 -0.186 RESID 224 (L): N 121.246 121.246 119.746 1.500 RESID 224 (L): C 176.161 176.161 179.133 -2.972 RESID 224 (L): CA 54.763 54.763 58.359 -3.596 RESID 224 (L): CB 38.424 38.424 41.608 -3.183 RESID 224 (L): H 8.896 8.896 8.430 0.466 RESID 225 (E): N 119.105 119.105 119.873 -0.768 RESID 225 (E): C 176.838 176.838 179.529 -2.691 RESID 225 (E): CA 56.181 56.181 59.382 -3.201 RESID 225 (E): CB 25.904 25.904 29.623 -3.719 RESID 225 (E): H 7.945 7.945 8.291 -0.346 RESID 226 (M): N 119.662 119.662 118.876 0.786 RESID 226 (M): C 176.072 176.072 178.646 -2.574 RESID 226 (M): CA 55.788 55.788 59.617 -3.829 RESID 226 (M): CB 30.023 30.023 32.623 -2.600 RESID 226 (M): H 7.536 7.536 8.014 -0.478 RESID 227 (V): N 119.981 119.981 119.939 0.042 RESID 227 (V): C 175.285 175.285 177.894 -2.609 RESID 227 (V): CA 62.618 62.618 67.084 -4.466 RESID 227 (V): CB 28.816 28.816 31.412 -2.596 RESID 227 (V): H 7.900 7.900 8.411 -0.511 RESID 228 (S): N 115.349 115.349 115.088 0.261 RESID 228 (S): C 174.318 174.318 177.088 -2.770 RESID 228 (S): CA 59.142 59.142 61.386 -2.244 RESID 228 (S): H 8.856 8.856 8.315 0.541 RESID 229 (G): N 111.327 111.327 110.547 0.780 RESID 229 (G): C 172.592 172.592 175.977 -3.385 RESID 229 (G): CA 44.426 44.426 47.156 -2.730 RESID 229 (G): H 8.597 8.597 8.444 0.153 RESID 230 (N): N 122.800 122.800 121.124 1.676 RESID 230 (N): C 174.260 174.260 178.091 -3.831 RESID 230 (N): CA 52.423 52.423 55.739 -3.316 RESID 230 (N): CB 35.372 35.372 38.208 -2.836 RESID 230 (N): H 7.687 7.687 8.160 -0.473 RESID 231 (V): N 119.849 119.849 121.139 -1.290 RESID 231 (V): C 174.278 174.278 177.447 -3.169 RESID 231 (V): CA 63.781 63.781 66.879 -3.098 RESID 231 (V): CB 28.381 28.381 31.629 -3.248 RESID 231 (V): H 8.249 8.249 8.571 -0.322 RESID 232 (R): N 120.982 120.982 120.827 0.155 RESID 232 (R): C 175.510 175.510 178.802 -3.292 RESID 232 (R): CA 56.964 56.964 59.652 -2.688 RESID 232 (R): CB 26.517 26.517 30.096 -3.579 RESID 232 (R): H 8.298 8.298 8.046 0.252 RESID 233 (V): N 118.982 118.982 119.635 -0.653 RESID 233 (V): C 174.662 174.662 178.394 -3.732 RESID 233 (V): CA 64.349 64.349 66.433 -2.084 RESID 233 (V): CB 28.358 28.358 31.747 -3.389 RESID 233 (V): H 7.689 7.689 8.227 -0.538 RESID 234 (M): N 118.900 118.900 118.327 0.573 RESID 234 (M): C 174.108 174.108 178.966 -4.858 RESID 234 (M): CA 57.603 57.603 59.484 -1.881 RESID 234 (M): CB 30.073 30.073 32.744 -2.671 RESID 234 (M): H 8.504 8.504 8.124 0.380 RESID 235 (S): N 111.867 111.867 115.029 -3.162 RESID 235 (S): C 174.226 174.226 176.907 -2.681 RESID 235 (S): CA 58.325 58.325 61.358 -3.033 RESID 235 (S): CB 60.022 60.022 63.015 -2.993 RESID 235 (S): H 8.875 8.875 8.618 0.257 RESID 236 (E): N 120.993 120.993 122.432 -1.439 RESID 236 (E): C 176.365 176.365 178.982 -2.617 RESID 236 (E): CA 56.471 56.471 58.630 -2.159 RESID 236 (E): CB 26.050 26.050 29.492 -3.442 RESID 236 (E): H 8.325 8.325 8.094 0.231 RESID 237 (M): N 118.424 118.424 119.338 -0.914 RESID 237 (M): C 173.979 173.979 178.251 -4.272 RESID 237 (M): CA 57.773 57.773 59.758 -1.985 RESID 237 (M): CB 30.488 30.488 32.882 -2.394 RESID 237 (M): H 8.497 8.497 8.152 0.345 RESID 238 (L): N 115.493 115.493 117.721 -2.228 RESID 238 (L): C 175.229 175.229 178.663 -3.434 RESID 238 (L): CA 53.967 53.967 56.767 -2.800 RESID 238 (L): CB 38.498 38.498 41.578 -3.080 RESID 238 (L): H 8.065 8.065 8.231 -0.166 RESID 239 (T): N 115.280 115.280 111.989 3.291 RESID 239 (T): C 172.074 172.074 175.728 -3.654 RESID 239 (T): CA 62.017 62.017 64.835 -2.818 RESID 239 (T): CB 66.183 66.183 68.468 -2.285 RESID 239 (T): H 7.786 7.786 7.564 0.222 RESID 240 (E): N 119.535 119.535 118.081 1.454 RESID 240 (E): C 174.572 174.572 176.146 -1.574 RESID 240 (E): CA 54.950 54.950 56.279 -1.329 RESID 240 (E): CB 28.573 28.573 31.060 -2.487 RESID 240 (E): H 7.950 7.950 7.556 0.394 RESID 241 (L): N 118.830 118.830 123.327 -4.497 RESID 241 (L): C 173.195 173.195 176.177 -2.982 RESID 241 (L): CA 51.771 51.771 55.147 -3.376 RESID 241 (L): CB 39.853 39.853 42.338 -2.485 RESID 241 (L): H 8.200 8.200 7.893 0.307 RESID 242 (V): N 125.438 125.438 128.676 -3.238 RESID 242 (V): C 174.010 174.010 175.694 -1.684 RESID 242 (V): CA 56.878 56.878 60.464 -3.586 RESID 242 (V): CB 29.360 29.360 32.209 -2.849 RESID 242 (V): H 8.681 8.681 8.318 0.363 RESID 243 (P): C 174.062 174.062 178.258 -4.196 RESID 243 (P): CA 63.189 63.189 65.827 -2.638 RESID 243 (P): CB 28.862 28.862 31.504 -2.642 RESID 244 (T): N 100.600 100.600 107.446 -6.846 RESID 244 (T): C 171.681 171.681 175.250 -3.569 RESID 244 (T): CA 59.255 59.255 64.364 -5.109 RESID 244 (T): CB 65.590 65.590 68.408 -2.818 RESID 244 (T): H 6.989 6.989 8.387 -1.398 RESID 245 (Q): N 119.040 119.040 118.816 0.224 RESID 245 (Q): C 172.144 172.144 175.180 -3.036 RESID 245 (Q): CA 51.589 51.589 54.586 -2.997 RESID 245 (Q): CB 27.300 27.300 30.247 -2.947 RESID 245 (Q): H 7.760 7.760 7.540 0.220 RESID 246 (A): N 124.145 124.145 123.064 1.081 RESID 246 (A): C 173.618 173.618 177.608 -3.990 RESID 246 (A): CA 49.243 49.243 52.430 -3.187 RESID 246 (A): CB 16.319 16.319 19.452 -3.133 RESID 246 (A): H 7.396 7.396 7.224 0.172 RESID 247 (E): N 124.137 124.137 123.387 0.750 RESID 247 (E): C 172.922 172.922 175.583 -2.661 RESID 247 (E): CA 51.813 51.813 53.415 -1.602 RESID 247 (E): CB 25.936 25.936 29.168 -3.232 RESID 247 (E): H 9.570 9.570 8.493 1.077 RESID 248 (P): C 175.691 175.691 177.575 -1.884 RESID 248 (P): CA 63.398 63.398 66.138 -2.740 RESID 248 (P): CB 28.855 28.855 31.731 -2.876 RESID 249 (A): N 118.344 118.344 119.749 -1.405 RESID 249 (A): C 178.040 178.040 179.176 -1.136 RESID 249 (A): CA 52.281 52.281 55.107 -2.826 RESID 249 (A): CB 15.317 15.317 17.733 -2.416 RESID 249 (A): H 8.887 8.887 8.578 0.309 RESID 250 (D): N 118.303 118.303 119.274 -0.971 RESID 250 (D): C 174.875 174.875 178.752 -3.877 RESID 250 (D): CA 53.880 53.880 57.194 -3.314 RESID 250 (D): CB 38.062 38.062 40.193 -2.131 RESID 250 (D): H 7.302 7.302 8.397 -1.095 RESID 251 (L): N 119.787 119.787 120.295 -0.508 RESID 251 (L): C 176.701 176.701 179.059 -2.358 RESID 251 (L): CA 54.573 54.573 58.251 -3.678 RESID 251 (L): CB 37.799 37.799 41.840 -4.041 RESID 251 (L): H 7.909 7.909 8.471 -0.562 RESID 252 (E): N 120.267 120.267 120.044 0.223 RESID 252 (E): C 175.517 175.517 179.320 -3.803 RESID 252 (E): CA 56.046 56.046 59.714 -3.668 RESID 252 (E): CB 25.980 25.980 29.546 -3.566 RESID 252 (E): H 8.501 8.501 8.226 0.275 RESID 253 (L): N 121.018 121.018 120.594 0.424 RESID 253 (L): C 175.463 175.463 179.389 -3.926 RESID 253 (L): CA 54.798 54.798 57.958 -3.160 RESID 253 (L): CB 37.980 37.980 41.862 -3.882 RESID 253 (L): H 7.546 7.546 8.286 -0.740 RESID 254 (L): N 119.271 119.271 119.018 0.253 RESID 254 (L): C 175.535 175.535 179.458 -3.923 RESID 254 (L): CA 55.245 55.245 58.077 -2.832 RESID 254 (L): CB 39.127 39.127 41.497 -2.370 RESID 254 (L): H 8.420 8.420 8.392 0.028 RESID 255 (Q): N 117.933 117.933 119.042 -1.109 RESID 255 (Q): C 176.052 176.052 178.298 -2.246 RESID 255 (Q): CA 55.779 55.779 58.900 -3.121 RESID 255 (Q): CB 25.056 25.056 28.279 -3.224 RESID 255 (Q): H 8.158 8.158 8.510 -0.352 RESID 256 (E): N 120.823 120.823 120.452 0.371 RESID 256 (E): C 177.433 177.433 179.334 -1.901 RESID 256 (E): CA 55.639 55.639 59.490 -3.851 RESID 256 (E): CB 26.331 26.331 29.541 -3.211 RESID 256 (E): H 8.216 8.216 8.221 -0.005 RESID 257 (L): N 123.818 123.818 119.980 3.838 RESID 257 (L): C 175.261 175.261 178.851 -3.590 RESID 257 (L): CA 55.548 55.548 57.955 -2.407 RESID 257 (L): CB 39.017 39.017 41.605 -2.588 RESID 257 (L): H 9.221 9.221 8.386 0.835 RESID 258 (N): N 119.504 119.504 117.362 2.142 RESID 258 (N): C 173.052 173.052 177.602 -4.550 RESID 258 (N): CA 55.145 55.145 56.360 -1.215 RESID 258 (N): CB 35.879 35.879 38.541 -2.663 RESID 258 (N): H 8.840 8.840 8.329 0.511 RESID 259 (R): N 117.032 117.032 119.648 -2.616 RESID 259 (R): C 176.967 176.967 178.733 -1.766 RESID 259 (R): CA 57.059 57.059 60.096 -3.037 RESID 259 (R): CB 27.532 27.532 30.200 -2.668 RESID 259 (R): H 8.217 8.217 8.426 -0.209 RESID 260 (T): N 116.860 116.860 117.384 -0.524 RESID 260 (T): C 174.260 174.260 176.583 -2.323 RESID 260 (T): CA 63.942 63.942 67.085 -3.143 RESID 260 (T): CB 66.428 66.428 68.426 -1.998 RESID 260 (T): H 8.516 8.516 8.330 0.186 RESID 261 (C): N 119.944 119.944 120.383 -0.439 RESID 261 (C): C 174.424 174.424 176.635 -2.211 RESID 261 (C): CA 61.954 61.954 63.188 -1.234 RESID 261 (C): CB 23.613 23.613 26.227 -2.614 RESID 261 (C): H 9.419 9.419 8.390 1.029 RESID 262 (R): N 122.987 122.987 121.401 1.586 RESID 262 (R): C 176.031 176.031 178.326 -2.295 RESID 262 (R): CA 56.406 56.406 59.562 -3.156 RESID 262 (R): CB 26.096 26.096 30.114 -4.018 RESID 262 (R): H 8.858 8.858 8.401 0.457 RESID 263 (A): N 124.452 124.452 121.629 2.823 RESID 263 (A): C 178.320 178.320 180.017 -1.697 RESID 263 (A): CA 52.209 52.209 54.934 -2.725 RESID 263 (A): CB 14.774 14.774 18.466 -3.692 RESID 263 (A): H 7.541 7.541 8.009 -0.468 RESID 264 (M): N 118.621 118.621 117.970 0.651 RESID 264 (M): C 174.346 174.346 178.941 -4.595 RESID 264 (M): CA 57.217 57.217 59.328 -2.111 RESID 264 (M): CB 29.131 29.131 32.614 -3.483 RESID 264 (M): H 9.019 9.019 8.167 0.852 RESID 265 (Q): N 119.286 119.286 119.150 0.136 RESID 265 (Q): C 173.685 173.685 178.602 -4.917 RESID 265 (Q): CA 56.680 56.680 59.307 -2.627 RESID 265 (Q): CB 25.289 25.289 28.413 -3.124 RESID 265 (Q): H 9.002 9.002 8.457 0.545 RESID 266 (Q): N 117.191 117.191 119.315 -2.124 RESID 266 (Q): C 175.243 175.243 178.599 -3.356 RESID 266 (Q): CA 56.238 56.238 59.052 -2.814 RESID 266 (Q): CB 24.736 24.736 28.448 -3.712 RESID 266 (Q): H 7.659 7.659 8.247 -0.588 RESID 267 (R): N 115.138 115.138 119.459 -4.321 RESID 267 (R): C 176.405 176.405 178.900 -2.495 RESID 267 (R): CA 55.376 55.376 58.882 -3.506 RESID 267 (R): CB 26.969 26.969 29.953 -2.985 RESID 267 (R): H 7.364 7.364 7.952 -0.588 RESID 268 (V): N 122.369 122.369 120.205 2.164 RESID 268 (V): C 173.947 173.947 177.829 -3.882 RESID 268 (V): CA 64.595 64.595 66.637 -2.042 RESID 268 (V): CB 28.647 28.647 31.622 -2.975 RESID 268 (V): H 8.437 8.437 8.059 0.378 RESID 269 (L): N 117.363 117.363 119.440 -2.077 RESID 269 (L): C 177.233 177.233 178.896 -1.663 RESID 269 (L): CA 54.760 54.760 57.605 -2.845 RESID 269 (L): CB 38.563 38.563 41.660 -3.097 RESID 269 (L): H 8.467 8.467 7.930 0.537 RESID 270 (E): N 116.861 116.861 118.136 -1.275 RESID 270 (E): C 175.279 175.279 177.951 -2.672 RESID 270 (E): CA 55.082 55.082 58.886 -3.804 RESID 270 (E): CB 27.296 27.296 30.070 -2.775 RESID 270 (E): H 7.785 7.785 7.884 -0.099 RESID 271 (L): N 121.119 121.119 118.571 2.548 RESID 271 (L): C 175.019 175.019 179.206 -4.187 RESID 271 (L): CA 53.793 53.793 57.242 -3.449 RESID 271 (L): CB 39.961 39.961 42.316 -2.355 RESID 271 (L): H 7.873 7.873 7.687 0.186 RESID 272 (I): N 116.835 116.835 120.472 -3.637 RESID 272 (I): C 171.912 171.912 175.470 -3.558 RESID 272 (I): CA 65.106 65.106 67.476 -2.370 RESID 272 (I): CB 33.960 33.960 35.640 -1.680 RESID 272 (I): H 7.517 7.517 8.031 -0.514 RESID 273 (P): C 174.358 174.358 176.808 -2.450 RESID 273 (P): CA 61.682 61.682 63.495 -1.813 RESID 273 (P): CB 28.405 28.405 30.763 -2.358 RESID 274 (Q): N 113.973 113.973 117.223 -3.250 RESID 274 (Q): C 172.799 172.799 176.144 -3.345 RESID 274 (Q): CA 52.980 52.980 55.613 -2.633 RESID 274 (Q): CB 27.888 27.888 29.295 -1.407 RESID 274 (Q): H 7.970 7.970 7.702 0.268 RESID 275 (I): N 117.568 117.568 122.185 -4.617 RESID 275 (I): C 171.154 171.154 175.141 -3.987 RESID 275 (I): CB 35.427 35.427 37.477 -2.050 RESID 275 (I): H 7.324 7.324 7.229 0.095 RESID 279 (Q): C 175.243 175.243 174.957 0.286 RESID 279 (Q): CB 24.649 24.649 30.270 -5.620 RESID 280 (L): N 119.791 119.791 122.304 -2.513 RESID 280 (L): CA 53.856 53.856 55.536 -1.680 RESID 280 (L): CB 38.819 38.819 42.852 -4.033 RESID 280 (L): H 8.403 8.403 8.638 -0.235 RESID 281 (T): C 172.098 172.098 176.496 -4.398 RESID 281 (T): CA 65.090 65.090 66.842 -1.752 RESID 282 (E): N 119.449 119.449 120.614 -1.165 RESID 282 (E): C 175.603 175.603 178.785 -3.182 RESID 282 (E): CA 56.717 56.717 60.237 -3.520 RESID 282 (E): CB 25.944 25.944 29.329 -3.385 RESID 282 (E): H 7.694 7.694 8.765 -1.071 RESID 283 (E): N 118.293 118.293 119.013 -0.720 RESID 283 (E): C 176.332 176.332 179.307 -2.975 RESID 283 (E): CA 56.514 56.514 59.064 -2.550 RESID 283 (E): CB 26.038 26.038 29.379 -3.341 RESID 283 (E): H 7.737 7.737 7.835 -0.098 RESID 284 (L): N 120.001 120.001 120.391 -0.390 RESID 284 (L): C 175.288 175.288 179.162 -3.874 RESID 284 (L): CA 55.205 55.205 57.910 -2.705 RESID 284 (L): CB 38.787 38.787 41.729 -2.942 RESID 284 (L): H 8.517 8.517 8.147 0.370 RESID 285 (L): N 119.212 119.212 119.656 -0.444 RESID 285 (L): C 177.226 177.226 179.225 -1.999 RESID 285 (L): CA 55.113 55.113 57.932 -2.820 RESID 285 (L): CB 38.109 38.109 41.546 -3.437 RESID 285 (L): H 8.235 8.235 8.366 -0.131 RESID 286 (I): N 121.614 121.614 120.193 1.421 RESID 286 (I): C 175.258 175.258 178.422 -3.164 RESID 286 (I): CA 61.672 61.672 65.655 -3.983 RESID 286 (I): CB 35.367 35.367 37.784 -2.417 RESID 286 (I): H 7.897 7.897 7.940 -0.043 RESID 287 (V): N 120.630 120.630 120.260 0.370 RESID 287 (V): C 175.059 175.059 177.995 -2.936 RESID 287 (V): CA 63.791 63.791 67.243 -3.452 RESID 287 (V): CB 28.050 28.050 31.431 -3.381 RESID 287 (V): H 8.074 8.074 8.171 -0.097 RESID 288 (N): N 118.024 118.024 117.899 0.125 RESID 288 (N): C 173.553 173.553 177.711 -4.158 RESID 288 (N): CA 54.660 54.660 55.895 -1.235 RESID 288 (N): CB 35.868 35.868 37.580 -1.712 RESID 288 (N): H 8.593 8.593 8.076 0.517 RESID 289 (D): N 119.461 119.461 120.284 -0.823 RESID 289 (D): C 175.722 175.722 178.320 -2.598 RESID 289 (D): CA 54.534 54.534 57.167 -2.633 RESID 289 (D): CB 37.273 37.273 40.187 -2.914 RESID 289 (D): H 8.089 8.089 8.412 -0.323 RESID 290 (N): N 120.079 120.079 118.897 1.182 RESID 290 (N): C 175.732 175.732 177.831 -2.099 RESID 290 (N): CA 52.586 52.586 55.707 -3.121 RESID 290 (N): CB 34.256 34.256 38.280 -4.024 RESID 290 (N): H 8.527 8.527 8.109 0.418 RESID 291 (L): N 123.651 123.651 121.823 1.828 RESID 291 (L): C 172.549 172.549 177.747 -5.198 RESID 291 (L): CA 54.337 54.337 57.946 -3.609 RESID 291 (L): CB 37.917 37.917 41.517 -3.600 RESID 291 (L): H 8.727 8.727 8.282 0.445 RESID 292 (N): N 115.787 115.787 118.051 -2.264 RESID 292 (N): C 175.649 175.649 177.864 -2.215 RESID 292 (N): CA 53.454 53.454 56.032 -2.578 RESID 292 (N): CB 34.488 34.488 37.571 -3.083 RESID 292 (N): H 8.188 8.188 8.342 -0.154 RESID 293 (N): N 117.369 117.369 119.811 -2.442 RESID 293 (N): C 174.770 174.770 177.793 -3.023 RESID 293 (N): CA 53.773 53.773 56.107 -2.334 RESID 293 (N): CB 35.711 35.711 38.151 -2.440 RESID 293 (N): H 8.170 8.170 8.235 -0.065 RESID 294 (V): N 119.429 119.429 120.852 -1.423 RESID 294 (V): C 175.183 175.183 178.079 -2.896 RESID 294 (V): CA 62.763 62.763 66.906 -4.143 RESID 294 (V): CB 28.450 28.450 31.656 -3.206 RESID 294 (V): H 7.971 7.971 8.087 -0.116 RESID 295 (F): N 122.716 122.716 118.438 4.278 RESID 295 (F): C 176.583 176.583 178.382 -1.799 RESID 295 (F): CA 55.778 55.778 60.017 -4.239 RESID 295 (F): CB 33.736 33.736 37.426 -3.690 RESID 295 (F): H 8.283 8.283 7.920 0.363 RESID 296 (L): N 122.248 122.248 120.492 1.756 RESID 296 (L): C 177.263 177.263 179.522 -2.259 RESID 296 (L): CA 55.294 55.294 58.053 -2.759 RESID 296 (L): CB 38.616 38.616 41.666 -3.050 RESID 296 (L): H 7.967 7.967 8.705 -0.738 RESID 297 (R): N 118.949 118.949 117.444 1.505 RESID 297 (R): C 176.485 176.485 178.929 -2.444 RESID 297 (R): CA 56.596 56.596 58.685 -2.089 RESID 297 (R): CB 27.926 27.926 29.394 -1.468 RESID 297 (R): H 7.904 7.904 8.406 -0.502 RESID 298 (H): N 123.600 123.600 119.949 3.651 RESID 298 (H): C 173.310 173.310 177.378 -4.068 RESID 298 (H): CA 56.693 56.693 59.970 -3.277 RESID 298 (H): CB 27.855 27.855 30.047 -2.192 RESID 298 (H): H 9.171 9.171 8.657 0.514 RESID 299 (E): N 120.562 120.562 119.602 0.960 RESID 299 (E): C 176.248 176.248 179.082 -2.834 RESID 299 (E): CA 56.660 56.660 59.795 -3.135 RESID 299 (E): CB 25.956 25.956 29.592 -3.636 RESID 299 (E): H 8.438 8.438 8.569 -0.131 RESID 300 (R): N 118.855 118.855 118.803 0.052 RESID 300 (R): C 174.233 174.233 178.632 -4.399 RESID 300 (R): CA 56.507 56.507 59.624 -3.117 RESID 300 (R): CB 26.951 26.951 30.290 -3.339 RESID 300 (R): H 7.625 7.625 8.067 -0.442 RESID 301 (F): N 121.788 121.788 121.533 0.255 RESID 301 (F): C 174.033 174.033 177.471 -3.438 RESID 301 (F): CA 58.511 58.511 61.617 -3.106 RESID 301 (F): CB 37.233 37.233 38.919 -1.686 RESID 301 (F): H 8.105 8.105 8.790 -0.685 RESID 302 (E): N 118.112 118.112 118.320 -0.208 RESID 302 (E): C 176.598 176.598 179.252 -2.654 RESID 302 (E): CA 55.181 55.181 59.565 -4.384 RESID 302 (E): CB 27.261 27.261 28.849 -1.587 RESID 302 (E): H 8.614 8.614 8.323 0.291 RESID 303 (R): N 121.081 121.081 119.726 1.355 RESID 303 (R): C 175.930 175.930 178.774 -2.844 RESID 303 (R): CA 56.460 56.460 59.401 -2.941 RESID 303 (R): CB 26.617 26.617 30.011 -3.394 RESID 303 (R): H 8.012 8.012 8.082 -0.070 RESID 304 (F): N 118.594 118.594 117.398 1.196 RESID 304 (F): C 175.389 175.389 178.042 -2.653 RESID 304 (F): CA 56.578 56.578 60.739 -4.161 RESID 304 (F): CB 35.585 35.585 38.852 -3.267 RESID 304 (F): H 8.012 8.012 8.206 -0.194 RESID 305 (R): N 119.679 119.679 118.765 0.914 RESID 305 (R): C 174.217 174.217 177.828 -3.611 RESID 305 (R): CA 56.212 56.212 58.714 -2.502 RESID 305 (R): CB 28.037 28.037 30.222 -2.185 RESID 305 (R): H 8.398 8.398 7.988 0.410 RESID 306 (T): N 106.943 106.943 107.999 -1.056 RESID 306 (T): C 172.481 172.481 175.553 -3.072 RESID 306 (T): CA 58.879 58.879 62.209 -3.330 RESID 306 (T): CB 66.999 66.999 69.550 -2.551 RESID 306 (T): H 7.861 7.861 7.889 -0.028 RESID 307 (G): N 110.589 110.589 110.424 0.165 RESID 307 (G): CA 42.848 42.848 45.701 -2.853 RESID 307 (G): H 7.812 7.812 7.713 0.099 RESID 308 (Q): N 120.087 120.087 117.190 2.897 RESID 308 (Q): CA 52.420 52.420 54.240 -1.820 RESID 308 (Q): CB 26.559 26.559 29.169 -2.610 RESID 308 (Q): H 8.107 8.107 8.481 -0.374 N HA C CA CB H RESID 217 (I): 1.401 ----- -3.724 -2.692 -2.725 0.079 RESID 218 (G): -1.092 ----- -1.775 -3.042 ----- -0.048 RESID 219 (K): 1.427 ----- -3.824 -2.824 -2.100 -0.319 RESID 220 (L): -2.055 ----- -2.642 -4.051 -2.702 -0.611 RESID 221 (R): -1.156 ----- -2.636 -2.339 -3.659 0.283 RESID 222 (S): 0.841 ----- -2.613 -3.164 -3.156 -0.202 RESID 223 (E): 2.752 ----- -2.859 -3.223 -4.817 -0.186 RESID 224 (L): 1.500 ----- -2.972 -3.596 -3.183 0.466 RESID 225 (E): -0.768 ----- -2.691 -3.201 -3.719 -0.346 RESID 226 (M): 0.786 ----- -2.574 -3.829 -2.600 -0.478 RESID 227 (V): 0.042 ----- -2.609 -4.466 -2.596 -0.511 RESID 228 (S): 0.261 ----- -2.770 -2.244 ----- 0.541 RESID 229 (G): 0.780 ----- -3.385 -2.730 ----- 0.153 RESID 230 (N): 1.676 ----- -3.831 -3.316 -2.836 -0.473 RESID 231 (V): -1.290 ----- -3.169 -3.098 -3.248 -0.322 RESID 232 (R): 0.155 ----- -3.292 -2.688 -3.579 0.252 RESID 233 (V): -0.653 ----- -3.732 -2.084 -3.389 -0.538 RESID 234 (M): 0.573 ----- -4.858 -1.881 -2.671 0.380 RESID 235 (S): -3.162 ----- -2.681 -3.033 -2.993 0.257 RESID 236 (E): -1.439 ----- -2.617 -2.159 -3.442 0.231 RESID 237 (M): -0.914 ----- -4.272 -1.985 -2.394 0.345 RESID 238 (L): -2.228 ----- -3.434 -2.800 -3.080 -0.166 RESID 239 (T): 3.291 ----- -3.654 -2.818 -2.285 0.222 RESID 240 (E): 1.454 ----- -1.574 -1.329 -2.487 0.394 RESID 241 (L): -4.497 ----- -2.982 -3.376 -2.485 0.307 RESID 242 (V): -3.238 ----- -1.684 -3.586 -2.849 0.363 RESID 243 (P): ----- ----- -4.196 -2.638 -2.642 ----- RESID 244 (T): -6.846 ----- -3.569 -5.109 -2.818 -1.398 RESID 245 (Q): 0.224 ----- -3.036 -2.997 -2.947 0.220 RESID 246 (A): 1.081 ----- -3.990 -3.187 -3.133 0.172 RESID 247 (E): 0.750 ----- -2.661 -1.602 -3.232 1.077 RESID 248 (P): ----- ----- -1.884 -2.740 -2.876 ----- RESID 249 (A): -1.405 ----- -1.136 -2.826 -2.416 0.309 RESID 250 (D): -0.971 ----- -3.877 -3.314 -2.131 -1.095 RESID 251 (L): -0.508 ----- -2.358 -3.678 -4.041 -0.562 RESID 252 (E): 0.223 ----- -3.803 -3.668 -3.566 0.275 RESID 253 (L): 0.424 ----- -3.926 -3.160 -3.882 -0.740 RESID 254 (L): 0.253 ----- -3.923 -2.832 -2.370 0.028 RESID 255 (Q): -1.109 ----- -2.246 -3.121 -3.224 -0.352 RESID 256 (E): 0.371 ----- -1.901 -3.851 -3.211 -0.005 RESID 257 (L): 3.838 ----- -3.590 -2.407 -2.588 0.835 RESID 258 (N): 2.142 ----- -4.550 -1.215 -2.663 0.511 RESID 259 (R): -2.616 ----- -1.766 -3.037 -2.668 -0.209 RESID 260 (T): -0.524 ----- -2.323 -3.143 -1.998 0.186 RESID 261 (C): -0.439 ----- -2.211 -1.234 -2.614 1.029 RESID 262 (R): 1.586 ----- -2.295 -3.156 -4.018 0.457 RESID 263 (A): 2.823 ----- -1.697 -2.725 -3.692 -0.468 RESID 264 (M): 0.651 ----- -4.595 -2.111 -3.483 0.852 RESID 265 (Q): 0.136 ----- -4.917 -2.627 -3.124 0.545 RESID 266 (Q): -2.124 ----- -3.356 -2.814 -3.712 -0.588 RESID 267 (R): -4.321 ----- -2.495 -3.506 -2.985 -0.588 RESID 268 (V): 2.164 ----- -3.882 -2.042 -2.975 0.378 RESID 269 (L): -2.077 ----- -1.663 -2.845 -3.097 0.537 RESID 270 (E): -1.275 ----- -2.672 -3.804 -2.775 -0.099 RESID 271 (L): 2.548 ----- -4.187 -3.449 -2.355 0.186 RESID 272 (I): -3.637 ----- -3.558 -2.370 -1.680 -0.514 RESID 273 (P): ----- ----- -2.450 -1.813 -2.358 ----- RESID 274 (Q): -3.250 ----- -3.345 -2.633 -1.407 0.268 RESID 275 (I): -4.617 ----- -3.987 ----- -2.050 0.095 RESID 279 (Q): ----- ----- 0.286 ----- -5.620 ----- RESID 280 (L): -2.513 ----- ----- -1.680 -4.033 -0.235 RESID 281 (T): ----- ----- -4.398 -1.752 ----- ----- RESID 282 (E): -1.165 ----- -3.182 -3.520 -3.385 -1.071 RESID 283 (E): -0.720 ----- -2.975 -2.550 -3.341 -0.098 RESID 284 (L): -0.390 ----- -3.874 -2.705 -2.942 0.370 RESID 285 (L): -0.444 ----- -1.999 -2.820 -3.437 -0.131 RESID 286 (I): 1.421 ----- -3.164 -3.983 -2.417 -0.043 RESID 287 (V): 0.370 ----- -2.936 -3.452 -3.381 -0.097 RESID 288 (N): 0.125 ----- -4.158 -1.235 -1.712 0.517 RESID 289 (D): -0.823 ----- -2.598 -2.633 -2.914 -0.323 RESID 290 (N): 1.182 ----- -2.099 -3.121 -4.024 0.418 RESID 291 (L): 1.828 ----- -5.198 -3.609 -3.600 0.445 RESID 292 (N): -2.264 ----- -2.215 -2.578 -3.083 -0.154 RESID 293 (N): -2.442 ----- -3.023 -2.334 -2.440 -0.065 RESID 294 (V): -1.423 ----- -2.896 -4.143 -3.206 -0.116 RESID 295 (F): 4.278 ----- -1.799 -4.239 -3.690 0.363 RESID 296 (L): 1.756 ----- -2.259 -2.759 -3.050 -0.738 RESID 297 (R): 1.505 ----- -2.444 -2.089 -1.468 -0.502 RESID 298 (H): 3.651 ----- -4.068 -3.277 -2.192 0.514 RESID 299 (E): 0.960 ----- -2.834 -3.135 -3.636 -0.131 RESID 300 (R): 0.052 ----- -4.399 -3.117 -3.339 -0.442 RESID 301 (F): 0.255 ----- -3.438 -3.106 -1.686 -0.685 RESID 302 (E): -0.208 ----- -2.654 -4.384 -1.587 0.291 RESID 303 (R): 1.355 ----- -2.844 -2.941 -3.394 -0.070 RESID 304 (F): 1.196 ----- -2.653 -4.161 -3.267 -0.194 RESID 305 (R): 0.914 ----- -3.611 -2.502 -2.185 0.410 RESID 306 (T): -1.056 ----- -3.072 -3.330 -2.551 -0.028 RESID 307 (G): 0.165 ----- ----- -2.853 ----- 0.099 RESID 308 (Q): 2.897 ----- ----- -1.820 -2.610 -0.374 DATA CS_STAT_INFO N RMS: 2.024 ppm Count: 85 Average Difference: 0.147 +/- 2.030 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.171 ppm Count: 87 Average Difference: 3.028 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 3.012 ppm Count: 88 Average Difference: 2.914 +/- 0.765 ppm DATA CS_STAT_INFO CB RMS: 3.024 ppm Count: 85 Average Difference: 2.935 +/- 0.731 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 85 Average Difference: 0.020 +/- 0.480 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.406 -0.274 RESID 216 (Q): C 175.884 175.884 178.080 -2.196 RESID 216 (Q): CA 55.654 55.654 58.814 -3.160 RESID 216 (Q): CB 26.543 26.543 28.235 -1.692 RESID 216 (Q): H 7.722 7.722 8.780 -1.058 RESID 217 (I): N 120.618 120.618 119.517 1.101 RESID 217 (I): C 174.288 174.288 177.598 -3.310 RESID 217 (I): CA 62.109 62.109 63.795 -1.686 RESID 217 (I): CB 34.606 34.606 37.453 -2.847 RESID 217 (I): H 8.234 8.234 8.308 -0.074 RESID 218 (G): N 106.818 106.818 108.356 -1.538 RESID 218 (G): C 174.294 174.294 175.897 -1.603 RESID 218 (G): CA 44.102 44.102 46.948 -2.846 RESID 218 (G): H 8.290 8.290 8.228 0.062 RESID 219 (K): N 124.168 124.168 122.948 1.220 RESID 219 (K): C 175.103 175.103 178.626 -3.523 RESID 219 (K): CA 56.597 56.597 59.319 -2.722 RESID 219 (K): CB 30.212 30.212 32.306 -2.094 RESID 219 (K): H 7.673 7.673 8.071 -0.398 RESID 220 (L): N 118.471 118.471 121.694 -3.223 RESID 220 (L): C 176.105 176.105 178.541 -2.436 RESID 220 (L): CA 54.509 54.509 58.182 -3.673 RESID 220 (L): CB 38.992 38.992 41.931 -2.939 RESID 220 (L): H 7.737 7.737 8.421 -0.684 RESID 221 (R): N 117.401 117.401 118.155 -0.754 RESID 221 (R): C 176.196 176.196 178.780 -2.584 RESID 221 (R): CA 57.792 57.792 59.968 -2.176 RESID 221 (R): CB 26.422 26.422 30.174 -3.752 RESID 221 (R): H 8.749 8.749 8.043 0.706 RESID 222 (S): N 116.621 116.621 116.197 0.424 RESID 222 (S): C 174.082 174.082 176.754 -2.672 RESID 222 (S): CA 58.582 58.582 61.805 -3.223 RESID 222 (S): CB 59.867 59.867 63.091 -3.224 RESID 222 (S): H 8.074 8.074 8.375 -0.301 RESID 223 (E): N 124.129 124.129 121.927 2.202 RESID 223 (E): C 176.329 176.329 178.976 -2.647 RESID 223 (E): CA 56.112 56.112 59.322 -3.211 RESID 223 (E): CB 24.713 24.713 29.738 -5.025 RESID 223 (E): H 7.933 7.933 8.108 -0.175 RESID 224 (L): N 121.246 121.246 121.547 -0.301 RESID 224 (L): C 176.161 176.161 178.419 -2.258 RESID 224 (L): CA 54.763 54.763 58.554 -3.791 RESID 224 (L): CB 38.424 38.424 41.861 -3.437 RESID 224 (L): H 8.896 8.896 8.516 0.380 RESID 225 (E): N 119.105 119.105 119.226 -0.121 RESID 225 (E): C 176.838 176.838 179.220 -2.382 RESID 225 (E): CA 56.181 56.181 59.610 -3.429 RESID 225 (E): CB 25.904 25.904 29.448 -3.544 RESID 225 (E): H 7.945 7.945 8.363 -0.418 RESID 226 (M): N 119.662 119.662 119.104 0.558 RESID 226 (M): C 176.072 176.072 178.588 -2.516 RESID 226 (M): CA 55.788 55.788 59.580 -3.792 RESID 226 (M): CB 30.023 30.023 32.579 -2.556 RESID 226 (M): H 7.536 7.536 7.735 -0.199 RESID 227 (V): N 119.981 119.981 120.349 -0.368 RESID 227 (V): C 175.285 175.285 177.973 -2.688 RESID 227 (V): CA 62.618 62.618 66.994 -4.376 RESID 227 (V): CB 28.816 28.816 31.393 -2.577 RESID 227 (V): H 7.900 7.900 8.389 -0.489 RESID 228 (S): N 115.349 115.349 115.084 0.265 RESID 228 (S): C 174.318 174.318 176.882 -2.564 RESID 228 (S): CA 59.142 59.142 61.894 -2.752 RESID 228 (S): H 8.856 8.856 8.119 0.737 RESID 229 (G): N 111.327 111.327 109.445 1.882 RESID 229 (G): C 172.592 172.592 176.001 -3.409 RESID 229 (G): CA 44.426 44.426 47.401 -2.975 RESID 229 (G): H 8.597 8.597 8.584 0.013 RESID 230 (N): N 122.800 122.800 120.977 1.823 RESID 230 (N): C 174.260 174.260 177.947 -3.687 RESID 230 (N): CA 52.423 52.423 55.611 -3.188 RESID 230 (N): CB 35.372 35.372 38.075 -2.703 RESID 230 (N): H 7.687 7.687 8.064 -0.377 RESID 231 (V): N 119.849 119.849 121.386 -1.537 RESID 231 (V): C 174.278 174.278 177.461 -3.183 RESID 231 (V): CA 63.781 63.781 66.983 -3.201 RESID 231 (V): CB 28.381 28.381 31.557 -3.176 RESID 231 (V): H 8.249 8.249 8.427 -0.178 RESID 232 (R): N 120.982 120.982 120.364 0.618 RESID 232 (R): C 175.510 175.510 178.492 -2.982 RESID 232 (R): CA 56.964 56.964 59.922 -2.958 RESID 232 (R): CB 26.517 26.517 30.073 -3.556 RESID 232 (R): H 8.298 8.298 8.122 0.176 RESID 233 (V): N 118.982 118.982 119.724 -0.742 RESID 233 (V): C 174.662 174.662 178.410 -3.748 RESID 233 (V): CA 64.349 64.349 66.391 -2.042 RESID 233 (V): CB 28.358 28.358 31.716 -3.358 RESID 233 (V): H 7.689 7.689 8.172 -0.483 RESID 234 (M): N 118.900 118.900 118.664 0.236 RESID 234 (M): C 174.108 174.108 179.060 -4.952 RESID 234 (M): CA 57.603 57.603 59.375 -1.772 RESID 234 (M): CB 30.073 30.073 32.163 -2.090 RESID 234 (M): H 8.504 8.504 8.176 0.328 RESID 235 (S): N 111.867 111.867 116.570 -4.703 RESID 235 (S): C 174.226 174.226 177.003 -2.777 RESID 235 (S): CA 58.325 58.325 61.961 -3.636 RESID 235 (S): CB 60.022 60.022 62.998 -2.977 RESID 235 (S): H 8.875 8.875 8.540 0.335 RESID 236 (E): N 120.993 120.993 122.023 -1.030 RESID 236 (E): C 176.365 176.365 179.122 -2.757 RESID 236 (E): CA 56.471 56.471 59.396 -2.925 RESID 236 (E): CB 26.050 26.050 29.576 -3.526 RESID 236 (E): H 8.325 8.325 8.295 0.030 RESID 237 (M): N 118.424 118.424 119.315 -0.891 RESID 237 (M): C 173.979 173.979 178.765 -4.786 RESID 237 (M): CA 57.773 57.773 59.845 -2.072 RESID 237 (M): CB 30.488 30.488 32.816 -2.328 RESID 237 (M): H 8.497 8.497 8.376 0.121 RESID 238 (L): N 115.493 115.493 118.427 -2.934 RESID 238 (L): C 175.229 175.229 178.522 -3.293 RESID 238 (L): CA 53.967 53.967 57.459 -3.492 RESID 238 (L): CB 38.498 38.498 41.758 -3.260 RESID 238 (L): H 8.065 8.065 8.283 -0.218 RESID 239 (T): N 115.280 115.280 112.262 3.018 RESID 239 (T): C 172.074 172.074 176.072 -3.998 RESID 239 (T): CA 62.017 62.017 65.563 -3.546 RESID 239 (T): CB 66.183 66.183 69.077 -2.894 RESID 239 (T): H 7.786 7.786 7.914 -0.128 RESID 240 (E): N 119.535 119.535 119.396 0.139 RESID 240 (E): C 174.572 174.572 177.014 -2.442 RESID 240 (E): CA 54.950 54.950 57.736 -2.786 RESID 240 (E): CB 28.573 28.573 30.240 -1.667 RESID 240 (E): H 7.950 7.950 7.936 0.014 RESID 241 (L): N 118.830 118.830 121.988 -3.158 RESID 241 (L): C 173.195 173.195 176.243 -3.048 RESID 241 (L): CA 51.771 51.771 54.810 -3.039 RESID 241 (L): CB 39.853 39.853 42.633 -2.780 RESID 241 (L): H 8.200 8.200 7.753 0.447 RESID 242 (V): N 125.438 125.438 127.633 -2.195 RESID 242 (V): C 174.010 174.010 175.742 -1.732 RESID 242 (V): CA 56.878 56.878 60.970 -4.092 RESID 242 (V): CB 29.360 29.360 32.039 -2.679 RESID 242 (V): H 8.681 8.681 8.348 0.333 RESID 243 (P): C 174.062 174.062 178.313 -4.251 RESID 243 (P): CA 63.189 63.189 65.915 -2.726 RESID 243 (P): CB 28.862 28.862 31.485 -2.623 RESID 244 (T): N 100.600 100.600 107.452 -6.852 RESID 244 (T): C 171.681 171.681 175.241 -3.560 RESID 244 (T): CA 59.255 59.255 64.448 -5.193 RESID 244 (T): CB 65.590 65.590 68.301 -2.711 RESID 244 (T): H 6.989 6.989 8.388 -1.399 RESID 245 (Q): N 119.040 119.040 118.997 0.043 RESID 245 (Q): C 172.144 172.144 175.159 -3.015 RESID 245 (Q): CA 51.589 51.589 54.451 -2.862 RESID 245 (Q): CB 27.300 27.300 29.900 -2.600 RESID 245 (Q): H 7.760 7.760 7.498 0.262 RESID 246 (A): N 124.145 124.145 123.465 0.680 RESID 246 (A): C 173.618 173.618 177.628 -4.010 RESID 246 (A): CA 49.243 49.243 52.827 -3.584 RESID 246 (A): CB 16.319 16.319 19.319 -3.000 RESID 246 (A): H 7.396 7.396 7.263 0.133 RESID 247 (E): N 124.137 124.137 124.183 -0.046 RESID 247 (E): C 172.922 172.922 175.561 -2.639 RESID 247 (E): CA 51.813 51.813 53.312 -1.499 RESID 247 (E): CB 25.936 25.936 29.313 -3.377 RESID 247 (E): H 9.570 9.570 8.428 1.142 RESID 248 (P): C 175.691 175.691 177.557 -1.866 RESID 248 (P): CA 63.398 63.398 66.111 -2.713 RESID 248 (P): CB 28.855 28.855 31.757 -2.902 RESID 249 (A): N 118.344 118.344 119.890 -1.546 RESID 249 (A): C 178.040 178.040 179.178 -1.138 RESID 249 (A): CA 52.281 52.281 55.131 -2.850 RESID 249 (A): CB 15.317 15.317 17.722 -2.405 RESID 249 (A): H 8.887 8.887 8.598 0.289 RESID 250 (D): N 118.303 118.303 119.238 -0.935 RESID 250 (D): C 174.875 174.875 178.767 -3.892 RESID 250 (D): CA 53.880 53.880 57.148 -3.268 RESID 250 (D): CB 38.062 38.062 40.199 -2.137 RESID 250 (D): H 7.302 7.302 8.399 -1.097 RESID 251 (L): N 119.787 119.787 120.341 -0.554 RESID 251 (L): C 176.701 176.701 179.092 -2.391 RESID 251 (L): CA 54.573 54.573 58.297 -3.724 RESID 251 (L): CB 37.799 37.799 41.845 -4.046 RESID 251 (L): H 7.909 7.909 8.461 -0.552 RESID 252 (E): N 120.267 120.267 119.911 0.356 RESID 252 (E): C 175.517 175.517 179.557 -4.040 RESID 252 (E): CA 56.046 56.046 59.422 -3.376 RESID 252 (E): CB 25.980 25.980 29.631 -3.651 RESID 252 (E): H 8.501 8.501 8.261 0.240 RESID 253 (L): N 121.018 121.018 120.558 0.460 RESID 253 (L): C 175.463 175.463 179.393 -3.930 RESID 253 (L): CA 54.798 54.798 57.859 -3.061 RESID 253 (L): CB 37.980 37.980 41.854 -3.874 RESID 253 (L): H 7.546 7.546 8.230 -0.684 RESID 254 (L): N 119.271 119.271 119.446 -0.175 RESID 254 (L): C 175.535 175.535 179.601 -4.066 RESID 254 (L): CA 55.245 55.245 58.242 -2.997 RESID 254 (L): CB 39.127 39.127 41.616 -2.489 RESID 254 (L): H 8.420 8.420 8.378 0.042 RESID 255 (Q): N 117.933 117.933 118.314 -0.381 RESID 255 (Q): C 176.052 176.052 178.736 -2.684 RESID 255 (Q): CA 55.779 55.779 59.607 -3.828 RESID 255 (Q): CB 25.056 25.056 28.650 -3.594 RESID 255 (Q): H 8.158 8.158 8.332 -0.174 RESID 256 (E): N 120.823 120.823 120.816 0.007 RESID 256 (E): C 177.433 177.433 179.260 -1.827 RESID 256 (E): CA 55.639 55.639 59.499 -3.860 RESID 256 (E): CB 26.331 26.331 29.546 -3.215 RESID 256 (E): H 8.216 8.216 8.271 -0.055 RESID 257 (L): N 123.818 123.818 119.945 3.873 RESID 257 (L): C 175.261 175.261 178.624 -3.363 RESID 257 (L): CA 55.548 55.548 57.946 -2.398 RESID 257 (L): CB 39.017 39.017 41.427 -2.410 RESID 257 (L): H 9.221 9.221 8.449 0.772 RESID 258 (N): N 119.504 119.504 117.997 1.507 RESID 258 (N): C 173.052 173.052 177.708 -4.656 RESID 258 (N): CA 55.145 55.145 56.709 -1.565 RESID 258 (N): CB 35.879 35.879 38.932 -3.053 RESID 258 (N): H 8.840 8.840 8.372 0.468 RESID 259 (R): N 117.032 117.032 119.709 -2.677 RESID 259 (R): C 176.967 176.967 178.787 -1.820 RESID 259 (R): CA 57.059 57.059 60.010 -2.951 RESID 259 (R): CB 27.532 27.532 30.210 -2.678 RESID 259 (R): H 8.217 8.217 8.403 -0.186 RESID 260 (T): N 116.860 116.860 117.359 -0.499 RESID 260 (T): C 174.260 174.260 176.534 -2.274 RESID 260 (T): CA 63.942 63.942 67.108 -3.166 RESID 260 (T): CB 66.428 66.428 68.379 -1.951 RESID 260 (T): H 8.516 8.516 8.259 0.257 RESID 261 (C): N 119.944 119.944 120.163 -0.219 RESID 261 (C): C 174.424 174.424 176.617 -2.193 RESID 261 (C): CA 61.954 61.954 63.044 -1.090 RESID 261 (C): CB 23.613 23.613 26.011 -2.398 RESID 261 (C): H 9.419 9.419 8.344 1.075 RESID 262 (R): N 122.987 122.987 121.096 1.891 RESID 262 (R): C 176.031 176.031 178.027 -1.996 RESID 262 (R): CA 56.406 56.406 58.914 -2.508 RESID 262 (R): CB 26.096 26.096 29.500 -3.404 RESID 262 (R): H 8.858 8.858 8.545 0.313 RESID 263 (A): N 124.452 124.452 122.241 2.211 RESID 263 (A): C 178.320 178.320 180.020 -1.700 RESID 263 (A): CA 52.209 52.209 55.044 -2.835 RESID 263 (A): CB 14.774 14.774 18.389 -3.615 RESID 263 (A): H 7.541 7.541 8.172 -0.631 RESID 264 (M): N 118.621 118.621 117.482 1.139 RESID 264 (M): C 174.346 174.346 178.398 -4.052 RESID 264 (M): CA 57.217 57.217 59.224 -2.007 RESID 264 (M): CB 29.131 29.131 32.544 -3.413 RESID 264 (M): H 9.019 9.019 8.238 0.781 RESID 265 (Q): N 119.286 119.286 120.058 -0.772 RESID 265 (Q): C 173.685 173.685 178.340 -4.655 RESID 265 (Q): CA 56.680 56.680 59.666 -2.986 RESID 265 (Q): CB 25.289 25.289 28.686 -3.397 RESID 265 (Q): H 9.002 9.002 8.527 0.475 RESID 266 (Q): N 117.191 117.191 118.708 -1.517 RESID 266 (Q): C 175.243 175.243 178.742 -3.499 RESID 266 (Q): CA 56.238 56.238 59.085 -2.847 RESID 266 (Q): CB 24.736 24.736 28.517 -3.780 RESID 266 (Q): H 7.659 7.659 8.271 -0.612 RESID 267 (R): N 115.138 115.138 119.751 -4.613 RESID 267 (R): C 176.405 176.405 179.100 -2.695 RESID 267 (R): CA 55.376 55.376 59.231 -3.855 RESID 267 (R): CB 26.969 26.969 30.302 -3.333 RESID 267 (R): H 7.364 7.364 7.659 -0.295 RESID 268 (V): N 122.369 122.369 120.207 2.162 RESID 268 (V): C 173.947 173.947 178.709 -4.762 RESID 268 (V): CA 64.595 64.595 66.497 -1.902 RESID 268 (V): CB 28.647 28.647 31.890 -3.243 RESID 268 (V): H 8.437 8.437 8.324 0.113 RESID 269 (L): N 117.363 117.363 120.102 -2.739 RESID 269 (L): C 177.233 177.233 179.480 -2.247 RESID 269 (L): CA 54.760 54.760 57.838 -3.078 RESID 269 (L): CB 38.563 38.563 41.547 -2.984 RESID 269 (L): H 8.467 8.467 8.266 0.201 RESID 270 (E): N 116.861 116.861 118.814 -1.953 RESID 270 (E): C 175.279 175.279 177.740 -2.461 RESID 270 (E): CA 55.082 55.082 58.826 -3.744 RESID 270 (E): CB 27.296 27.296 29.689 -2.393 RESID 270 (E): H 7.785 7.785 8.025 -0.240 RESID 271 (L): N 121.119 121.119 117.741 3.378 RESID 271 (L): C 175.019 175.019 177.337 -2.318 RESID 271 (L): CA 53.793 53.793 55.006 -1.213 RESID 271 (L): CB 39.961 39.961 42.568 -2.607 RESID 271 (L): H 7.873 7.873 7.594 0.279 RESID 272 (I): N 116.835 116.835 119.823 -2.988 RESID 272 (I): C 171.912 171.912 176.436 -4.524 RESID 272 (I): CA 65.106 65.106 66.576 -1.470 RESID 272 (I): CB 33.960 33.960 36.573 -2.613 RESID 272 (I): H 7.517 7.517 7.185 0.332 RESID 273 (P): C 174.358 174.358 176.789 -2.431 RESID 273 (P): CA 61.682 61.682 63.887 -2.205 RESID 273 (P): CB 28.405 28.405 31.426 -3.021 RESID 274 (Q): N 113.973 113.973 116.827 -2.854 RESID 274 (Q): C 172.799 172.799 175.741 -2.942 RESID 274 (Q): CA 52.980 52.980 55.190 -2.210 RESID 274 (Q): CB 27.888 27.888 28.446 -0.558 RESID 274 (Q): H 7.970 7.970 8.221 -0.251 RESID 275 (I): N 117.568 117.568 121.788 -4.220 RESID 275 (I): C 171.154 171.154 175.953 -4.799 RESID 275 (I): CB 35.427 35.427 38.146 -2.719 RESID 275 (I): H 7.324 7.324 7.170 0.154 RESID 279 (Q): C 175.243 175.243 175.409 -0.166 RESID 279 (Q): CB 24.649 24.649 30.978 -6.329 RESID 280 (L): N 119.791 119.791 124.401 -4.610 RESID 280 (L): CA 53.856 53.856 55.462 -1.606 RESID 280 (L): CB 38.819 38.819 43.124 -4.305 RESID 280 (L): H 8.403 8.403 8.837 -0.434 RESID 281 (T): C 172.098 172.098 176.700 -4.602 RESID 281 (T): CA 65.090 65.090 67.354 -2.264 RESID 282 (E): N 119.449 119.449 120.580 -1.131 RESID 282 (E): C 175.603 175.603 178.671 -3.068 RESID 282 (E): CA 56.717 56.717 59.968 -3.251 RESID 282 (E): CB 25.944 25.944 29.364 -3.420 RESID 282 (E): H 7.694 7.694 8.635 -0.941 RESID 283 (E): N 118.293 118.293 119.183 -0.890 RESID 283 (E): C 176.332 176.332 178.808 -2.476 RESID 283 (E): CA 56.514 56.514 59.245 -2.731 RESID 283 (E): CB 26.038 26.038 29.201 -3.163 RESID 283 (E): H 7.737 7.737 8.432 -0.695 RESID 284 (L): N 120.001 120.001 119.497 0.504 RESID 284 (L): C 175.288 175.288 179.333 -4.045 RESID 284 (L): CA 55.205 55.205 57.937 -2.732 RESID 284 (L): CB 38.787 38.787 41.864 -3.077 RESID 284 (L): H 8.517 8.517 8.206 0.311 RESID 285 (L): N 119.212 119.212 119.485 -0.273 RESID 285 (L): C 177.226 177.226 179.308 -2.082 RESID 285 (L): CA 55.113 55.113 58.052 -2.939 RESID 285 (L): CB 38.109 38.109 41.522 -3.413 RESID 285 (L): H 8.235 8.235 8.206 0.029 RESID 286 (I): N 121.614 121.614 120.061 1.553 RESID 286 (I): C 175.258 175.258 178.373 -3.115 RESID 286 (I): CA 61.672 61.672 65.825 -4.153 RESID 286 (I): CB 35.367 35.367 37.798 -2.431 RESID 286 (I): H 7.897 7.897 8.180 -0.283 RESID 287 (V): N 120.630 120.630 120.585 0.045 RESID 287 (V): C 175.059 175.059 177.964 -2.905 RESID 287 (V): CA 63.791 63.791 67.206 -3.415 RESID 287 (V): CB 28.050 28.050 31.350 -3.300 RESID 287 (V): H 8.074 8.074 8.358 -0.284 RESID 288 (N): N 118.024 118.024 118.356 -0.332 RESID 288 (N): C 173.553 173.553 177.615 -4.062 RESID 288 (N): CA 54.660 54.660 56.021 -1.361 RESID 288 (N): CB 35.868 35.868 37.610 -1.742 RESID 288 (N): H 8.593 8.593 8.312 0.281 RESID 289 (D): N 119.461 119.461 120.204 -0.743 RESID 289 (D): C 175.722 175.722 178.355 -2.633 RESID 289 (D): CA 54.534 54.534 57.211 -2.677 RESID 289 (D): CB 37.273 37.273 40.209 -2.936 RESID 289 (D): H 8.089 8.089 8.361 -0.272 RESID 290 (N): N 120.079 120.079 119.030 1.049 RESID 290 (N): C 175.732 175.732 177.882 -2.150 RESID 290 (N): CA 52.586 52.586 55.778 -3.192 RESID 290 (N): CB 34.256 34.256 38.249 -3.994 RESID 290 (N): H 8.527 8.527 8.180 0.347 RESID 291 (L): N 123.651 123.651 121.406 2.245 RESID 291 (L): C 172.549 172.549 178.280 -5.731 RESID 291 (L): CA 54.337 54.337 58.231 -3.894 RESID 291 (L): CB 37.917 37.917 41.241 -3.324 RESID 291 (L): H 8.727 8.727 8.517 0.210 RESID 292 (N): N 115.787 115.787 117.244 -1.457 RESID 292 (N): C 175.649 175.649 178.001 -2.352 RESID 292 (N): CA 53.454 53.454 55.995 -2.541 RESID 292 (N): CB 34.488 34.488 37.722 -3.234 RESID 292 (N): H 8.188 8.188 8.042 0.146 RESID 293 (N): N 117.369 117.369 119.653 -2.284 RESID 293 (N): C 174.770 174.770 177.921 -3.151 RESID 293 (N): CA 53.773 53.773 56.111 -2.338 RESID 293 (N): CB 35.711 35.711 38.322 -2.611 RESID 293 (N): H 8.170 8.170 8.151 0.019 RESID 294 (V): N 119.429 119.429 120.721 -1.292 RESID 294 (V): C 175.183 175.183 178.098 -2.915 RESID 294 (V): CA 62.763 62.763 66.677 -3.914 RESID 294 (V): CB 28.450 28.450 31.697 -3.247 RESID 294 (V): H 7.971 7.971 8.288 -0.317 RESID 295 (F): N 122.716 122.716 119.117 3.599 RESID 295 (F): C 176.583 176.583 178.677 -2.094 RESID 295 (F): CA 55.778 55.778 58.982 -3.204 RESID 295 (F): CB 33.736 33.736 37.439 -3.703 RESID 295 (F): H 8.283 8.283 8.141 0.142 RESID 296 (L): N 122.248 122.248 121.426 0.822 RESID 296 (L): C 177.263 177.263 178.832 -1.569 RESID 296 (L): CA 55.294 55.294 57.870 -2.576 RESID 296 (L): CB 38.616 38.616 41.708 -3.092 RESID 296 (L): H 7.967 7.967 8.422 -0.455 RESID 297 (R): N 118.949 118.949 118.022 0.927 RESID 297 (R): C 176.485 176.485 178.776 -2.291 RESID 297 (R): CA 56.596 56.596 60.103 -3.507 RESID 297 (R): CB 27.926 27.926 29.880 -1.954 RESID 297 (R): H 7.904 7.904 8.205 -0.301 RESID 298 (H): N 123.600 123.600 119.004 4.596 RESID 298 (H): C 173.310 173.310 177.298 -3.988 RESID 298 (H): CA 56.693 56.693 58.856 -2.163 RESID 298 (H): CB 27.855 27.855 30.270 -2.415 RESID 298 (H): H 9.171 9.171 8.371 0.800 RESID 299 (E): N 120.562 120.562 119.953 0.609 RESID 299 (E): C 176.248 176.248 179.137 -2.889 RESID 299 (E): CA 56.660 56.660 59.389 -2.729 RESID 299 (E): CB 25.956 25.956 29.433 -3.477 RESID 299 (E): H 8.438 8.438 8.402 0.036 RESID 300 (R): N 118.855 118.855 119.435 -0.580 RESID 300 (R): C 174.233 174.233 177.880 -3.647 RESID 300 (R): CA 56.507 56.507 59.195 -2.688 RESID 300 (R): CB 26.951 26.951 29.917 -2.966 RESID 300 (R): H 7.625 7.625 8.290 -0.665 RESID 301 (F): N 121.788 121.788 120.349 1.439 RESID 301 (F): C 174.033 174.033 177.065 -3.032 RESID 301 (F): CA 58.511 58.511 61.259 -2.748 RESID 301 (F): CB 37.233 37.233 39.038 -1.805 RESID 301 (F): H 8.105 8.105 7.703 0.402 RESID 302 (E): N 118.112 118.112 118.292 -0.180 RESID 302 (E): C 176.598 176.598 179.036 -2.438 RESID 302 (E): CA 55.181 55.181 59.262 -4.081 RESID 302 (E): CB 27.261 27.261 29.157 -1.896 RESID 302 (E): H 8.614 8.614 7.975 0.639 RESID 303 (R): N 121.081 121.081 118.514 2.567 RESID 303 (R): C 175.930 175.930 178.709 -2.779 RESID 303 (R): CA 56.460 56.460 59.045 -2.585 RESID 303 (R): CB 26.617 26.617 30.264 -3.647 RESID 303 (R): H 8.012 8.012 7.891 0.121 RESID 304 (F): N 118.594 118.594 119.383 -0.789 RESID 304 (F): C 175.389 175.389 178.910 -3.521 RESID 304 (F): CA 56.578 56.578 58.025 -1.446 RESID 304 (F): CB 35.585 35.585 37.809 -2.224 RESID 304 (F): H 8.012 8.012 8.138 -0.126 RESID 305 (R): N 119.679 119.679 119.035 0.644 RESID 305 (R): C 174.217 174.217 177.077 -2.860 RESID 305 (R): CA 56.212 56.212 58.916 -2.704 RESID 305 (R): CB 28.037 28.037 29.950 -1.913 RESID 305 (R): H 8.398 8.398 7.920 0.478 RESID 306 (T): N 106.943 106.943 107.781 -0.838 RESID 306 (T): C 172.481 172.481 174.960 -2.479 RESID 306 (T): CA 58.879 58.879 61.230 -2.352 RESID 306 (T): CB 66.999 66.999 68.999 -2.000 RESID 306 (T): H 7.861 7.861 7.524 0.337 RESID 307 (G): N 110.589 110.589 109.895 0.694 RESID 307 (G): CA 42.848 42.848 45.579 -2.731 RESID 307 (G): H 7.812 7.812 7.617 0.195 RESID 308 (Q): N 120.087 120.087 119.090 0.997 RESID 308 (Q): CA 52.420 52.420 54.171 -1.751 RESID 308 (Q): CB 26.559 26.559 30.692 -4.133 RESID 308 (Q): H 8.107 8.107 8.189 -0.082 N HA C CA CB H RESID 217 (I): 1.101 ----- -3.310 -1.686 -2.847 -0.074 RESID 218 (G): -1.538 ----- -1.603 -2.846 ----- 0.062 RESID 219 (K): 1.220 ----- -3.523 -2.722 -2.094 -0.398 RESID 220 (L): -3.223 ----- -2.436 -3.673 -2.939 -0.684 RESID 221 (R): -0.754 ----- -2.584 -2.176 -3.752 0.706 RESID 222 (S): 0.424 ----- -2.672 -3.223 -3.224 -0.301 RESID 223 (E): 2.202 ----- -2.647 -3.211 -5.025 -0.175 RESID 224 (L): -0.301 ----- -2.258 -3.791 -3.437 0.380 RESID 225 (E): -0.121 ----- -2.382 -3.429 -3.544 -0.418 RESID 226 (M): 0.558 ----- -2.516 -3.792 -2.556 -0.199 RESID 227 (V): -0.368 ----- -2.688 -4.376 -2.577 -0.489 RESID 228 (S): 0.265 ----- -2.564 -2.752 ----- 0.737 RESID 229 (G): 1.882 ----- -3.409 -2.975 ----- 0.013 RESID 230 (N): 1.823 ----- -3.687 -3.188 -2.703 -0.377 RESID 231 (V): -1.537 ----- -3.183 -3.201 -3.176 -0.178 RESID 232 (R): 0.618 ----- -2.982 -2.958 -3.556 0.176 RESID 233 (V): -0.742 ----- -3.748 -2.042 -3.358 -0.483 RESID 234 (M): 0.236 ----- -4.952 -1.772 -2.090 0.328 RESID 235 (S): -4.703 ----- -2.777 -3.636 -2.977 0.335 RESID 236 (E): -1.030 ----- -2.757 -2.925 -3.526 0.030 RESID 237 (M): -0.891 ----- -4.786 -2.072 -2.328 0.121 RESID 238 (L): -2.934 ----- -3.293 -3.492 -3.260 -0.218 RESID 239 (T): 3.018 ----- -3.998 -3.546 -2.894 -0.128 RESID 240 (E): 0.139 ----- -2.442 -2.786 -1.667 0.014 RESID 241 (L): -3.158 ----- -3.048 -3.039 -2.780 0.447 RESID 242 (V): -2.195 ----- -1.732 -4.092 -2.679 0.333 RESID 243 (P): ----- ----- -4.251 -2.726 -2.623 ----- RESID 244 (T): -6.852 ----- -3.560 -5.193 -2.711 -1.399 RESID 245 (Q): 0.043 ----- -3.015 -2.862 -2.600 0.262 RESID 246 (A): 0.680 ----- -4.010 -3.584 -3.000 0.133 RESID 247 (E): -0.046 ----- -2.639 -1.499 -3.377 1.142 RESID 248 (P): ----- ----- -1.866 -2.713 -2.902 ----- RESID 249 (A): -1.546 ----- -1.138 -2.850 -2.405 0.289 RESID 250 (D): -0.935 ----- -3.892 -3.268 -2.137 -1.097 RESID 251 (L): -0.554 ----- -2.391 -3.724 -4.046 -0.552 RESID 252 (E): 0.356 ----- -4.040 -3.376 -3.651 0.240 RESID 253 (L): 0.460 ----- -3.930 -3.061 -3.874 -0.684 RESID 254 (L): -0.175 ----- -4.066 -2.997 -2.489 0.042 RESID 255 (Q): -0.381 ----- -2.684 -3.828 -3.594 -0.174 RESID 256 (E): 0.007 ----- -1.827 -3.860 -3.215 -0.055 RESID 257 (L): 3.873 ----- -3.363 -2.398 -2.410 0.772 RESID 258 (N): 1.507 ----- -4.656 -1.565 -3.053 0.468 RESID 259 (R): -2.677 ----- -1.820 -2.951 -2.678 -0.186 RESID 260 (T): -0.499 ----- -2.274 -3.166 -1.951 0.257 RESID 261 (C): -0.219 ----- -2.193 -1.090 -2.398 1.075 RESID 262 (R): 1.891 ----- -1.996 -2.508 -3.404 0.313 RESID 263 (A): 2.211 ----- -1.700 -2.835 -3.615 -0.631 RESID 264 (M): 1.139 ----- -4.052 -2.007 -3.413 0.781 RESID 265 (Q): -0.772 ----- -4.655 -2.986 -3.397 0.475 RESID 266 (Q): -1.517 ----- -3.499 -2.847 -3.780 -0.612 RESID 267 (R): -4.613 ----- -2.695 -3.855 -3.333 -0.295 RESID 268 (V): 2.162 ----- -4.762 -1.902 -3.243 0.113 RESID 269 (L): -2.739 ----- -2.247 -3.078 -2.984 0.201 RESID 270 (E): -1.953 ----- -2.461 -3.744 -2.393 -0.240 RESID 271 (L): 3.378 ----- -2.318 -1.213 -2.607 0.279 RESID 272 (I): -2.988 ----- -4.524 -1.470 -2.613 0.332 RESID 273 (P): ----- ----- -2.431 -2.205 -3.021 ----- RESID 274 (Q): -2.854 ----- -2.942 -2.210 -0.558 -0.251 RESID 275 (I): -4.220 ----- -4.799 ----- -2.719 0.154 RESID 279 (Q): ----- ----- -0.166 ----- -6.329 ----- RESID 280 (L): -4.610 ----- ----- -1.606 -4.305 -0.434 RESID 281 (T): ----- ----- -4.602 -2.264 ----- ----- RESID 282 (E): -1.131 ----- -3.068 -3.251 -3.420 -0.941 RESID 283 (E): -0.890 ----- -2.476 -2.731 -3.163 -0.695 RESID 284 (L): 0.504 ----- -4.045 -2.732 -3.077 0.311 RESID 285 (L): -0.273 ----- -2.082 -2.939 -3.413 0.029 RESID 286 (I): 1.553 ----- -3.115 -4.153 -2.431 -0.283 RESID 287 (V): 0.045 ----- -2.905 -3.415 -3.300 -0.284 RESID 288 (N): -0.332 ----- -4.062 -1.361 -1.742 0.281 RESID 289 (D): -0.743 ----- -2.633 -2.677 -2.936 -0.272 RESID 290 (N): 1.049 ----- -2.150 -3.192 -3.994 0.347 RESID 291 (L): 2.245 ----- -5.731 -3.894 -3.324 0.210 RESID 292 (N): -1.457 ----- -2.352 -2.541 -3.234 0.146 RESID 293 (N): -2.284 ----- -3.151 -2.338 -2.611 0.019 RESID 294 (V): -1.292 ----- -2.915 -3.914 -3.247 -0.317 RESID 295 (F): 3.599 ----- -2.094 -3.204 -3.703 0.142 RESID 296 (L): 0.822 ----- -1.569 -2.576 -3.092 -0.455 RESID 297 (R): 0.927 ----- -2.291 -3.507 -1.954 -0.301 RESID 298 (H): 4.596 ----- -3.988 -2.163 -2.415 0.800 RESID 299 (E): 0.609 ----- -2.889 -2.729 -3.477 0.036 RESID 300 (R): -0.580 ----- -3.647 -2.688 -2.966 -0.665 RESID 301 (F): 1.439 ----- -3.032 -2.748 -1.805 0.402 RESID 302 (E): -0.180 ----- -2.438 -4.081 -1.896 0.639 RESID 303 (R): 2.567 ----- -2.779 -2.585 -3.647 0.121 RESID 304 (F): -0.789 ----- -3.521 -1.446 -2.224 -0.126 RESID 305 (R): 0.644 ----- -2.860 -2.704 -1.913 0.478 RESID 306 (T): -0.838 ----- -2.479 -2.352 -2.000 0.337 RESID 307 (G): 0.694 ----- ----- -2.731 ----- 0.195 RESID 308 (Q): 0.997 ----- ----- -1.751 -4.133 -0.082 DATA CS_STAT_INFO N RMS: 2.032 ppm Count: 85 Average Difference: 0.250 +/- 2.029 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.161 ppm Count: 87 Average Difference: 3.010 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 2.972 ppm Count: 88 Average Difference: 2.868 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 3.075 ppm Count: 85 Average Difference: 2.972 +/- 0.793 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 85 Average Difference: 0.008 +/- 0.475 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.856 -0.724 RESID 216 (Q): C 175.884 175.884 178.192 -2.308 RESID 216 (Q): CA 55.654 55.654 58.638 -2.984 RESID 216 (Q): CB 26.543 26.543 28.113 -1.570 RESID 216 (Q): H 7.722 7.722 8.528 -0.806 RESID 217 (I): N 120.618 120.618 118.652 1.966 RESID 217 (I): C 174.288 174.288 177.412 -3.124 RESID 217 (I): CA 62.109 62.109 63.798 -1.689 RESID 217 (I): CB 34.606 34.606 37.571 -2.965 RESID 217 (I): H 8.234 8.234 8.249 -0.015 RESID 218 (G): N 106.818 106.818 108.433 -1.615 RESID 218 (G): C 174.294 174.294 175.951 -1.657 RESID 218 (G): CA 44.102 44.102 47.026 -2.924 RESID 218 (G): H 8.290 8.290 8.261 0.029 RESID 219 (K): N 124.168 124.168 122.647 1.521 RESID 219 (K): C 175.103 175.103 178.635 -3.532 RESID 219 (K): CA 56.597 56.597 59.493 -2.896 RESID 219 (K): CB 30.212 30.212 32.356 -2.144 RESID 219 (K): H 7.673 7.673 8.097 -0.424 RESID 220 (L): N 118.471 118.471 121.489 -3.018 RESID 220 (L): C 176.105 176.105 178.099 -1.994 RESID 220 (L): CA 54.509 54.509 58.092 -3.583 RESID 220 (L): CB 38.992 38.992 41.728 -2.736 RESID 220 (L): H 7.737 7.737 8.276 -0.539 RESID 221 (R): N 117.401 117.401 119.071 -1.670 RESID 221 (R): C 176.196 176.196 178.890 -2.694 RESID 221 (R): CA 57.792 57.792 60.402 -2.610 RESID 221 (R): CB 26.422 26.422 29.960 -3.538 RESID 221 (R): H 8.749 8.749 8.420 0.329 RESID 222 (S): N 116.621 116.621 115.655 0.966 RESID 222 (S): C 174.082 174.082 176.604 -2.522 RESID 222 (S): CA 58.582 58.582 61.775 -3.193 RESID 222 (S): CB 59.867 59.867 63.040 -3.173 RESID 222 (S): H 8.074 8.074 8.216 -0.142 RESID 223 (E): N 124.129 124.129 121.669 2.460 RESID 223 (E): C 176.329 176.329 179.221 -2.892 RESID 223 (E): CA 56.112 56.112 59.297 -3.185 RESID 223 (E): CB 24.713 24.713 29.483 -4.769 RESID 223 (E): H 7.933 7.933 8.236 -0.303 RESID 224 (L): N 121.246 121.246 119.532 1.714 RESID 224 (L): C 176.161 176.161 179.028 -2.867 RESID 224 (L): CA 54.763 54.763 58.277 -3.514 RESID 224 (L): CB 38.424 38.424 41.684 -3.260 RESID 224 (L): H 8.896 8.896 8.402 0.494 RESID 225 (E): N 119.105 119.105 120.569 -1.464 RESID 225 (E): C 176.838 176.838 179.173 -2.335 RESID 225 (E): CA 56.181 56.181 59.366 -3.185 RESID 225 (E): CB 25.904 25.904 29.716 -3.812 RESID 225 (E): H 7.945 7.945 8.267 -0.322 RESID 226 (M): N 119.662 119.662 118.231 1.431 RESID 226 (M): C 176.072 176.072 178.881 -2.809 RESID 226 (M): CA 55.788 55.788 59.530 -3.742 RESID 226 (M): CB 30.023 30.023 32.816 -2.793 RESID 226 (M): H 7.536 7.536 8.096 -0.560 RESID 227 (V): N 119.981 119.981 119.405 0.576 RESID 227 (V): C 175.285 175.285 177.809 -2.524 RESID 227 (V): CA 62.618 62.618 66.629 -4.011 RESID 227 (V): CB 28.816 28.816 31.443 -2.627 RESID 227 (V): H 7.900 7.900 8.228 -0.328 RESID 228 (S): N 115.349 115.349 115.946 -0.597 RESID 228 (S): C 174.318 174.318 177.065 -2.747 RESID 228 (S): CA 59.142 59.142 61.527 -2.385 RESID 228 (S): H 8.856 8.856 8.459 0.397 RESID 229 (G): N 111.327 111.327 109.389 1.938 RESID 229 (G): C 172.592 172.592 175.417 -2.825 RESID 229 (G): CA 44.426 44.426 47.236 -2.810 RESID 229 (G): H 8.597 8.597 8.350 0.247 RESID 230 (N): N 122.800 122.800 120.124 2.676 RESID 230 (N): C 174.260 174.260 177.846 -3.586 RESID 230 (N): CA 52.423 52.423 55.612 -3.189 RESID 230 (N): CB 35.372 35.372 37.999 -2.627 RESID 230 (N): H 7.687 7.687 7.747 -0.060 RESID 231 (V): N 119.849 119.849 116.985 2.864 RESID 231 (V): C 174.278 174.278 177.471 -3.193 RESID 231 (V): CA 63.781 63.781 65.872 -2.091 RESID 231 (V): CB 28.381 28.381 31.397 -3.016 RESID 231 (V): H 8.249 8.249 8.428 -0.179 RESID 232 (R): N 120.982 120.982 121.320 -0.338 RESID 232 (R): C 175.510 175.510 178.293 -2.783 RESID 232 (R): CA 56.964 56.964 59.861 -2.897 RESID 232 (R): CB 26.517 26.517 30.294 -3.777 RESID 232 (R): H 8.298 8.298 7.725 0.573 RESID 233 (V): N 118.982 118.982 120.024 -1.042 RESID 233 (V): C 174.662 174.662 178.397 -3.735 RESID 233 (V): CA 64.349 64.349 66.440 -2.091 RESID 233 (V): CB 28.358 28.358 31.740 -3.382 RESID 233 (V): H 7.689 7.689 8.027 -0.338 RESID 234 (M): N 118.900 118.900 118.263 0.637 RESID 234 (M): C 174.108 174.108 178.958 -4.850 RESID 234 (M): CA 57.603 57.603 59.532 -1.929 RESID 234 (M): CB 30.073 30.073 32.301 -2.228 RESID 234 (M): H 8.504 8.504 8.165 0.339 RESID 235 (S): N 111.867 111.867 116.102 -4.235 RESID 235 (S): C 174.226 174.226 176.884 -2.658 RESID 235 (S): CA 58.325 58.325 61.942 -3.617 RESID 235 (S): CB 60.022 60.022 63.123 -3.100 RESID 235 (S): H 8.875 8.875 8.189 0.686 RESID 236 (E): N 120.993 120.993 121.699 -0.706 RESID 236 (E): C 176.365 176.365 179.080 -2.715 RESID 236 (E): CA 56.471 56.471 59.366 -2.895 RESID 236 (E): CB 26.050 26.050 29.518 -3.468 RESID 236 (E): H 8.325 8.325 8.210 0.115 RESID 237 (M): N 118.424 118.424 119.070 -0.646 RESID 237 (M): C 173.979 173.979 178.478 -4.499 RESID 237 (M): CA 57.773 57.773 60.001 -2.228 RESID 237 (M): CB 30.488 30.488 32.906 -2.418 RESID 237 (M): H 8.497 8.497 8.277 0.220 RESID 238 (L): N 115.493 115.493 116.966 -1.473 RESID 238 (L): C 175.229 175.229 178.020 -2.791 RESID 238 (L): CA 53.967 53.967 56.044 -2.076 RESID 238 (L): CB 38.498 38.498 41.427 -2.929 RESID 238 (L): H 8.065 8.065 7.901 0.164 RESID 239 (T): N 115.280 115.280 113.765 1.515 RESID 239 (T): C 172.074 172.074 175.793 -3.719 RESID 239 (T): CA 62.017 62.017 65.301 -3.284 RESID 239 (T): CB 66.183 66.183 68.893 -2.710 RESID 239 (T): H 7.786 7.786 7.801 -0.015 RESID 240 (E): N 119.535 119.535 119.953 -0.418 RESID 240 (E): C 174.572 174.572 177.063 -2.491 RESID 240 (E): CA 54.950 54.950 58.465 -3.515 RESID 240 (E): CB 28.573 28.573 30.381 -1.808 RESID 240 (E): H 7.950 7.950 7.854 0.096 RESID 241 (L): N 118.830 118.830 119.513 -0.683 RESID 241 (L): C 173.195 173.195 176.125 -2.930 RESID 241 (L): CA 51.771 51.771 53.724 -1.953 RESID 241 (L): CB 39.853 39.853 43.626 -3.773 RESID 241 (L): H 8.200 8.200 7.898 0.302 RESID 242 (V): N 125.438 125.438 121.833 3.605 RESID 242 (V): C 174.010 174.010 175.237 -1.227 RESID 242 (V): CA 56.878 56.878 61.170 -4.292 RESID 242 (V): CB 29.360 29.360 31.971 -2.611 RESID 242 (V): H 8.681 8.681 8.415 0.266 RESID 243 (P): C 174.062 174.062 176.819 -2.757 RESID 243 (P): CA 63.189 63.189 65.513 -2.324 RESID 243 (P): CB 28.862 28.862 31.660 -2.798 RESID 244 (T): N 100.600 100.600 105.014 -4.414 RESID 244 (T): C 171.681 171.681 174.999 -3.318 RESID 244 (T): CA 59.255 59.255 63.909 -4.654 RESID 244 (T): CB 65.590 65.590 68.588 -2.998 RESID 244 (T): H 6.989 6.989 7.929 -0.940 RESID 245 (Q): N 119.040 119.040 118.281 0.759 RESID 245 (Q): C 172.144 172.144 176.008 -3.864 RESID 245 (Q): CA 51.589 51.589 55.112 -3.523 RESID 245 (Q): CB 27.300 27.300 30.044 -2.744 RESID 245 (Q): H 7.760 7.760 7.819 -0.059 RESID 246 (A): N 124.145 124.145 123.962 0.183 RESID 246 (A): C 173.618 173.618 177.400 -3.782 RESID 246 (A): CA 49.243 49.243 53.038 -3.795 RESID 246 (A): CB 16.319 16.319 19.312 -2.993 RESID 246 (A): H 7.396 7.396 7.706 -0.310 RESID 247 (E): N 124.137 124.137 123.279 0.858 RESID 247 (E): C 172.922 172.922 176.524 -3.602 RESID 247 (E): CA 51.813 51.813 54.846 -3.033 RESID 247 (E): CB 25.936 25.936 29.077 -3.141 RESID 247 (E): H 9.570 9.570 8.400 1.170 RESID 248 (P): C 175.691 175.691 177.753 -2.062 RESID 248 (P): CA 63.398 63.398 66.351 -2.953 RESID 248 (P): CB 28.855 28.855 31.750 -2.894 RESID 249 (A): N 118.344 118.344 119.616 -1.272 RESID 249 (A): C 178.040 178.040 179.171 -1.131 RESID 249 (A): CA 52.281 52.281 55.071 -2.790 RESID 249 (A): CB 15.317 15.317 17.728 -2.411 RESID 249 (A): H 8.887 8.887 8.554 0.333 RESID 250 (D): N 118.303 118.303 119.309 -1.006 RESID 250 (D): C 174.875 174.875 178.724 -3.849 RESID 250 (D): CA 53.880 53.880 57.168 -3.288 RESID 250 (D): CB 38.062 38.062 40.191 -2.129 RESID 250 (D): H 7.302 7.302 8.342 -1.040 RESID 251 (L): N 119.787 119.787 120.278 -0.491 RESID 251 (L): C 176.701 176.701 179.058 -2.357 RESID 251 (L): CA 54.573 54.573 58.213 -3.640 RESID 251 (L): CB 37.799 37.799 41.818 -4.019 RESID 251 (L): H 7.909 7.909 8.433 -0.524 RESID 252 (E): N 120.267 120.267 119.864 0.403 RESID 252 (E): C 175.517 175.517 179.189 -3.672 RESID 252 (E): CA 56.046 56.046 59.596 -3.550 RESID 252 (E): CB 25.980 25.980 29.551 -3.571 RESID 252 (E): H 8.501 8.501 8.174 0.327 RESID 253 (L): N 121.018 121.018 122.130 -1.112 RESID 253 (L): C 175.463 175.463 178.522 -3.059 RESID 253 (L): CA 54.798 54.798 57.838 -3.040 RESID 253 (L): CB 37.980 37.980 41.863 -3.883 RESID 253 (L): H 7.546 7.546 8.052 -0.506 RESID 254 (L): N 119.271 119.271 119.001 0.270 RESID 254 (L): C 175.535 175.535 179.372 -3.837 RESID 254 (L): CA 55.245 55.245 58.207 -2.962 RESID 254 (L): CB 39.127 39.127 41.393 -2.266 RESID 254 (L): H 8.420 8.420 8.407 0.013 RESID 255 (Q): N 117.933 117.933 119.013 -1.080 RESID 255 (Q): C 176.052 176.052 178.282 -2.230 RESID 255 (Q): CA 55.779 55.779 58.935 -3.156 RESID 255 (Q): CB 25.056 25.056 28.301 -3.245 RESID 255 (Q): H 8.158 8.158 8.515 -0.357 RESID 256 (E): N 120.823 120.823 120.448 0.375 RESID 256 (E): C 177.433 177.433 179.303 -1.870 RESID 256 (E): CA 55.639 55.639 59.462 -3.824 RESID 256 (E): CB 26.331 26.331 29.530 -3.199 RESID 256 (E): H 8.216 8.216 8.138 0.078 RESID 257 (L): N 123.818 123.818 120.037 3.781 RESID 257 (L): C 175.261 175.261 178.558 -3.297 RESID 257 (L): CA 55.548 55.548 58.006 -2.458 RESID 257 (L): CB 39.017 39.017 41.399 -2.382 RESID 257 (L): H 9.221 9.221 8.500 0.721 RESID 258 (N): N 119.504 119.504 117.590 1.914 RESID 258 (N): C 173.052 173.052 177.586 -4.534 RESID 258 (N): CA 55.145 55.145 56.664 -1.519 RESID 258 (N): CB 35.879 35.879 38.686 -2.807 RESID 258 (N): H 8.840 8.840 8.207 0.633 RESID 259 (R): N 117.032 117.032 119.741 -2.709 RESID 259 (R): C 176.967 176.967 178.758 -1.791 RESID 259 (R): CA 57.059 57.059 60.023 -2.963 RESID 259 (R): CB 27.532 27.532 30.198 -2.666 RESID 259 (R): H 8.217 8.217 8.378 -0.161 RESID 260 (T): N 116.860 116.860 117.141 -0.281 RESID 260 (T): C 174.260 174.260 176.577 -2.317 RESID 260 (T): CA 63.942 63.942 67.014 -3.072 RESID 260 (T): CB 66.428 66.428 68.388 -1.960 RESID 260 (T): H 8.516 8.516 8.208 0.308 RESID 261 (C): N 119.944 119.944 120.476 -0.532 RESID 261 (C): C 174.424 174.424 176.901 -2.477 RESID 261 (C): CA 61.954 61.954 63.385 -1.431 RESID 261 (C): CB 23.613 23.613 26.169 -2.556 RESID 261 (C): H 9.419 9.419 8.343 1.076 RESID 262 (R): N 122.987 122.987 119.702 3.285 RESID 262 (R): C 176.031 176.031 178.715 -2.684 RESID 262 (R): CA 56.406 56.406 59.476 -3.070 RESID 262 (R): CB 26.096 26.096 30.008 -3.912 RESID 262 (R): H 8.858 8.858 8.319 0.539 RESID 263 (A): N 124.452 124.452 122.288 2.164 RESID 263 (A): C 178.320 178.320 179.891 -1.571 RESID 263 (A): CA 52.209 52.209 54.995 -2.787 RESID 263 (A): CB 14.774 14.774 18.402 -3.628 RESID 263 (A): H 7.541 7.541 8.068 -0.527 RESID 264 (M): N 118.621 118.621 117.696 0.925 RESID 264 (M): C 174.346 174.346 178.893 -4.547 RESID 264 (M): CA 57.217 57.217 59.144 -1.927 RESID 264 (M): CB 29.131 29.131 32.801 -3.670 RESID 264 (M): H 9.019 9.019 8.112 0.907 RESID 265 (Q): N 119.286 119.286 119.272 0.014 RESID 265 (Q): C 173.685 173.685 178.607 -4.922 RESID 265 (Q): CA 56.680 56.680 59.306 -2.626 RESID 265 (Q): CB 25.289 25.289 28.396 -3.107 RESID 265 (Q): H 9.002 9.002 8.456 0.546 RESID 266 (Q): N 117.191 117.191 118.376 -1.185 RESID 266 (Q): C 175.243 175.243 178.078 -2.835 RESID 266 (Q): CA 56.238 56.238 59.060 -2.822 RESID 266 (Q): CB 24.736 24.736 28.522 -3.786 RESID 266 (Q): H 7.659 7.659 8.160 -0.501 RESID 267 (R): N 115.138 115.138 119.268 -4.130 RESID 267 (R): C 176.405 176.405 179.042 -2.637 RESID 267 (R): CA 55.376 55.376 58.104 -2.728 RESID 267 (R): CB 26.969 26.969 29.426 -2.457 RESID 267 (R): H 7.364 7.364 7.438 -0.074 RESID 268 (V): N 122.369 122.369 121.483 0.886 RESID 268 (V): C 173.947 173.947 177.108 -3.161 RESID 268 (V): CA 64.595 64.595 66.793 -2.198 RESID 268 (V): CB 28.647 28.647 31.750 -3.103 RESID 268 (V): H 8.437 8.437 8.361 0.076 RESID 269 (L): N 117.363 117.363 118.433 -1.070 RESID 269 (L): C 177.233 177.233 178.140 -0.907 RESID 269 (L): CA 54.760 54.760 57.065 -2.305 RESID 269 (L): CB 38.563 38.563 41.566 -3.003 RESID 269 (L): H 8.467 8.467 8.067 0.400 RESID 270 (E): N 116.861 116.861 116.882 -0.021 RESID 270 (E): C 175.279 175.279 177.074 -1.795 RESID 270 (E): CA 55.082 55.082 57.749 -2.667 RESID 270 (E): CB 27.296 27.296 30.414 -3.118 RESID 270 (E): H 7.785 7.785 7.978 -0.193 RESID 271 (L): N 121.119 121.119 118.861 2.258 RESID 271 (L): C 175.019 175.019 178.852 -3.833 RESID 271 (L): CA 53.793 53.793 56.231 -2.438 RESID 271 (L): CB 39.961 39.961 43.375 -3.414 RESID 271 (L): H 7.873 7.873 7.630 0.243 RESID 272 (I): N 116.835 116.835 120.901 -4.066 RESID 272 (I): C 171.912 171.912 175.336 -3.424 RESID 272 (I): CA 65.106 65.106 67.424 -2.318 RESID 272 (I): CB 33.960 33.960 35.382 -1.422 RESID 272 (I): H 7.517 7.517 8.211 -0.694 RESID 273 (P): C 174.358 174.358 177.453 -3.095 RESID 273 (P): CA 61.682 61.682 65.096 -3.414 RESID 273 (P): CB 28.405 28.405 31.224 -2.819 RESID 274 (Q): N 113.973 113.973 114.176 -0.203 RESID 274 (Q): C 172.799 172.799 175.787 -2.988 RESID 274 (Q): CA 52.980 52.980 55.266 -2.285 RESID 274 (Q): CB 27.888 27.888 29.259 -1.371 RESID 274 (Q): H 7.970 7.970 7.752 0.218 RESID 275 (I): N 117.568 117.568 121.852 -4.284 RESID 275 (I): C 171.154 171.154 174.964 -3.810 RESID 275 (I): CB 35.427 35.427 35.797 -0.370 RESID 275 (I): H 7.324 7.324 7.623 -0.299 RESID 279 (Q): C 175.243 175.243 175.143 0.100 RESID 279 (Q): CB 24.649 24.649 30.466 -5.817 RESID 280 (L): N 119.791 119.791 123.231 -3.440 RESID 280 (L): CA 53.856 53.856 55.064 -1.208 RESID 280 (L): CB 38.819 38.819 43.207 -4.388 RESID 280 (L): H 8.403 8.403 8.679 -0.276 RESID 281 (T): C 172.098 172.098 176.671 -4.573 RESID 281 (T): CA 65.090 65.090 67.372 -2.282 RESID 282 (E): N 119.449 119.449 120.661 -1.212 RESID 282 (E): C 175.603 175.603 178.773 -3.170 RESID 282 (E): CA 56.717 56.717 60.169 -3.452 RESID 282 (E): CB 25.944 25.944 29.317 -3.373 RESID 282 (E): H 7.694 7.694 8.749 -1.055 RESID 283 (E): N 118.293 118.293 118.679 -0.386 RESID 283 (E): C 176.332 176.332 179.028 -2.696 RESID 283 (E): CA 56.514 56.514 59.249 -2.735 RESID 283 (E): CB 26.038 26.038 29.378 -3.341 RESID 283 (E): H 7.737 7.737 8.477 -0.740 RESID 284 (L): N 120.001 120.001 120.333 -0.332 RESID 284 (L): C 175.288 175.288 179.071 -3.783 RESID 284 (L): CA 55.205 55.205 58.151 -2.946 RESID 284 (L): CB 38.787 38.787 41.721 -2.934 RESID 284 (L): H 8.517 8.517 8.360 0.157 RESID 285 (L): N 119.212 119.212 119.512 -0.300 RESID 285 (L): C 177.226 177.226 179.295 -2.069 RESID 285 (L): CA 55.113 55.113 58.055 -2.942 RESID 285 (L): CB 38.109 38.109 41.568 -3.459 RESID 285 (L): H 8.235 8.235 8.286 -0.051 RESID 286 (I): N 121.614 121.614 120.035 1.579 RESID 286 (I): C 175.258 175.258 178.276 -3.018 RESID 286 (I): CA 61.672 61.672 65.875 -4.203 RESID 286 (I): CB 35.367 35.367 37.711 -2.344 RESID 286 (I): H 7.897 7.897 8.019 -0.122 RESID 287 (V): N 120.630 120.630 120.629 0.001 RESID 287 (V): C 175.059 175.059 177.923 -2.864 RESID 287 (V): CA 63.791 63.791 67.334 -3.543 RESID 287 (V): CB 28.050 28.050 31.478 -3.428 RESID 287 (V): H 8.074 8.074 8.362 -0.288 RESID 288 (N): N 118.024 118.024 117.947 0.077 RESID 288 (N): C 173.553 173.553 177.796 -4.243 RESID 288 (N): CA 54.660 54.660 55.983 -1.323 RESID 288 (N): CB 35.868 35.868 37.658 -1.790 RESID 288 (N): H 8.593 8.593 8.247 0.346 RESID 289 (D): N 119.461 119.461 120.389 -0.928 RESID 289 (D): C 175.722 175.722 178.481 -2.759 RESID 289 (D): CA 54.534 54.534 57.313 -2.779 RESID 289 (D): CB 37.273 37.273 40.283 -3.010 RESID 289 (D): H 8.089 8.089 8.530 -0.441 RESID 290 (N): N 120.079 120.079 118.681 1.398 RESID 290 (N): C 175.732 175.732 177.723 -1.991 RESID 290 (N): CA 52.586 52.586 55.600 -3.014 RESID 290 (N): CB 34.256 34.256 38.349 -4.093 RESID 290 (N): H 8.527 8.527 8.321 0.206 RESID 291 (L): N 123.651 123.651 122.199 1.452 RESID 291 (L): C 172.549 172.549 178.279 -5.730 RESID 291 (L): CA 54.337 54.337 58.424 -4.087 RESID 291 (L): CB 37.917 37.917 41.797 -3.880 RESID 291 (L): H 8.727 8.727 8.626 0.101 RESID 292 (N): N 115.787 115.787 118.136 -2.349 RESID 292 (N): C 175.649 175.649 178.000 -2.351 RESID 292 (N): CA 53.454 53.454 56.217 -2.763 RESID 292 (N): CB 34.488 34.488 37.654 -3.166 RESID 292 (N): H 8.188 8.188 8.503 -0.315 RESID 293 (N): N 117.369 117.369 119.931 -2.562 RESID 293 (N): C 174.770 174.770 177.933 -3.163 RESID 293 (N): CA 53.773 53.773 56.174 -2.401 RESID 293 (N): CB 35.711 35.711 38.255 -2.544 RESID 293 (N): H 8.170 8.170 8.230 -0.060 RESID 294 (V): N 119.429 119.429 120.657 -1.228 RESID 294 (V): C 175.183 175.183 177.831 -2.648 RESID 294 (V): CA 62.763 62.763 66.925 -4.162 RESID 294 (V): CB 28.450 28.450 31.774 -3.324 RESID 294 (V): H 7.971 7.971 8.301 -0.330 RESID 295 (F): N 122.716 122.716 121.008 1.708 RESID 295 (F): C 176.583 176.583 177.394 -0.811 RESID 295 (F): CA 55.778 55.778 62.000 -6.222 RESID 295 (F): CB 33.736 33.736 39.036 -5.300 RESID 295 (F): H 8.283 8.283 8.272 0.011 RESID 296 (L): N 122.248 122.248 119.705 2.543 RESID 296 (L): C 177.263 177.263 179.519 -2.256 RESID 296 (L): CA 55.294 55.294 57.803 -2.509 RESID 296 (L): CB 38.616 38.616 41.788 -3.172 RESID 296 (L): H 7.967 7.967 8.453 -0.486 RESID 297 (R): N 118.949 118.949 117.961 0.988 RESID 297 (R): C 176.485 176.485 178.806 -2.321 RESID 297 (R): CA 56.596 56.596 60.030 -3.434 RESID 297 (R): CB 27.926 27.926 30.174 -2.248 RESID 297 (R): H 7.904 7.904 8.379 -0.475 RESID 298 (H): N 123.600 123.600 120.087 3.513 RESID 298 (H): C 173.310 173.310 177.081 -3.771 RESID 298 (H): CA 56.693 56.693 58.935 -2.242 RESID 298 (H): CB 27.855 27.855 30.231 -2.376 RESID 298 (H): H 9.171 9.171 8.567 0.604 RESID 299 (E): N 120.562 120.562 119.719 0.843 RESID 299 (E): C 176.248 176.248 178.949 -2.701 RESID 299 (E): CA 56.660 56.660 59.602 -2.942 RESID 299 (E): CB 25.956 25.956 29.208 -3.252 RESID 299 (E): H 8.438 8.438 8.323 0.115 RESID 300 (R): N 118.855 118.855 118.607 0.248 RESID 300 (R): C 174.233 174.233 178.552 -4.319 RESID 300 (R): CA 56.507 56.507 59.575 -3.068 RESID 300 (R): CB 26.951 26.951 30.205 -3.254 RESID 300 (R): H 7.625 7.625 8.136 -0.511 RESID 301 (F): N 121.788 121.788 121.448 0.340 RESID 301 (F): C 174.033 174.033 177.098 -3.065 RESID 301 (F): CA 58.511 58.511 61.496 -2.985 RESID 301 (F): CB 37.233 37.233 39.102 -1.869 RESID 301 (F): H 8.105 8.105 8.465 -0.360 RESID 302 (E): N 118.112 118.112 118.348 -0.236 RESID 302 (E): C 176.598 176.598 179.375 -2.777 RESID 302 (E): CA 55.181 55.181 59.597 -4.417 RESID 302 (E): CB 27.261 27.261 28.890 -1.629 RESID 302 (E): H 8.614 8.614 8.420 0.194 RESID 303 (R): N 121.081 121.081 120.026 1.055 RESID 303 (R): C 175.930 175.930 178.839 -2.909 RESID 303 (R): CA 56.460 56.460 59.361 -2.901 RESID 303 (R): CB 26.617 26.617 30.061 -3.444 RESID 303 (R): H 8.012 8.012 8.141 -0.129 RESID 304 (F): N 118.594 118.594 117.994 0.600 RESID 304 (F): C 175.389 175.389 178.149 -2.760 RESID 304 (F): CA 56.578 56.578 61.265 -4.687 RESID 304 (F): CB 35.585 35.585 38.584 -2.999 RESID 304 (F): H 8.012 8.012 8.088 -0.076 RESID 305 (R): N 119.679 119.679 119.498 0.181 RESID 305 (R): C 174.217 174.217 177.876 -3.659 RESID 305 (R): CA 56.212 56.212 58.873 -2.661 RESID 305 (R): CB 28.037 28.037 30.214 -2.177 RESID 305 (R): H 8.398 8.398 8.001 0.397 RESID 306 (T): N 106.943 106.943 108.712 -1.769 RESID 306 (T): C 172.481 172.481 175.716 -3.235 RESID 306 (T): CA 58.879 58.879 62.499 -3.620 RESID 306 (T): CB 66.999 66.999 69.596 -2.597 RESID 306 (T): H 7.861 7.861 7.891 -0.030 RESID 307 (G): N 110.589 110.589 110.597 -0.008 RESID 307 (G): CA 42.848 42.848 45.167 -2.319 RESID 307 (G): H 7.812 7.812 7.869 -0.057 RESID 308 (Q): N 120.087 120.087 119.026 1.061 RESID 308 (Q): CA 52.420 52.420 53.949 -1.529 RESID 308 (Q): CB 26.559 26.559 30.647 -4.088 RESID 308 (Q): H 8.107 8.107 8.172 -0.065 N HA C CA CB H RESID 217 (I): 1.966 ----- -3.124 -1.689 -2.965 -0.015 RESID 218 (G): -1.615 ----- -1.657 -2.924 ----- 0.029 RESID 219 (K): 1.521 ----- -3.532 -2.896 -2.144 -0.424 RESID 220 (L): -3.018 ----- -1.994 -3.583 -2.736 -0.539 RESID 221 (R): -1.670 ----- -2.694 -2.610 -3.538 0.329 RESID 222 (S): 0.966 ----- -2.522 -3.193 -3.173 -0.142 RESID 223 (E): 2.460 ----- -2.892 -3.185 -4.769 -0.303 RESID 224 (L): 1.714 ----- -2.867 -3.514 -3.260 0.494 RESID 225 (E): -1.464 ----- -2.335 -3.185 -3.812 -0.322 RESID 226 (M): 1.431 ----- -2.809 -3.742 -2.793 -0.560 RESID 227 (V): 0.576 ----- -2.524 -4.011 -2.627 -0.328 RESID 228 (S): -0.597 ----- -2.747 -2.385 ----- 0.397 RESID 229 (G): 1.938 ----- -2.825 -2.810 ----- 0.247 RESID 230 (N): 2.676 ----- -3.586 -3.189 -2.627 -0.060 RESID 231 (V): 2.864 ----- -3.193 -2.091 -3.016 -0.179 RESID 232 (R): -0.338 ----- -2.783 -2.897 -3.777 0.573 RESID 233 (V): -1.042 ----- -3.735 -2.091 -3.382 -0.338 RESID 234 (M): 0.637 ----- -4.850 -1.929 -2.228 0.339 RESID 235 (S): -4.235 ----- -2.658 -3.617 -3.100 0.686 RESID 236 (E): -0.706 ----- -2.715 -2.895 -3.468 0.115 RESID 237 (M): -0.646 ----- -4.499 -2.228 -2.418 0.220 RESID 238 (L): -1.473 ----- -2.791 -2.076 -2.929 0.164 RESID 239 (T): 1.515 ----- -3.719 -3.284 -2.710 -0.015 RESID 240 (E): -0.418 ----- -2.491 -3.515 -1.808 0.096 RESID 241 (L): -0.683 ----- -2.930 -1.953 -3.773 0.302 RESID 242 (V): 3.605 ----- -1.227 -4.292 -2.611 0.266 RESID 243 (P): ----- ----- -2.757 -2.324 -2.798 ----- RESID 244 (T): -4.414 ----- -3.318 -4.654 -2.998 -0.940 RESID 245 (Q): 0.759 ----- -3.864 -3.523 -2.744 -0.059 RESID 246 (A): 0.183 ----- -3.782 -3.795 -2.993 -0.310 RESID 247 (E): 0.858 ----- -3.602 -3.033 -3.141 1.170 RESID 248 (P): ----- ----- -2.062 -2.953 -2.894 ----- RESID 249 (A): -1.272 ----- -1.131 -2.790 -2.411 0.333 RESID 250 (D): -1.006 ----- -3.849 -3.288 -2.129 -1.040 RESID 251 (L): -0.491 ----- -2.357 -3.640 -4.019 -0.524 RESID 252 (E): 0.403 ----- -3.672 -3.550 -3.571 0.327 RESID 253 (L): -1.112 ----- -3.059 -3.040 -3.883 -0.506 RESID 254 (L): 0.270 ----- -3.837 -2.962 -2.266 0.013 RESID 255 (Q): -1.080 ----- -2.230 -3.156 -3.245 -0.357 RESID 256 (E): 0.375 ----- -1.870 -3.824 -3.199 0.078 RESID 257 (L): 3.781 ----- -3.297 -2.458 -2.382 0.721 RESID 258 (N): 1.914 ----- -4.534 -1.519 -2.807 0.633 RESID 259 (R): -2.709 ----- -1.791 -2.963 -2.666 -0.161 RESID 260 (T): -0.281 ----- -2.317 -3.072 -1.960 0.308 RESID 261 (C): -0.532 ----- -2.477 -1.431 -2.556 1.076 RESID 262 (R): 3.285 ----- -2.684 -3.070 -3.912 0.539 RESID 263 (A): 2.164 ----- -1.571 -2.787 -3.628 -0.527 RESID 264 (M): 0.925 ----- -4.547 -1.927 -3.670 0.907 RESID 265 (Q): 0.014 ----- -4.922 -2.626 -3.107 0.546 RESID 266 (Q): -1.185 ----- -2.835 -2.822 -3.786 -0.501 RESID 267 (R): -4.130 ----- -2.637 -2.728 -2.457 -0.074 RESID 268 (V): 0.886 ----- -3.161 -2.198 -3.103 0.076 RESID 269 (L): -1.070 ----- -0.907 -2.305 -3.003 0.400 RESID 270 (E): -0.021 ----- -1.795 -2.667 -3.118 -0.193 RESID 271 (L): 2.258 ----- -3.833 -2.438 -3.414 0.243 RESID 272 (I): -4.066 ----- -3.424 -2.318 -1.422 -0.694 RESID 273 (P): ----- ----- -3.095 -3.414 -2.819 ----- RESID 274 (Q): -0.203 ----- -2.988 -2.285 -1.371 0.218 RESID 275 (I): -4.284 ----- -3.810 ----- -0.370 -0.299 RESID 279 (Q): ----- ----- 0.100 ----- -5.817 ----- RESID 280 (L): -3.440 ----- ----- -1.208 -4.388 -0.276 RESID 281 (T): ----- ----- -4.573 -2.282 ----- ----- RESID 282 (E): -1.212 ----- -3.170 -3.452 -3.373 -1.055 RESID 283 (E): -0.386 ----- -2.696 -2.735 -3.341 -0.740 RESID 284 (L): -0.332 ----- -3.783 -2.946 -2.934 0.157 RESID 285 (L): -0.300 ----- -2.069 -2.942 -3.459 -0.051 RESID 286 (I): 1.579 ----- -3.018 -4.203 -2.344 -0.122 RESID 287 (V): 0.001 ----- -2.864 -3.543 -3.428 -0.288 RESID 288 (N): 0.077 ----- -4.243 -1.323 -1.790 0.346 RESID 289 (D): -0.928 ----- -2.759 -2.779 -3.010 -0.441 RESID 290 (N): 1.398 ----- -1.991 -3.014 -4.093 0.206 RESID 291 (L): 1.452 ----- -5.730 -4.087 -3.880 0.101 RESID 292 (N): -2.349 ----- -2.351 -2.763 -3.166 -0.315 RESID 293 (N): -2.562 ----- -3.163 -2.401 -2.544 -0.060 RESID 294 (V): -1.228 ----- -2.648 -4.162 -3.324 -0.330 RESID 295 (F): 1.708 ----- -0.811 -6.222 -5.300 0.011 RESID 296 (L): 2.543 ----- -2.256 -2.509 -3.172 -0.486 RESID 297 (R): 0.988 ----- -2.321 -3.434 -2.248 -0.475 RESID 298 (H): 3.513 ----- -3.771 -2.242 -2.376 0.604 RESID 299 (E): 0.843 ----- -2.701 -2.942 -3.252 0.115 RESID 300 (R): 0.248 ----- -4.319 -3.068 -3.254 -0.511 RESID 301 (F): 0.340 ----- -3.065 -2.985 -1.869 -0.360 RESID 302 (E): -0.236 ----- -2.777 -4.417 -1.629 0.194 RESID 303 (R): 1.055 ----- -2.909 -2.901 -3.444 -0.129 RESID 304 (F): 0.600 ----- -2.760 -4.687 -2.999 -0.076 RESID 305 (R): 0.181 ----- -3.659 -2.661 -2.177 0.397 RESID 306 (T): -1.769 ----- -3.235 -3.620 -2.597 -0.030 RESID 307 (G): -0.008 ----- ----- -2.319 ----- -0.057 RESID 308 (Q): 1.061 ----- ----- -1.529 -4.088 -0.065 DATA CS_STAT_INFO N RMS: 1.836 ppm Count: 85 Average Difference: 0.020 +/- 1.847 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.089 ppm Count: 87 Average Difference: 2.938 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 3.061 ppm Count: 88 Average Difference: 2.951 +/- 0.816 ppm DATA CS_STAT_INFO CB RMS: 3.106 ppm Count: 85 Average Difference: 2.993 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 85 Average Difference: 0.025 +/- 0.448 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 119.959 0.173 RESID 216 (Q): C 175.884 175.884 177.948 -2.064 RESID 216 (Q): CA 55.654 55.654 58.888 -3.234 RESID 216 (Q): CB 26.543 26.543 27.819 -1.276 RESID 216 (Q): H 7.722 7.722 8.682 -0.960 RESID 217 (I): N 120.618 120.618 119.540 1.078 RESID 217 (I): C 174.288 174.288 178.140 -3.852 RESID 217 (I): CA 62.109 62.109 64.575 -2.466 RESID 217 (I): CB 34.606 34.606 36.434 -1.828 RESID 217 (I): H 8.234 8.234 8.145 0.089 RESID 218 (G): N 106.818 106.818 107.574 -0.756 RESID 218 (G): C 174.294 174.294 176.432 -2.138 RESID 218 (G): CA 44.102 44.102 47.102 -3.001 RESID 218 (G): H 8.290 8.290 8.553 -0.263 RESID 219 (K): N 124.168 124.168 122.706 1.462 RESID 219 (K): C 175.103 175.103 178.930 -3.827 RESID 219 (K): CA 56.597 56.597 59.322 -2.725 RESID 219 (K): CB 30.212 30.212 32.265 -2.053 RESID 219 (K): H 7.673 7.673 7.930 -0.257 RESID 220 (L): N 118.471 118.471 120.064 -1.593 RESID 220 (L): C 176.105 176.105 178.467 -2.362 RESID 220 (L): CA 54.509 54.509 58.593 -4.084 RESID 220 (L): CB 38.992 38.992 41.720 -2.728 RESID 220 (L): H 7.737 7.737 8.318 -0.581 RESID 221 (R): N 117.401 117.401 117.670 -0.269 RESID 221 (R): C 176.196 176.196 178.425 -2.229 RESID 221 (R): CA 57.792 57.792 59.192 -1.400 RESID 221 (R): CB 26.422 26.422 29.473 -3.051 RESID 221 (R): H 8.749 8.749 8.087 0.662 RESID 222 (S): N 116.621 116.621 116.486 0.135 RESID 222 (S): C 174.082 174.082 176.543 -2.461 RESID 222 (S): CA 58.582 58.582 61.392 -2.810 RESID 222 (S): CB 59.867 59.867 63.079 -3.212 RESID 222 (S): H 8.074 8.074 8.254 -0.180 RESID 223 (E): N 124.129 124.129 121.447 2.682 RESID 223 (E): C 176.329 176.329 179.278 -2.949 RESID 223 (E): CA 56.112 56.112 59.324 -3.212 RESID 223 (E): CB 24.713 24.713 29.549 -4.836 RESID 223 (E): H 7.933 7.933 8.123 -0.190 RESID 224 (L): N 121.246 121.246 119.634 1.612 RESID 224 (L): C 176.161 176.161 178.807 -2.646 RESID 224 (L): CA 54.763 54.763 58.410 -3.647 RESID 224 (L): CB 38.424 38.424 41.537 -3.113 RESID 224 (L): H 8.896 8.896 8.481 0.415 RESID 225 (E): N 119.105 119.105 120.334 -1.229 RESID 225 (E): C 176.838 176.838 179.149 -2.311 RESID 225 (E): CA 56.181 56.181 59.336 -3.155 RESID 225 (E): CB 25.904 25.904 29.641 -3.737 RESID 225 (E): H 7.945 7.945 8.128 -0.183 RESID 226 (M): N 119.662 119.662 118.216 1.446 RESID 226 (M): C 176.072 176.072 178.739 -2.667 RESID 226 (M): CA 55.788 55.788 59.500 -3.712 RESID 226 (M): CB 30.023 30.023 32.737 -2.714 RESID 226 (M): H 7.536 7.536 7.884 -0.348 RESID 227 (V): N 119.981 119.981 120.079 -0.098 RESID 227 (V): C 175.285 175.285 178.065 -2.780 RESID 227 (V): CA 62.618 62.618 66.726 -4.108 RESID 227 (V): CB 28.816 28.816 31.482 -2.666 RESID 227 (V): H 7.900 7.900 8.454 -0.554 RESID 228 (S): N 115.349 115.349 115.188 0.161 RESID 228 (S): C 174.318 174.318 177.054 -2.736 RESID 228 (S): CA 59.142 59.142 61.413 -2.271 RESID 228 (S): H 8.856 8.856 8.358 0.498 RESID 229 (G): N 111.327 111.327 110.479 0.848 RESID 229 (G): C 172.592 172.592 175.983 -3.391 RESID 229 (G): CA 44.426 44.426 47.146 -2.720 RESID 229 (G): H 8.597 8.597 8.322 0.275 RESID 230 (N): N 122.800 122.800 121.109 1.691 RESID 230 (N): C 174.260 174.260 178.083 -3.823 RESID 230 (N): CA 52.423 52.423 55.721 -3.298 RESID 230 (N): CB 35.372 35.372 38.214 -2.842 RESID 230 (N): H 7.687 7.687 8.163 -0.476 RESID 231 (V): N 119.849 119.849 121.095 -1.246 RESID 231 (V): C 174.278 174.278 177.367 -3.089 RESID 231 (V): CA 63.781 63.781 66.852 -3.071 RESID 231 (V): CB 28.381 28.381 31.616 -3.235 RESID 231 (V): H 8.249 8.249 8.618 -0.369 RESID 232 (R): N 120.982 120.982 120.789 0.193 RESID 232 (R): C 175.510 175.510 178.498 -2.988 RESID 232 (R): CA 56.964 56.964 59.906 -2.942 RESID 232 (R): CB 26.517 26.517 30.037 -3.519 RESID 232 (R): H 8.298 8.298 7.953 0.345 RESID 233 (V): N 118.982 118.982 119.623 -0.641 RESID 233 (V): C 174.662 174.662 178.411 -3.749 RESID 233 (V): CA 64.349 64.349 66.411 -2.062 RESID 233 (V): CB 28.358 28.358 31.739 -3.381 RESID 233 (V): H 7.689 7.689 8.201 -0.512 RESID 234 (M): N 118.900 118.900 118.404 0.496 RESID 234 (M): C 174.108 174.108 178.943 -4.835 RESID 234 (M): CA 57.603 57.603 59.511 -1.909 RESID 234 (M): CB 30.073 30.073 32.479 -2.406 RESID 234 (M): H 8.504 8.504 8.120 0.384 RESID 235 (S): N 111.867 111.867 115.423 -3.556 RESID 235 (S): C 174.226 174.226 176.981 -2.755 RESID 235 (S): CA 58.325 58.325 62.050 -3.725 RESID 235 (S): CB 60.022 60.022 63.035 -3.013 RESID 235 (S): H 8.875 8.875 8.581 0.294 RESID 236 (E): N 120.993 120.993 121.545 -0.552 RESID 236 (E): C 176.365 176.365 179.191 -2.826 RESID 236 (E): CA 56.471 56.471 59.265 -2.794 RESID 236 (E): CB 26.050 26.050 29.484 -3.434 RESID 236 (E): H 8.325 8.325 8.281 0.044 RESID 237 (M): N 118.424 118.424 119.307 -0.883 RESID 237 (M): C 173.979 173.979 178.631 -4.652 RESID 237 (M): CA 57.773 57.773 59.893 -2.120 RESID 237 (M): CB 30.488 30.488 32.799 -2.311 RESID 237 (M): H 8.497 8.497 8.385 0.112 RESID 238 (L): N 115.493 115.493 117.371 -1.878 RESID 238 (L): C 175.229 175.229 178.251 -3.022 RESID 238 (L): CA 53.967 53.967 57.108 -3.141 RESID 238 (L): CB 38.498 38.498 41.480 -2.982 RESID 238 (L): H 8.065 8.065 8.239 -0.174 RESID 239 (T): N 115.280 115.280 112.367 2.913 RESID 239 (T): C 172.074 172.074 175.841 -3.767 RESID 239 (T): CA 62.017 62.017 65.150 -3.133 RESID 239 (T): CB 66.183 66.183 68.550 -2.367 RESID 239 (T): H 7.786 7.786 7.661 0.125 RESID 240 (E): N 119.535 119.535 119.189 0.346 RESID 240 (E): C 174.572 174.572 177.157 -2.585 RESID 240 (E): CA 54.950 54.950 57.824 -2.874 RESID 240 (E): CB 28.573 28.573 30.250 -1.677 RESID 240 (E): H 7.950 7.950 7.802 0.148 RESID 241 (L): N 118.830 118.830 120.275 -1.445 RESID 241 (L): C 173.195 173.195 176.314 -3.119 RESID 241 (L): CA 51.771 51.771 54.453 -2.682 RESID 241 (L): CB 39.853 39.853 43.048 -3.195 RESID 241 (L): H 8.200 8.200 7.793 0.407 RESID 242 (V): N 125.438 125.438 121.206 4.232 RESID 242 (V): C 174.010 174.010 176.055 -2.045 RESID 242 (V): CA 56.878 56.878 60.488 -3.610 RESID 242 (V): CB 29.360 29.360 32.413 -3.053 RESID 242 (V): H 8.681 8.681 8.174 0.507 RESID 243 (P): C 174.062 174.062 177.827 -3.765 RESID 243 (P): CA 63.189 63.189 65.721 -2.532 RESID 243 (P): CB 28.862 28.862 31.586 -2.724 RESID 244 (T): N 100.600 100.600 106.271 -5.671 RESID 244 (T): C 171.681 171.681 175.108 -3.427 RESID 244 (T): CA 59.255 59.255 63.822 -4.567 RESID 244 (T): CB 65.590 65.590 68.569 -2.979 RESID 244 (T): H 6.989 6.989 8.290 -1.301 RESID 245 (Q): N 119.040 119.040 118.730 0.310 RESID 245 (Q): C 172.144 172.144 175.363 -3.219 RESID 245 (Q): CA 51.589 51.589 54.860 -3.271 RESID 245 (Q): CB 27.300 27.300 30.554 -3.254 RESID 245 (Q): H 7.760 7.760 7.632 0.128 RESID 246 (A): N 124.145 124.145 123.039 1.106 RESID 246 (A): C 173.618 173.618 177.098 -3.480 RESID 246 (A): CA 49.243 49.243 52.526 -3.283 RESID 246 (A): CB 16.319 16.319 19.428 -3.109 RESID 246 (A): H 7.396 7.396 7.563 -0.167 RESID 247 (E): N 124.137 124.137 125.601 -1.464 RESID 247 (E): C 172.922 172.922 176.517 -3.595 RESID 247 (E): CA 51.813 51.813 54.257 -2.444 RESID 247 (E): CB 25.936 25.936 30.412 -4.476 RESID 247 (E): H 9.570 9.570 8.614 0.956 RESID 248 (P): C 175.691 175.691 177.871 -2.180 RESID 248 (P): CA 63.398 63.398 65.929 -2.531 RESID 248 (P): CB 28.855 28.855 31.502 -2.647 RESID 249 (A): N 118.344 118.344 119.920 -1.576 RESID 249 (A): C 178.040 178.040 179.580 -1.540 RESID 249 (A): CA 52.281 52.281 55.132 -2.851 RESID 249 (A): CB 15.317 15.317 17.567 -2.249 RESID 249 (A): H 8.887 8.887 8.366 0.521 RESID 250 (D): N 118.303 118.303 119.175 -0.872 RESID 250 (D): C 174.875 174.875 178.713 -3.838 RESID 250 (D): CA 53.880 53.880 57.098 -3.218 RESID 250 (D): CB 38.062 38.062 40.180 -2.118 RESID 250 (D): H 7.302 7.302 8.339 -1.037 RESID 251 (L): N 119.787 119.787 120.371 -0.584 RESID 251 (L): C 176.701 176.701 179.042 -2.341 RESID 251 (L): CA 54.573 54.573 58.284 -3.711 RESID 251 (L): CB 37.799 37.799 41.806 -4.007 RESID 251 (L): H 7.909 7.909 8.435 -0.526 RESID 252 (E): N 120.267 120.267 119.933 0.334 RESID 252 (E): C 175.517 175.517 179.325 -3.808 RESID 252 (E): CA 56.046 56.046 59.678 -3.632 RESID 252 (E): CB 25.980 25.980 29.536 -3.556 RESID 252 (E): H 8.501 8.501 8.129 0.372 RESID 253 (L): N 121.018 121.018 120.556 0.462 RESID 253 (L): C 175.463 175.463 179.405 -3.942 RESID 253 (L): CA 54.798 54.798 57.843 -3.045 RESID 253 (L): CB 37.980 37.980 41.830 -3.849 RESID 253 (L): H 7.546 7.546 8.145 -0.599 RESID 254 (L): N 119.271 119.271 119.228 0.043 RESID 254 (L): C 175.535 175.535 179.421 -3.886 RESID 254 (L): CA 55.245 55.245 58.126 -2.881 RESID 254 (L): CB 39.127 39.127 41.482 -2.355 RESID 254 (L): H 8.420 8.420 8.416 0.004 RESID 255 (Q): N 117.933 117.933 118.970 -1.037 RESID 255 (Q): C 176.052 176.052 178.304 -2.252 RESID 255 (Q): CA 55.779 55.779 58.892 -3.113 RESID 255 (Q): CB 25.056 25.056 28.265 -3.208 RESID 255 (Q): H 8.158 8.158 8.353 -0.195 RESID 256 (E): N 120.823 120.823 120.455 0.368 RESID 256 (E): C 177.433 177.433 179.336 -1.903 RESID 256 (E): CA 55.639 55.639 59.499 -3.861 RESID 256 (E): CB 26.331 26.331 29.542 -3.211 RESID 256 (E): H 8.216 8.216 8.199 0.017 RESID 257 (L): N 123.818 123.818 119.928 3.890 RESID 257 (L): C 175.261 175.261 178.818 -3.557 RESID 257 (L): CA 55.548 55.548 57.908 -2.360 RESID 257 (L): CB 39.017 39.017 41.591 -2.574 RESID 257 (L): H 9.221 9.221 8.449 0.772 RESID 258 (N): N 119.504 119.504 117.480 2.024 RESID 258 (N): C 173.052 173.052 177.624 -4.572 RESID 258 (N): CA 55.145 55.145 56.383 -1.238 RESID 258 (N): CB 35.879 35.879 38.549 -2.670 RESID 258 (N): H 8.840 8.840 8.348 0.492 RESID 259 (R): N 117.032 117.032 119.576 -2.544 RESID 259 (R): C 176.967 176.967 178.731 -1.764 RESID 259 (R): CA 57.059 57.059 60.059 -3.000 RESID 259 (R): CB 27.532 27.532 30.194 -2.662 RESID 259 (R): H 8.217 8.217 8.383 -0.166 RESID 260 (T): N 116.860 116.860 117.765 -0.905 RESID 260 (T): C 174.260 174.260 176.559 -2.299 RESID 260 (T): CA 63.942 63.942 67.152 -3.210 RESID 260 (T): CB 66.428 66.428 68.432 -2.004 RESID 260 (T): H 8.516 8.516 8.306 0.210 RESID 261 (C): N 119.944 119.944 120.275 -0.331 RESID 261 (C): C 174.424 174.424 176.425 -2.001 RESID 261 (C): CA 61.954 61.954 62.932 -0.978 RESID 261 (C): CB 23.613 23.613 26.428 -2.815 RESID 261 (C): H 9.419 9.419 8.334 1.085 RESID 262 (R): N 122.987 122.987 121.551 1.436 RESID 262 (R): C 176.031 176.031 178.151 -2.120 RESID 262 (R): CA 56.406 56.406 59.527 -3.121 RESID 262 (R): CB 26.096 26.096 30.138 -4.042 RESID 262 (R): H 8.858 8.858 8.397 0.461 RESID 263 (A): N 124.452 124.452 121.638 2.814 RESID 263 (A): C 178.320 178.320 180.011 -1.691 RESID 263 (A): CA 52.209 52.209 54.916 -2.707 RESID 263 (A): CB 14.774 14.774 18.445 -3.671 RESID 263 (A): H 7.541 7.541 8.041 -0.500 RESID 264 (M): N 118.621 118.621 117.796 0.825 RESID 264 (M): C 174.346 174.346 178.934 -4.588 RESID 264 (M): CA 57.217 57.217 59.541 -2.324 RESID 264 (M): CB 29.131 29.131 32.521 -3.390 RESID 264 (M): H 9.019 9.019 8.065 0.954 RESID 265 (Q): N 119.286 119.286 118.782 0.504 RESID 265 (Q): C 173.685 173.685 178.627 -4.942 RESID 265 (Q): CA 56.680 56.680 59.164 -2.484 RESID 265 (Q): CB 25.289 25.289 28.416 -3.127 RESID 265 (Q): H 9.002 9.002 8.449 0.553 RESID 266 (Q): N 117.191 117.191 119.165 -1.974 RESID 266 (Q): C 175.243 175.243 178.671 -3.428 RESID 266 (Q): CA 56.238 56.238 58.937 -2.699 RESID 266 (Q): CB 24.736 24.736 28.472 -3.736 RESID 266 (Q): H 7.659 7.659 8.284 -0.625 RESID 267 (R): N 115.138 115.138 119.649 -4.511 RESID 267 (R): C 176.405 176.405 178.842 -2.437 RESID 267 (R): CA 55.376 55.376 59.419 -4.043 RESID 267 (R): CB 26.969 26.969 30.269 -3.300 RESID 267 (R): H 7.364 7.364 7.846 -0.482 RESID 268 (V): N 122.369 122.369 120.406 1.963 RESID 268 (V): C 173.947 173.947 177.615 -3.668 RESID 268 (V): CA 64.595 64.595 66.633 -2.038 RESID 268 (V): CB 28.647 28.647 31.654 -3.007 RESID 268 (V): H 8.437 8.437 7.906 0.531 RESID 269 (L): N 117.363 117.363 118.409 -1.046 RESID 269 (L): C 177.233 177.233 178.089 -0.856 RESID 269 (L): CA 54.760 54.760 57.194 -2.434 RESID 269 (L): CB 38.563 38.563 41.600 -3.037 RESID 269 (L): H 8.467 8.467 8.012 0.455 RESID 270 (E): N 116.861 116.861 118.243 -1.382 RESID 270 (E): C 175.279 175.279 178.060 -2.781 RESID 270 (E): CA 55.082 55.082 58.076 -2.994 RESID 270 (E): CB 27.296 27.296 30.495 -3.199 RESID 270 (E): H 7.785 7.785 7.718 0.067 RESID 271 (L): N 121.119 121.119 120.444 0.675 RESID 271 (L): C 175.019 175.019 179.228 -4.209 RESID 271 (L): CA 53.793 53.793 57.867 -4.074 RESID 271 (L): CB 39.961 39.961 42.267 -2.306 RESID 271 (L): H 7.873 7.873 8.139 -0.266 RESID 272 (I): N 116.835 116.835 119.791 -2.956 RESID 272 (I): C 171.912 171.912 175.507 -3.595 RESID 272 (I): CA 65.106 65.106 67.154 -2.048 RESID 272 (I): CB 33.960 33.960 35.340 -1.380 RESID 272 (I): H 7.517 7.517 7.970 -0.453 RESID 273 (P): C 174.358 174.358 177.457 -3.099 RESID 273 (P): CA 61.682 61.682 65.158 -3.476 RESID 273 (P): CB 28.405 28.405 31.324 -2.919 RESID 274 (Q): N 113.973 113.973 114.424 -0.451 RESID 274 (Q): C 172.799 172.799 175.639 -2.840 RESID 274 (Q): CA 52.980 52.980 55.197 -2.217 RESID 274 (Q): CB 27.888 27.888 29.485 -1.597 RESID 274 (Q): H 7.970 7.970 7.725 0.245 RESID 275 (I): N 117.568 117.568 121.754 -4.186 RESID 275 (I): C 171.154 171.154 175.694 -4.540 RESID 275 (I): CB 35.427 35.427 36.609 -1.182 RESID 275 (I): H 7.324 7.324 7.501 -0.177 RESID 279 (Q): C 175.243 175.243 174.273 0.970 RESID 279 (Q): CB 24.649 24.649 31.029 -6.380 RESID 280 (L): N 119.791 119.791 121.622 -1.831 RESID 280 (L): CA 53.856 53.856 54.637 -0.781 RESID 280 (L): CB 38.819 38.819 42.441 -3.622 RESID 280 (L): H 8.403 8.403 8.973 -0.570 RESID 281 (T): C 172.098 172.098 176.518 -4.420 RESID 281 (T): CA 65.090 65.090 67.330 -2.240 RESID 282 (E): N 119.449 119.449 120.782 -1.333 RESID 282 (E): C 175.603 175.603 178.713 -3.110 RESID 282 (E): CA 56.717 56.717 60.106 -3.389 RESID 282 (E): CB 25.944 25.944 29.294 -3.350 RESID 282 (E): H 7.694 7.694 8.769 -1.075 RESID 283 (E): N 118.293 118.293 118.629 -0.336 RESID 283 (E): C 176.332 176.332 179.007 -2.675 RESID 283 (E): CA 56.514 56.514 59.259 -2.745 RESID 283 (E): CB 26.038 26.038 29.323 -3.284 RESID 283 (E): H 7.737 7.737 8.418 -0.681 RESID 284 (L): N 120.001 120.001 120.109 -0.108 RESID 284 (L): C 175.288 175.288 179.091 -3.803 RESID 284 (L): CA 55.205 55.205 58.039 -2.834 RESID 284 (L): CB 38.787 38.787 41.722 -2.936 RESID 284 (L): H 8.517 8.517 7.989 0.528 RESID 285 (L): N 119.212 119.212 119.414 -0.202 RESID 285 (L): C 177.226 177.226 179.338 -2.112 RESID 285 (L): CA 55.113 55.113 58.039 -2.926 RESID 285 (L): CB 38.109 38.109 41.518 -3.409 RESID 285 (L): H 8.235 8.235 8.266 -0.031 RESID 286 (I): N 121.614 121.614 120.034 1.580 RESID 286 (I): C 175.258 175.258 178.328 -3.070 RESID 286 (I): CA 61.672 61.672 65.786 -4.114 RESID 286 (I): CB 35.367 35.367 37.758 -2.391 RESID 286 (I): H 7.897 7.897 8.131 -0.234 RESID 287 (V): N 120.630 120.630 120.307 0.323 RESID 287 (V): C 175.059 175.059 178.085 -3.026 RESID 287 (V): CA 63.791 63.791 67.309 -3.518 RESID 287 (V): CB 28.050 28.050 31.443 -3.393 RESID 287 (V): H 8.074 8.074 8.252 -0.178 RESID 288 (N): N 118.024 118.024 117.898 0.126 RESID 288 (N): C 173.553 173.553 177.690 -4.137 RESID 288 (N): CA 54.660 54.660 55.893 -1.233 RESID 288 (N): CB 35.868 35.868 37.625 -1.757 RESID 288 (N): H 8.593 8.593 8.244 0.349 RESID 289 (D): N 119.461 119.461 120.358 -0.897 RESID 289 (D): C 175.722 175.722 178.382 -2.660 RESID 289 (D): CA 54.534 54.534 57.243 -2.709 RESID 289 (D): CB 37.273 37.273 40.212 -2.939 RESID 289 (D): H 8.089 8.089 8.559 -0.470 RESID 290 (N): N 120.079 120.079 118.802 1.277 RESID 290 (N): C 175.732 175.732 177.607 -1.875 RESID 290 (N): CA 52.586 52.586 55.598 -3.012 RESID 290 (N): CB 34.256 34.256 38.228 -3.972 RESID 290 (N): H 8.527 8.527 8.191 0.336 RESID 291 (L): N 123.651 123.651 122.250 1.401 RESID 291 (L): C 172.549 172.549 177.484 -4.935 RESID 291 (L): CA 54.337 54.337 58.056 -3.719 RESID 291 (L): CB 37.917 37.917 41.517 -3.600 RESID 291 (L): H 8.727 8.727 8.399 0.328 RESID 292 (N): N 115.787 115.787 117.726 -1.939 RESID 292 (N): C 175.649 175.649 177.869 -2.220 RESID 292 (N): CA 53.454 53.454 55.977 -2.523 RESID 292 (N): CB 34.488 34.488 37.593 -3.104 RESID 292 (N): H 8.188 8.188 8.308 -0.120 RESID 293 (N): N 117.369 117.369 119.925 -2.556 RESID 293 (N): C 174.770 174.770 177.791 -3.021 RESID 293 (N): CA 53.773 53.773 56.120 -2.347 RESID 293 (N): CB 35.711 35.711 38.160 -2.449 RESID 293 (N): H 8.170 8.170 8.212 -0.042 RESID 294 (V): N 119.429 119.429 120.781 -1.352 RESID 294 (V): C 175.183 175.183 178.074 -2.891 RESID 294 (V): CA 62.763 62.763 66.913 -4.150 RESID 294 (V): CB 28.450 28.450 31.666 -3.216 RESID 294 (V): H 7.971 7.971 8.179 -0.208 RESID 295 (F): N 122.716 122.716 118.061 4.655 RESID 295 (F): C 176.583 176.583 178.256 -1.673 RESID 295 (F): CA 55.778 55.778 59.748 -3.970 RESID 295 (F): CB 33.736 33.736 37.387 -3.651 RESID 295 (F): H 8.283 8.283 7.884 0.399 RESID 296 (L): N 122.248 122.248 121.788 0.460 RESID 296 (L): C 177.263 177.263 178.805 -1.542 RESID 296 (L): CA 55.294 55.294 58.082 -2.788 RESID 296 (L): CB 38.616 38.616 41.849 -3.233 RESID 296 (L): H 7.967 7.967 8.703 -0.736 RESID 297 (R): N 118.949 118.949 117.278 1.671 RESID 297 (R): C 176.485 176.485 178.915 -2.430 RESID 297 (R): CA 56.596 56.596 58.740 -2.144 RESID 297 (R): CB 27.926 27.926 29.256 -1.330 RESID 297 (R): H 7.904 7.904 8.344 -0.440 RESID 298 (H): N 123.600 123.600 120.097 3.503 RESID 298 (H): C 173.310 173.310 177.329 -4.019 RESID 298 (H): CA 56.693 56.693 60.044 -3.351 RESID 298 (H): CB 27.855 27.855 30.034 -2.179 RESID 298 (H): H 9.171 9.171 8.771 0.400 RESID 299 (E): N 120.562 120.562 120.506 0.056 RESID 299 (E): C 176.248 176.248 179.291 -3.043 RESID 299 (E): CA 56.660 56.660 59.418 -2.758 RESID 299 (E): CB 25.956 25.956 29.631 -3.675 RESID 299 (E): H 8.438 8.438 8.388 0.050 RESID 300 (R): N 118.855 118.855 118.803 0.052 RESID 300 (R): C 174.233 174.233 178.739 -4.506 RESID 300 (R): CA 56.507 56.507 59.341 -2.834 RESID 300 (R): CB 26.951 26.951 30.255 -3.304 RESID 300 (R): H 7.625 7.625 8.062 -0.437 RESID 301 (F): N 121.788 121.788 121.682 0.106 RESID 301 (F): C 174.033 174.033 177.335 -3.302 RESID 301 (F): CA 58.511 58.511 61.672 -3.161 RESID 301 (F): CB 37.233 37.233 38.895 -1.662 RESID 301 (F): H 8.105 8.105 8.672 -0.567 RESID 302 (E): N 118.112 118.112 118.688 -0.576 RESID 302 (E): C 176.598 176.598 178.996 -2.398 RESID 302 (E): CA 55.181 55.181 59.614 -4.434 RESID 302 (E): CB 27.261 27.261 29.163 -1.902 RESID 302 (E): H 8.614 8.614 8.297 0.317 RESID 303 (R): N 121.081 121.081 119.714 1.367 RESID 303 (R): C 175.930 175.930 178.804 -2.874 RESID 303 (R): CA 56.460 56.460 59.398 -2.938 RESID 303 (R): CB 26.617 26.617 30.039 -3.422 RESID 303 (R): H 8.012 8.012 8.034 -0.022 RESID 304 (F): N 118.594 118.594 116.073 2.521 RESID 304 (F): C 175.389 175.389 176.984 -1.595 RESID 304 (F): CA 56.578 56.578 60.413 -3.835 RESID 304 (F): CB 35.585 35.585 38.710 -3.125 RESID 304 (F): H 8.012 8.012 8.015 -0.003 RESID 305 (R): N 119.679 119.679 119.487 0.192 RESID 305 (R): C 174.217 174.217 177.652 -3.435 RESID 305 (R): CA 56.212 56.212 58.613 -2.401 RESID 305 (R): CB 28.037 28.037 30.272 -2.235 RESID 305 (R): H 8.398 8.398 7.971 0.427 RESID 306 (T): N 106.943 106.943 108.636 -1.693 RESID 306 (T): C 172.481 172.481 175.451 -2.970 RESID 306 (T): CA 58.879 58.879 62.982 -4.103 RESID 306 (T): CB 66.999 66.999 70.388 -3.389 RESID 306 (T): H 7.861 7.861 7.844 0.017 RESID 307 (G): N 110.589 110.589 111.491 -0.902 RESID 307 (G): CA 42.848 42.848 46.718 -3.870 RESID 307 (G): H 7.812 7.812 8.029 -0.217 RESID 308 (Q): N 120.087 120.087 123.584 -3.497 RESID 308 (Q): CA 52.420 52.420 55.463 -3.043 RESID 308 (Q): CB 26.559 26.559 28.985 -2.426 RESID 308 (Q): H 8.107 8.107 8.426 -0.319 N HA C CA CB H RESID 217 (I): 1.078 ----- -3.852 -2.466 -1.828 0.089 RESID 218 (G): -0.756 ----- -2.138 -3.001 ----- -0.263 RESID 219 (K): 1.462 ----- -3.827 -2.725 -2.053 -0.257 RESID 220 (L): -1.593 ----- -2.362 -4.084 -2.728 -0.581 RESID 221 (R): -0.269 ----- -2.229 -1.400 -3.051 0.662 RESID 222 (S): 0.135 ----- -2.461 -2.810 -3.212 -0.180 RESID 223 (E): 2.682 ----- -2.949 -3.212 -4.836 -0.190 RESID 224 (L): 1.612 ----- -2.646 -3.647 -3.113 0.415 RESID 225 (E): -1.229 ----- -2.311 -3.155 -3.737 -0.183 RESID 226 (M): 1.446 ----- -2.667 -3.712 -2.714 -0.348 RESID 227 (V): -0.098 ----- -2.780 -4.108 -2.666 -0.554 RESID 228 (S): 0.161 ----- -2.736 -2.271 ----- 0.498 RESID 229 (G): 0.848 ----- -3.391 -2.720 ----- 0.275 RESID 230 (N): 1.691 ----- -3.823 -3.298 -2.842 -0.476 RESID 231 (V): -1.246 ----- -3.089 -3.071 -3.235 -0.369 RESID 232 (R): 0.193 ----- -2.988 -2.942 -3.519 0.345 RESID 233 (V): -0.641 ----- -3.749 -2.062 -3.381 -0.512 RESID 234 (M): 0.496 ----- -4.835 -1.909 -2.406 0.384 RESID 235 (S): -3.556 ----- -2.755 -3.725 -3.013 0.294 RESID 236 (E): -0.552 ----- -2.826 -2.794 -3.434 0.044 RESID 237 (M): -0.883 ----- -4.652 -2.120 -2.311 0.112 RESID 238 (L): -1.878 ----- -3.022 -3.141 -2.982 -0.174 RESID 239 (T): 2.913 ----- -3.767 -3.133 -2.367 0.125 RESID 240 (E): 0.346 ----- -2.585 -2.874 -1.677 0.148 RESID 241 (L): -1.445 ----- -3.119 -2.682 -3.195 0.407 RESID 242 (V): 4.232 ----- -2.045 -3.610 -3.053 0.507 RESID 243 (P): ----- ----- -3.765 -2.532 -2.724 ----- RESID 244 (T): -5.671 ----- -3.427 -4.567 -2.979 -1.301 RESID 245 (Q): 0.310 ----- -3.219 -3.271 -3.254 0.128 RESID 246 (A): 1.106 ----- -3.480 -3.283 -3.109 -0.167 RESID 247 (E): -1.464 ----- -3.595 -2.444 -4.476 0.956 RESID 248 (P): ----- ----- -2.180 -2.531 -2.647 ----- RESID 249 (A): -1.576 ----- -1.540 -2.851 -2.249 0.521 RESID 250 (D): -0.872 ----- -3.838 -3.218 -2.118 -1.037 RESID 251 (L): -0.584 ----- -2.341 -3.711 -4.007 -0.526 RESID 252 (E): 0.334 ----- -3.808 -3.632 -3.556 0.372 RESID 253 (L): 0.462 ----- -3.942 -3.045 -3.849 -0.599 RESID 254 (L): 0.043 ----- -3.886 -2.881 -2.355 0.004 RESID 255 (Q): -1.037 ----- -2.252 -3.113 -3.208 -0.195 RESID 256 (E): 0.368 ----- -1.903 -3.861 -3.211 0.017 RESID 257 (L): 3.890 ----- -3.557 -2.360 -2.574 0.772 RESID 258 (N): 2.024 ----- -4.572 -1.238 -2.670 0.492 RESID 259 (R): -2.544 ----- -1.764 -3.000 -2.662 -0.166 RESID 260 (T): -0.905 ----- -2.299 -3.210 -2.004 0.210 RESID 261 (C): -0.331 ----- -2.001 -0.978 -2.815 1.085 RESID 262 (R): 1.436 ----- -2.120 -3.121 -4.042 0.461 RESID 263 (A): 2.814 ----- -1.691 -2.707 -3.671 -0.500 RESID 264 (M): 0.825 ----- -4.588 -2.324 -3.390 0.954 RESID 265 (Q): 0.504 ----- -4.942 -2.484 -3.127 0.553 RESID 266 (Q): -1.974 ----- -3.428 -2.699 -3.736 -0.625 RESID 267 (R): -4.511 ----- -2.437 -4.043 -3.300 -0.482 RESID 268 (V): 1.963 ----- -3.668 -2.038 -3.007 0.531 RESID 269 (L): -1.046 ----- -0.856 -2.434 -3.037 0.455 RESID 270 (E): -1.382 ----- -2.781 -2.994 -3.199 0.067 RESID 271 (L): 0.675 ----- -4.209 -4.074 -2.306 -0.266 RESID 272 (I): -2.956 ----- -3.595 -2.048 -1.380 -0.453 RESID 273 (P): ----- ----- -3.099 -3.476 -2.919 ----- RESID 274 (Q): -0.451 ----- -2.840 -2.217 -1.597 0.245 RESID 275 (I): -4.186 ----- -4.540 ----- -1.182 -0.177 RESID 279 (Q): ----- ----- 0.970 ----- -6.380 ----- RESID 280 (L): -1.831 ----- ----- -0.781 -3.622 -0.570 RESID 281 (T): ----- ----- -4.420 -2.240 ----- ----- RESID 282 (E): -1.333 ----- -3.110 -3.389 -3.350 -1.075 RESID 283 (E): -0.336 ----- -2.675 -2.745 -3.284 -0.681 RESID 284 (L): -0.108 ----- -3.803 -2.834 -2.936 0.528 RESID 285 (L): -0.202 ----- -2.112 -2.926 -3.409 -0.031 RESID 286 (I): 1.580 ----- -3.070 -4.114 -2.391 -0.234 RESID 287 (V): 0.323 ----- -3.026 -3.518 -3.393 -0.178 RESID 288 (N): 0.126 ----- -4.137 -1.233 -1.757 0.349 RESID 289 (D): -0.897 ----- -2.660 -2.709 -2.939 -0.470 RESID 290 (N): 1.277 ----- -1.875 -3.012 -3.972 0.336 RESID 291 (L): 1.401 ----- -4.935 -3.719 -3.600 0.328 RESID 292 (N): -1.939 ----- -2.220 -2.523 -3.104 -0.120 RESID 293 (N): -2.556 ----- -3.021 -2.347 -2.449 -0.042 RESID 294 (V): -1.352 ----- -2.891 -4.150 -3.216 -0.208 RESID 295 (F): 4.655 ----- -1.673 -3.970 -3.651 0.399 RESID 296 (L): 0.460 ----- -1.542 -2.788 -3.233 -0.736 RESID 297 (R): 1.671 ----- -2.430 -2.144 -1.330 -0.440 RESID 298 (H): 3.503 ----- -4.019 -3.351 -2.179 0.400 RESID 299 (E): 0.056 ----- -3.043 -2.758 -3.675 0.050 RESID 300 (R): 0.052 ----- -4.506 -2.834 -3.304 -0.437 RESID 301 (F): 0.106 ----- -3.302 -3.161 -1.662 -0.567 RESID 302 (E): -0.576 ----- -2.398 -4.434 -1.902 0.317 RESID 303 (R): 1.367 ----- -2.874 -2.938 -3.422 -0.022 RESID 304 (F): 2.521 ----- -1.595 -3.835 -3.125 -0.003 RESID 305 (R): 0.192 ----- -3.435 -2.401 -2.235 0.427 RESID 306 (T): -1.693 ----- -2.970 -4.103 -3.389 0.017 RESID 307 (G): -0.902 ----- ----- -3.870 ----- -0.217 RESID 308 (Q): -3.497 ----- ----- -3.043 -2.426 -0.319 DATA CS_STAT_INFO N RMS: 1.859 ppm Count: 85 Average Difference: 0.086 +/- 1.868 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.154 ppm Count: 87 Average Difference: 2.995 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 3.051 ppm Count: 88 Average Difference: 2.956 +/- 0.757 ppm DATA CS_STAT_INFO CB RMS: 3.055 ppm Count: 85 Average Difference: 2.945 +/- 0.818 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 85 Average Difference: 0.031 +/- 0.479 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.490 -0.358 RESID 216 (Q): C 175.884 175.884 178.419 -2.535 RESID 216 (Q): CA 55.654 55.654 58.373 -2.719 RESID 216 (Q): CB 26.543 26.543 28.386 -1.843 RESID 216 (Q): H 7.722 7.722 8.756 -1.034 RESID 217 (I): N 120.618 120.618 119.148 1.470 RESID 217 (I): C 174.288 174.288 178.001 -3.713 RESID 217 (I): CA 62.109 62.109 64.357 -2.248 RESID 217 (I): CB 34.606 34.606 37.085 -2.479 RESID 217 (I): H 8.234 8.234 8.275 -0.041 RESID 218 (G): N 106.818 106.818 108.784 -1.966 RESID 218 (G): C 174.294 174.294 176.140 -1.846 RESID 218 (G): CA 44.102 44.102 47.198 -3.096 RESID 218 (G): H 8.290 8.290 8.422 -0.132 RESID 219 (K): N 124.168 124.168 122.858 1.310 RESID 219 (K): C 175.103 175.103 178.729 -3.626 RESID 219 (K): CA 56.597 56.597 59.123 -2.526 RESID 219 (K): CB 30.212 30.212 32.346 -2.134 RESID 219 (K): H 7.673 7.673 8.053 -0.380 RESID 220 (L): N 118.471 118.471 121.748 -3.277 RESID 220 (L): C 176.105 176.105 178.513 -2.408 RESID 220 (L): CA 54.509 54.509 58.185 -3.676 RESID 220 (L): CB 38.992 38.992 41.817 -2.825 RESID 220 (L): H 7.737 7.737 8.328 -0.591 RESID 221 (R): N 117.401 117.401 118.263 -0.862 RESID 221 (R): C 176.196 176.196 178.786 -2.590 RESID 221 (R): CA 57.792 57.792 60.044 -2.252 RESID 221 (R): CB 26.422 26.422 30.051 -3.629 RESID 221 (R): H 8.749 8.749 8.364 0.385 RESID 222 (S): N 116.621 116.621 116.637 -0.016 RESID 222 (S): C 174.082 174.082 176.665 -2.583 RESID 222 (S): CA 58.582 58.582 61.815 -3.233 RESID 222 (S): CB 59.867 59.867 63.074 -3.207 RESID 222 (S): H 8.074 8.074 8.422 -0.348 RESID 223 (E): N 124.129 124.129 122.094 2.035 RESID 223 (E): C 176.329 176.329 179.187 -2.858 RESID 223 (E): CA 56.112 56.112 59.268 -3.156 RESID 223 (E): CB 24.713 24.713 29.690 -4.977 RESID 223 (E): H 7.933 7.933 8.120 -0.187 RESID 224 (L): N 121.246 121.246 120.226 1.020 RESID 224 (L): C 176.161 176.161 178.957 -2.796 RESID 224 (L): CA 54.763 54.763 58.620 -3.857 RESID 224 (L): CB 38.424 38.424 41.760 -3.336 RESID 224 (L): H 8.896 8.896 8.110 0.786 RESID 225 (E): N 119.105 119.105 118.976 0.129 RESID 225 (E): C 176.838 176.838 179.231 -2.393 RESID 225 (E): CA 56.181 56.181 59.429 -3.248 RESID 225 (E): CB 25.904 25.904 29.474 -3.570 RESID 225 (E): H 7.945 7.945 8.067 -0.122 RESID 226 (M): N 119.662 119.662 119.416 0.246 RESID 226 (M): C 176.072 176.072 178.570 -2.498 RESID 226 (M): CA 55.788 55.788 59.812 -4.024 RESID 226 (M): CB 30.023 30.023 32.651 -2.628 RESID 226 (M): H 7.536 7.536 8.123 -0.587 RESID 227 (V): N 119.981 119.981 119.566 0.415 RESID 227 (V): C 175.285 175.285 177.824 -2.539 RESID 227 (V): CA 62.618 62.618 66.821 -4.203 RESID 227 (V): CB 28.816 28.816 31.331 -2.515 RESID 227 (V): H 7.900 7.900 8.273 -0.373 RESID 228 (S): N 115.349 115.349 115.232 0.117 RESID 228 (S): C 174.318 174.318 176.695 -2.377 RESID 228 (S): CA 59.142 59.142 61.615 -2.473 RESID 228 (S): H 8.856 8.856 8.210 0.646 RESID 229 (G): N 111.327 111.327 108.809 2.518 RESID 229 (G): C 172.592 172.592 175.973 -3.381 RESID 229 (G): CA 44.426 44.426 47.236 -2.810 RESID 229 (G): H 8.597 8.597 8.461 0.136 RESID 230 (N): N 122.800 122.800 121.052 1.748 RESID 230 (N): C 174.260 174.260 177.870 -3.610 RESID 230 (N): CA 52.423 52.423 55.627 -3.204 RESID 230 (N): CB 35.372 35.372 38.075 -2.703 RESID 230 (N): H 7.687 7.687 8.101 -0.414 RESID 231 (V): N 119.849 119.849 121.209 -1.360 RESID 231 (V): C 174.278 174.278 177.361 -3.083 RESID 231 (V): CA 63.781 63.781 66.776 -2.995 RESID 231 (V): CB 28.381 28.381 31.405 -3.024 RESID 231 (V): H 8.249 8.249 8.323 -0.074 RESID 232 (R): N 120.982 120.982 120.359 0.623 RESID 232 (R): C 175.510 175.510 178.406 -2.896 RESID 232 (R): CA 56.964 56.964 59.922 -2.958 RESID 232 (R): CB 26.517 26.517 30.045 -3.528 RESID 232 (R): H 8.298 8.298 7.919 0.379 RESID 233 (V): N 118.982 118.982 119.537 -0.555 RESID 233 (V): C 174.662 174.662 178.462 -3.800 RESID 233 (V): CA 64.349 64.349 66.392 -2.043 RESID 233 (V): CB 28.358 28.358 31.723 -3.365 RESID 233 (V): H 7.689 7.689 8.193 -0.504 RESID 234 (M): N 118.900 118.900 118.626 0.274 RESID 234 (M): C 174.108 174.108 179.066 -4.958 RESID 234 (M): CA 57.603 57.603 59.532 -1.929 RESID 234 (M): CB 30.073 30.073 32.397 -2.324 RESID 234 (M): H 8.504 8.504 8.176 0.328 RESID 235 (S): N 111.867 111.867 116.392 -4.525 RESID 235 (S): C 174.226 174.226 176.879 -2.653 RESID 235 (S): CA 58.325 58.325 62.139 -3.813 RESID 235 (S): CB 60.022 60.022 63.009 -2.987 RESID 235 (S): H 8.875 8.875 8.521 0.354 RESID 236 (E): N 120.993 120.993 121.928 -0.935 RESID 236 (E): C 176.365 176.365 179.136 -2.771 RESID 236 (E): CA 56.471 56.471 59.406 -2.935 RESID 236 (E): CB 26.050 26.050 29.564 -3.514 RESID 236 (E): H 8.325 8.325 8.273 0.052 RESID 237 (M): N 118.424 118.424 119.360 -0.936 RESID 237 (M): C 173.979 173.979 178.769 -4.790 RESID 237 (M): CA 57.773 57.773 59.935 -2.162 RESID 237 (M): CB 30.488 30.488 32.862 -2.374 RESID 237 (M): H 8.497 8.497 8.377 0.120 RESID 238 (L): N 115.493 115.493 118.631 -3.138 RESID 238 (L): C 175.229 175.229 178.496 -3.267 RESID 238 (L): CA 53.967 53.967 57.439 -3.472 RESID 238 (L): CB 38.498 38.498 41.821 -3.323 RESID 238 (L): H 8.065 8.065 8.505 -0.440 RESID 239 (T): N 115.280 115.280 112.533 2.747 RESID 239 (T): C 172.074 172.074 176.008 -3.934 RESID 239 (T): CA 62.017 62.017 65.525 -3.509 RESID 239 (T): CB 66.183 66.183 69.114 -2.931 RESID 239 (T): H 7.786 7.786 7.966 -0.180 RESID 240 (E): N 119.535 119.535 119.414 0.121 RESID 240 (E): C 174.572 174.572 177.204 -2.632 RESID 240 (E): CA 54.950 54.950 57.999 -3.050 RESID 240 (E): CB 28.573 28.573 30.301 -1.728 RESID 240 (E): H 7.950 7.950 7.975 -0.025 RESID 241 (L): N 118.830 118.830 121.242 -2.412 RESID 241 (L): C 173.195 173.195 176.116 -2.921 RESID 241 (L): CA 51.771 51.771 54.802 -3.031 RESID 241 (L): CB 39.853 39.853 42.886 -3.033 RESID 241 (L): H 8.200 8.200 7.909 0.291 RESID 242 (V): N 125.438 125.438 121.201 4.237 RESID 242 (V): C 174.010 174.010 175.520 -1.510 RESID 242 (V): CA 56.878 56.878 59.859 -2.982 RESID 242 (V): CB 29.360 29.360 32.615 -3.255 RESID 242 (V): H 8.681 8.681 8.153 0.528 RESID 243 (P): C 174.062 174.062 176.834 -2.772 RESID 243 (P): CA 63.189 63.189 65.487 -2.298 RESID 243 (P): CB 28.862 28.862 31.671 -2.809 RESID 244 (T): N 100.600 100.600 105.162 -4.562 RESID 244 (T): C 171.681 171.681 175.028 -3.347 RESID 244 (T): CA 59.255 59.255 63.896 -4.641 RESID 244 (T): CB 65.590 65.590 68.644 -3.054 RESID 244 (T): H 6.989 6.989 7.928 -0.939 RESID 245 (Q): N 119.040 119.040 118.749 0.291 RESID 245 (Q): C 172.144 172.144 175.845 -3.701 RESID 245 (Q): CA 51.589 51.589 54.926 -3.337 RESID 245 (Q): CB 27.300 27.300 30.424 -3.124 RESID 245 (Q): H 7.760 7.760 7.838 -0.078 RESID 246 (A): N 124.145 124.145 123.945 0.200 RESID 246 (A): C 173.618 173.618 177.503 -3.885 RESID 246 (A): CA 49.243 49.243 53.040 -3.797 RESID 246 (A): CB 16.319 16.319 19.303 -2.984 RESID 246 (A): H 7.396 7.396 7.771 -0.375 RESID 247 (E): N 124.137 124.137 124.618 -0.481 RESID 247 (E): C 172.922 172.922 176.396 -3.474 RESID 247 (E): CA 51.813 51.813 53.993 -2.180 RESID 247 (E): CB 25.936 25.936 29.362 -3.426 RESID 247 (E): H 9.570 9.570 8.445 1.125 RESID 248 (P): C 175.691 175.691 177.739 -2.048 RESID 248 (P): CA 63.398 63.398 66.167 -2.769 RESID 248 (P): CB 28.855 28.855 31.757 -2.902 RESID 249 (A): N 118.344 118.344 119.882 -1.538 RESID 249 (A): C 178.040 178.040 179.168 -1.128 RESID 249 (A): CA 52.281 52.281 55.084 -2.803 RESID 249 (A): CB 15.317 15.317 17.770 -2.453 RESID 249 (A): H 8.887 8.887 8.540 0.347 RESID 250 (D): N 118.303 118.303 119.261 -0.958 RESID 250 (D): C 174.875 174.875 178.742 -3.867 RESID 250 (D): CA 53.880 53.880 57.181 -3.300 RESID 250 (D): CB 38.062 38.062 40.196 -2.134 RESID 250 (D): H 7.302 7.302 8.346 -1.044 RESID 251 (L): N 119.787 119.787 120.259 -0.472 RESID 251 (L): C 176.701 176.701 179.066 -2.365 RESID 251 (L): CA 54.573 54.573 58.236 -3.663 RESID 251 (L): CB 37.799 37.799 41.825 -4.026 RESID 251 (L): H 7.909 7.909 8.370 -0.461 RESID 252 (E): N 120.267 120.267 120.026 0.241 RESID 252 (E): C 175.517 175.517 179.320 -3.803 RESID 252 (E): CA 56.046 56.046 59.690 -3.644 RESID 252 (E): CB 25.980 25.980 29.543 -3.563 RESID 252 (E): H 8.501 8.501 8.187 0.314 RESID 253 (L): N 121.018 121.018 120.644 0.374 RESID 253 (L): C 175.463 175.463 179.383 -3.920 RESID 253 (L): CA 54.798 54.798 57.932 -3.134 RESID 253 (L): CB 37.980 37.980 41.844 -3.864 RESID 253 (L): H 7.546 7.546 8.211 -0.665 RESID 254 (L): N 119.271 119.271 119.108 0.163 RESID 254 (L): C 175.535 175.535 179.439 -3.904 RESID 254 (L): CA 55.245 55.245 58.135 -2.889 RESID 254 (L): CB 39.127 39.127 41.490 -2.363 RESID 254 (L): H 8.420 8.420 8.381 0.039 RESID 255 (Q): N 117.933 117.933 118.947 -1.014 RESID 255 (Q): C 176.052 176.052 178.326 -2.274 RESID 255 (Q): CA 55.779 55.779 58.922 -3.143 RESID 255 (Q): CB 25.056 25.056 28.294 -3.238 RESID 255 (Q): H 8.158 8.158 8.431 -0.273 RESID 256 (E): N 120.823 120.823 120.452 0.371 RESID 256 (E): C 177.433 177.433 179.353 -1.920 RESID 256 (E): CA 55.639 55.639 59.495 -3.856 RESID 256 (E): CB 26.331 26.331 29.559 -3.228 RESID 256 (E): H 8.216 8.216 8.248 -0.032 RESID 257 (L): N 123.818 123.818 120.107 3.711 RESID 257 (L): C 175.261 175.261 178.688 -3.427 RESID 257 (L): CA 55.548 55.548 58.074 -2.526 RESID 257 (L): CB 39.017 39.017 41.482 -2.465 RESID 257 (L): H 9.221 9.221 8.457 0.764 RESID 258 (N): N 119.504 119.504 117.711 1.793 RESID 258 (N): C 173.052 173.052 177.709 -4.657 RESID 258 (N): CA 55.145 55.145 56.797 -1.651 RESID 258 (N): CB 35.879 35.879 38.927 -3.048 RESID 258 (N): H 8.840 8.840 8.306 0.534 RESID 259 (R): N 117.032 117.032 119.733 -2.701 RESID 259 (R): C 176.967 176.967 178.789 -1.822 RESID 259 (R): CA 57.059 57.059 60.032 -2.973 RESID 259 (R): CB 27.532 27.532 30.222 -2.690 RESID 259 (R): H 8.217 8.217 8.447 -0.230 RESID 260 (T): N 116.860 116.860 117.342 -0.482 RESID 260 (T): C 174.260 174.260 176.540 -2.280 RESID 260 (T): CA 63.942 63.942 67.088 -3.146 RESID 260 (T): CB 66.428 66.428 68.370 -1.942 RESID 260 (T): H 8.516 8.516 8.358 0.158 RESID 261 (C): N 119.944 119.944 120.553 -0.609 RESID 261 (C): C 174.424 174.424 176.884 -2.460 RESID 261 (C): CA 61.954 61.954 63.872 -1.918 RESID 261 (C): CB 23.613 23.613 26.225 -2.612 RESID 261 (C): H 9.419 9.419 8.373 1.046 RESID 262 (R): N 122.987 122.987 119.842 3.145 RESID 262 (R): C 176.031 176.031 178.822 -2.791 RESID 262 (R): CA 56.406 56.406 59.624 -3.218 RESID 262 (R): CB 26.096 26.096 30.111 -4.015 RESID 262 (R): H 8.858 8.858 8.253 0.605 RESID 263 (A): N 124.452 124.452 123.693 0.759 RESID 263 (A): C 178.320 178.320 179.896 -1.576 RESID 263 (A): CA 52.209 52.209 55.021 -2.812 RESID 263 (A): CB 14.774 14.774 18.617 -3.843 RESID 263 (A): H 7.541 7.541 8.330 -0.789 RESID 264 (M): N 118.621 118.621 117.182 1.439 RESID 264 (M): C 174.346 174.346 178.528 -4.182 RESID 264 (M): CA 57.217 57.217 56.967 0.250 RESID 264 (M): CB 29.131 29.131 31.039 -1.908 RESID 264 (M): H 9.019 9.019 8.453 0.566 RESID 265 (Q): N 119.286 119.286 120.787 -1.501 RESID 265 (Q): C 173.685 173.685 178.473 -4.788 RESID 265 (Q): CA 56.680 56.680 59.698 -3.018 RESID 265 (Q): CB 25.289 25.289 28.762 -3.473 RESID 265 (Q): H 9.002 9.002 8.557 0.445 RESID 266 (Q): N 117.191 117.191 118.991 -1.800 RESID 266 (Q): C 175.243 175.243 178.746 -3.503 RESID 266 (Q): CA 56.238 56.238 59.081 -2.843 RESID 266 (Q): CB 24.736 24.736 28.557 -3.821 RESID 266 (Q): H 7.659 7.659 8.219 -0.560 RESID 267 (R): N 115.138 115.138 120.020 -4.882 RESID 267 (R): C 176.405 176.405 179.055 -2.650 RESID 267 (R): CA 55.376 55.376 59.317 -3.941 RESID 267 (R): CB 26.969 26.969 30.296 -3.326 RESID 267 (R): H 7.364 7.364 7.846 -0.482 RESID 268 (V): N 122.369 122.369 120.570 1.799 RESID 268 (V): C 173.947 173.947 178.107 -4.160 RESID 268 (V): CA 64.595 64.595 66.745 -2.150 RESID 268 (V): CB 28.647 28.647 31.879 -3.232 RESID 268 (V): H 8.437 8.437 8.298 0.139 RESID 269 (L): N 117.363 117.363 119.681 -2.318 RESID 269 (L): C 177.233 177.233 178.957 -1.724 RESID 269 (L): CA 54.760 54.760 57.752 -2.992 RESID 269 (L): CB 38.563 38.563 41.660 -3.097 RESID 269 (L): H 8.467 8.467 8.096 0.371 RESID 270 (E): N 116.861 116.861 118.127 -1.266 RESID 270 (E): C 175.279 175.279 177.781 -2.502 RESID 270 (E): CA 55.082 55.082 58.608 -3.526 RESID 270 (E): CB 27.296 27.296 30.036 -2.740 RESID 270 (E): H 7.785 7.785 7.906 -0.121 RESID 271 (L): N 121.119 121.119 119.129 1.990 RESID 271 (L): C 175.019 175.019 179.216 -4.197 RESID 271 (L): CA 53.793 53.793 56.284 -2.491 RESID 271 (L): CB 39.961 39.961 42.389 -2.428 RESID 271 (L): H 7.873 7.873 7.647 0.226 RESID 272 (I): N 116.835 116.835 121.513 -4.678 RESID 272 (I): C 171.912 171.912 175.740 -3.828 RESID 272 (I): CA 65.106 65.106 67.342 -2.236 RESID 272 (I): CB 33.960 33.960 35.718 -1.758 RESID 272 (I): H 7.517 7.517 8.011 -0.494 RESID 273 (P): C 174.358 174.358 176.592 -2.234 RESID 273 (P): CA 61.682 61.682 64.250 -2.568 RESID 273 (P): CB 28.405 28.405 31.506 -3.101 RESID 274 (Q): N 113.973 113.973 117.763 -3.790 RESID 274 (Q): C 172.799 172.799 175.477 -2.678 RESID 274 (Q): CA 52.980 52.980 54.300 -1.320 RESID 274 (Q): CB 27.888 27.888 29.148 -1.260 RESID 274 (Q): H 7.970 7.970 7.805 0.165 RESID 275 (I): N 117.568 117.568 116.069 1.499 RESID 275 (I): C 171.154 171.154 175.688 -4.534 RESID 275 (I): CB 35.427 35.427 38.580 -3.153 RESID 275 (I): H 7.324 7.324 7.323 0.001 RESID 279 (Q): C 175.243 175.243 174.883 0.360 RESID 279 (Q): CB 24.649 24.649 30.665 -6.016 RESID 280 (L): N 119.791 119.791 121.088 -1.297 RESID 280 (L): CA 53.856 53.856 55.081 -1.225 RESID 280 (L): CB 38.819 38.819 42.063 -3.244 RESID 280 (L): H 8.403 8.403 8.446 -0.043 RESID 281 (T): C 172.098 172.098 176.522 -4.424 RESID 281 (T): CA 65.090 65.090 66.973 -1.883 RESID 282 (E): N 119.449 119.449 120.201 -0.752 RESID 282 (E): C 175.603 175.603 178.752 -3.149 RESID 282 (E): CA 56.717 56.717 60.028 -3.311 RESID 282 (E): CB 25.944 25.944 29.300 -3.356 RESID 282 (E): H 7.694 7.694 8.684 -0.990 RESID 283 (E): N 118.293 118.293 118.638 -0.345 RESID 283 (E): C 176.332 176.332 179.152 -2.820 RESID 283 (E): CA 56.514 56.514 59.179 -2.665 RESID 283 (E): CB 26.038 26.038 29.073 -3.035 RESID 283 (E): H 7.737 7.737 8.560 -0.823 RESID 284 (L): N 120.001 120.001 119.919 0.082 RESID 284 (L): C 175.288 175.288 179.207 -3.919 RESID 284 (L): CA 55.205 55.205 57.783 -2.578 RESID 284 (L): CB 38.787 38.787 41.689 -2.902 RESID 284 (L): H 8.517 8.517 8.524 -0.007 RESID 285 (L): N 119.212 119.212 119.943 -0.731 RESID 285 (L): C 177.226 177.226 179.264 -2.038 RESID 285 (L): CA 55.113 55.113 58.127 -3.014 RESID 285 (L): CB 38.109 38.109 41.508 -3.399 RESID 285 (L): H 8.235 8.235 8.118 0.117 RESID 286 (I): N 121.614 121.614 119.921 1.693 RESID 286 (I): C 175.258 175.258 178.381 -3.123 RESID 286 (I): CA 61.672 61.672 65.668 -3.996 RESID 286 (I): CB 35.367 35.367 37.789 -2.422 RESID 286 (I): H 7.897 7.897 8.198 -0.301 RESID 287 (V): N 120.630 120.630 120.762 -0.132 RESID 287 (V): C 175.059 175.059 177.939 -2.880 RESID 287 (V): CA 63.791 63.791 67.274 -3.483 RESID 287 (V): CB 28.050 28.050 31.355 -3.305 RESID 287 (V): H 8.074 8.074 8.236 -0.162 RESID 288 (N): N 118.024 118.024 117.924 0.100 RESID 288 (N): C 173.553 173.553 177.650 -4.097 RESID 288 (N): CA 54.660 54.660 55.931 -1.271 RESID 288 (N): CB 35.868 35.868 37.611 -1.743 RESID 288 (N): H 8.593 8.593 8.272 0.321 RESID 289 (D): N 119.461 119.461 120.312 -0.851 RESID 289 (D): C 175.722 175.722 178.357 -2.635 RESID 289 (D): CA 54.534 54.534 57.224 -2.690 RESID 289 (D): CB 37.273 37.273 40.199 -2.926 RESID 289 (D): H 8.089 8.089 8.455 -0.366 RESID 290 (N): N 120.079 120.079 119.047 1.032 RESID 290 (N): C 175.732 175.732 177.920 -2.188 RESID 290 (N): CA 52.586 52.586 55.805 -3.219 RESID 290 (N): CB 34.256 34.256 38.239 -3.982 RESID 290 (N): H 8.527 8.527 8.221 0.306 RESID 291 (L): N 123.651 123.651 121.203 2.448 RESID 291 (L): C 172.549 172.549 178.248 -5.699 RESID 291 (L): CA 54.337 54.337 58.497 -4.160 RESID 291 (L): CB 37.917 37.917 41.335 -3.418 RESID 291 (L): H 8.727 8.727 8.536 0.191 RESID 292 (N): N 115.787 115.787 117.238 -1.451 RESID 292 (N): C 175.649 175.649 177.937 -2.288 RESID 292 (N): CA 53.454 53.454 55.927 -2.473 RESID 292 (N): CB 34.488 34.488 37.750 -3.262 RESID 292 (N): H 8.188 8.188 8.107 0.081 RESID 293 (N): N 117.369 117.369 119.792 -2.423 RESID 293 (N): C 174.770 174.770 177.968 -3.198 RESID 293 (N): CA 53.773 53.773 56.170 -2.397 RESID 293 (N): CB 35.711 35.711 38.266 -2.555 RESID 293 (N): H 8.170 8.170 8.364 -0.194 RESID 294 (V): N 119.429 119.429 120.505 -1.076 RESID 294 (V): C 175.183 175.183 177.983 -2.800 RESID 294 (V): CA 62.763 62.763 66.800 -4.037 RESID 294 (V): CB 28.450 28.450 31.731 -3.281 RESID 294 (V): H 7.971 7.971 8.048 -0.077 RESID 295 (F): N 122.716 122.716 118.912 3.804 RESID 295 (F): C 176.583 176.583 178.641 -2.058 RESID 295 (F): CA 55.778 55.778 59.861 -4.083 RESID 295 (F): CB 33.736 33.736 37.521 -3.785 RESID 295 (F): H 8.283 8.283 7.826 0.457 RESID 296 (L): N 122.248 122.248 119.741 2.507 RESID 296 (L): C 177.263 177.263 179.498 -2.235 RESID 296 (L): CA 55.294 55.294 57.507 -2.213 RESID 296 (L): CB 38.616 38.616 41.710 -3.094 RESID 296 (L): H 7.967 7.967 8.725 -0.758 RESID 297 (R): N 118.949 118.949 119.845 -0.896 RESID 297 (R): C 176.485 176.485 178.411 -1.926 RESID 297 (R): CA 56.596 56.596 59.870 -3.273 RESID 297 (R): CB 27.926 27.926 30.008 -2.082 RESID 297 (R): H 7.904 7.904 8.489 -0.585 RESID 298 (H): N 123.600 123.600 118.753 4.847 RESID 298 (H): C 173.310 173.310 177.306 -3.996 RESID 298 (H): CA 56.693 56.693 58.936 -2.243 RESID 298 (H): CB 27.855 27.855 30.357 -2.502 RESID 298 (H): H 9.171 9.171 8.449 0.722 RESID 299 (E): N 120.562 120.562 119.959 0.603 RESID 299 (E): C 176.248 176.248 179.098 -2.850 RESID 299 (E): CA 56.660 56.660 59.838 -3.178 RESID 299 (E): CB 25.956 25.956 29.543 -3.587 RESID 299 (E): H 8.438 8.438 8.448 -0.010 RESID 300 (R): N 118.855 118.855 118.715 0.140 RESID 300 (R): C 174.233 174.233 178.749 -4.516 RESID 300 (R): CA 56.507 56.507 59.262 -2.755 RESID 300 (R): CB 26.951 26.951 30.211 -3.260 RESID 300 (R): H 7.625 7.625 8.411 -0.786 RESID 301 (F): N 121.788 121.788 122.078 -0.290 RESID 301 (F): C 174.033 174.033 177.460 -3.427 RESID 301 (F): CA 58.511 58.511 61.682 -3.171 RESID 301 (F): CB 37.233 37.233 39.089 -1.856 RESID 301 (F): H 8.105 8.105 8.535 -0.430 RESID 302 (E): N 118.112 118.112 118.751 -0.639 RESID 302 (E): C 176.598 176.598 179.324 -2.726 RESID 302 (E): CA 55.181 55.181 59.851 -4.670 RESID 302 (E): CB 27.261 27.261 28.966 -1.705 RESID 302 (E): H 8.614 8.614 8.520 0.094 RESID 303 (R): N 121.081 121.081 119.668 1.413 RESID 303 (R): C 175.930 175.930 178.708 -2.778 RESID 303 (R): CA 56.460 56.460 59.422 -2.962 RESID 303 (R): CB 26.617 26.617 30.223 -3.606 RESID 303 (R): H 8.012 8.012 8.239 -0.227 RESID 304 (F): N 118.594 118.594 120.829 -2.235 RESID 304 (F): C 175.389 175.389 178.472 -3.083 RESID 304 (F): CA 56.578 56.578 60.913 -4.335 RESID 304 (F): CB 35.585 35.585 39.012 -3.427 RESID 304 (F): H 8.012 8.012 8.564 -0.552 RESID 305 (R): N 119.679 119.679 120.035 -0.356 RESID 305 (R): C 174.217 174.217 177.645 -3.428 RESID 305 (R): CA 56.212 56.212 58.895 -2.683 RESID 305 (R): CB 28.037 28.037 30.197 -2.160 RESID 305 (R): H 8.398 8.398 8.276 0.122 RESID 306 (T): N 106.943 106.943 108.159 -1.216 RESID 306 (T): C 172.481 172.481 175.109 -2.628 RESID 306 (T): CA 58.879 58.879 61.966 -3.087 RESID 306 (T): CB 66.999 66.999 69.189 -2.190 RESID 306 (T): H 7.861 7.861 7.864 -0.003 RESID 307 (G): N 110.589 110.589 110.284 0.305 RESID 307 (G): CA 42.848 42.848 45.589 -2.741 RESID 307 (G): H 7.812 7.812 7.445 0.367 RESID 308 (Q): N 120.087 120.087 117.440 2.647 RESID 308 (Q): CA 52.420 52.420 54.364 -1.944 RESID 308 (Q): CB 26.559 26.559 29.645 -3.086 RESID 308 (Q): H 8.107 8.107 8.633 -0.526 N HA C CA CB H RESID 217 (I): 1.470 ----- -3.713 -2.248 -2.479 -0.041 RESID 218 (G): -1.966 ----- -1.846 -3.096 ----- -0.132 RESID 219 (K): 1.310 ----- -3.626 -2.526 -2.134 -0.380 RESID 220 (L): -3.277 ----- -2.408 -3.676 -2.825 -0.591 RESID 221 (R): -0.862 ----- -2.590 -2.252 -3.629 0.385 RESID 222 (S): -0.016 ----- -2.583 -3.233 -3.207 -0.348 RESID 223 (E): 2.035 ----- -2.858 -3.156 -4.977 -0.187 RESID 224 (L): 1.020 ----- -2.796 -3.857 -3.336 0.786 RESID 225 (E): 0.129 ----- -2.393 -3.248 -3.570 -0.122 RESID 226 (M): 0.246 ----- -2.498 -4.024 -2.628 -0.587 RESID 227 (V): 0.415 ----- -2.539 -4.203 -2.515 -0.373 RESID 228 (S): 0.117 ----- -2.377 -2.473 ----- 0.646 RESID 229 (G): 2.518 ----- -3.381 -2.810 ----- 0.136 RESID 230 (N): 1.748 ----- -3.610 -3.204 -2.703 -0.414 RESID 231 (V): -1.360 ----- -3.083 -2.995 -3.024 -0.074 RESID 232 (R): 0.623 ----- -2.896 -2.958 -3.528 0.379 RESID 233 (V): -0.555 ----- -3.800 -2.043 -3.365 -0.504 RESID 234 (M): 0.274 ----- -4.958 -1.929 -2.324 0.328 RESID 235 (S): -4.525 ----- -2.653 -3.813 -2.987 0.354 RESID 236 (E): -0.935 ----- -2.771 -2.935 -3.514 0.052 RESID 237 (M): -0.936 ----- -4.790 -2.162 -2.374 0.120 RESID 238 (L): -3.138 ----- -3.267 -3.472 -3.323 -0.440 RESID 239 (T): 2.747 ----- -3.934 -3.509 -2.931 -0.180 RESID 240 (E): 0.121 ----- -2.632 -3.050 -1.728 -0.025 RESID 241 (L): -2.412 ----- -2.921 -3.031 -3.033 0.291 RESID 242 (V): 4.237 ----- -1.510 -2.982 -3.255 0.528 RESID 243 (P): ----- ----- -2.772 -2.298 -2.809 ----- RESID 244 (T): -4.562 ----- -3.347 -4.641 -3.054 -0.939 RESID 245 (Q): 0.291 ----- -3.701 -3.337 -3.124 -0.078 RESID 246 (A): 0.200 ----- -3.885 -3.797 -2.984 -0.375 RESID 247 (E): -0.481 ----- -3.474 -2.180 -3.426 1.125 RESID 248 (P): ----- ----- -2.048 -2.769 -2.902 ----- RESID 249 (A): -1.538 ----- -1.128 -2.803 -2.453 0.347 RESID 250 (D): -0.958 ----- -3.867 -3.300 -2.134 -1.044 RESID 251 (L): -0.472 ----- -2.365 -3.663 -4.026 -0.461 RESID 252 (E): 0.241 ----- -3.803 -3.644 -3.563 0.314 RESID 253 (L): 0.374 ----- -3.920 -3.134 -3.864 -0.665 RESID 254 (L): 0.163 ----- -3.904 -2.889 -2.363 0.039 RESID 255 (Q): -1.014 ----- -2.274 -3.143 -3.238 -0.273 RESID 256 (E): 0.371 ----- -1.920 -3.856 -3.228 -0.032 RESID 257 (L): 3.711 ----- -3.427 -2.526 -2.465 0.764 RESID 258 (N): 1.793 ----- -4.657 -1.651 -3.048 0.534 RESID 259 (R): -2.701 ----- -1.822 -2.973 -2.690 -0.230 RESID 260 (T): -0.482 ----- -2.280 -3.146 -1.942 0.158 RESID 261 (C): -0.609 ----- -2.460 -1.918 -2.612 1.046 RESID 262 (R): 3.145 ----- -2.791 -3.218 -4.015 0.605 RESID 263 (A): 0.759 ----- -1.576 -2.812 -3.843 -0.789 RESID 264 (M): 1.439 ----- -4.182 0.250 -1.908 0.566 RESID 265 (Q): -1.501 ----- -4.788 -3.018 -3.473 0.445 RESID 266 (Q): -1.800 ----- -3.503 -2.843 -3.821 -0.560 RESID 267 (R): -4.882 ----- -2.650 -3.941 -3.326 -0.482 RESID 268 (V): 1.799 ----- -4.160 -2.150 -3.232 0.139 RESID 269 (L): -2.318 ----- -1.724 -2.992 -3.097 0.371 RESID 270 (E): -1.266 ----- -2.502 -3.526 -2.740 -0.121 RESID 271 (L): 1.990 ----- -4.197 -2.491 -2.428 0.226 RESID 272 (I): -4.678 ----- -3.828 -2.236 -1.758 -0.494 RESID 273 (P): ----- ----- -2.234 -2.568 -3.101 ----- RESID 274 (Q): -3.790 ----- -2.678 -1.320 -1.260 0.165 RESID 275 (I): 1.499 ----- -4.534 ----- -3.153 0.001 RESID 279 (Q): ----- ----- 0.360 ----- -6.016 ----- RESID 280 (L): -1.297 ----- ----- -1.225 -3.244 -0.043 RESID 281 (T): ----- ----- -4.424 -1.883 ----- ----- RESID 282 (E): -0.752 ----- -3.149 -3.311 -3.356 -0.990 RESID 283 (E): -0.345 ----- -2.820 -2.665 -3.035 -0.823 RESID 284 (L): 0.082 ----- -3.919 -2.578 -2.902 -0.007 RESID 285 (L): -0.731 ----- -2.038 -3.014 -3.399 0.117 RESID 286 (I): 1.693 ----- -3.123 -3.996 -2.422 -0.301 RESID 287 (V): -0.132 ----- -2.880 -3.483 -3.305 -0.162 RESID 288 (N): 0.100 ----- -4.097 -1.271 -1.743 0.321 RESID 289 (D): -0.851 ----- -2.635 -2.690 -2.926 -0.366 RESID 290 (N): 1.032 ----- -2.188 -3.219 -3.982 0.306 RESID 291 (L): 2.448 ----- -5.699 -4.160 -3.418 0.191 RESID 292 (N): -1.451 ----- -2.288 -2.473 -3.262 0.081 RESID 293 (N): -2.423 ----- -3.198 -2.397 -2.555 -0.194 RESID 294 (V): -1.076 ----- -2.800 -4.037 -3.281 -0.077 RESID 295 (F): 3.804 ----- -2.058 -4.083 -3.785 0.457 RESID 296 (L): 2.507 ----- -2.235 -2.213 -3.094 -0.758 RESID 297 (R): -0.896 ----- -1.926 -3.273 -2.082 -0.585 RESID 298 (H): 4.847 ----- -3.996 -2.243 -2.502 0.722 RESID 299 (E): 0.603 ----- -2.850 -3.178 -3.587 -0.010 RESID 300 (R): 0.140 ----- -4.516 -2.755 -3.260 -0.786 RESID 301 (F): -0.290 ----- -3.427 -3.171 -1.856 -0.430 RESID 302 (E): -0.639 ----- -2.726 -4.670 -1.705 0.094 RESID 303 (R): 1.413 ----- -2.778 -2.962 -3.606 -0.227 RESID 304 (F): -2.235 ----- -3.083 -4.335 -3.427 -0.552 RESID 305 (R): -0.356 ----- -3.428 -2.683 -2.160 0.122 RESID 306 (T): -1.216 ----- -2.628 -3.087 -2.190 -0.003 RESID 307 (G): 0.305 ----- ----- -2.741 ----- 0.367 RESID 308 (Q): 2.647 ----- ----- -1.944 -3.086 -0.526 DATA CS_STAT_INFO N RMS: 1.970 ppm Count: 85 Average Difference: 0.114 +/- 1.979 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.180 ppm Count: 87 Average Difference: 3.034 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 3.037 ppm Count: 88 Average Difference: 2.930 +/- 0.801 ppm DATA CS_STAT_INFO CB RMS: 3.071 ppm Count: 85 Average Difference: 2.982 +/- 0.736 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 85 Average Difference: 0.061 +/- 0.474 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.885 -0.753 RESID 216 (Q): C 175.884 175.884 178.215 -2.331 RESID 216 (Q): CA 55.654 55.654 58.623 -2.969 RESID 216 (Q): CB 26.543 26.543 28.138 -1.595 RESID 216 (Q): H 7.722 7.722 8.515 -0.793 RESID 217 (I): N 120.618 120.618 119.329 1.289 RESID 217 (I): C 174.288 174.288 177.187 -2.899 RESID 217 (I): CA 62.109 62.109 63.578 -1.469 RESID 217 (I): CB 34.606 34.606 37.499 -2.893 RESID 217 (I): H 8.234 8.234 8.401 -0.167 RESID 218 (G): N 106.818 106.818 108.349 -1.531 RESID 218 (G): C 174.294 174.294 175.909 -1.615 RESID 218 (G): CA 44.102 44.102 47.065 -2.963 RESID 218 (G): H 8.290 8.290 8.160 0.130 RESID 219 (K): N 124.168 124.168 122.622 1.546 RESID 219 (K): C 175.103 175.103 178.634 -3.531 RESID 219 (K): CA 56.597 56.597 59.487 -2.890 RESID 219 (K): CB 30.212 30.212 32.355 -2.143 RESID 219 (K): H 7.673 7.673 8.063 -0.390 RESID 220 (L): N 118.471 118.471 121.516 -3.045 RESID 220 (L): C 176.105 176.105 178.098 -1.993 RESID 220 (L): CA 54.509 54.509 58.070 -3.561 RESID 220 (L): CB 38.992 38.992 41.711 -2.719 RESID 220 (L): H 7.737 7.737 8.273 -0.536 RESID 221 (R): N 117.401 117.401 119.080 -1.679 RESID 221 (R): C 176.196 176.196 178.868 -2.672 RESID 221 (R): CA 57.792 57.792 60.408 -2.616 RESID 221 (R): CB 26.422 26.422 29.946 -3.524 RESID 221 (R): H 8.749 8.749 8.407 0.342 RESID 222 (S): N 116.621 116.621 115.635 0.986 RESID 222 (S): C 174.082 174.082 176.597 -2.515 RESID 222 (S): CA 58.582 58.582 61.724 -3.142 RESID 222 (S): CB 59.867 59.867 63.039 -3.172 RESID 222 (S): H 8.074 8.074 8.194 -0.120 RESID 223 (E): N 124.129 124.129 121.634 2.495 RESID 223 (E): C 176.329 176.329 179.176 -2.847 RESID 223 (E): CA 56.112 56.112 59.281 -3.169 RESID 223 (E): CB 24.713 24.713 29.467 -4.754 RESID 223 (E): H 7.933 7.933 8.191 -0.258 RESID 224 (L): N 121.246 121.246 119.658 1.588 RESID 224 (L): C 176.161 176.161 178.921 -2.760 RESID 224 (L): CA 54.763 54.763 58.343 -3.580 RESID 224 (L): CB 38.424 38.424 41.609 -3.185 RESID 224 (L): H 8.896 8.896 8.484 0.412 RESID 225 (E): N 119.105 119.105 120.396 -1.291 RESID 225 (E): C 176.838 176.838 179.174 -2.336 RESID 225 (E): CA 56.181 56.181 59.373 -3.192 RESID 225 (E): CB 25.904 25.904 29.670 -3.766 RESID 225 (E): H 7.945 7.945 8.193 -0.248 RESID 226 (M): N 119.662 119.662 118.276 1.386 RESID 226 (M): C 176.072 176.072 178.809 -2.737 RESID 226 (M): CA 55.788 55.788 59.544 -3.756 RESID 226 (M): CB 30.023 30.023 32.807 -2.784 RESID 226 (M): H 7.536 7.536 7.993 -0.457 RESID 227 (V): N 119.981 119.981 119.752 0.229 RESID 227 (V): C 175.285 175.285 177.785 -2.500 RESID 227 (V): CA 62.618 62.618 66.984 -4.366 RESID 227 (V): CB 28.816 28.816 31.335 -2.519 RESID 227 (V): H 7.900 7.900 8.495 -0.595 RESID 228 (S): N 115.349 115.349 115.630 -0.281 RESID 228 (S): C 174.318 174.318 177.007 -2.689 RESID 228 (S): CA 59.142 59.142 61.479 -2.337 RESID 228 (S): H 8.856 8.856 8.545 0.311 RESID 229 (G): N 111.327 111.327 110.192 1.135 RESID 229 (G): C 172.592 172.592 175.878 -3.286 RESID 229 (G): CA 44.426 44.426 47.086 -2.660 RESID 229 (G): H 8.597 8.597 8.276 0.321 RESID 230 (N): N 122.800 122.800 121.368 1.432 RESID 230 (N): C 174.260 174.260 178.022 -3.762 RESID 230 (N): CA 52.423 52.423 55.806 -3.383 RESID 230 (N): CB 35.372 35.372 38.230 -2.858 RESID 230 (N): H 7.687 7.687 7.906 -0.219 RESID 231 (V): N 119.849 119.849 115.867 3.982 RESID 231 (V): C 174.278 174.278 177.445 -3.167 RESID 231 (V): CA 63.781 63.781 65.627 -1.846 RESID 231 (V): CB 28.381 28.381 31.352 -2.970 RESID 231 (V): H 8.249 8.249 8.220 0.029 RESID 232 (R): N 120.982 120.982 121.413 -0.431 RESID 232 (R): C 175.510 175.510 178.305 -2.795 RESID 232 (R): CA 56.964 56.964 59.976 -3.012 RESID 232 (R): CB 26.517 26.517 30.265 -3.748 RESID 232 (R): H 8.298 8.298 7.885 0.413 RESID 233 (V): N 118.982 118.982 119.672 -0.690 RESID 233 (V): C 174.662 174.662 178.483 -3.821 RESID 233 (V): CA 64.349 64.349 66.412 -2.063 RESID 233 (V): CB 28.358 28.358 31.744 -3.386 RESID 233 (V): H 7.689 7.689 8.108 -0.419 RESID 234 (M): N 118.900 118.900 118.345 0.555 RESID 234 (M): C 174.108 174.108 179.011 -4.903 RESID 234 (M): CA 57.603 57.603 59.539 -1.937 RESID 234 (M): CB 30.073 30.073 32.339 -2.266 RESID 234 (M): H 8.504 8.504 8.053 0.451 RESID 235 (S): N 111.867 111.867 116.111 -4.244 RESID 235 (S): C 174.226 174.226 176.839 -2.613 RESID 235 (S): CA 58.325 58.325 61.975 -3.650 RESID 235 (S): CB 60.022 60.022 63.163 -3.142 RESID 235 (S): H 8.875 8.875 8.348 0.527 RESID 236 (E): N 120.993 120.993 121.921 -0.928 RESID 236 (E): C 176.365 176.365 179.055 -2.690 RESID 236 (E): CA 56.471 56.471 59.406 -2.935 RESID 236 (E): CB 26.050 26.050 29.533 -3.483 RESID 236 (E): H 8.325 8.325 8.327 -0.002 RESID 237 (M): N 118.424 118.424 119.087 -0.663 RESID 237 (M): C 173.979 173.979 178.552 -4.573 RESID 237 (M): CA 57.773 57.773 59.910 -2.137 RESID 237 (M): CB 30.488 30.488 32.904 -2.416 RESID 237 (M): H 8.497 8.497 8.324 0.173 RESID 238 (L): N 115.493 115.493 117.772 -2.279 RESID 238 (L): C 175.229 175.229 178.305 -3.076 RESID 238 (L): CA 53.967 53.967 56.339 -2.372 RESID 238 (L): CB 38.498 38.498 41.386 -2.888 RESID 238 (L): H 8.065 8.065 7.935 0.130 RESID 239 (T): N 115.280 115.280 113.913 1.367 RESID 239 (T): C 172.074 172.074 175.998 -3.924 RESID 239 (T): CA 62.017 62.017 65.472 -3.455 RESID 239 (T): CB 66.183 66.183 68.791 -2.608 RESID 239 (T): H 7.786 7.786 7.680 0.106 RESID 240 (E): N 119.535 119.535 119.996 -0.461 RESID 240 (E): C 174.572 174.572 176.918 -2.346 RESID 240 (E): CA 54.950 54.950 58.638 -3.688 RESID 240 (E): CB 28.573 28.573 30.421 -1.848 RESID 240 (E): H 7.950 7.950 7.871 0.079 RESID 241 (L): N 118.830 118.830 119.549 -0.719 RESID 241 (L): C 173.195 173.195 175.970 -2.775 RESID 241 (L): CA 51.771 51.771 53.441 -1.670 RESID 241 (L): CB 39.853 39.853 44.493 -4.641 RESID 241 (L): H 8.200 8.200 7.909 0.291 RESID 242 (V): N 125.438 125.438 123.516 1.922 RESID 242 (V): C 174.010 174.010 175.308 -1.298 RESID 242 (V): CA 56.878 56.878 62.037 -5.159 RESID 242 (V): CB 29.360 29.360 31.850 -2.490 RESID 242 (V): H 8.681 8.681 8.629 0.052 RESID 243 (P): C 174.062 174.062 177.013 -2.951 RESID 243 (P): CA 63.189 63.189 65.665 -2.476 RESID 243 (P): CB 28.862 28.862 31.800 -2.938 RESID 244 (T): N 100.600 100.600 105.355 -4.755 RESID 244 (T): C 171.681 171.681 175.302 -3.621 RESID 244 (T): CA 59.255 59.255 63.736 -4.481 RESID 244 (T): CB 65.590 65.590 68.232 -2.642 RESID 244 (T): H 6.989 6.989 8.115 -1.126 RESID 245 (Q): N 119.040 119.040 118.820 0.220 RESID 245 (Q): C 172.144 172.144 175.914 -3.770 RESID 245 (Q): CA 51.589 51.589 55.297 -3.708 RESID 245 (Q): CB 27.300 27.300 29.910 -2.610 RESID 245 (Q): H 7.760 7.760 7.699 0.061 RESID 246 (A): N 124.145 124.145 123.360 0.785 RESID 246 (A): C 173.618 173.618 177.570 -3.952 RESID 246 (A): CA 49.243 49.243 52.986 -3.743 RESID 246 (A): CB 16.319 16.319 19.341 -3.022 RESID 246 (A): H 7.396 7.396 7.606 -0.210 RESID 247 (E): N 124.137 124.137 123.466 0.671 RESID 247 (E): C 172.922 172.922 176.530 -3.608 RESID 247 (E): CA 51.813 51.813 54.758 -2.945 RESID 247 (E): CB 25.936 25.936 29.093 -3.157 RESID 247 (E): H 9.570 9.570 8.341 1.229 RESID 248 (P): C 175.691 175.691 177.764 -2.073 RESID 248 (P): CA 63.398 63.398 66.368 -2.970 RESID 248 (P): CB 28.855 28.855 31.737 -2.882 RESID 249 (A): N 118.344 118.344 119.650 -1.306 RESID 249 (A): C 178.040 178.040 179.160 -1.120 RESID 249 (A): CA 52.281 52.281 55.090 -2.809 RESID 249 (A): CB 15.317 15.317 17.740 -2.423 RESID 249 (A): H 8.887 8.887 8.538 0.349 RESID 250 (D): N 118.303 118.303 119.268 -0.965 RESID 250 (D): C 174.875 174.875 178.731 -3.856 RESID 250 (D): CA 53.880 53.880 57.168 -3.288 RESID 250 (D): CB 38.062 38.062 40.176 -2.114 RESID 250 (D): H 7.302 7.302 8.340 -1.038 RESID 251 (L): N 119.787 119.787 120.256 -0.469 RESID 251 (L): C 176.701 176.701 179.073 -2.372 RESID 251 (L): CA 54.573 54.573 58.215 -3.642 RESID 251 (L): CB 37.799 37.799 41.816 -4.016 RESID 251 (L): H 7.909 7.909 8.443 -0.534 RESID 252 (E): N 120.267 120.267 120.062 0.205 RESID 252 (E): C 175.517 175.517 179.306 -3.789 RESID 252 (E): CA 56.046 56.046 59.705 -3.659 RESID 252 (E): CB 25.980 25.980 29.535 -3.555 RESID 252 (E): H 8.501 8.501 8.157 0.344 RESID 253 (L): N 121.018 121.018 120.526 0.492 RESID 253 (L): C 175.463 175.463 179.379 -3.916 RESID 253 (L): CA 54.798 54.798 57.905 -3.107 RESID 253 (L): CB 37.980 37.980 41.845 -3.865 RESID 253 (L): H 7.546 7.546 8.196 -0.650 RESID 254 (L): N 119.271 119.271 118.986 0.285 RESID 254 (L): C 175.535 175.535 179.401 -3.866 RESID 254 (L): CA 55.245 55.245 58.052 -2.807 RESID 254 (L): CB 39.127 39.127 41.493 -2.366 RESID 254 (L): H 8.420 8.420 8.487 -0.067 RESID 255 (Q): N 117.933 117.933 119.189 -1.256 RESID 255 (Q): C 176.052 176.052 178.266 -2.214 RESID 255 (Q): CA 55.779 55.779 58.943 -3.164 RESID 255 (Q): CB 25.056 25.056 28.262 -3.207 RESID 255 (Q): H 8.158 8.158 8.540 -0.382 RESID 256 (E): N 120.823 120.823 120.373 0.450 RESID 256 (E): C 177.433 177.433 179.292 -1.859 RESID 256 (E): CA 55.639 55.639 59.453 -3.814 RESID 256 (E): CB 26.331 26.331 29.527 -3.196 RESID 256 (E): H 8.216 8.216 8.099 0.117 RESID 257 (L): N 123.818 123.818 119.947 3.871 RESID 257 (L): C 175.261 175.261 178.636 -3.375 RESID 257 (L): CA 55.548 55.548 57.995 -2.447 RESID 257 (L): CB 39.017 39.017 41.433 -2.416 RESID 257 (L): H 9.221 9.221 8.446 0.775 RESID 258 (N): N 119.504 119.504 117.745 1.759 RESID 258 (N): C 173.052 173.052 177.621 -4.569 RESID 258 (N): CA 55.145 55.145 56.553 -1.408 RESID 258 (N): CB 35.879 35.879 38.743 -2.864 RESID 258 (N): H 8.840 8.840 8.344 0.496 RESID 259 (R): N 117.032 117.032 119.951 -2.919 RESID 259 (R): C 176.967 176.967 178.769 -1.802 RESID 259 (R): CA 57.059 57.059 60.110 -3.051 RESID 259 (R): CB 27.532 27.532 30.237 -2.705 RESID 259 (R): H 8.217 8.217 8.338 -0.121 RESID 260 (T): N 116.860 116.860 116.540 0.320 RESID 260 (T): C 174.260 174.260 176.273 -2.013 RESID 260 (T): CA 63.942 63.942 66.950 -3.008 RESID 260 (T): CB 66.428 66.428 68.467 -2.039 RESID 260 (T): H 8.516 8.516 8.195 0.321 RESID 261 (C): N 119.944 119.944 121.468 -1.524 RESID 261 (C): C 174.424 174.424 176.430 -2.006 RESID 261 (C): CA 61.954 61.954 62.606 -0.652 RESID 261 (C): CB 23.613 23.613 26.563 -2.950 RESID 261 (C): H 9.419 9.419 8.278 1.141 RESID 262 (R): N 122.987 122.987 119.206 3.781 RESID 262 (R): C 176.031 176.031 178.690 -2.659 RESID 262 (R): CA 56.406 56.406 59.480 -3.074 RESID 262 (R): CB 26.096 26.096 30.028 -3.932 RESID 262 (R): H 8.858 8.858 8.284 0.574 RESID 263 (A): N 124.452 124.452 122.063 2.389 RESID 263 (A): C 178.320 178.320 179.918 -1.598 RESID 263 (A): CA 52.209 52.209 54.991 -2.782 RESID 263 (A): CB 14.774 14.774 18.399 -3.625 RESID 263 (A): H 7.541 7.541 8.026 -0.485 RESID 264 (M): N 118.621 118.621 117.407 1.214 RESID 264 (M): C 174.346 174.346 178.864 -4.518 RESID 264 (M): CA 57.217 57.217 59.026 -1.810 RESID 264 (M): CB 29.131 29.131 32.789 -3.658 RESID 264 (M): H 9.019 9.019 8.083 0.936 RESID 265 (Q): N 119.286 119.286 119.362 -0.076 RESID 265 (Q): C 173.685 173.685 178.594 -4.909 RESID 265 (Q): CA 56.680 56.680 59.276 -2.596 RESID 265 (Q): CB 25.289 25.289 28.429 -3.140 RESID 265 (Q): H 9.002 9.002 8.516 0.486 RESID 266 (Q): N 117.191 117.191 118.703 -1.512 RESID 266 (Q): C 175.243 175.243 178.402 -3.159 RESID 266 (Q): CA 56.238 56.238 58.881 -2.643 RESID 266 (Q): CB 24.736 24.736 28.424 -3.688 RESID 266 (Q): H 7.659 7.659 8.227 -0.568 RESID 267 (R): N 115.138 115.138 118.949 -3.811 RESID 267 (R): C 176.405 176.405 179.184 -2.779 RESID 267 (R): CA 55.376 55.376 59.041 -3.665 RESID 267 (R): CB 26.969 26.969 30.335 -3.366 RESID 267 (R): H 7.364 7.364 7.389 -0.025 RESID 268 (V): N 122.369 122.369 121.479 0.890 RESID 268 (V): C 173.947 173.947 177.277 -3.330 RESID 268 (V): CA 64.595 64.595 66.672 -2.077 RESID 268 (V): CB 28.647 28.647 31.726 -3.079 RESID 268 (V): H 8.437 8.437 8.068 0.369 RESID 269 (L): N 117.363 117.363 118.604 -1.241 RESID 269 (L): C 177.233 177.233 178.144 -0.911 RESID 269 (L): CA 54.760 54.760 57.184 -2.424 RESID 269 (L): CB 38.563 38.563 41.743 -3.180 RESID 269 (L): H 8.467 8.467 8.139 0.328 RESID 270 (E): N 116.861 116.861 117.644 -0.783 RESID 270 (E): C 175.279 175.279 176.782 -1.503 RESID 270 (E): CA 55.082 55.082 56.983 -1.901 RESID 270 (E): CB 27.296 27.296 30.564 -3.268 RESID 270 (E): H 7.785 7.785 8.045 -0.260 RESID 271 (L): N 121.119 121.119 119.580 1.539 RESID 271 (L): C 175.019 175.019 178.973 -3.954 RESID 271 (L): CA 53.793 53.793 56.523 -2.730 RESID 271 (L): CB 39.961 39.961 43.426 -3.466 RESID 271 (L): H 7.873 7.873 7.713 0.160 RESID 272 (I): N 116.835 116.835 121.052 -4.217 RESID 272 (I): C 171.912 171.912 175.310 -3.398 RESID 272 (I): CA 65.106 65.106 67.485 -2.379 RESID 272 (I): CB 33.960 33.960 35.413 -1.453 RESID 272 (I): H 7.517 7.517 8.253 -0.736 RESID 273 (P): C 174.358 174.358 177.433 -3.075 RESID 273 (P): CA 61.682 61.682 65.099 -3.417 RESID 273 (P): CB 28.405 28.405 31.218 -2.813 RESID 274 (Q): N 113.973 113.973 114.194 -0.221 RESID 274 (Q): C 172.799 172.799 175.782 -2.983 RESID 274 (Q): CA 52.980 52.980 55.244 -2.264 RESID 274 (Q): CB 27.888 27.888 29.251 -1.363 RESID 274 (Q): H 7.970 7.970 7.744 0.226 RESID 275 (I): N 117.568 117.568 121.875 -4.307 RESID 275 (I): C 171.154 171.154 174.988 -3.834 RESID 275 (I): CB 35.427 35.427 35.796 -0.369 RESID 275 (I): H 7.324 7.324 7.631 -0.307 RESID 279 (Q): C 175.243 175.243 175.244 -0.001 RESID 279 (Q): CB 24.649 24.649 30.427 -5.778 RESID 280 (L): N 119.791 119.791 123.414 -3.623 RESID 280 (L): CA 53.856 53.856 55.053 -1.197 RESID 280 (L): CB 38.819 38.819 43.262 -4.443 RESID 280 (L): H 8.403 8.403 8.647 -0.244 RESID 281 (T): C 172.098 172.098 176.671 -4.573 RESID 281 (T): CA 65.090 65.090 67.342 -2.252 RESID 282 (E): N 119.449 119.449 120.689 -1.240 RESID 282 (E): C 175.603 175.603 178.755 -3.152 RESID 282 (E): CA 56.717 56.717 60.175 -3.458 RESID 282 (E): CB 25.944 25.944 29.300 -3.356 RESID 282 (E): H 7.694 7.694 8.762 -1.068 RESID 283 (E): N 118.293 118.293 118.577 -0.284 RESID 283 (E): C 176.332 176.332 179.037 -2.705 RESID 283 (E): CA 56.514 56.514 59.201 -2.687 RESID 283 (E): CB 26.038 26.038 29.379 -3.341 RESID 283 (E): H 7.737 7.737 8.476 -0.739 RESID 284 (L): N 120.001 120.001 120.345 -0.344 RESID 284 (L): C 175.288 175.288 179.088 -3.800 RESID 284 (L): CA 55.205 55.205 58.142 -2.937 RESID 284 (L): CB 38.787 38.787 41.716 -2.929 RESID 284 (L): H 8.517 8.517 8.334 0.183 RESID 285 (L): N 119.212 119.212 119.480 -0.268 RESID 285 (L): C 177.226 177.226 179.276 -2.050 RESID 285 (L): CA 55.113 55.113 58.052 -2.939 RESID 285 (L): CB 38.109 38.109 41.567 -3.458 RESID 285 (L): H 8.235 8.235 8.351 -0.116 RESID 286 (I): N 121.614 121.614 119.980 1.634 RESID 286 (I): C 175.258 175.258 178.245 -2.987 RESID 286 (I): CA 61.672 61.672 65.846 -4.174 RESID 286 (I): CB 35.367 35.367 37.693 -2.326 RESID 286 (I): H 7.897 7.897 7.957 -0.060 RESID 287 (V): N 120.630 120.630 120.607 0.023 RESID 287 (V): C 175.059 175.059 177.875 -2.816 RESID 287 (V): CA 63.791 63.791 67.300 -3.509 RESID 287 (V): CB 28.050 28.050 31.456 -3.406 RESID 287 (V): H 8.074 8.074 8.334 -0.260 RESID 288 (N): N 118.024 118.024 117.920 0.104 RESID 288 (N): C 173.553 173.553 177.732 -4.179 RESID 288 (N): CA 54.660 54.660 55.948 -1.288 RESID 288 (N): CB 35.868 35.868 37.648 -1.780 RESID 288 (N): H 8.593 8.593 8.204 0.389 RESID 289 (D): N 119.461 119.461 120.334 -0.873 RESID 289 (D): C 175.722 175.722 178.427 -2.705 RESID 289 (D): CA 54.534 54.534 57.260 -2.726 RESID 289 (D): CB 37.273 37.273 40.258 -2.985 RESID 289 (D): H 8.089 8.089 8.489 -0.400 RESID 290 (N): N 120.079 120.079 118.618 1.461 RESID 290 (N): C 175.732 175.732 177.589 -1.857 RESID 290 (N): CA 52.586 52.586 55.515 -2.929 RESID 290 (N): CB 34.256 34.256 38.279 -4.023 RESID 290 (N): H 8.527 8.527 8.266 0.261 RESID 291 (L): N 123.651 123.651 121.993 1.658 RESID 291 (L): C 172.549 172.549 177.811 -5.262 RESID 291 (L): CA 54.337 54.337 58.113 -3.776 RESID 291 (L): CB 37.917 37.917 41.533 -3.616 RESID 291 (L): H 8.727 8.727 8.491 0.236 RESID 292 (N): N 115.787 115.787 117.842 -2.055 RESID 292 (N): C 175.649 175.649 177.861 -2.212 RESID 292 (N): CA 53.454 53.454 56.027 -2.573 RESID 292 (N): CB 34.488 34.488 37.612 -3.124 RESID 292 (N): H 8.188 8.188 8.277 -0.089 RESID 293 (N): N 117.369 117.369 119.862 -2.493 RESID 293 (N): C 174.770 174.770 177.854 -3.084 RESID 293 (N): CA 53.773 53.773 56.109 -2.337 RESID 293 (N): CB 35.711 35.711 38.187 -2.476 RESID 293 (N): H 8.170 8.170 8.146 0.024 RESID 294 (V): N 119.429 119.429 120.888 -1.459 RESID 294 (V): C 175.183 175.183 178.029 -2.846 RESID 294 (V): CA 62.763 62.763 66.946 -4.183 RESID 294 (V): CB 28.450 28.450 31.671 -3.221 RESID 294 (V): H 7.971 7.971 8.285 -0.314 RESID 295 (F): N 122.716 122.716 118.603 4.113 RESID 295 (F): C 176.583 176.583 178.632 -2.049 RESID 295 (F): CA 55.778 55.778 60.150 -4.372 RESID 295 (F): CB 33.736 33.736 37.516 -3.780 RESID 295 (F): H 8.283 8.283 7.932 0.351 RESID 296 (L): N 122.248 122.248 119.833 2.415 RESID 296 (L): C 177.263 177.263 179.703 -2.440 RESID 296 (L): CA 55.294 55.294 57.967 -2.673 RESID 296 (L): CB 38.616 38.616 41.782 -3.166 RESID 296 (L): H 7.967 7.967 8.548 -0.581 RESID 297 (R): N 118.949 118.949 117.831 1.118 RESID 297 (R): C 176.485 176.485 178.740 -2.255 RESID 297 (R): CA 56.596 56.596 60.002 -3.406 RESID 297 (R): CB 27.926 27.926 30.253 -2.328 RESID 297 (R): H 7.904 7.904 8.399 -0.495 RESID 298 (H): N 123.600 123.600 120.249 3.351 RESID 298 (H): C 173.310 173.310 177.182 -3.872 RESID 298 (H): CA 56.693 56.693 58.968 -2.276 RESID 298 (H): CB 27.855 27.855 30.370 -2.515 RESID 298 (H): H 9.171 9.171 8.797 0.374 RESID 299 (E): N 120.562 120.562 119.963 0.599 RESID 299 (E): C 176.248 176.248 179.074 -2.826 RESID 299 (E): CA 56.660 56.660 59.843 -3.183 RESID 299 (E): CB 25.956 25.956 29.519 -3.563 RESID 299 (E): H 8.438 8.438 8.464 -0.026 RESID 300 (R): N 118.855 118.855 118.672 0.183 RESID 300 (R): C 174.233 174.233 178.622 -4.389 RESID 300 (R): CA 56.507 56.507 59.650 -3.143 RESID 300 (R): CB 26.951 26.951 30.269 -3.318 RESID 300 (R): H 7.625 7.625 8.164 -0.539 RESID 301 (F): N 121.788 121.788 121.471 0.317 RESID 301 (F): C 174.033 174.033 177.140 -3.107 RESID 301 (F): CA 58.511 58.511 61.515 -3.004 RESID 301 (F): CB 37.233 37.233 39.112 -1.879 RESID 301 (F): H 8.105 8.105 8.440 -0.335 RESID 302 (E): N 118.112 118.112 118.667 -0.555 RESID 302 (E): C 176.598 176.598 179.395 -2.797 RESID 302 (E): CA 55.181 55.181 59.554 -4.373 RESID 302 (E): CB 27.261 27.261 28.875 -1.614 RESID 302 (E): H 8.614 8.614 8.596 0.018 RESID 303 (R): N 121.081 121.081 119.948 1.133 RESID 303 (R): C 175.930 175.930 178.883 -2.953 RESID 303 (R): CA 56.460 56.460 59.369 -2.909 RESID 303 (R): CB 26.617 26.617 30.076 -3.459 RESID 303 (R): H 8.012 8.012 8.143 -0.131 RESID 304 (F): N 118.594 118.594 118.046 0.548 RESID 304 (F): C 175.389 175.389 178.159 -2.770 RESID 304 (F): CA 56.578 56.578 61.343 -4.765 RESID 304 (F): CB 35.585 35.585 38.622 -3.037 RESID 304 (F): H 8.012 8.012 8.102 -0.090 RESID 305 (R): N 119.679 119.679 119.567 0.112 RESID 305 (R): C 174.217 174.217 177.898 -3.681 RESID 305 (R): CA 56.212 56.212 58.896 -2.684 RESID 305 (R): CB 28.037 28.037 30.210 -2.173 RESID 305 (R): H 8.398 8.398 8.042 0.356 RESID 306 (T): N 106.943 106.943 108.602 -1.659 RESID 306 (T): C 172.481 172.481 175.713 -3.232 RESID 306 (T): CA 58.879 58.879 62.496 -3.617 RESID 306 (T): CB 66.999 66.999 69.623 -2.624 RESID 306 (T): H 7.861 7.861 7.927 -0.066 RESID 307 (G): N 110.589 110.589 110.620 -0.031 RESID 307 (G): CA 42.848 42.848 45.189 -2.341 RESID 307 (G): H 7.812 7.812 7.878 -0.066 RESID 308 (Q): N 120.087 120.087 119.038 1.049 RESID 308 (Q): CA 52.420 52.420 53.951 -1.531 RESID 308 (Q): CB 26.559 26.559 30.651 -4.092 RESID 308 (Q): H 8.107 8.107 8.177 -0.070 N HA C CA CB H RESID 217 (I): 1.289 ----- -2.899 -1.469 -2.893 -0.167 RESID 218 (G): -1.531 ----- -1.615 -2.963 ----- 0.130 RESID 219 (K): 1.546 ----- -3.531 -2.890 -2.143 -0.390 RESID 220 (L): -3.045 ----- -1.993 -3.561 -2.719 -0.536 RESID 221 (R): -1.679 ----- -2.672 -2.616 -3.524 0.342 RESID 222 (S): 0.986 ----- -2.515 -3.142 -3.172 -0.120 RESID 223 (E): 2.495 ----- -2.847 -3.169 -4.754 -0.258 RESID 224 (L): 1.588 ----- -2.760 -3.580 -3.185 0.412 RESID 225 (E): -1.291 ----- -2.336 -3.192 -3.766 -0.248 RESID 226 (M): 1.386 ----- -2.737 -3.756 -2.784 -0.457 RESID 227 (V): 0.229 ----- -2.500 -4.366 -2.519 -0.595 RESID 228 (S): -0.281 ----- -2.689 -2.337 ----- 0.311 RESID 229 (G): 1.135 ----- -3.286 -2.660 ----- 0.321 RESID 230 (N): 1.432 ----- -3.762 -3.383 -2.858 -0.219 RESID 231 (V): 3.982 ----- -3.167 -1.846 -2.970 0.029 RESID 232 (R): -0.431 ----- -2.795 -3.012 -3.748 0.413 RESID 233 (V): -0.690 ----- -3.821 -2.063 -3.386 -0.419 RESID 234 (M): 0.555 ----- -4.903 -1.937 -2.266 0.451 RESID 235 (S): -4.244 ----- -2.613 -3.650 -3.142 0.527 RESID 236 (E): -0.928 ----- -2.690 -2.935 -3.483 -0.002 RESID 237 (M): -0.663 ----- -4.573 -2.137 -2.416 0.173 RESID 238 (L): -2.279 ----- -3.076 -2.372 -2.888 0.130 RESID 239 (T): 1.367 ----- -3.924 -3.455 -2.608 0.106 RESID 240 (E): -0.461 ----- -2.346 -3.688 -1.848 0.079 RESID 241 (L): -0.719 ----- -2.775 -1.670 -4.641 0.291 RESID 242 (V): 1.922 ----- -1.298 -5.159 -2.490 0.052 RESID 243 (P): ----- ----- -2.951 -2.476 -2.938 ----- RESID 244 (T): -4.755 ----- -3.621 -4.481 -2.642 -1.126 RESID 245 (Q): 0.220 ----- -3.770 -3.708 -2.610 0.061 RESID 246 (A): 0.785 ----- -3.952 -3.743 -3.022 -0.210 RESID 247 (E): 0.671 ----- -3.608 -2.945 -3.157 1.229 RESID 248 (P): ----- ----- -2.073 -2.970 -2.882 ----- RESID 249 (A): -1.306 ----- -1.120 -2.809 -2.423 0.349 RESID 250 (D): -0.965 ----- -3.856 -3.288 -2.114 -1.038 RESID 251 (L): -0.469 ----- -2.372 -3.642 -4.016 -0.534 RESID 252 (E): 0.205 ----- -3.789 -3.659 -3.555 0.344 RESID 253 (L): 0.492 ----- -3.916 -3.107 -3.865 -0.650 RESID 254 (L): 0.285 ----- -3.866 -2.807 -2.366 -0.067 RESID 255 (Q): -1.256 ----- -2.214 -3.164 -3.207 -0.382 RESID 256 (E): 0.450 ----- -1.859 -3.814 -3.196 0.117 RESID 257 (L): 3.871 ----- -3.375 -2.447 -2.416 0.775 RESID 258 (N): 1.759 ----- -4.569 -1.408 -2.864 0.496 RESID 259 (R): -2.919 ----- -1.802 -3.051 -2.705 -0.121 RESID 260 (T): 0.320 ----- -2.013 -3.008 -2.039 0.321 RESID 261 (C): -1.524 ----- -2.006 -0.652 -2.950 1.141 RESID 262 (R): 3.781 ----- -2.659 -3.074 -3.932 0.574 RESID 263 (A): 2.389 ----- -1.598 -2.782 -3.625 -0.485 RESID 264 (M): 1.214 ----- -4.518 -1.810 -3.658 0.936 RESID 265 (Q): -0.076 ----- -4.909 -2.596 -3.140 0.486 RESID 266 (Q): -1.512 ----- -3.159 -2.643 -3.688 -0.568 RESID 267 (R): -3.811 ----- -2.779 -3.665 -3.366 -0.025 RESID 268 (V): 0.890 ----- -3.330 -2.077 -3.079 0.369 RESID 269 (L): -1.241 ----- -0.911 -2.424 -3.180 0.328 RESID 270 (E): -0.783 ----- -1.503 -1.901 -3.268 -0.260 RESID 271 (L): 1.539 ----- -3.954 -2.730 -3.466 0.160 RESID 272 (I): -4.217 ----- -3.398 -2.379 -1.453 -0.736 RESID 273 (P): ----- ----- -3.075 -3.417 -2.813 ----- RESID 274 (Q): -0.221 ----- -2.983 -2.264 -1.363 0.226 RESID 275 (I): -4.307 ----- -3.834 ----- -0.369 -0.307 RESID 279 (Q): ----- ----- -0.001 ----- -5.778 ----- RESID 280 (L): -3.623 ----- ----- -1.197 -4.443 -0.244 RESID 281 (T): ----- ----- -4.573 -2.252 ----- ----- RESID 282 (E): -1.240 ----- -3.152 -3.458 -3.356 -1.068 RESID 283 (E): -0.284 ----- -2.705 -2.687 -3.341 -0.739 RESID 284 (L): -0.344 ----- -3.800 -2.937 -2.929 0.183 RESID 285 (L): -0.268 ----- -2.050 -2.939 -3.458 -0.116 RESID 286 (I): 1.634 ----- -2.987 -4.174 -2.326 -0.060 RESID 287 (V): 0.023 ----- -2.816 -3.509 -3.406 -0.260 RESID 288 (N): 0.104 ----- -4.179 -1.288 -1.780 0.389 RESID 289 (D): -0.873 ----- -2.705 -2.726 -2.985 -0.400 RESID 290 (N): 1.461 ----- -1.857 -2.929 -4.023 0.261 RESID 291 (L): 1.658 ----- -5.262 -3.776 -3.616 0.236 RESID 292 (N): -2.055 ----- -2.212 -2.573 -3.124 -0.089 RESID 293 (N): -2.493 ----- -3.084 -2.337 -2.476 0.024 RESID 294 (V): -1.459 ----- -2.846 -4.183 -3.221 -0.314 RESID 295 (F): 4.113 ----- -2.049 -4.372 -3.780 0.351 RESID 296 (L): 2.415 ----- -2.440 -2.673 -3.166 -0.581 RESID 297 (R): 1.118 ----- -2.255 -3.406 -2.328 -0.495 RESID 298 (H): 3.351 ----- -3.872 -2.276 -2.515 0.374 RESID 299 (E): 0.599 ----- -2.826 -3.183 -3.563 -0.026 RESID 300 (R): 0.183 ----- -4.389 -3.143 -3.318 -0.539 RESID 301 (F): 0.317 ----- -3.107 -3.004 -1.879 -0.335 RESID 302 (E): -0.555 ----- -2.797 -4.373 -1.614 0.018 RESID 303 (R): 1.133 ----- -2.953 -2.909 -3.459 -0.131 RESID 304 (F): 0.548 ----- -2.770 -4.765 -3.037 -0.090 RESID 305 (R): 0.112 ----- -3.681 -2.684 -2.173 0.356 RESID 306 (T): -1.659 ----- -3.232 -3.617 -2.624 -0.066 RESID 307 (G): -0.031 ----- ----- -2.341 ----- -0.066 RESID 308 (Q): 1.049 ----- ----- -1.531 -4.092 -0.070 DATA CS_STAT_INFO N RMS: 1.874 ppm Count: 85 Average Difference: 0.055 +/- 1.884 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.118 ppm Count: 87 Average Difference: 2.970 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 3.047 ppm Count: 88 Average Difference: 2.934 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 3.105 ppm Count: 85 Average Difference: 3.000 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 85 Average Difference: 0.030 +/- 0.455 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.141 -0.009 RESID 216 (Q): C 175.884 175.884 178.464 -2.580 RESID 216 (Q): CA 55.654 55.654 58.711 -3.057 RESID 216 (Q): CB 26.543 26.543 28.287 -1.744 RESID 216 (Q): H 7.722 7.722 8.704 -0.982 RESID 217 (I): N 120.618 120.618 119.467 1.151 RESID 217 (I): C 174.288 174.288 177.834 -3.546 RESID 217 (I): CA 62.109 62.109 64.948 -2.839 RESID 217 (I): CB 34.606 34.606 37.278 -2.672 RESID 217 (I): H 8.234 8.234 8.260 -0.026 RESID 218 (G): N 106.818 106.818 108.521 -1.703 RESID 218 (G): C 174.294 174.294 176.030 -1.736 RESID 218 (G): CA 44.102 44.102 47.055 -2.953 RESID 218 (G): H 8.290 8.290 8.362 -0.072 RESID 219 (K): N 124.168 124.168 122.839 1.329 RESID 219 (K): C 175.103 175.103 178.912 -3.809 RESID 219 (K): CA 56.597 56.597 59.432 -2.835 RESID 219 (K): CB 30.212 30.212 32.288 -2.076 RESID 219 (K): H 7.673 7.673 7.970 -0.297 RESID 220 (L): N 118.471 118.471 120.041 -1.570 RESID 220 (L): C 176.105 176.105 178.424 -2.319 RESID 220 (L): CA 54.509 54.509 58.409 -3.900 RESID 220 (L): CB 38.992 38.992 41.617 -2.625 RESID 220 (L): H 7.737 7.737 8.264 -0.527 RESID 221 (R): N 117.401 117.401 119.612 -2.211 RESID 221 (R): C 176.196 176.196 178.400 -2.204 RESID 221 (R): CA 57.792 57.792 60.256 -2.464 RESID 221 (R): CB 26.422 26.422 30.151 -3.729 RESID 221 (R): H 8.749 8.749 8.416 0.333 RESID 222 (S): N 116.621 116.621 115.343 1.278 RESID 222 (S): C 174.082 174.082 176.690 -2.608 RESID 222 (S): CA 58.582 58.582 61.661 -3.079 RESID 222 (S): CB 59.867 59.867 63.023 -3.156 RESID 222 (S): H 8.074 8.074 8.085 -0.011 RESID 223 (E): N 124.129 124.129 121.461 2.668 RESID 223 (E): C 176.329 176.329 179.182 -2.853 RESID 223 (E): CA 56.112 56.112 59.342 -3.230 RESID 223 (E): CB 24.713 24.713 29.538 -4.825 RESID 223 (E): H 7.933 7.933 8.111 -0.178 RESID 224 (L): N 121.246 121.246 119.684 1.562 RESID 224 (L): C 176.161 176.161 178.954 -2.793 RESID 224 (L): CA 54.763 54.763 58.153 -3.390 RESID 224 (L): CB 38.424 38.424 41.606 -3.182 RESID 224 (L): H 8.896 8.896 8.629 0.267 RESID 225 (E): N 119.105 119.105 120.660 -1.555 RESID 225 (E): C 176.838 176.838 179.117 -2.279 RESID 225 (E): CA 56.181 56.181 59.395 -3.214 RESID 225 (E): CB 25.904 25.904 29.662 -3.758 RESID 225 (E): H 7.945 7.945 8.219 -0.274 RESID 226 (M): N 119.662 119.662 118.340 1.322 RESID 226 (M): C 176.072 176.072 178.790 -2.718 RESID 226 (M): CA 55.788 55.788 59.601 -3.813 RESID 226 (M): CB 30.023 30.023 32.805 -2.782 RESID 226 (M): H 7.536 7.536 7.946 -0.410 RESID 227 (V): N 119.981 119.981 119.490 0.491 RESID 227 (V): C 175.285 175.285 177.848 -2.563 RESID 227 (V): CA 62.618 62.618 66.949 -4.331 RESID 227 (V): CB 28.816 28.816 31.320 -2.504 RESID 227 (V): H 7.900 7.900 8.409 -0.509 RESID 228 (S): N 115.349 115.349 115.624 -0.275 RESID 228 (S): C 174.318 174.318 177.031 -2.713 RESID 228 (S): CA 59.142 59.142 61.483 -2.341 RESID 228 (S): H 8.856 8.856 8.459 0.397 RESID 229 (G): N 111.327 111.327 110.171 1.156 RESID 229 (G): C 172.592 172.592 175.924 -3.332 RESID 229 (G): CA 44.426 44.426 47.112 -2.686 RESID 229 (G): H 8.597 8.597 8.313 0.284 RESID 230 (N): N 122.800 122.800 121.372 1.428 RESID 230 (N): C 174.260 174.260 178.090 -3.830 RESID 230 (N): CA 52.423 52.423 55.818 -3.394 RESID 230 (N): CB 35.372 35.372 38.311 -2.939 RESID 230 (N): H 7.687 7.687 7.934 -0.247 RESID 231 (V): N 119.849 119.849 116.054 3.795 RESID 231 (V): C 174.278 174.278 177.509 -3.231 RESID 231 (V): CA 63.781 63.781 65.648 -1.867 RESID 231 (V): CB 28.381 28.381 31.476 -3.095 RESID 231 (V): H 8.249 8.249 8.362 -0.113 RESID 232 (R): N 120.982 120.982 121.755 -0.773 RESID 232 (R): C 175.510 175.510 178.536 -3.026 RESID 232 (R): CA 56.964 56.964 59.677 -2.713 RESID 232 (R): CB 26.517 26.517 30.269 -3.752 RESID 232 (R): H 8.298 8.298 8.025 0.273 RESID 233 (V): N 118.982 118.982 119.627 -0.645 RESID 233 (V): C 174.662 174.662 178.498 -3.836 RESID 233 (V): CA 64.349 64.349 66.448 -2.099 RESID 233 (V): CB 28.358 28.358 31.739 -3.381 RESID 233 (V): H 7.689 7.689 8.091 -0.402 RESID 234 (M): N 118.900 118.900 117.789 1.111 RESID 234 (M): C 174.108 174.108 178.781 -4.673 RESID 234 (M): CA 57.603 57.603 59.474 -1.871 RESID 234 (M): CB 30.073 30.073 32.542 -2.469 RESID 234 (M): H 8.504 8.504 8.094 0.410 RESID 235 (S): N 111.867 111.867 115.337 -3.470 RESID 235 (S): C 174.226 174.226 176.964 -2.738 RESID 235 (S): CA 58.325 58.325 61.554 -3.229 RESID 235 (S): CB 60.022 60.022 63.102 -3.080 RESID 235 (S): H 8.875 8.875 8.384 0.491 RESID 236 (E): N 120.993 120.993 122.796 -1.803 RESID 236 (E): C 176.365 176.365 178.975 -2.610 RESID 236 (E): CA 56.471 56.471 59.126 -2.655 RESID 236 (E): CB 26.050 26.050 29.484 -3.434 RESID 236 (E): H 8.325 8.325 8.301 0.024 RESID 237 (M): N 118.424 118.424 119.312 -0.888 RESID 237 (M): C 173.979 173.979 178.579 -4.600 RESID 237 (M): CA 57.773 57.773 59.953 -2.180 RESID 237 (M): CB 30.488 30.488 32.860 -2.372 RESID 237 (M): H 8.497 8.497 8.325 0.172 RESID 238 (L): N 115.493 115.493 117.941 -2.448 RESID 238 (L): C 175.229 175.229 177.940 -2.711 RESID 238 (L): CA 53.967 53.967 56.785 -2.818 RESID 238 (L): CB 38.498 38.498 41.302 -2.804 RESID 238 (L): H 8.065 8.065 7.924 0.141 RESID 239 (T): N 115.280 115.280 113.294 1.986 RESID 239 (T): C 172.074 172.074 175.838 -3.764 RESID 239 (T): CA 62.017 62.017 65.300 -3.283 RESID 239 (T): CB 66.183 66.183 68.864 -2.681 RESID 239 (T): H 7.786 7.786 7.639 0.147 RESID 240 (E): N 119.535 119.535 119.739 -0.204 RESID 240 (E): C 174.572 174.572 176.935 -2.363 RESID 240 (E): CA 54.950 54.950 58.243 -3.293 RESID 240 (E): CB 28.573 28.573 30.258 -1.685 RESID 240 (E): H 7.950 7.950 7.911 0.039 RESID 241 (L): N 118.830 118.830 118.823 0.007 RESID 241 (L): C 173.195 173.195 175.517 -2.322 RESID 241 (L): CA 51.771 51.771 53.753 -1.982 RESID 241 (L): CB 39.853 39.853 43.848 -3.995 RESID 241 (L): H 8.200 8.200 7.900 0.300 RESID 242 (V): N 125.438 125.438 117.867 7.571 RESID 242 (V): C 174.010 174.010 175.573 -1.563 RESID 242 (V): CA 56.878 56.878 59.756 -2.878 RESID 242 (V): CB 29.360 29.360 32.505 -3.145 RESID 242 (V): H 8.681 8.681 8.108 0.573 RESID 243 (P): C 174.062 174.062 177.340 -3.278 RESID 243 (P): CA 63.189 63.189 65.732 -2.543 RESID 243 (P): CB 28.862 28.862 31.836 -2.974 RESID 244 (T): N 100.600 100.600 105.638 -5.038 RESID 244 (T): C 171.681 171.681 174.942 -3.261 RESID 244 (T): CA 59.255 59.255 63.596 -4.341 RESID 244 (T): CB 65.590 65.590 68.376 -2.786 RESID 244 (T): H 6.989 6.989 8.420 -1.431 RESID 245 (Q): N 119.040 119.040 118.580 0.460 RESID 245 (Q): C 172.144 172.144 175.417 -3.273 RESID 245 (Q): CA 51.589 51.589 54.906 -3.317 RESID 245 (Q): CB 27.300 27.300 30.511 -3.211 RESID 245 (Q): H 7.760 7.760 7.670 0.090 RESID 246 (A): N 124.145 124.145 122.936 1.209 RESID 246 (A): C 173.618 173.618 177.050 -3.432 RESID 246 (A): CA 49.243 49.243 52.323 -3.080 RESID 246 (A): CB 16.319 16.319 19.567 -3.248 RESID 246 (A): H 7.396 7.396 7.544 -0.148 RESID 247 (E): N 124.137 124.137 124.049 0.088 RESID 247 (E): C 172.922 172.922 176.561 -3.639 RESID 247 (E): CA 51.813 51.813 54.736 -2.923 RESID 247 (E): CB 25.936 25.936 30.302 -4.366 RESID 247 (E): H 9.570 9.570 8.649 0.921 RESID 248 (P): C 175.691 175.691 177.833 -2.142 RESID 248 (P): CA 63.398 63.398 66.011 -2.613 RESID 248 (P): CB 28.855 28.855 31.501 -2.646 RESID 249 (A): N 118.344 118.344 119.177 -0.833 RESID 249 (A): C 178.040 178.040 179.650 -1.610 RESID 249 (A): CA 52.281 52.281 55.133 -2.852 RESID 249 (A): CB 15.317 15.317 17.826 -2.509 RESID 249 (A): H 8.887 8.887 8.310 0.577 RESID 250 (D): N 118.303 118.303 119.523 -1.220 RESID 250 (D): C 174.875 174.875 178.718 -3.843 RESID 250 (D): CA 53.880 53.880 57.230 -3.350 RESID 250 (D): CB 38.062 38.062 40.237 -2.175 RESID 250 (D): H 7.302 7.302 7.548 -0.246 RESID 251 (L): N 119.787 119.787 120.392 -0.605 RESID 251 (L): C 176.701 176.701 179.041 -2.340 RESID 251 (L): CA 54.573 54.573 58.265 -3.692 RESID 251 (L): CB 37.799 37.799 41.816 -4.017 RESID 251 (L): H 7.909 7.909 8.463 -0.554 RESID 252 (E): N 120.267 120.267 119.809 0.458 RESID 252 (E): C 175.517 175.517 179.197 -3.680 RESID 252 (E): CA 56.046 56.046 59.587 -3.541 RESID 252 (E): CB 25.980 25.980 29.547 -3.567 RESID 252 (E): H 8.501 8.501 8.159 0.342 RESID 253 (L): N 121.018 121.018 122.140 -1.122 RESID 253 (L): C 175.463 175.463 178.567 -3.104 RESID 253 (L): CA 54.798 54.798 57.831 -3.033 RESID 253 (L): CB 37.980 37.980 41.878 -3.898 RESID 253 (L): H 7.546 7.546 8.017 -0.471 RESID 254 (L): N 119.271 119.271 118.991 0.280 RESID 254 (L): C 175.535 175.535 179.385 -3.850 RESID 254 (L): CA 55.245 55.245 58.183 -2.938 RESID 254 (L): CB 39.127 39.127 41.373 -2.245 RESID 254 (L): H 8.420 8.420 8.472 -0.052 RESID 255 (Q): N 117.933 117.933 119.133 -1.200 RESID 255 (Q): C 176.052 176.052 178.296 -2.244 RESID 255 (Q): CA 55.779 55.779 58.932 -3.153 RESID 255 (Q): CB 25.056 25.056 28.283 -3.227 RESID 255 (Q): H 8.158 8.158 8.522 -0.364 RESID 256 (E): N 120.823 120.823 120.505 0.318 RESID 256 (E): C 177.433 177.433 179.348 -1.915 RESID 256 (E): CA 55.639 55.639 59.482 -3.843 RESID 256 (E): CB 26.331 26.331 29.546 -3.215 RESID 256 (E): H 8.216 8.216 8.149 0.067 RESID 257 (L): N 123.818 123.818 119.942 3.876 RESID 257 (L): C 175.261 175.261 178.775 -3.514 RESID 257 (L): CA 55.548 55.548 57.916 -2.368 RESID 257 (L): CB 39.017 39.017 41.533 -2.516 RESID 257 (L): H 9.221 9.221 8.541 0.680 RESID 258 (N): N 119.504 119.504 117.704 1.800 RESID 258 (N): C 173.052 173.052 177.839 -4.787 RESID 258 (N): CA 55.145 55.145 56.048 -0.903 RESID 258 (N): CB 35.879 35.879 38.592 -2.713 RESID 258 (N): H 8.840 8.840 8.311 0.529 RESID 259 (R): N 117.032 117.032 119.453 -2.421 RESID 259 (R): C 176.967 176.967 178.739 -1.772 RESID 259 (R): CA 57.059 57.059 60.038 -2.979 RESID 259 (R): CB 27.532 27.532 30.188 -2.656 RESID 259 (R): H 8.217 8.217 8.374 -0.157 RESID 260 (T): N 116.860 116.860 117.201 -0.341 RESID 260 (T): C 174.260 174.260 176.364 -2.104 RESID 260 (T): CA 63.942 63.942 67.354 -3.412 RESID 260 (T): CB 66.428 66.428 68.605 -2.177 RESID 260 (T): H 8.516 8.516 8.425 0.091 RESID 261 (C): N 119.944 119.944 118.732 1.212 RESID 261 (C): C 174.424 174.424 176.517 -2.093 RESID 261 (C): CA 61.954 61.954 60.258 1.696 RESID 261 (C): CB 23.613 23.613 27.186 -3.574 RESID 261 (C): H 9.419 9.419 8.170 1.249 RESID 262 (R): N 122.987 122.987 123.280 -0.293 RESID 262 (R): C 176.031 176.031 177.796 -1.765 RESID 262 (R): CA 56.406 56.406 59.463 -3.057 RESID 262 (R): CB 26.096 26.096 30.134 -4.038 RESID 262 (R): H 8.858 8.858 8.258 0.600 RESID 263 (A): N 124.452 124.452 122.042 2.410 RESID 263 (A): C 178.320 178.320 179.960 -1.640 RESID 263 (A): CA 52.209 52.209 54.939 -2.730 RESID 263 (A): CB 14.774 14.774 18.450 -3.676 RESID 263 (A): H 7.541 7.541 8.040 -0.499 RESID 264 (M): N 118.621 118.621 117.800 0.821 RESID 264 (M): C 174.346 174.346 178.444 -4.098 RESID 264 (M): CA 57.217 57.217 59.461 -2.244 RESID 264 (M): CB 29.131 29.131 32.528 -3.397 RESID 264 (M): H 9.019 9.019 8.113 0.906 RESID 265 (Q): N 119.286 119.286 119.600 -0.314 RESID 265 (Q): C 173.685 173.685 178.370 -4.685 RESID 265 (Q): CA 56.680 56.680 59.366 -2.686 RESID 265 (Q): CB 25.289 25.289 28.452 -3.163 RESID 265 (Q): H 9.002 9.002 8.154 0.848 RESID 266 (Q): N 117.191 117.191 118.489 -1.298 RESID 266 (Q): C 175.243 175.243 178.859 -3.616 RESID 266 (Q): CA 56.238 56.238 58.832 -2.594 RESID 266 (Q): CB 24.736 24.736 28.549 -3.813 RESID 266 (Q): H 7.659 7.659 8.170 -0.511 RESID 267 (R): N 115.138 115.138 119.820 -4.682 RESID 267 (R): C 176.405 176.405 179.427 -3.022 RESID 267 (R): CA 55.376 55.376 59.096 -3.720 RESID 267 (R): CB 26.969 26.969 30.284 -3.315 RESID 267 (R): H 7.364 7.364 7.800 -0.436 RESID 268 (V): N 122.369 122.369 121.491 0.878 RESID 268 (V): C 173.947 173.947 177.149 -3.202 RESID 268 (V): CA 64.595 64.595 66.611 -2.016 RESID 268 (V): CB 28.647 28.647 31.761 -3.114 RESID 268 (V): H 8.437 8.437 8.304 0.133 RESID 269 (L): N 117.363 117.363 118.350 -0.987 RESID 269 (L): C 177.233 177.233 178.066 -0.833 RESID 269 (L): CA 54.760 54.760 57.072 -2.312 RESID 269 (L): CB 38.563 38.563 41.594 -3.031 RESID 269 (L): H 8.467 8.467 7.963 0.504 RESID 270 (E): N 116.861 116.861 118.249 -1.388 RESID 270 (E): C 175.279 175.279 177.042 -1.763 RESID 270 (E): CA 55.082 55.082 57.374 -2.292 RESID 270 (E): CB 27.296 27.296 30.398 -3.102 RESID 270 (E): H 7.785 7.785 7.873 -0.088 RESID 271 (L): N 121.119 121.119 119.647 1.472 RESID 271 (L): C 175.019 175.019 179.155 -4.136 RESID 271 (L): CA 53.793 53.793 56.651 -2.858 RESID 271 (L): CB 39.961 39.961 43.138 -3.177 RESID 271 (L): H 7.873 7.873 7.706 0.167 RESID 272 (I): N 116.835 116.835 121.006 -4.171 RESID 272 (I): C 171.912 171.912 175.345 -3.433 RESID 272 (I): CA 65.106 65.106 67.396 -2.290 RESID 272 (I): CB 33.960 33.960 35.361 -1.401 RESID 272 (I): H 7.517 7.517 8.092 -0.575 RESID 273 (P): C 174.358 174.358 177.394 -3.036 RESID 273 (P): CA 61.682 61.682 65.122 -3.440 RESID 273 (P): CB 28.405 28.405 31.288 -2.883 RESID 274 (Q): N 113.973 113.973 114.753 -0.780 RESID 274 (Q): C 172.799 172.799 175.976 -3.177 RESID 274 (Q): CA 52.980 52.980 55.090 -2.110 RESID 274 (Q): CB 27.888 27.888 29.470 -1.582 RESID 274 (Q): H 7.970 7.970 7.620 0.350 RESID 275 (I): N 117.568 117.568 122.347 -4.779 RESID 275 (I): C 171.154 171.154 175.253 -4.099 RESID 275 (I): CB 35.427 35.427 37.948 -2.521 RESID 275 (I): H 7.324 7.324 7.349 -0.025 RESID 279 (Q): C 175.243 175.243 175.050 0.193 RESID 279 (Q): CB 24.649 24.649 31.167 -6.518 RESID 280 (L): N 119.791 119.791 121.346 -1.555 RESID 280 (L): CA 53.856 53.856 55.342 -1.486 RESID 280 (L): CB 38.819 38.819 41.968 -3.149 RESID 280 (L): H 8.403 8.403 8.581 -0.178 RESID 281 (T): C 172.098 172.098 176.489 -4.391 RESID 281 (T): CA 65.090 65.090 67.102 -2.012 RESID 282 (E): N 119.449 119.449 120.523 -1.074 RESID 282 (E): C 175.603 175.603 178.757 -3.154 RESID 282 (E): CA 56.717 56.717 60.085 -3.368 RESID 282 (E): CB 25.944 25.944 29.300 -3.356 RESID 282 (E): H 7.694 7.694 8.733 -1.039 RESID 283 (E): N 118.293 118.293 118.744 -0.451 RESID 283 (E): C 176.332 176.332 179.067 -2.735 RESID 283 (E): CA 56.514 56.514 59.282 -2.768 RESID 283 (E): CB 26.038 26.038 29.370 -3.332 RESID 283 (E): H 7.737 7.737 8.394 -0.657 RESID 284 (L): N 120.001 120.001 119.962 0.039 RESID 284 (L): C 175.288 175.288 179.069 -3.781 RESID 284 (L): CA 55.205 55.205 57.964 -2.759 RESID 284 (L): CB 38.787 38.787 41.745 -2.958 RESID 284 (L): H 8.517 8.517 8.447 0.070 RESID 285 (L): N 119.212 119.212 119.645 -0.433 RESID 285 (L): C 177.226 177.226 179.301 -2.075 RESID 285 (L): CA 55.113 55.113 58.066 -2.953 RESID 285 (L): CB 38.109 38.109 41.526 -3.417 RESID 285 (L): H 8.235 8.235 8.196 0.039 RESID 286 (I): N 121.614 121.614 119.990 1.624 RESID 286 (I): C 175.258 175.258 178.270 -3.012 RESID 286 (I): CA 61.672 61.672 65.832 -4.160 RESID 286 (I): CB 35.367 35.367 37.724 -2.357 RESID 286 (I): H 7.897 7.897 8.175 -0.278 RESID 287 (V): N 120.630 120.630 120.582 0.048 RESID 287 (V): C 175.059 175.059 177.870 -2.811 RESID 287 (V): CA 63.791 63.791 67.282 -3.491 RESID 287 (V): CB 28.050 28.050 31.421 -3.371 RESID 287 (V): H 8.074 8.074 8.108 -0.034 RESID 288 (N): N 118.024 118.024 117.827 0.197 RESID 288 (N): C 173.553 173.553 177.673 -4.120 RESID 288 (N): CA 54.660 54.660 55.889 -1.229 RESID 288 (N): CB 35.868 35.868 37.651 -1.783 RESID 288 (N): H 8.593 8.593 8.064 0.529 RESID 289 (D): N 119.461 119.461 120.307 -0.846 RESID 289 (D): C 175.722 175.722 178.402 -2.680 RESID 289 (D): CA 54.534 54.534 57.191 -2.657 RESID 289 (D): CB 37.273 37.273 40.218 -2.945 RESID 289 (D): H 8.089 8.089 8.539 -0.450 RESID 290 (N): N 120.079 120.079 118.797 1.282 RESID 290 (N): C 175.732 175.732 177.529 -1.797 RESID 290 (N): CA 52.586 52.586 55.635 -3.049 RESID 290 (N): CB 34.256 34.256 38.214 -3.958 RESID 290 (N): H 8.527 8.527 8.396 0.131 RESID 291 (L): N 123.651 123.651 121.828 1.823 RESID 291 (L): C 172.549 172.549 177.844 -5.295 RESID 291 (L): CA 54.337 54.337 58.166 -3.829 RESID 291 (L): CB 37.917 37.917 41.528 -3.611 RESID 291 (L): H 8.727 8.727 8.290 0.437 RESID 292 (N): N 115.787 115.787 117.578 -1.791 RESID 292 (N): C 175.649 175.649 177.864 -2.215 RESID 292 (N): CA 53.454 53.454 55.976 -2.522 RESID 292 (N): CB 34.488 34.488 37.619 -3.131 RESID 292 (N): H 8.188 8.188 8.213 -0.025 RESID 293 (N): N 117.369 117.369 119.851 -2.482 RESID 293 (N): C 174.770 174.770 177.857 -3.087 RESID 293 (N): CA 53.773 53.773 56.082 -2.309 RESID 293 (N): CB 35.711 35.711 38.184 -2.473 RESID 293 (N): H 8.170 8.170 8.267 -0.097 RESID 294 (V): N 119.429 119.429 120.880 -1.451 RESID 294 (V): C 175.183 175.183 178.039 -2.856 RESID 294 (V): CA 62.763 62.763 66.926 -4.163 RESID 294 (V): CB 28.450 28.450 31.625 -3.175 RESID 294 (V): H 7.971 7.971 8.290 -0.319 RESID 295 (F): N 122.716 122.716 118.271 4.445 RESID 295 (F): C 176.583 176.583 178.385 -1.802 RESID 295 (F): CA 55.778 55.778 60.044 -4.266 RESID 295 (F): CB 33.736 33.736 37.483 -3.747 RESID 295 (F): H 8.283 8.283 7.736 0.547 RESID 296 (L): N 122.248 122.248 119.792 2.456 RESID 296 (L): C 177.263 177.263 179.705 -2.442 RESID 296 (L): CA 55.294 55.294 57.934 -2.640 RESID 296 (L): CB 38.616 38.616 41.795 -3.179 RESID 296 (L): H 7.967 7.967 8.518 -0.551 RESID 297 (R): N 118.949 118.949 117.949 1.000 RESID 297 (R): C 176.485 176.485 178.793 -2.308 RESID 297 (R): CA 56.596 56.596 59.960 -3.364 RESID 297 (R): CB 27.926 27.926 30.267 -2.341 RESID 297 (R): H 7.904 7.904 8.468 -0.564 RESID 298 (H): N 123.600 123.600 119.575 4.025 RESID 298 (H): C 173.310 173.310 177.096 -3.786 RESID 298 (H): CA 56.693 56.693 59.698 -3.005 RESID 298 (H): CB 27.855 27.855 29.954 -2.099 RESID 298 (H): H 9.171 9.171 8.753 0.418 RESID 299 (E): N 120.562 120.562 119.701 0.861 RESID 299 (E): C 176.248 176.248 179.063 -2.815 RESID 299 (E): CA 56.660 56.660 59.813 -3.153 RESID 299 (E): CB 25.956 25.956 29.588 -3.632 RESID 299 (E): H 8.438 8.438 8.407 0.031 RESID 300 (R): N 118.855 118.855 118.800 0.055 RESID 300 (R): C 174.233 174.233 178.754 -4.521 RESID 300 (R): CA 56.507 56.507 59.312 -2.805 RESID 300 (R): CB 26.951 26.951 30.223 -3.272 RESID 300 (R): H 7.625 7.625 8.031 -0.406 RESID 301 (F): N 121.788 121.788 121.285 0.503 RESID 301 (F): C 174.033 174.033 176.992 -2.959 RESID 301 (F): CA 58.511 58.511 61.368 -2.857 RESID 301 (F): CB 37.233 37.233 38.949 -1.716 RESID 301 (F): H 8.105 8.105 8.533 -0.428 RESID 302 (E): N 118.112 118.112 118.286 -0.174 RESID 302 (E): C 176.598 176.598 179.310 -2.712 RESID 302 (E): CA 55.181 55.181 59.453 -4.272 RESID 302 (E): CB 27.261 27.261 28.819 -1.558 RESID 302 (E): H 8.614 8.614 8.280 0.334 RESID 303 (R): N 121.081 121.081 119.973 1.108 RESID 303 (R): C 175.930 175.930 178.799 -2.869 RESID 303 (R): CA 56.460 56.460 59.426 -2.966 RESID 303 (R): CB 26.617 26.617 30.068 -3.451 RESID 303 (R): H 8.012 8.012 8.145 -0.133 RESID 304 (F): N 118.594 118.594 118.170 0.424 RESID 304 (F): C 175.389 175.389 178.214 -2.825 RESID 304 (F): CA 56.578 56.578 61.203 -4.625 RESID 304 (F): CB 35.585 35.585 38.828 -3.244 RESID 304 (F): H 8.012 8.012 8.089 -0.077 RESID 305 (R): N 119.679 119.679 119.169 0.510 RESID 305 (R): C 174.217 174.217 177.542 -3.325 RESID 305 (R): CA 56.212 56.212 58.843 -2.631 RESID 305 (R): CB 28.037 28.037 30.229 -2.192 RESID 305 (R): H 8.398 8.398 8.020 0.378 RESID 306 (T): N 106.943 106.943 108.692 -1.749 RESID 306 (T): C 172.481 172.481 175.503 -3.022 RESID 306 (T): CA 58.879 58.879 62.433 -3.554 RESID 306 (T): CB 66.999 66.999 69.912 -2.913 RESID 306 (T): H 7.861 7.861 7.809 0.052 RESID 307 (G): N 110.589 110.589 110.473 0.116 RESID 307 (G): CA 42.848 42.848 45.310 -2.462 RESID 307 (G): H 7.812 7.812 7.883 -0.071 RESID 308 (Q): N 120.087 120.087 117.725 2.362 RESID 308 (Q): CA 52.420 52.420 54.290 -1.870 RESID 308 (Q): CB 26.559 26.559 29.510 -2.951 RESID 308 (Q): H 8.107 8.107 8.536 -0.429 N HA C CA CB H RESID 217 (I): 1.151 ----- -3.546 -2.839 -2.672 -0.026 RESID 218 (G): -1.703 ----- -1.736 -2.953 ----- -0.072 RESID 219 (K): 1.329 ----- -3.809 -2.835 -2.076 -0.297 RESID 220 (L): -1.570 ----- -2.319 -3.900 -2.625 -0.527 RESID 221 (R): -2.211 ----- -2.204 -2.464 -3.729 0.333 RESID 222 (S): 1.278 ----- -2.608 -3.079 -3.156 -0.011 RESID 223 (E): 2.668 ----- -2.853 -3.230 -4.825 -0.178 RESID 224 (L): 1.562 ----- -2.793 -3.390 -3.182 0.267 RESID 225 (E): -1.555 ----- -2.279 -3.214 -3.758 -0.274 RESID 226 (M): 1.322 ----- -2.718 -3.813 -2.782 -0.410 RESID 227 (V): 0.491 ----- -2.563 -4.331 -2.504 -0.509 RESID 228 (S): -0.275 ----- -2.713 -2.341 ----- 0.397 RESID 229 (G): 1.156 ----- -3.332 -2.686 ----- 0.284 RESID 230 (N): 1.428 ----- -3.830 -3.394 -2.939 -0.247 RESID 231 (V): 3.795 ----- -3.231 -1.867 -3.095 -0.113 RESID 232 (R): -0.773 ----- -3.026 -2.713 -3.752 0.273 RESID 233 (V): -0.645 ----- -3.836 -2.099 -3.381 -0.402 RESID 234 (M): 1.111 ----- -4.673 -1.871 -2.469 0.410 RESID 235 (S): -3.470 ----- -2.738 -3.229 -3.080 0.491 RESID 236 (E): -1.803 ----- -2.610 -2.655 -3.434 0.024 RESID 237 (M): -0.888 ----- -4.600 -2.180 -2.372 0.172 RESID 238 (L): -2.448 ----- -2.711 -2.818 -2.804 0.141 RESID 239 (T): 1.986 ----- -3.764 -3.283 -2.681 0.147 RESID 240 (E): -0.204 ----- -2.363 -3.293 -1.685 0.039 RESID 241 (L): 0.007 ----- -2.322 -1.982 -3.995 0.300 RESID 242 (V): 7.571 ----- -1.563 -2.878 -3.145 0.573 RESID 243 (P): ----- ----- -3.278 -2.543 -2.974 ----- RESID 244 (T): -5.038 ----- -3.261 -4.341 -2.786 -1.431 RESID 245 (Q): 0.460 ----- -3.273 -3.317 -3.211 0.090 RESID 246 (A): 1.209 ----- -3.432 -3.080 -3.248 -0.148 RESID 247 (E): 0.088 ----- -3.639 -2.923 -4.366 0.921 RESID 248 (P): ----- ----- -2.142 -2.613 -2.646 ----- RESID 249 (A): -0.833 ----- -1.610 -2.852 -2.509 0.577 RESID 250 (D): -1.220 ----- -3.843 -3.350 -2.175 -0.246 RESID 251 (L): -0.605 ----- -2.340 -3.692 -4.017 -0.554 RESID 252 (E): 0.458 ----- -3.680 -3.541 -3.567 0.342 RESID 253 (L): -1.122 ----- -3.104 -3.033 -3.898 -0.471 RESID 254 (L): 0.280 ----- -3.850 -2.938 -2.245 -0.052 RESID 255 (Q): -1.200 ----- -2.244 -3.153 -3.227 -0.364 RESID 256 (E): 0.318 ----- -1.915 -3.843 -3.215 0.067 RESID 257 (L): 3.876 ----- -3.514 -2.368 -2.516 0.680 RESID 258 (N): 1.800 ----- -4.787 -0.903 -2.713 0.529 RESID 259 (R): -2.421 ----- -1.772 -2.979 -2.656 -0.157 RESID 260 (T): -0.341 ----- -2.104 -3.412 -2.177 0.091 RESID 261 (C): 1.212 ----- -2.093 1.696 -3.574 1.249 RESID 262 (R): -0.293 ----- -1.765 -3.057 -4.038 0.600 RESID 263 (A): 2.410 ----- -1.640 -2.730 -3.676 -0.499 RESID 264 (M): 0.821 ----- -4.098 -2.244 -3.397 0.906 RESID 265 (Q): -0.314 ----- -4.685 -2.686 -3.163 0.848 RESID 266 (Q): -1.298 ----- -3.616 -2.594 -3.813 -0.511 RESID 267 (R): -4.682 ----- -3.022 -3.720 -3.315 -0.436 RESID 268 (V): 0.878 ----- -3.202 -2.016 -3.114 0.133 RESID 269 (L): -0.987 ----- -0.833 -2.312 -3.031 0.504 RESID 270 (E): -1.388 ----- -1.763 -2.292 -3.102 -0.088 RESID 271 (L): 1.472 ----- -4.136 -2.858 -3.177 0.167 RESID 272 (I): -4.171 ----- -3.433 -2.290 -1.401 -0.575 RESID 273 (P): ----- ----- -3.036 -3.440 -2.883 ----- RESID 274 (Q): -0.780 ----- -3.177 -2.110 -1.582 0.350 RESID 275 (I): -4.779 ----- -4.099 ----- -2.521 -0.025 RESID 279 (Q): ----- ----- 0.193 ----- -6.518 ----- RESID 280 (L): -1.555 ----- ----- -1.486 -3.149 -0.178 RESID 281 (T): ----- ----- -4.391 -2.012 ----- ----- RESID 282 (E): -1.074 ----- -3.154 -3.368 -3.356 -1.039 RESID 283 (E): -0.451 ----- -2.735 -2.768 -3.332 -0.657 RESID 284 (L): 0.039 ----- -3.781 -2.759 -2.958 0.070 RESID 285 (L): -0.433 ----- -2.075 -2.953 -3.417 0.039 RESID 286 (I): 1.624 ----- -3.012 -4.160 -2.357 -0.278 RESID 287 (V): 0.048 ----- -2.811 -3.491 -3.371 -0.034 RESID 288 (N): 0.197 ----- -4.120 -1.229 -1.783 0.529 RESID 289 (D): -0.846 ----- -2.680 -2.657 -2.945 -0.450 RESID 290 (N): 1.282 ----- -1.797 -3.049 -3.958 0.131 RESID 291 (L): 1.823 ----- -5.295 -3.829 -3.611 0.437 RESID 292 (N): -1.791 ----- -2.215 -2.522 -3.131 -0.025 RESID 293 (N): -2.482 ----- -3.087 -2.309 -2.473 -0.097 RESID 294 (V): -1.451 ----- -2.856 -4.163 -3.175 -0.319 RESID 295 (F): 4.445 ----- -1.802 -4.266 -3.747 0.547 RESID 296 (L): 2.456 ----- -2.442 -2.640 -3.179 -0.551 RESID 297 (R): 1.000 ----- -2.308 -3.364 -2.341 -0.564 RESID 298 (H): 4.025 ----- -3.786 -3.005 -2.099 0.418 RESID 299 (E): 0.861 ----- -2.815 -3.153 -3.632 0.031 RESID 300 (R): 0.055 ----- -4.521 -2.805 -3.272 -0.406 RESID 301 (F): 0.503 ----- -2.959 -2.857 -1.716 -0.428 RESID 302 (E): -0.174 ----- -2.712 -4.272 -1.558 0.334 RESID 303 (R): 1.108 ----- -2.869 -2.966 -3.451 -0.133 RESID 304 (F): 0.424 ----- -2.825 -4.625 -3.244 -0.077 RESID 305 (R): 0.510 ----- -3.325 -2.631 -2.192 0.378 RESID 306 (T): -1.749 ----- -3.022 -3.554 -2.913 0.052 RESID 307 (G): 0.116 ----- ----- -2.462 ----- -0.071 RESID 308 (Q): 2.362 ----- ----- -1.870 -2.951 -0.429 DATA CS_STAT_INFO N RMS: 2.017 ppm Count: 85 Average Difference: -0.047 +/- 2.029 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.094 ppm Count: 87 Average Difference: 2.953 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 3.000 ppm Count: 88 Average Difference: 2.877 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 3.127 ppm Count: 85 Average Difference: 3.031 +/- 0.771 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 85 Average Difference: 0.006 +/- 0.458 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.747 -0.615 RESID 216 (Q): C 175.884 175.884 178.361 -2.477 RESID 216 (Q): CA 55.654 55.654 58.668 -3.014 RESID 216 (Q): CB 26.543 26.543 28.442 -1.899 RESID 216 (Q): H 7.722 7.722 8.562 -0.840 RESID 217 (I): N 120.618 120.618 119.673 0.945 RESID 217 (I): C 174.288 174.288 177.888 -3.600 RESID 217 (I): CA 62.109 62.109 64.570 -2.461 RESID 217 (I): CB 34.606 34.606 37.195 -2.589 RESID 217 (I): H 8.234 8.234 8.245 -0.011 RESID 218 (G): N 106.818 106.818 108.334 -1.516 RESID 218 (G): C 174.294 174.294 176.133 -1.839 RESID 218 (G): CA 44.102 44.102 47.172 -3.070 RESID 218 (G): H 8.290 8.290 8.447 -0.157 RESID 219 (K): N 124.168 124.168 122.760 1.408 RESID 219 (K): C 175.103 175.103 178.931 -3.828 RESID 219 (K): CA 56.597 56.597 59.409 -2.812 RESID 219 (K): CB 30.212 30.212 32.298 -2.086 RESID 219 (K): H 7.673 7.673 7.862 -0.189 RESID 220 (L): N 118.471 118.471 120.407 -1.936 RESID 220 (L): C 176.105 176.105 178.774 -2.669 RESID 220 (L): CA 54.509 54.509 58.595 -4.086 RESID 220 (L): CB 38.992 38.992 41.726 -2.734 RESID 220 (L): H 7.737 7.737 8.297 -0.560 RESID 221 (R): N 117.401 117.401 118.394 -0.993 RESID 221 (R): C 176.196 176.196 178.909 -2.713 RESID 221 (R): CA 57.792 57.792 60.013 -2.221 RESID 221 (R): CB 26.422 26.422 30.149 -3.727 RESID 221 (R): H 8.749 8.749 8.387 0.362 RESID 222 (S): N 116.621 116.621 115.960 0.661 RESID 222 (S): C 174.082 174.082 176.601 -2.519 RESID 222 (S): CA 58.582 58.582 61.785 -3.203 RESID 222 (S): CB 59.867 59.867 63.067 -3.200 RESID 222 (S): H 8.074 8.074 8.370 -0.296 RESID 223 (E): N 124.129 124.129 121.536 2.593 RESID 223 (E): C 176.329 176.329 179.190 -2.861 RESID 223 (E): CA 56.112 56.112 59.250 -3.138 RESID 223 (E): CB 24.713 24.713 29.515 -4.802 RESID 223 (E): H 7.933 7.933 8.224 -0.291 RESID 224 (L): N 121.246 121.246 119.533 1.713 RESID 224 (L): C 176.161 176.161 178.947 -2.786 RESID 224 (L): CA 54.763 54.763 58.062 -3.299 RESID 224 (L): CB 38.424 38.424 41.591 -3.167 RESID 224 (L): H 8.896 8.896 8.352 0.544 RESID 225 (E): N 119.105 119.105 120.778 -1.673 RESID 225 (E): C 176.838 176.838 179.114 -2.276 RESID 225 (E): CA 56.181 56.181 59.369 -3.188 RESID 225 (E): CB 25.904 25.904 29.672 -3.768 RESID 225 (E): H 7.945 7.945 8.315 -0.370 RESID 226 (M): N 119.662 119.662 118.384 1.278 RESID 226 (M): C 176.072 176.072 178.819 -2.747 RESID 226 (M): CA 55.788 55.788 59.571 -3.783 RESID 226 (M): CB 30.023 30.023 32.811 -2.788 RESID 226 (M): H 7.536 7.536 8.011 -0.475 RESID 227 (V): N 119.981 119.981 119.550 0.431 RESID 227 (V): C 175.285 175.285 178.007 -2.722 RESID 227 (V): CA 62.618 62.618 66.644 -4.026 RESID 227 (V): CB 28.816 28.816 31.424 -2.608 RESID 227 (V): H 7.900 7.900 8.396 -0.496 RESID 228 (S): N 115.349 115.349 115.827 -0.478 RESID 228 (S): C 174.318 174.318 177.033 -2.715 RESID 228 (S): CA 59.142 59.142 61.499 -2.357 RESID 228 (S): H 8.856 8.856 8.468 0.388 RESID 229 (G): N 111.327 111.327 110.104 1.223 RESID 229 (G): C 172.592 172.592 175.898 -3.306 RESID 229 (G): CA 44.426 44.426 47.065 -2.639 RESID 229 (G): H 8.597 8.597 8.288 0.309 RESID 230 (N): N 122.800 122.800 121.408 1.392 RESID 230 (N): C 174.260 174.260 178.084 -3.824 RESID 230 (N): CA 52.423 52.423 55.787 -3.364 RESID 230 (N): CB 35.372 35.372 38.329 -2.957 RESID 230 (N): H 7.687 7.687 7.933 -0.246 RESID 231 (V): N 119.849 119.849 116.482 3.367 RESID 231 (V): C 174.278 174.278 177.473 -3.195 RESID 231 (V): CA 63.781 63.781 65.862 -2.081 RESID 231 (V): CB 28.381 28.381 31.564 -3.183 RESID 231 (V): H 8.249 8.249 8.557 -0.308 RESID 232 (R): N 120.982 120.982 121.673 -0.691 RESID 232 (R): C 175.510 175.510 178.528 -3.018 RESID 232 (R): CA 56.964 56.964 59.622 -2.658 RESID 232 (R): CB 26.517 26.517 30.258 -3.741 RESID 232 (R): H 8.298 8.298 7.882 0.416 RESID 233 (V): N 118.982 118.982 119.839 -0.857 RESID 233 (V): C 174.662 174.662 178.423 -3.761 RESID 233 (V): CA 64.349 64.349 66.405 -2.056 RESID 233 (V): CB 28.358 28.358 31.711 -3.353 RESID 233 (V): H 7.689 7.689 8.110 -0.421 RESID 234 (M): N 118.900 118.900 118.203 0.697 RESID 234 (M): C 174.108 174.108 178.262 -4.154 RESID 234 (M): CA 57.603 57.603 59.572 -1.969 RESID 234 (M): CB 30.073 30.073 31.810 -1.737 RESID 234 (M): H 8.504 8.504 8.159 0.345 RESID 235 (S): N 111.867 111.867 114.906 -3.039 RESID 235 (S): C 174.226 174.226 176.878 -2.652 RESID 235 (S): CA 58.325 58.325 61.436 -3.111 RESID 235 (S): CB 60.022 60.022 63.002 -2.980 RESID 235 (S): H 8.875 8.875 8.239 0.636 RESID 236 (E): N 120.993 120.993 122.643 -1.650 RESID 236 (E): C 176.365 176.365 178.714 -2.349 RESID 236 (E): CA 56.471 56.471 58.804 -2.333 RESID 236 (E): CB 26.050 26.050 29.480 -3.430 RESID 236 (E): H 8.325 8.325 8.281 0.044 RESID 237 (M): N 118.424 118.424 120.897 -2.473 RESID 237 (M): C 173.979 173.979 177.523 -3.544 RESID 237 (M): CA 57.773 57.773 58.529 -0.756 RESID 237 (M): CB 30.488 30.488 32.440 -1.952 RESID 237 (M): H 8.497 8.497 8.334 0.163 RESID 238 (L): N 115.493 115.493 116.065 -0.572 RESID 238 (L): C 175.229 175.229 178.211 -2.982 RESID 238 (L): CA 53.967 53.967 55.736 -1.768 RESID 238 (L): CB 38.498 38.498 41.226 -2.728 RESID 238 (L): H 8.065 8.065 7.512 0.553 RESID 239 (T): N 115.280 115.280 113.983 1.297 RESID 239 (T): C 172.074 172.074 175.915 -3.841 RESID 239 (T): CA 62.017 62.017 65.432 -3.415 RESID 239 (T): CB 66.183 66.183 68.788 -2.605 RESID 239 (T): H 7.786 7.786 7.521 0.265 RESID 240 (E): N 119.535 119.535 119.696 -0.161 RESID 240 (E): C 174.572 174.572 176.939 -2.367 RESID 240 (E): CA 54.950 54.950 58.340 -3.390 RESID 240 (E): CB 28.573 28.573 30.505 -1.932 RESID 240 (E): H 7.950 7.950 7.854 0.096 RESID 241 (L): N 118.830 118.830 119.983 -1.153 RESID 241 (L): C 173.195 173.195 176.178 -2.983 RESID 241 (L): CA 51.771 51.771 53.599 -1.828 RESID 241 (L): CB 39.853 39.853 44.111 -4.258 RESID 241 (L): H 8.200 8.200 7.971 0.229 RESID 242 (V): N 125.438 125.438 123.617 1.821 RESID 242 (V): C 174.010 174.010 175.679 -1.669 RESID 242 (V): CA 56.878 56.878 62.085 -5.207 RESID 242 (V): CB 29.360 29.360 31.697 -2.337 RESID 242 (V): H 8.681 8.681 8.601 0.080 RESID 243 (P): C 174.062 174.062 178.121 -4.059 RESID 243 (P): CA 63.189 63.189 65.909 -2.720 RESID 243 (P): CB 28.862 28.862 31.560 -2.698 RESID 244 (T): N 100.600 100.600 107.460 -6.860 RESID 244 (T): C 171.681 171.681 175.195 -3.514 RESID 244 (T): CA 59.255 59.255 64.332 -5.077 RESID 244 (T): CB 65.590 65.590 68.172 -2.582 RESID 244 (T): H 6.989 6.989 8.364 -1.375 RESID 245 (Q): N 119.040 119.040 118.518 0.522 RESID 245 (Q): C 172.144 172.144 175.200 -3.056 RESID 245 (Q): CA 51.589 51.589 54.690 -3.100 RESID 245 (Q): CB 27.300 27.300 29.930 -2.630 RESID 245 (Q): H 7.760 7.760 7.648 0.112 RESID 246 (A): N 124.145 124.145 122.791 1.354 RESID 246 (A): C 173.618 173.618 177.205 -3.587 RESID 246 (A): CA 49.243 49.243 52.372 -3.129 RESID 246 (A): CB 16.319 16.319 19.686 -3.366 RESID 246 (A): H 7.396 7.396 7.163 0.233 RESID 247 (E): N 124.137 124.137 124.743 -0.606 RESID 247 (E): C 172.922 172.922 176.561 -3.639 RESID 247 (E): CA 51.813 51.813 54.355 -2.542 RESID 247 (E): CB 25.936 25.936 30.417 -4.481 RESID 247 (E): H 9.570 9.570 8.640 0.930 RESID 248 (P): C 175.691 175.691 177.866 -2.175 RESID 248 (P): CA 63.398 63.398 65.990 -2.592 RESID 248 (P): CB 28.855 28.855 31.488 -2.633 RESID 249 (A): N 118.344 118.344 119.877 -1.533 RESID 249 (A): C 178.040 178.040 179.585 -1.545 RESID 249 (A): CA 52.281 52.281 55.144 -2.863 RESID 249 (A): CB 15.317 15.317 17.554 -2.237 RESID 249 (A): H 8.887 8.887 8.373 0.514 RESID 250 (D): N 118.303 118.303 119.114 -0.811 RESID 250 (D): C 174.875 174.875 178.657 -3.782 RESID 250 (D): CA 53.880 53.880 56.891 -3.011 RESID 250 (D): CB 38.062 38.062 40.158 -2.096 RESID 250 (D): H 7.302 7.302 8.308 -1.006 RESID 251 (L): N 119.787 119.787 120.332 -0.545 RESID 251 (L): C 176.701 176.701 179.052 -2.351 RESID 251 (L): CA 54.573 54.573 58.276 -3.703 RESID 251 (L): CB 37.799 37.799 41.814 -4.015 RESID 251 (L): H 7.909 7.909 8.440 -0.531 RESID 252 (E): N 120.267 120.267 119.721 0.546 RESID 252 (E): C 175.517 175.517 179.200 -3.683 RESID 252 (E): CA 56.046 56.046 59.560 -3.514 RESID 252 (E): CB 25.980 25.980 29.549 -3.570 RESID 252 (E): H 8.501 8.501 8.214 0.287 RESID 253 (L): N 121.018 121.018 122.183 -1.165 RESID 253 (L): C 175.463 175.463 178.534 -3.071 RESID 253 (L): CA 54.798 54.798 57.880 -3.082 RESID 253 (L): CB 37.980 37.980 41.863 -3.883 RESID 253 (L): H 7.546 7.546 8.060 -0.514 RESID 254 (L): N 119.271 119.271 118.849 0.422 RESID 254 (L): C 175.535 175.535 179.295 -3.760 RESID 254 (L): CA 55.245 55.245 58.110 -2.865 RESID 254 (L): CB 39.127 39.127 41.287 -2.160 RESID 254 (L): H 8.420 8.420 8.380 0.040 RESID 255 (Q): N 117.933 117.933 119.086 -1.153 RESID 255 (Q): C 176.052 176.052 178.321 -2.269 RESID 255 (Q): CA 55.779 55.779 58.952 -3.173 RESID 255 (Q): CB 25.056 25.056 28.291 -3.235 RESID 255 (Q): H 8.158 8.158 8.422 -0.264 RESID 256 (E): N 120.823 120.823 120.423 0.400 RESID 256 (E): C 177.433 177.433 179.369 -1.936 RESID 256 (E): CA 55.639 55.639 59.455 -3.816 RESID 256 (E): CB 26.331 26.331 29.539 -3.208 RESID 256 (E): H 8.216 8.216 8.100 0.116 RESID 257 (L): N 123.818 123.818 120.008 3.810 RESID 257 (L): C 175.261 175.261 178.881 -3.620 RESID 257 (L): CA 55.548 55.548 57.937 -2.389 RESID 257 (L): CB 39.017 39.017 41.562 -2.545 RESID 257 (L): H 9.221 9.221 8.561 0.660 RESID 258 (N): N 119.504 119.504 117.359 2.145 RESID 258 (N): C 173.052 173.052 177.625 -4.573 RESID 258 (N): CA 55.145 55.145 56.389 -1.244 RESID 258 (N): CB 35.879 35.879 38.719 -2.840 RESID 258 (N): H 8.840 8.840 8.348 0.492 RESID 259 (R): N 117.032 117.032 119.746 -2.714 RESID 259 (R): C 176.967 176.967 178.741 -1.774 RESID 259 (R): CA 57.059 57.059 60.124 -3.065 RESID 259 (R): CB 27.532 27.532 30.203 -2.671 RESID 259 (R): H 8.217 8.217 8.348 -0.131 RESID 260 (T): N 116.860 116.860 117.481 -0.621 RESID 260 (T): C 174.260 174.260 176.558 -2.298 RESID 260 (T): CA 63.942 63.942 67.120 -3.178 RESID 260 (T): CB 66.428 66.428 68.417 -1.989 RESID 260 (T): H 8.516 8.516 8.341 0.175 RESID 261 (C): N 119.944 119.944 120.274 -0.330 RESID 261 (C): C 174.424 174.424 176.675 -2.251 RESID 261 (C): CA 61.954 61.954 63.101 -1.147 RESID 261 (C): CB 23.613 23.613 26.221 -2.608 RESID 261 (C): H 9.419 9.419 8.374 1.045 RESID 262 (R): N 122.987 122.987 121.556 1.431 RESID 262 (R): C 176.031 176.031 178.326 -2.295 RESID 262 (R): CA 56.406 56.406 59.638 -3.232 RESID 262 (R): CB 26.096 26.096 30.158 -4.062 RESID 262 (R): H 8.858 8.858 8.413 0.445 RESID 263 (A): N 124.452 124.452 121.507 2.945 RESID 263 (A): C 178.320 178.320 180.054 -1.734 RESID 263 (A): CA 52.209 52.209 54.992 -2.783 RESID 263 (A): CB 14.774 14.774 18.440 -3.666 RESID 263 (A): H 7.541 7.541 8.057 -0.516 RESID 264 (M): N 118.621 118.621 117.475 1.146 RESID 264 (M): C 174.346 174.346 178.366 -4.020 RESID 264 (M): CA 57.217 57.217 59.224 -2.006 RESID 264 (M): CB 29.131 29.131 32.582 -3.451 RESID 264 (M): H 9.019 9.019 8.170 0.849 RESID 265 (Q): N 119.286 119.286 120.059 -0.773 RESID 265 (Q): C 173.685 173.685 178.315 -4.630 RESID 265 (Q): CA 56.680 56.680 59.436 -2.756 RESID 265 (Q): CB 25.289 25.289 28.505 -3.216 RESID 265 (Q): H 9.002 9.002 8.395 0.607 RESID 266 (Q): N 117.191 117.191 118.142 -0.951 RESID 266 (Q): C 175.243 175.243 178.848 -3.605 RESID 266 (Q): CA 56.238 56.238 58.833 -2.595 RESID 266 (Q): CB 24.736 24.736 28.474 -3.738 RESID 266 (Q): H 7.659 7.659 8.169 -0.510 RESID 267 (R): N 115.138 115.138 119.528 -4.390 RESID 267 (R): C 176.405 176.405 179.310 -2.905 RESID 267 (R): CA 55.376 55.376 59.085 -3.709 RESID 267 (R): CB 26.969 26.969 30.252 -3.283 RESID 267 (R): H 7.364 7.364 7.395 -0.031 RESID 268 (V): N 122.369 122.369 121.402 0.967 RESID 268 (V): C 173.947 173.947 177.261 -3.314 RESID 268 (V): CA 64.595 64.595 66.584 -1.989 RESID 268 (V): CB 28.647 28.647 31.730 -3.083 RESID 268 (V): H 8.437 8.437 8.068 0.369 RESID 269 (L): N 117.363 117.363 118.675 -1.312 RESID 269 (L): C 177.233 177.233 178.114 -0.881 RESID 269 (L): CA 54.760 54.760 57.135 -2.375 RESID 269 (L): CB 38.563 38.563 41.636 -3.074 RESID 269 (L): H 8.467 8.467 8.156 0.311 RESID 270 (E): N 116.861 116.861 118.215 -1.354 RESID 270 (E): C 175.279 175.279 176.985 -1.706 RESID 270 (E): CA 55.082 55.082 57.434 -2.352 RESID 270 (E): CB 27.296 27.296 30.339 -3.043 RESID 270 (E): H 7.785 7.785 7.893 -0.108 RESID 271 (L): N 121.119 121.119 119.119 2.000 RESID 271 (L): C 175.019 175.019 178.292 -3.273 RESID 271 (L): CA 53.793 53.793 56.512 -2.719 RESID 271 (L): CB 39.961 39.961 43.051 -3.091 RESID 271 (L): H 7.873 7.873 7.715 0.158 RESID 272 (I): N 116.835 116.835 121.003 -4.168 RESID 272 (I): C 171.912 171.912 174.559 -2.647 RESID 272 (I): CA 65.106 65.106 66.751 -1.645 RESID 272 (I): CB 33.960 33.960 35.638 -1.678 RESID 272 (I): H 7.517 7.517 8.030 -0.513 RESID 273 (P): C 174.358 174.358 178.882 -4.524 RESID 273 (P): CA 61.682 61.682 65.379 -3.696 RESID 273 (P): CB 28.405 28.405 31.348 -2.943 RESID 274 (Q): N 113.973 113.973 115.349 -1.376 RESID 274 (Q): C 172.799 172.799 176.893 -4.094 RESID 274 (Q): CA 52.980 52.980 57.056 -4.076 RESID 274 (Q): CB 27.888 27.888 29.616 -1.728 RESID 274 (Q): H 7.970 7.970 7.733 0.237 RESID 275 (I): N 117.568 117.568 120.152 -2.584 RESID 275 (I): C 171.154 171.154 174.520 -3.366 RESID 275 (I): CB 35.427 35.427 35.450 -0.023 RESID 275 (I): H 7.324 7.324 7.895 -0.571 RESID 279 (Q): C 175.243 175.243 175.309 -0.066 RESID 279 (Q): CB 24.649 24.649 28.212 -3.563 RESID 280 (L): N 119.791 119.791 123.593 -3.802 RESID 280 (L): CA 53.856 53.856 55.281 -1.425 RESID 280 (L): CB 38.819 38.819 42.880 -4.061 RESID 280 (L): H 8.403 8.403 8.604 -0.201 RESID 281 (T): C 172.098 172.098 176.669 -4.571 RESID 281 (T): CA 65.090 65.090 67.238 -2.148 RESID 282 (E): N 119.449 119.449 120.759 -1.310 RESID 282 (E): C 175.603 175.603 178.762 -3.159 RESID 282 (E): CA 56.717 56.717 60.131 -3.414 RESID 282 (E): CB 25.944 25.944 29.311 -3.367 RESID 282 (E): H 7.694 7.694 8.756 -1.062 RESID 283 (E): N 118.293 118.293 118.585 -0.292 RESID 283 (E): C 176.332 176.332 178.976 -2.644 RESID 283 (E): CA 56.514 56.514 59.210 -2.696 RESID 283 (E): CB 26.038 26.038 29.339 -3.301 RESID 283 (E): H 7.737 7.737 8.485 -0.748 RESID 284 (L): N 120.001 120.001 120.336 -0.335 RESID 284 (L): C 175.288 175.288 179.063 -3.775 RESID 284 (L): CA 55.205 55.205 58.156 -2.951 RESID 284 (L): CB 38.787 38.787 41.694 -2.907 RESID 284 (L): H 8.517 8.517 7.976 0.541 RESID 285 (L): N 119.212 119.212 119.263 -0.051 RESID 285 (L): C 177.226 177.226 179.330 -2.104 RESID 285 (L): CA 55.113 55.113 57.961 -2.848 RESID 285 (L): CB 38.109 38.109 41.519 -3.410 RESID 285 (L): H 8.235 8.235 8.289 -0.054 RESID 286 (I): N 121.614 121.614 120.154 1.460 RESID 286 (I): C 175.258 175.258 178.371 -3.113 RESID 286 (I): CA 61.672 61.672 65.796 -4.123 RESID 286 (I): CB 35.367 35.367 37.769 -2.402 RESID 286 (I): H 7.897 7.897 8.001 -0.104 RESID 287 (V): N 120.630 120.630 120.077 0.553 RESID 287 (V): C 175.059 175.059 178.008 -2.949 RESID 287 (V): CA 63.791 63.791 67.236 -3.445 RESID 287 (V): CB 28.050 28.050 31.461 -3.411 RESID 287 (V): H 8.074 8.074 8.238 -0.164 RESID 288 (N): N 118.024 118.024 118.046 -0.022 RESID 288 (N): C 173.553 173.553 177.701 -4.148 RESID 288 (N): CA 54.660 54.660 55.924 -1.264 RESID 288 (N): CB 35.868 35.868 37.616 -1.748 RESID 288 (N): H 8.593 8.593 8.318 0.275 RESID 289 (D): N 119.461 119.461 120.313 -0.852 RESID 289 (D): C 175.722 175.722 178.367 -2.645 RESID 289 (D): CA 54.534 54.534 57.238 -2.704 RESID 289 (D): CB 37.273 37.273 40.188 -2.915 RESID 289 (D): H 8.089 8.089 8.555 -0.466 RESID 290 (N): N 120.079 120.079 118.692 1.387 RESID 290 (N): C 175.732 175.732 177.563 -1.831 RESID 290 (N): CA 52.586 52.586 55.670 -3.084 RESID 290 (N): CB 34.256 34.256 38.219 -3.963 RESID 290 (N): H 8.527 8.527 8.101 0.426 RESID 291 (L): N 123.651 123.651 121.671 1.980 RESID 291 (L): C 172.549 172.549 177.843 -5.294 RESID 291 (L): CA 54.337 54.337 57.938 -3.600 RESID 291 (L): CB 37.917 37.917 41.523 -3.607 RESID 291 (L): H 8.727 8.727 8.304 0.423 RESID 292 (N): N 115.787 115.787 118.067 -2.280 RESID 292 (N): C 175.649 175.649 177.876 -2.227 RESID 292 (N): CA 53.454 53.454 56.049 -2.595 RESID 292 (N): CB 34.488 34.488 37.600 -3.112 RESID 292 (N): H 8.188 8.188 8.404 -0.216 RESID 293 (N): N 117.369 117.369 119.864 -2.495 RESID 293 (N): C 174.770 174.770 177.824 -3.054 RESID 293 (N): CA 53.773 53.773 56.134 -2.361 RESID 293 (N): CB 35.711 35.711 38.175 -2.463 RESID 293 (N): H 8.170 8.170 8.229 -0.059 RESID 294 (V): N 119.429 119.429 120.880 -1.451 RESID 294 (V): C 175.183 175.183 178.014 -2.831 RESID 294 (V): CA 62.763 62.763 66.910 -4.147 RESID 294 (V): CB 28.450 28.450 31.642 -3.192 RESID 294 (V): H 7.971 7.971 8.001 -0.030 RESID 295 (F): N 122.716 122.716 118.387 4.329 RESID 295 (F): C 176.583 176.583 178.655 -2.072 RESID 295 (F): CA 55.778 55.778 59.803 -4.025 RESID 295 (F): CB 33.736 33.736 37.490 -3.754 RESID 295 (F): H 8.283 8.283 8.078 0.205 RESID 296 (L): N 122.248 122.248 121.317 0.931 RESID 296 (L): C 177.263 177.263 178.879 -1.616 RESID 296 (L): CA 55.294 55.294 58.074 -2.780 RESID 296 (L): CB 38.616 38.616 41.890 -3.274 RESID 296 (L): H 7.967 7.967 8.636 -0.669 RESID 297 (R): N 118.949 118.949 117.843 1.106 RESID 297 (R): C 176.485 176.485 178.846 -2.361 RESID 297 (R): CA 56.596 56.596 60.275 -3.679 RESID 297 (R): CB 27.926 27.926 30.138 -2.212 RESID 297 (R): H 7.904 7.904 8.192 -0.288 RESID 298 (H): N 123.600 123.600 119.814 3.786 RESID 298 (H): C 173.310 173.310 177.166 -3.856 RESID 298 (H): CA 56.693 56.693 60.042 -3.349 RESID 298 (H): CB 27.855 27.855 30.500 -2.645 RESID 298 (H): H 9.171 9.171 8.700 0.471 RESID 299 (E): N 120.562 120.562 120.148 0.414 RESID 299 (E): C 176.248 176.248 179.077 -2.829 RESID 299 (E): CA 56.660 56.660 59.889 -3.229 RESID 299 (E): CB 25.956 25.956 29.576 -3.620 RESID 299 (E): H 8.438 8.438 8.640 -0.202 RESID 300 (R): N 118.855 118.855 118.863 -0.008 RESID 300 (R): C 174.233 174.233 178.797 -4.564 RESID 300 (R): CA 56.507 56.507 59.279 -2.772 RESID 300 (R): CB 26.951 26.951 30.189 -3.238 RESID 300 (R): H 7.625 7.625 8.141 -0.516 RESID 301 (F): N 121.788 121.788 121.352 0.436 RESID 301 (F): C 174.033 174.033 177.060 -3.027 RESID 301 (F): CA 58.511 58.511 61.014 -2.503 RESID 301 (F): CB 37.233 37.233 38.879 -1.646 RESID 301 (F): H 8.105 8.105 8.453 -0.348 RESID 302 (E): N 118.112 118.112 118.485 -0.373 RESID 302 (E): C 176.598 176.598 179.348 -2.750 RESID 302 (E): CA 55.181 55.181 59.259 -4.078 RESID 302 (E): CB 27.261 27.261 28.840 -1.579 RESID 302 (E): H 8.614 8.614 8.236 0.378 RESID 303 (R): N 121.081 121.081 119.940 1.141 RESID 303 (R): C 175.930 175.930 178.834 -2.904 RESID 303 (R): CA 56.460 56.460 59.240 -2.780 RESID 303 (R): CB 26.617 26.617 30.015 -3.398 RESID 303 (R): H 8.012 8.012 8.115 -0.103 RESID 304 (F): N 118.594 118.594 119.294 -0.700 RESID 304 (F): C 175.389 175.389 178.361 -2.972 RESID 304 (F): CA 56.578 56.578 61.094 -4.516 RESID 304 (F): CB 35.585 35.585 38.614 -3.029 RESID 304 (F): H 8.012 8.012 8.137 -0.125 RESID 305 (R): N 119.679 119.679 117.974 1.705 RESID 305 (R): C 174.217 174.217 178.062 -3.845 RESID 305 (R): CA 56.212 56.212 58.835 -2.623 RESID 305 (R): CB 28.037 28.037 30.061 -2.024 RESID 305 (R): H 8.398 8.398 7.656 0.742 RESID 306 (T): N 106.943 106.943 107.242 -0.299 RESID 306 (T): C 172.481 172.481 175.048 -2.567 RESID 306 (T): CA 58.879 58.879 61.512 -2.633 RESID 306 (T): CB 66.999 66.999 68.750 -1.751 RESID 306 (T): H 7.861 7.861 7.625 0.236 RESID 307 (G): N 110.589 110.589 110.489 0.100 RESID 307 (G): CA 42.848 42.848 46.178 -3.330 RESID 307 (G): H 7.812 7.812 7.454 0.358 RESID 308 (Q): N 120.087 120.087 117.332 2.755 RESID 308 (Q): CA 52.420 52.420 54.375 -1.955 RESID 308 (Q): CB 26.559 26.559 28.847 -2.288 RESID 308 (Q): H 8.107 8.107 8.455 -0.348 N HA C CA CB H RESID 217 (I): 0.945 ----- -3.600 -2.461 -2.589 -0.011 RESID 218 (G): -1.516 ----- -1.839 -3.070 ----- -0.157 RESID 219 (K): 1.408 ----- -3.828 -2.812 -2.086 -0.189 RESID 220 (L): -1.936 ----- -2.669 -4.086 -2.734 -0.560 RESID 221 (R): -0.993 ----- -2.713 -2.221 -3.727 0.362 RESID 222 (S): 0.661 ----- -2.519 -3.203 -3.200 -0.296 RESID 223 (E): 2.593 ----- -2.861 -3.138 -4.802 -0.291 RESID 224 (L): 1.713 ----- -2.786 -3.299 -3.167 0.544 RESID 225 (E): -1.673 ----- -2.276 -3.188 -3.768 -0.370 RESID 226 (M): 1.278 ----- -2.747 -3.783 -2.788 -0.475 RESID 227 (V): 0.431 ----- -2.722 -4.026 -2.608 -0.496 RESID 228 (S): -0.478 ----- -2.715 -2.357 ----- 0.388 RESID 229 (G): 1.223 ----- -3.306 -2.639 ----- 0.309 RESID 230 (N): 1.392 ----- -3.824 -3.364 -2.957 -0.246 RESID 231 (V): 3.367 ----- -3.195 -2.081 -3.183 -0.308 RESID 232 (R): -0.691 ----- -3.018 -2.658 -3.741 0.416 RESID 233 (V): -0.857 ----- -3.761 -2.056 -3.353 -0.421 RESID 234 (M): 0.697 ----- -4.154 -1.969 -1.737 0.345 RESID 235 (S): -3.039 ----- -2.652 -3.111 -2.980 0.636 RESID 236 (E): -1.650 ----- -2.349 -2.333 -3.430 0.044 RESID 237 (M): -2.473 ----- -3.544 -0.756 -1.952 0.163 RESID 238 (L): -0.572 ----- -2.982 -1.768 -2.728 0.553 RESID 239 (T): 1.297 ----- -3.841 -3.415 -2.605 0.265 RESID 240 (E): -0.161 ----- -2.367 -3.390 -1.932 0.096 RESID 241 (L): -1.153 ----- -2.983 -1.828 -4.258 0.229 RESID 242 (V): 1.821 ----- -1.669 -5.207 -2.337 0.080 RESID 243 (P): ----- ----- -4.059 -2.720 -2.698 ----- RESID 244 (T): -6.860 ----- -3.514 -5.077 -2.582 -1.375 RESID 245 (Q): 0.522 ----- -3.056 -3.100 -2.630 0.112 RESID 246 (A): 1.354 ----- -3.587 -3.129 -3.366 0.233 RESID 247 (E): -0.606 ----- -3.639 -2.542 -4.481 0.930 RESID 248 (P): ----- ----- -2.175 -2.592 -2.633 ----- RESID 249 (A): -1.533 ----- -1.545 -2.863 -2.237 0.514 RESID 250 (D): -0.811 ----- -3.782 -3.011 -2.096 -1.006 RESID 251 (L): -0.545 ----- -2.351 -3.703 -4.015 -0.531 RESID 252 (E): 0.546 ----- -3.683 -3.514 -3.570 0.287 RESID 253 (L): -1.165 ----- -3.071 -3.082 -3.883 -0.514 RESID 254 (L): 0.422 ----- -3.760 -2.865 -2.160 0.040 RESID 255 (Q): -1.153 ----- -2.269 -3.173 -3.235 -0.264 RESID 256 (E): 0.400 ----- -1.936 -3.816 -3.208 0.116 RESID 257 (L): 3.810 ----- -3.620 -2.389 -2.545 0.660 RESID 258 (N): 2.145 ----- -4.573 -1.244 -2.840 0.492 RESID 259 (R): -2.714 ----- -1.774 -3.065 -2.671 -0.131 RESID 260 (T): -0.621 ----- -2.298 -3.178 -1.989 0.175 RESID 261 (C): -0.330 ----- -2.251 -1.147 -2.608 1.045 RESID 262 (R): 1.431 ----- -2.295 -3.232 -4.062 0.445 RESID 263 (A): 2.945 ----- -1.734 -2.783 -3.666 -0.516 RESID 264 (M): 1.146 ----- -4.020 -2.006 -3.451 0.849 RESID 265 (Q): -0.773 ----- -4.630 -2.756 -3.216 0.607 RESID 266 (Q): -0.951 ----- -3.605 -2.595 -3.738 -0.510 RESID 267 (R): -4.390 ----- -2.905 -3.709 -3.283 -0.031 RESID 268 (V): 0.967 ----- -3.314 -1.989 -3.083 0.369 RESID 269 (L): -1.312 ----- -0.881 -2.375 -3.074 0.311 RESID 270 (E): -1.354 ----- -1.706 -2.352 -3.043 -0.108 RESID 271 (L): 2.000 ----- -3.273 -2.719 -3.091 0.158 RESID 272 (I): -4.168 ----- -2.647 -1.645 -1.678 -0.513 RESID 273 (P): ----- ----- -4.524 -3.696 -2.943 ----- RESID 274 (Q): -1.376 ----- -4.094 -4.076 -1.728 0.237 RESID 275 (I): -2.584 ----- -3.366 ----- -0.023 -0.571 RESID 279 (Q): ----- ----- -0.066 ----- -3.563 ----- RESID 280 (L): -3.802 ----- ----- -1.425 -4.061 -0.201 RESID 281 (T): ----- ----- -4.571 -2.148 ----- ----- RESID 282 (E): -1.310 ----- -3.159 -3.414 -3.367 -1.062 RESID 283 (E): -0.292 ----- -2.644 -2.696 -3.301 -0.748 RESID 284 (L): -0.335 ----- -3.775 -2.951 -2.907 0.541 RESID 285 (L): -0.051 ----- -2.104 -2.848 -3.410 -0.054 RESID 286 (I): 1.460 ----- -3.113 -4.123 -2.402 -0.104 RESID 287 (V): 0.553 ----- -2.949 -3.445 -3.411 -0.164 RESID 288 (N): -0.022 ----- -4.148 -1.264 -1.748 0.275 RESID 289 (D): -0.852 ----- -2.645 -2.704 -2.915 -0.466 RESID 290 (N): 1.387 ----- -1.831 -3.084 -3.963 0.426 RESID 291 (L): 1.980 ----- -5.294 -3.600 -3.607 0.423 RESID 292 (N): -2.280 ----- -2.227 -2.595 -3.112 -0.216 RESID 293 (N): -2.495 ----- -3.054 -2.361 -2.463 -0.059 RESID 294 (V): -1.451 ----- -2.831 -4.147 -3.192 -0.030 RESID 295 (F): 4.329 ----- -2.072 -4.025 -3.754 0.205 RESID 296 (L): 0.931 ----- -1.616 -2.780 -3.274 -0.669 RESID 297 (R): 1.106 ----- -2.361 -3.679 -2.212 -0.288 RESID 298 (H): 3.786 ----- -3.856 -3.349 -2.645 0.471 RESID 299 (E): 0.414 ----- -2.829 -3.229 -3.620 -0.202 RESID 300 (R): -0.008 ----- -4.564 -2.772 -3.238 -0.516 RESID 301 (F): 0.436 ----- -3.027 -2.503 -1.646 -0.348 RESID 302 (E): -0.373 ----- -2.750 -4.078 -1.579 0.378 RESID 303 (R): 1.141 ----- -2.904 -2.780 -3.398 -0.103 RESID 304 (F): -0.700 ----- -2.972 -4.516 -3.029 -0.125 RESID 305 (R): 1.705 ----- -3.845 -2.623 -2.024 0.742 RESID 306 (T): -0.299 ----- -2.567 -2.633 -1.751 0.236 RESID 307 (G): 0.100 ----- ----- -3.330 ----- 0.358 RESID 308 (Q): 2.755 ----- ----- -1.955 -2.288 -0.348 DATA CS_STAT_INFO N RMS: 1.891 ppm Count: 85 Average Difference: 0.079 +/- 1.900 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.109 ppm Count: 87 Average Difference: 2.978 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 3.025 ppm Count: 88 Average Difference: 2.914 +/- 0.818 ppm DATA CS_STAT_INFO CB RMS: 3.019 ppm Count: 85 Average Difference: 2.917 +/- 0.781 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 85 Average Difference: 0.004 +/- 0.468 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.931 -0.799 RESID 216 (Q): C 175.884 175.884 178.558 -2.674 RESID 216 (Q): CA 55.654 55.654 58.805 -3.151 RESID 216 (Q): CB 26.543 26.543 27.868 -1.325 RESID 216 (Q): H 7.722 7.722 8.832 -1.110 RESID 217 (I): N 120.618 120.618 119.817 0.801 RESID 217 (I): C 174.288 174.288 178.342 -4.054 RESID 217 (I): CA 62.109 62.109 64.864 -2.755 RESID 217 (I): CB 34.606 34.606 37.431 -2.825 RESID 217 (I): H 8.234 8.234 8.347 -0.113 RESID 218 (G): N 106.818 106.818 108.483 -1.665 RESID 218 (G): C 174.294 174.294 176.097 -1.803 RESID 218 (G): CA 44.102 44.102 47.071 -2.969 RESID 218 (G): H 8.290 8.290 8.362 -0.072 RESID 219 (K): N 124.168 124.168 123.066 1.102 RESID 219 (K): C 175.103 175.103 178.672 -3.569 RESID 219 (K): CA 56.597 56.597 59.279 -2.682 RESID 219 (K): CB 30.212 30.212 32.339 -2.127 RESID 219 (K): H 7.673 7.673 7.944 -0.271 RESID 220 (L): N 118.471 118.471 121.309 -2.838 RESID 220 (L): C 176.105 176.105 177.981 -1.876 RESID 220 (L): CA 54.509 54.509 58.265 -3.756 RESID 220 (L): CB 38.992 38.992 41.689 -2.697 RESID 220 (L): H 7.737 7.737 8.333 -0.596 RESID 221 (R): N 117.401 117.401 119.020 -1.619 RESID 221 (R): C 176.196 176.196 178.428 -2.232 RESID 221 (R): CA 57.792 57.792 59.986 -2.194 RESID 221 (R): CB 26.422 26.422 30.052 -3.630 RESID 221 (R): H 8.749 8.749 8.521 0.228 RESID 222 (S): N 116.621 116.621 115.744 0.877 RESID 222 (S): C 174.082 174.082 176.697 -2.615 RESID 222 (S): CA 58.582 58.582 61.753 -3.171 RESID 222 (S): CB 59.867 59.867 62.987 -3.120 RESID 222 (S): H 8.074 8.074 8.370 -0.296 RESID 223 (E): N 124.129 124.129 121.445 2.684 RESID 223 (E): C 176.329 176.329 179.203 -2.874 RESID 223 (E): CA 56.112 56.112 59.140 -3.028 RESID 223 (E): CB 24.713 24.713 29.422 -4.709 RESID 223 (E): H 7.933 7.933 8.101 -0.168 RESID 224 (L): N 121.246 121.246 120.356 0.890 RESID 224 (L): C 176.161 176.161 179.117 -2.956 RESID 224 (L): CA 54.763 54.763 58.335 -3.572 RESID 224 (L): CB 38.424 38.424 41.705 -3.281 RESID 224 (L): H 8.896 8.896 8.391 0.505 RESID 225 (E): N 119.105 119.105 119.051 0.054 RESID 225 (E): C 176.838 176.838 179.311 -2.473 RESID 225 (E): CA 56.181 56.181 59.485 -3.304 RESID 225 (E): CB 25.904 25.904 29.540 -3.636 RESID 225 (E): H 7.945 7.945 8.245 -0.300 RESID 226 (M): N 119.662 119.662 119.223 0.439 RESID 226 (M): C 176.072 176.072 178.660 -2.588 RESID 226 (M): CA 55.788 55.788 59.759 -3.971 RESID 226 (M): CB 30.023 30.023 32.684 -2.661 RESID 226 (M): H 7.536 7.536 8.197 -0.661 RESID 227 (V): N 119.981 119.981 119.796 0.185 RESID 227 (V): C 175.285 175.285 177.716 -2.431 RESID 227 (V): CA 62.618 62.618 66.997 -4.379 RESID 227 (V): CB 28.816 28.816 31.360 -2.544 RESID 227 (V): H 7.900 7.900 8.300 -0.400 RESID 228 (S): N 115.349 115.349 115.370 -0.021 RESID 228 (S): C 174.318 174.318 176.807 -2.489 RESID 228 (S): CA 59.142 59.142 61.696 -2.554 RESID 228 (S): H 8.856 8.856 8.324 0.532 RESID 229 (G): N 111.327 111.327 109.009 2.318 RESID 229 (G): C 172.592 172.592 175.983 -3.391 RESID 229 (G): CA 44.426 44.426 47.235 -2.809 RESID 229 (G): H 8.597 8.597 8.370 0.227 RESID 230 (N): N 122.800 122.800 120.998 1.802 RESID 230 (N): C 174.260 174.260 178.041 -3.781 RESID 230 (N): CA 52.423 52.423 55.740 -3.317 RESID 230 (N): CB 35.372 35.372 38.227 -2.856 RESID 230 (N): H 7.687 7.687 8.138 -0.451 RESID 231 (V): N 119.849 119.849 120.962 -1.113 RESID 231 (V): C 174.278 174.278 177.472 -3.194 RESID 231 (V): CA 63.781 63.781 66.925 -3.144 RESID 231 (V): CB 28.381 28.381 31.623 -3.242 RESID 231 (V): H 8.249 8.249 8.489 -0.240 RESID 232 (R): N 120.982 120.982 120.579 0.403 RESID 232 (R): C 175.510 175.510 178.467 -2.957 RESID 232 (R): CA 56.964 56.964 59.903 -2.938 RESID 232 (R): CB 26.517 26.517 30.091 -3.574 RESID 232 (R): H 8.298 8.298 7.816 0.482 RESID 233 (V): N 118.982 118.982 119.688 -0.706 RESID 233 (V): C 174.662 174.662 178.407 -3.745 RESID 233 (V): CA 64.349 64.349 66.409 -2.060 RESID 233 (V): CB 28.358 28.358 31.755 -3.397 RESID 233 (V): H 7.689 7.689 8.194 -0.505 RESID 234 (M): N 118.900 118.900 118.616 0.284 RESID 234 (M): C 174.108 174.108 179.103 -4.995 RESID 234 (M): CA 57.603 57.603 59.625 -2.022 RESID 234 (M): CB 30.073 30.073 32.267 -2.194 RESID 234 (M): H 8.504 8.504 8.260 0.244 RESID 235 (S): N 111.867 111.867 115.665 -3.798 RESID 235 (S): C 174.226 174.226 176.883 -2.657 RESID 235 (S): CA 58.325 58.325 61.865 -3.540 RESID 235 (S): CB 60.022 60.022 63.192 -3.170 RESID 235 (S): H 8.875 8.875 8.185 0.690 RESID 236 (E): N 120.993 120.993 122.004 -1.011 RESID 236 (E): C 176.365 176.365 179.038 -2.673 RESID 236 (E): CA 56.471 56.471 59.340 -2.869 RESID 236 (E): CB 26.050 26.050 29.517 -3.467 RESID 236 (E): H 8.325 8.325 8.186 0.139 RESID 237 (M): N 118.424 118.424 119.094 -0.670 RESID 237 (M): C 173.979 173.979 178.426 -4.447 RESID 237 (M): CA 57.773 57.773 60.028 -2.255 RESID 237 (M): CB 30.488 30.488 32.837 -2.349 RESID 237 (M): H 8.497 8.497 8.450 0.047 RESID 238 (L): N 115.493 115.493 117.543 -2.050 RESID 238 (L): C 175.229 175.229 178.178 -2.949 RESID 238 (L): CA 53.967 53.967 56.244 -2.277 RESID 238 (L): CB 38.498 38.498 41.426 -2.929 RESID 238 (L): H 8.065 8.065 7.592 0.473 RESID 239 (T): N 115.280 115.280 114.047 1.233 RESID 239 (T): C 172.074 172.074 175.894 -3.820 RESID 239 (T): CA 62.017 62.017 65.319 -3.301 RESID 239 (T): CB 66.183 66.183 68.724 -2.541 RESID 239 (T): H 7.786 7.786 7.744 0.042 RESID 240 (E): N 119.535 119.535 119.251 0.284 RESID 240 (E): C 174.572 174.572 176.906 -2.334 RESID 240 (E): CA 54.950 54.950 58.220 -3.270 RESID 240 (E): CB 28.573 28.573 30.490 -1.917 RESID 240 (E): H 7.950 7.950 7.929 0.021 RESID 241 (L): N 118.830 118.830 120.041 -1.211 RESID 241 (L): C 173.195 173.195 176.140 -2.945 RESID 241 (L): CA 51.771 51.771 53.610 -1.839 RESID 241 (L): CB 39.853 39.853 43.972 -4.119 RESID 241 (L): H 8.200 8.200 7.885 0.315 RESID 242 (V): N 125.438 125.438 123.716 1.722 RESID 242 (V): C 174.010 174.010 175.300 -1.290 RESID 242 (V): CA 56.878 56.878 61.856 -4.978 RESID 242 (V): CB 29.360 29.360 31.808 -2.448 RESID 242 (V): H 8.681 8.681 8.599 0.082 RESID 243 (P): C 174.062 174.062 177.039 -2.977 RESID 243 (P): CA 63.189 63.189 65.445 -2.256 RESID 243 (P): CB 28.862 28.862 31.969 -3.107 RESID 244 (T): N 100.600 100.600 105.984 -5.384 RESID 244 (T): C 171.681 171.681 175.331 -3.650 RESID 244 (T): CA 59.255 59.255 63.585 -4.330 RESID 244 (T): CB 65.590 65.590 68.511 -2.921 RESID 244 (T): H 6.989 6.989 8.214 -1.225 RESID 245 (Q): N 119.040 119.040 118.733 0.307 RESID 245 (Q): C 172.144 172.144 175.961 -3.817 RESID 245 (Q): CA 51.589 51.589 55.376 -3.787 RESID 245 (Q): CB 27.300 27.300 29.921 -2.621 RESID 245 (Q): H 7.760 7.760 7.647 0.113 RESID 246 (A): N 124.145 124.145 123.075 1.070 RESID 246 (A): C 173.618 173.618 176.968 -3.350 RESID 246 (A): CA 49.243 49.243 52.534 -3.291 RESID 246 (A): CB 16.319 16.319 19.473 -3.154 RESID 246 (A): H 7.396 7.396 7.634 -0.238 RESID 247 (E): N 124.137 124.137 124.393 -0.256 RESID 247 (E): C 172.922 172.922 176.533 -3.611 RESID 247 (E): CA 51.813 51.813 54.745 -2.932 RESID 247 (E): CB 25.936 25.936 30.254 -4.318 RESID 247 (E): H 9.570 9.570 8.650 0.920 RESID 248 (P): C 175.691 175.691 177.824 -2.133 RESID 248 (P): CA 63.398 63.398 65.964 -2.566 RESID 248 (P): CB 28.855 28.855 31.517 -2.662 RESID 249 (A): N 118.344 118.344 119.218 -0.874 RESID 249 (A): C 178.040 178.040 179.666 -1.626 RESID 249 (A): CA 52.281 52.281 55.136 -2.855 RESID 249 (A): CB 15.317 15.317 17.841 -2.524 RESID 249 (A): H 8.887 8.887 8.328 0.559 RESID 250 (D): N 118.303 118.303 119.414 -1.111 RESID 250 (D): C 174.875 174.875 178.696 -3.821 RESID 250 (D): CA 53.880 53.880 57.122 -3.242 RESID 250 (D): CB 38.062 38.062 40.251 -2.189 RESID 250 (D): H 7.302 7.302 7.560 -0.258 RESID 251 (L): N 119.787 119.787 120.408 -0.621 RESID 251 (L): C 176.701 176.701 179.090 -2.389 RESID 251 (L): CA 54.573 54.573 58.235 -3.662 RESID 251 (L): CB 37.799 37.799 41.831 -4.032 RESID 251 (L): H 7.909 7.909 8.385 -0.476 RESID 252 (E): N 120.267 120.267 119.783 0.484 RESID 252 (E): C 175.517 175.517 179.205 -3.688 RESID 252 (E): CA 56.046 56.046 59.564 -3.518 RESID 252 (E): CB 25.980 25.980 29.565 -3.585 RESID 252 (E): H 8.501 8.501 8.217 0.284 RESID 253 (L): N 121.018 121.018 122.277 -1.259 RESID 253 (L): C 175.463 175.463 178.523 -3.060 RESID 253 (L): CA 54.798 54.798 57.898 -3.100 RESID 253 (L): CB 37.980 37.980 41.906 -3.925 RESID 253 (L): H 7.546 7.546 8.171 -0.625 RESID 254 (L): N 119.271 119.271 118.796 0.475 RESID 254 (L): C 175.535 175.535 179.383 -3.848 RESID 254 (L): CA 55.245 55.245 58.151 -2.906 RESID 254 (L): CB 39.127 39.127 41.432 -2.305 RESID 254 (L): H 8.420 8.420 8.395 0.025 RESID 255 (Q): N 117.933 117.933 119.421 -1.488 RESID 255 (Q): C 176.052 176.052 178.296 -2.244 RESID 255 (Q): CA 55.779 55.779 59.054 -3.275 RESID 255 (Q): CB 25.056 25.056 28.309 -3.253 RESID 255 (Q): H 8.158 8.158 8.481 -0.323 RESID 256 (E): N 120.823 120.823 120.413 0.410 RESID 256 (E): C 177.433 177.433 179.369 -1.936 RESID 256 (E): CA 55.639 55.639 59.469 -3.830 RESID 256 (E): CB 26.331 26.331 29.570 -3.239 RESID 256 (E): H 8.216 8.216 8.106 0.110 RESID 257 (L): N 123.818 123.818 119.983 3.835 RESID 257 (L): C 175.261 175.261 178.619 -3.358 RESID 257 (L): CA 55.548 55.548 57.964 -2.416 RESID 257 (L): CB 39.017 39.017 41.434 -2.417 RESID 257 (L): H 9.221 9.221 8.622 0.599 RESID 258 (N): N 119.504 119.504 118.082 1.422 RESID 258 (N): C 173.052 173.052 177.689 -4.637 RESID 258 (N): CA 55.145 55.145 56.794 -1.649 RESID 258 (N): CB 35.879 35.879 38.766 -2.887 RESID 258 (N): H 8.840 8.840 8.352 0.488 RESID 259 (R): N 117.032 117.032 119.713 -2.681 RESID 259 (R): C 176.967 176.967 178.847 -1.880 RESID 259 (R): CA 57.059 57.059 59.992 -2.933 RESID 259 (R): CB 27.532 27.532 30.219 -2.687 RESID 259 (R): H 8.217 8.217 8.244 -0.027 RESID 260 (T): N 116.860 116.860 117.153 -0.293 RESID 260 (T): C 174.260 174.260 176.630 -2.370 RESID 260 (T): CA 63.942 63.942 67.035 -3.093 RESID 260 (T): CB 66.428 66.428 68.434 -2.006 RESID 260 (T): H 8.516 8.516 8.173 0.343 RESID 261 (C): N 119.944 119.944 120.514 -0.570 RESID 261 (C): C 174.424 174.424 176.754 -2.330 RESID 261 (C): CA 61.954 61.954 63.336 -1.382 RESID 261 (C): CB 23.613 23.613 26.382 -2.769 RESID 261 (C): H 9.419 9.419 8.406 1.013 RESID 262 (R): N 122.987 122.987 119.745 3.242 RESID 262 (R): C 176.031 176.031 178.688 -2.657 RESID 262 (R): CA 56.406 56.406 59.455 -3.049 RESID 262 (R): CB 26.096 26.096 29.979 -3.883 RESID 262 (R): H 8.858 8.858 8.366 0.492 RESID 263 (A): N 124.452 124.452 122.993 1.459 RESID 263 (A): C 178.320 178.320 179.796 -1.476 RESID 263 (A): CA 52.209 52.209 55.006 -2.797 RESID 263 (A): CB 14.774 14.774 18.437 -3.663 RESID 263 (A): H 7.541 7.541 8.002 -0.461 RESID 264 (M): N 118.621 118.621 117.511 1.110 RESID 264 (M): C 174.346 174.346 178.865 -4.519 RESID 264 (M): CA 57.217 57.217 59.437 -2.220 RESID 264 (M): CB 29.131 29.131 32.464 -3.333 RESID 264 (M): H 9.019 9.019 8.164 0.855 RESID 265 (Q): N 119.286 119.286 119.148 0.138 RESID 265 (Q): C 173.685 173.685 178.589 -4.904 RESID 265 (Q): CA 56.680 56.680 59.381 -2.701 RESID 265 (Q): CB 25.289 25.289 28.458 -3.169 RESID 265 (Q): H 9.002 9.002 8.502 0.500 RESID 266 (Q): N 117.191 117.191 119.183 -1.992 RESID 266 (Q): C 175.243 175.243 178.608 -3.365 RESID 266 (Q): CA 56.238 56.238 59.107 -2.869 RESID 266 (Q): CB 24.736 24.736 28.457 -3.721 RESID 266 (Q): H 7.659 7.659 8.121 -0.462 RESID 267 (R): N 115.138 115.138 119.818 -4.680 RESID 267 (R): C 176.405 176.405 178.976 -2.571 RESID 267 (R): CA 55.376 55.376 59.399 -4.023 RESID 267 (R): CB 26.969 26.969 30.279 -3.310 RESID 267 (R): H 7.364 7.364 7.801 -0.437 RESID 268 (V): N 122.369 122.369 119.816 2.553 RESID 268 (V): C 173.947 173.947 178.250 -4.303 RESID 268 (V): CA 64.595 64.595 66.322 -1.727 RESID 268 (V): CB 28.647 28.647 31.650 -3.003 RESID 268 (V): H 8.437 8.437 8.158 0.279 RESID 269 (L): N 117.363 117.363 119.421 -2.058 RESID 269 (L): C 177.233 177.233 179.266 -2.033 RESID 269 (L): CA 54.760 54.760 57.727 -2.967 RESID 269 (L): CB 38.563 38.563 41.547 -2.984 RESID 269 (L): H 8.467 8.467 8.220 0.247 RESID 270 (E): N 116.861 116.861 118.071 -1.210 RESID 270 (E): C 175.279 175.279 177.293 -2.014 RESID 270 (E): CA 55.082 55.082 58.316 -3.234 RESID 270 (E): CB 27.296 27.296 29.787 -2.490 RESID 270 (E): H 7.785 7.785 7.970 -0.185 RESID 271 (L): N 121.119 121.119 118.704 2.415 RESID 271 (L): C 175.019 175.019 177.910 -2.891 RESID 271 (L): CA 53.793 53.793 54.598 -0.805 RESID 271 (L): CB 39.961 39.961 42.596 -2.635 RESID 271 (L): H 7.873 7.873 7.752 0.121 RESID 272 (I): N 116.835 116.835 122.041 -5.206 RESID 272 (I): C 171.912 171.912 175.568 -3.656 RESID 272 (I): CA 65.106 65.106 67.333 -2.227 RESID 272 (I): CB 33.960 33.960 35.972 -2.012 RESID 272 (I): H 7.517 7.517 7.213 0.304 RESID 273 (P): C 174.358 174.358 176.844 -2.486 RESID 273 (P): CA 61.682 61.682 63.094 -1.412 RESID 273 (P): CB 28.405 28.405 31.308 -2.903 RESID 274 (Q): N 113.973 113.973 117.767 -3.794 RESID 274 (Q): C 172.799 172.799 175.955 -3.156 RESID 274 (Q): CA 52.980 52.980 54.560 -1.580 RESID 274 (Q): CB 27.888 27.888 28.365 -0.477 RESID 274 (Q): H 7.970 7.970 7.458 0.512 RESID 275 (I): N 117.568 117.568 121.023 -3.455 RESID 275 (I): C 171.154 171.154 175.668 -4.514 RESID 275 (I): CB 35.427 35.427 38.251 -2.824 RESID 275 (I): H 7.324 7.324 7.325 -0.001 RESID 279 (Q): C 175.243 175.243 175.440 -0.197 RESID 279 (Q): CB 24.649 24.649 28.507 -3.858 RESID 280 (L): N 119.791 119.791 127.001 -7.210 RESID 280 (L): CA 53.856 53.856 54.966 -1.110 RESID 280 (L): CB 38.819 38.819 43.133 -4.314 RESID 280 (L): H 8.403 8.403 8.525 -0.122 RESID 281 (T): C 172.098 172.098 176.527 -4.429 RESID 281 (T): CA 65.090 65.090 67.361 -2.271 RESID 282 (E): N 119.449 119.449 120.535 -1.086 RESID 282 (E): C 175.603 175.603 178.757 -3.154 RESID 282 (E): CA 56.717 56.717 59.932 -3.215 RESID 282 (E): CB 25.944 25.944 29.397 -3.453 RESID 282 (E): H 7.694 7.694 8.649 -0.955 RESID 283 (E): N 118.293 118.293 119.099 -0.806 RESID 283 (E): C 176.332 176.332 178.805 -2.473 RESID 283 (E): CA 56.514 56.514 59.118 -2.604 RESID 283 (E): CB 26.038 26.038 29.260 -3.222 RESID 283 (E): H 7.737 7.737 8.411 -0.674 RESID 284 (L): N 120.001 120.001 119.940 0.061 RESID 284 (L): C 175.288 175.288 179.252 -3.964 RESID 284 (L): CA 55.205 55.205 58.106 -2.901 RESID 284 (L): CB 38.787 38.787 41.845 -3.058 RESID 284 (L): H 8.517 8.517 8.359 0.158 RESID 285 (L): N 119.212 119.212 119.278 -0.066 RESID 285 (L): C 177.226 177.226 179.312 -2.086 RESID 285 (L): CA 55.113 55.113 57.996 -2.883 RESID 285 (L): CB 38.109 38.109 41.545 -3.436 RESID 285 (L): H 8.235 8.235 8.215 0.020 RESID 286 (I): N 121.614 121.614 120.061 1.553 RESID 286 (I): C 175.258 175.258 178.422 -3.164 RESID 286 (I): CA 61.672 61.672 65.760 -4.088 RESID 286 (I): CB 35.367 35.367 37.803 -2.437 RESID 286 (I): H 7.897 7.897 8.011 -0.114 RESID 287 (V): N 120.630 120.630 120.512 0.118 RESID 287 (V): C 175.059 175.059 177.950 -2.891 RESID 287 (V): CA 63.791 63.791 67.197 -3.406 RESID 287 (V): CB 28.050 28.050 31.356 -3.306 RESID 287 (V): H 8.074 8.074 8.408 -0.334 RESID 288 (N): N 118.024 118.024 118.245 -0.221 RESID 288 (N): C 173.553 173.553 177.679 -4.126 RESID 288 (N): CA 54.660 54.660 55.992 -1.331 RESID 288 (N): CB 35.868 35.868 37.598 -1.730 RESID 288 (N): H 8.593 8.593 8.274 0.319 RESID 289 (D): N 119.461 119.461 120.341 -0.880 RESID 289 (D): C 175.722 175.722 178.361 -2.639 RESID 289 (D): CA 54.534 54.534 57.205 -2.671 RESID 289 (D): CB 37.273 37.273 40.205 -2.932 RESID 289 (D): H 8.089 8.089 8.460 -0.371 RESID 290 (N): N 120.079 120.079 118.722 1.357 RESID 290 (N): C 175.732 175.732 177.651 -1.919 RESID 290 (N): CA 52.586 52.586 55.769 -3.183 RESID 290 (N): CB 34.256 34.256 38.135 -3.879 RESID 290 (N): H 8.527 8.527 8.151 0.376 RESID 291 (L): N 123.651 123.651 121.245 2.406 RESID 291 (L): C 172.549 172.549 178.232 -5.683 RESID 291 (L): CA 54.337 54.337 57.962 -3.625 RESID 291 (L): CB 37.917 37.917 41.218 -3.301 RESID 291 (L): H 8.727 8.727 8.520 0.207 RESID 292 (N): N 115.787 115.787 117.404 -1.617 RESID 292 (N): C 175.649 175.649 177.972 -2.323 RESID 292 (N): CA 53.454 53.454 56.018 -2.564 RESID 292 (N): CB 34.488 34.488 37.675 -3.187 RESID 292 (N): H 8.188 8.188 8.322 -0.134 RESID 293 (N): N 117.369 117.369 119.126 -1.757 RESID 293 (N): C 174.770 174.770 177.775 -3.005 RESID 293 (N): CA 53.773 53.773 56.141 -2.368 RESID 293 (N): CB 35.711 35.711 38.369 -2.658 RESID 293 (N): H 8.170 8.170 8.167 0.003 RESID 294 (V): N 119.429 119.429 115.964 3.465 RESID 294 (V): C 175.183 175.183 177.731 -2.548 RESID 294 (V): CA 62.763 62.763 65.730 -2.967 RESID 294 (V): CB 28.450 28.450 31.333 -2.883 RESID 294 (V): H 7.971 7.971 7.784 0.187 RESID 295 (F): N 122.716 122.716 120.603 2.113 RESID 295 (F): C 176.583 176.583 178.196 -1.613 RESID 295 (F): CA 55.778 55.778 59.038 -3.260 RESID 295 (F): CB 33.736 33.736 37.932 -4.196 RESID 295 (F): H 8.283 8.283 8.065 0.218 RESID 296 (L): N 122.248 122.248 121.515 0.733 RESID 296 (L): C 177.263 177.263 179.467 -2.204 RESID 296 (L): CA 55.294 55.294 58.092 -2.798 RESID 296 (L): CB 38.616 38.616 41.653 -3.037 RESID 296 (L): H 7.967 7.967 8.529 -0.562 RESID 297 (R): N 118.949 118.949 117.449 1.500 RESID 297 (R): C 176.485 176.485 178.281 -1.796 RESID 297 (R): CA 56.596 56.596 60.147 -3.550 RESID 297 (R): CB 27.926 27.926 30.072 -2.146 RESID 297 (R): H 7.904 7.904 8.342 -0.438 RESID 298 (H): N 123.600 123.600 120.297 3.303 RESID 298 (H): C 173.310 173.310 177.223 -3.913 RESID 298 (H): CA 56.693 56.693 60.391 -3.698 RESID 298 (H): CB 27.855 27.855 30.271 -2.417 RESID 298 (H): H 9.171 9.171 8.366 0.805 RESID 299 (E): N 120.562 120.562 119.685 0.877 RESID 299 (E): C 176.248 176.248 179.100 -2.852 RESID 299 (E): CA 56.660 56.660 59.862 -3.202 RESID 299 (E): CB 25.956 25.956 29.578 -3.622 RESID 299 (E): H 8.438 8.438 8.460 -0.022 RESID 300 (R): N 118.855 118.855 118.806 0.049 RESID 300 (R): C 174.233 174.233 178.788 -4.555 RESID 300 (R): CA 56.507 56.507 59.310 -2.803 RESID 300 (R): CB 26.951 26.951 30.237 -3.286 RESID 300 (R): H 7.625 7.625 8.012 -0.387 RESID 301 (F): N 121.788 121.788 121.403 0.385 RESID 301 (F): C 174.033 174.033 177.154 -3.121 RESID 301 (F): CA 58.511 58.511 61.533 -3.022 RESID 301 (F): CB 37.233 37.233 39.017 -1.784 RESID 301 (F): H 8.105 8.105 8.694 -0.589 RESID 302 (E): N 118.112 118.112 118.585 -0.473 RESID 302 (E): C 176.598 176.598 179.336 -2.738 RESID 302 (E): CA 55.181 55.181 59.384 -4.203 RESID 302 (E): CB 27.261 27.261 28.795 -1.534 RESID 302 (E): H 8.614 8.614 8.382 0.232 RESID 303 (R): N 121.081 121.081 119.964 1.117 RESID 303 (R): C 175.930 175.930 178.792 -2.862 RESID 303 (R): CA 56.460 56.460 59.406 -2.946 RESID 303 (R): CB 26.617 26.617 30.027 -3.410 RESID 303 (R): H 8.012 8.012 8.149 -0.137 RESID 304 (F): N 118.594 118.594 117.727 0.867 RESID 304 (F): C 175.389 175.389 177.847 -2.458 RESID 304 (F): CA 56.578 56.578 61.526 -4.948 RESID 304 (F): CB 35.585 35.585 38.574 -2.989 RESID 304 (F): H 8.012 8.012 8.078 -0.066 RESID 305 (R): N 119.679 119.679 119.189 0.490 RESID 305 (R): C 174.217 174.217 177.523 -3.306 RESID 305 (R): CA 56.212 56.212 58.803 -2.591 RESID 305 (R): CB 28.037 28.037 30.297 -2.260 RESID 305 (R): H 8.398 8.398 8.008 0.390 RESID 306 (T): N 106.943 106.943 108.421 -1.478 RESID 306 (T): C 172.481 172.481 175.381 -2.900 RESID 306 (T): CA 58.879 58.879 62.016 -3.137 RESID 306 (T): CB 66.999 66.999 69.677 -2.678 RESID 306 (T): H 7.861 7.861 7.907 -0.046 RESID 307 (G): N 110.589 110.589 110.290 0.299 RESID 307 (G): CA 42.848 42.848 45.755 -2.908 RESID 307 (G): H 7.812 7.812 7.639 0.173 RESID 308 (Q): N 120.087 120.087 117.128 2.959 RESID 308 (Q): CA 52.420 52.420 54.336 -1.916 RESID 308 (Q): CB 26.559 26.559 29.340 -2.781 RESID 308 (Q): H 8.107 8.107 8.440 -0.333 N HA C CA CB H RESID 217 (I): 0.801 ----- -4.054 -2.755 -2.825 -0.113 RESID 218 (G): -1.665 ----- -1.803 -2.969 ----- -0.072 RESID 219 (K): 1.102 ----- -3.569 -2.682 -2.127 -0.271 RESID 220 (L): -2.838 ----- -1.876 -3.756 -2.697 -0.596 RESID 221 (R): -1.619 ----- -2.232 -2.194 -3.630 0.228 RESID 222 (S): 0.877 ----- -2.615 -3.171 -3.120 -0.296 RESID 223 (E): 2.684 ----- -2.874 -3.028 -4.709 -0.168 RESID 224 (L): 0.890 ----- -2.956 -3.572 -3.281 0.505 RESID 225 (E): 0.054 ----- -2.473 -3.304 -3.636 -0.300 RESID 226 (M): 0.439 ----- -2.588 -3.971 -2.661 -0.661 RESID 227 (V): 0.185 ----- -2.431 -4.379 -2.544 -0.400 RESID 228 (S): -0.021 ----- -2.489 -2.554 ----- 0.532 RESID 229 (G): 2.318 ----- -3.391 -2.809 ----- 0.227 RESID 230 (N): 1.802 ----- -3.781 -3.317 -2.856 -0.451 RESID 231 (V): -1.113 ----- -3.194 -3.144 -3.242 -0.240 RESID 232 (R): 0.403 ----- -2.957 -2.938 -3.574 0.482 RESID 233 (V): -0.706 ----- -3.745 -2.060 -3.397 -0.505 RESID 234 (M): 0.284 ----- -4.995 -2.022 -2.194 0.244 RESID 235 (S): -3.798 ----- -2.657 -3.540 -3.170 0.690 RESID 236 (E): -1.011 ----- -2.673 -2.869 -3.467 0.139 RESID 237 (M): -0.670 ----- -4.447 -2.255 -2.349 0.047 RESID 238 (L): -2.050 ----- -2.949 -2.277 -2.929 0.473 RESID 239 (T): 1.233 ----- -3.820 -3.301 -2.541 0.042 RESID 240 (E): 0.284 ----- -2.334 -3.270 -1.917 0.021 RESID 241 (L): -1.211 ----- -2.945 -1.839 -4.119 0.315 RESID 242 (V): 1.722 ----- -1.290 -4.978 -2.448 0.082 RESID 243 (P): ----- ----- -2.977 -2.256 -3.107 ----- RESID 244 (T): -5.384 ----- -3.650 -4.330 -2.921 -1.225 RESID 245 (Q): 0.307 ----- -3.817 -3.787 -2.621 0.113 RESID 246 (A): 1.070 ----- -3.350 -3.291 -3.154 -0.238 RESID 247 (E): -0.256 ----- -3.611 -2.932 -4.318 0.920 RESID 248 (P): ----- ----- -2.133 -2.566 -2.662 ----- RESID 249 (A): -0.874 ----- -1.626 -2.855 -2.524 0.559 RESID 250 (D): -1.111 ----- -3.821 -3.242 -2.189 -0.258 RESID 251 (L): -0.621 ----- -2.389 -3.662 -4.032 -0.476 RESID 252 (E): 0.484 ----- -3.688 -3.518 -3.585 0.284 RESID 253 (L): -1.259 ----- -3.060 -3.100 -3.925 -0.625 RESID 254 (L): 0.475 ----- -3.848 -2.906 -2.305 0.025 RESID 255 (Q): -1.488 ----- -2.244 -3.275 -3.253 -0.323 RESID 256 (E): 0.410 ----- -1.936 -3.830 -3.239 0.110 RESID 257 (L): 3.835 ----- -3.358 -2.416 -2.417 0.599 RESID 258 (N): 1.422 ----- -4.637 -1.649 -2.887 0.488 RESID 259 (R): -2.681 ----- -1.880 -2.933 -2.687 -0.027 RESID 260 (T): -0.293 ----- -2.370 -3.093 -2.006 0.343 RESID 261 (C): -0.570 ----- -2.330 -1.382 -2.769 1.013 RESID 262 (R): 3.242 ----- -2.657 -3.049 -3.883 0.492 RESID 263 (A): 1.459 ----- -1.476 -2.797 -3.663 -0.461 RESID 264 (M): 1.110 ----- -4.519 -2.220 -3.333 0.855 RESID 265 (Q): 0.138 ----- -4.904 -2.701 -3.169 0.500 RESID 266 (Q): -1.992 ----- -3.365 -2.869 -3.721 -0.462 RESID 267 (R): -4.680 ----- -2.571 -4.023 -3.310 -0.437 RESID 268 (V): 2.553 ----- -4.303 -1.727 -3.003 0.279 RESID 269 (L): -2.058 ----- -2.033 -2.967 -2.984 0.247 RESID 270 (E): -1.210 ----- -2.014 -3.234 -2.490 -0.185 RESID 271 (L): 2.415 ----- -2.891 -0.805 -2.635 0.121 RESID 272 (I): -5.206 ----- -3.656 -2.227 -2.012 0.304 RESID 273 (P): ----- ----- -2.486 -1.412 -2.903 ----- RESID 274 (Q): -3.794 ----- -3.156 -1.580 -0.477 0.512 RESID 275 (I): -3.455 ----- -4.514 ----- -2.824 -0.001 RESID 279 (Q): ----- ----- -0.197 ----- -3.858 ----- RESID 280 (L): -7.210 ----- ----- -1.110 -4.314 -0.122 RESID 281 (T): ----- ----- -4.429 -2.271 ----- ----- RESID 282 (E): -1.086 ----- -3.154 -3.215 -3.453 -0.955 RESID 283 (E): -0.806 ----- -2.473 -2.604 -3.222 -0.674 RESID 284 (L): 0.061 ----- -3.964 -2.901 -3.058 0.158 RESID 285 (L): -0.066 ----- -2.086 -2.883 -3.436 0.020 RESID 286 (I): 1.553 ----- -3.164 -4.088 -2.437 -0.114 RESID 287 (V): 0.118 ----- -2.891 -3.406 -3.306 -0.334 RESID 288 (N): -0.221 ----- -4.126 -1.331 -1.730 0.319 RESID 289 (D): -0.880 ----- -2.639 -2.671 -2.932 -0.371 RESID 290 (N): 1.357 ----- -1.919 -3.183 -3.879 0.376 RESID 291 (L): 2.406 ----- -5.683 -3.625 -3.301 0.207 RESID 292 (N): -1.617 ----- -2.323 -2.564 -3.187 -0.134 RESID 293 (N): -1.757 ----- -3.005 -2.368 -2.658 0.003 RESID 294 (V): 3.465 ----- -2.548 -2.967 -2.883 0.187 RESID 295 (F): 2.113 ----- -1.613 -3.260 -4.196 0.218 RESID 296 (L): 0.733 ----- -2.204 -2.798 -3.037 -0.562 RESID 297 (R): 1.500 ----- -1.796 -3.550 -2.146 -0.438 RESID 298 (H): 3.303 ----- -3.913 -3.698 -2.417 0.805 RESID 299 (E): 0.877 ----- -2.852 -3.202 -3.622 -0.022 RESID 300 (R): 0.049 ----- -4.555 -2.803 -3.286 -0.387 RESID 301 (F): 0.385 ----- -3.121 -3.022 -1.784 -0.589 RESID 302 (E): -0.473 ----- -2.738 -4.203 -1.534 0.232 RESID 303 (R): 1.117 ----- -2.862 -2.946 -3.410 -0.137 RESID 304 (F): 0.867 ----- -2.458 -4.948 -2.989 -0.066 RESID 305 (R): 0.490 ----- -3.306 -2.591 -2.260 0.390 RESID 306 (T): -1.478 ----- -2.900 -3.137 -2.678 -0.046 RESID 307 (G): 0.299 ----- ----- -2.908 ----- 0.173 RESID 308 (Q): 2.959 ----- ----- -1.916 -2.781 -0.333 DATA CS_STAT_INFO N RMS: 2.027 ppm Count: 85 Average Difference: 0.146 +/- 2.034 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.132 ppm Count: 87 Average Difference: 2.989 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 3.021 ppm Count: 88 Average Difference: 2.919 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 3.044 ppm Count: 85 Average Difference: 2.960 +/- 0.715 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 85 Average Difference: 0.004 +/- 0.444 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 119.286 0.846 RESID 216 (Q): C 175.884 175.884 177.971 -2.087 RESID 216 (Q): CA 55.654 55.654 59.279 -3.625 RESID 216 (Q): CB 26.543 26.543 28.292 -1.749 RESID 216 (Q): H 7.722 7.722 8.636 -0.914 RESID 217 (I): N 120.618 120.618 118.685 1.933 RESID 217 (I): C 174.288 174.288 178.397 -4.109 RESID 217 (I): CA 62.109 62.109 64.440 -2.331 RESID 217 (I): CB 34.606 34.606 36.183 -1.577 RESID 217 (I): H 8.234 8.234 8.413 -0.179 RESID 218 (G): N 106.818 106.818 108.298 -1.480 RESID 218 (G): C 174.294 174.294 176.474 -2.180 RESID 218 (G): CA 44.102 44.102 47.229 -3.127 RESID 218 (G): H 8.290 8.290 8.542 -0.252 RESID 219 (K): N 124.168 124.168 122.840 1.328 RESID 219 (K): C 175.103 175.103 178.975 -3.872 RESID 219 (K): CA 56.597 56.597 59.658 -3.061 RESID 219 (K): CB 30.212 30.212 32.355 -2.143 RESID 219 (K): H 7.673 7.673 8.024 -0.351 RESID 220 (L): N 118.471 118.471 120.445 -1.974 RESID 220 (L): C 176.105 176.105 178.853 -2.748 RESID 220 (L): CA 54.509 54.509 58.635 -4.126 RESID 220 (L): CB 38.992 38.992 41.770 -2.778 RESID 220 (L): H 7.737 7.737 8.391 -0.654 RESID 221 (R): N 117.401 117.401 118.152 -0.751 RESID 221 (R): C 176.196 176.196 178.822 -2.626 RESID 221 (R): CA 57.792 57.792 59.979 -2.187 RESID 221 (R): CB 26.422 26.422 30.143 -3.721 RESID 221 (R): H 8.749 8.749 8.513 0.236 RESID 222 (S): N 116.621 116.621 116.289 0.332 RESID 222 (S): C 174.082 174.082 176.648 -2.566 RESID 222 (S): CA 58.582 58.582 61.844 -3.262 RESID 222 (S): CB 59.867 59.867 63.062 -3.195 RESID 222 (S): H 8.074 8.074 8.427 -0.353 RESID 223 (E): N 124.129 124.129 121.264 2.865 RESID 223 (E): C 176.329 176.329 179.160 -2.831 RESID 223 (E): CA 56.112 56.112 58.763 -2.651 RESID 223 (E): CB 24.713 24.713 29.356 -4.643 RESID 223 (E): H 7.933 7.933 7.952 -0.019 RESID 224 (L): N 121.246 121.246 120.163 1.083 RESID 224 (L): C 176.161 176.161 179.081 -2.920 RESID 224 (L): CA 54.763 54.763 58.425 -3.662 RESID 224 (L): CB 38.424 38.424 41.661 -3.237 RESID 224 (L): H 8.896 8.896 8.365 0.531 RESID 225 (E): N 119.105 119.105 119.844 -0.739 RESID 225 (E): C 176.838 176.838 179.513 -2.675 RESID 225 (E): CA 56.181 56.181 59.361 -3.180 RESID 225 (E): CB 25.904 25.904 29.625 -3.721 RESID 225 (E): H 7.945 7.945 8.405 -0.460 RESID 226 (M): N 119.662 119.662 119.108 0.554 RESID 226 (M): C 176.072 176.072 178.656 -2.584 RESID 226 (M): CA 55.788 55.788 59.717 -3.929 RESID 226 (M): CB 30.023 30.023 32.712 -2.689 RESID 226 (M): H 7.536 7.536 7.854 -0.318 RESID 227 (V): N 119.981 119.981 119.405 0.576 RESID 227 (V): C 175.285 175.285 177.916 -2.631 RESID 227 (V): CA 62.618 62.618 66.741 -4.123 RESID 227 (V): CB 28.816 28.816 31.456 -2.639 RESID 227 (V): H 7.900 7.900 8.232 -0.332 RESID 228 (S): N 115.349 115.349 115.387 -0.038 RESID 228 (S): C 174.318 174.318 177.048 -2.730 RESID 228 (S): CA 59.142 59.142 61.460 -2.318 RESID 228 (S): H 8.856 8.856 8.555 0.301 RESID 229 (G): N 111.327 111.327 110.110 1.217 RESID 229 (G): C 172.592 172.592 175.962 -3.370 RESID 229 (G): CA 44.426 44.426 47.118 -2.692 RESID 229 (G): H 8.597 8.597 8.312 0.285 RESID 230 (N): N 122.800 122.800 121.328 1.472 RESID 230 (N): C 174.260 174.260 178.067 -3.807 RESID 230 (N): CA 52.423 52.423 55.777 -3.354 RESID 230 (N): CB 35.372 35.372 38.348 -2.976 RESID 230 (N): H 7.687 7.687 7.882 -0.195 RESID 231 (V): N 119.849 119.849 116.871 2.978 RESID 231 (V): C 174.278 174.278 177.510 -3.232 RESID 231 (V): CA 63.781 63.781 65.839 -2.058 RESID 231 (V): CB 28.381 28.381 31.496 -3.115 RESID 231 (V): H 8.249 8.249 8.463 -0.214 RESID 232 (R): N 120.982 120.982 121.700 -0.718 RESID 232 (R): C 175.510 175.510 178.541 -3.031 RESID 232 (R): CA 56.964 56.964 59.669 -2.705 RESID 232 (R): CB 26.517 26.517 30.285 -3.768 RESID 232 (R): H 8.298 8.298 7.933 0.365 RESID 233 (V): N 118.982 118.982 119.751 -0.769 RESID 233 (V): C 174.662 174.662 178.557 -3.895 RESID 233 (V): CA 64.349 64.349 66.387 -2.038 RESID 233 (V): CB 28.358 28.358 31.769 -3.411 RESID 233 (V): H 7.689 7.689 8.001 -0.312 RESID 234 (M): N 118.900 118.900 117.954 0.946 RESID 234 (M): C 174.108 174.108 178.861 -4.753 RESID 234 (M): CA 57.603 57.603 59.447 -1.844 RESID 234 (M): CB 30.073 30.073 32.624 -2.551 RESID 234 (M): H 8.504 8.504 8.372 0.132 RESID 235 (S): N 111.867 111.867 114.884 -3.017 RESID 235 (S): C 174.226 174.226 176.954 -2.728 RESID 235 (S): CA 58.325 58.325 61.395 -3.070 RESID 235 (S): CB 60.022 60.022 62.812 -2.790 RESID 235 (S): H 8.875 8.875 8.325 0.550 RESID 236 (E): N 120.993 120.993 122.970 -1.977 RESID 236 (E): C 176.365 176.365 178.946 -2.581 RESID 236 (E): CA 56.471 56.471 59.203 -2.732 RESID 236 (E): CB 26.050 26.050 29.502 -3.452 RESID 236 (E): H 8.325 8.325 8.217 0.108 RESID 237 (M): N 118.424 118.424 119.169 -0.745 RESID 237 (M): C 173.979 173.979 178.551 -4.572 RESID 237 (M): CA 57.773 57.773 59.809 -2.036 RESID 237 (M): CB 30.488 30.488 32.854 -2.366 RESID 237 (M): H 8.497 8.497 8.319 0.178 RESID 238 (L): N 115.493 115.493 118.044 -2.551 RESID 238 (L): C 175.229 175.229 178.303 -3.074 RESID 238 (L): CA 53.967 53.967 56.469 -2.502 RESID 238 (L): CB 38.498 38.498 41.311 -2.813 RESID 238 (L): H 8.065 8.065 7.823 0.242 RESID 239 (T): N 115.280 115.280 114.131 1.149 RESID 239 (T): C 172.074 172.074 175.955 -3.881 RESID 239 (T): CA 62.017 62.017 65.444 -3.427 RESID 239 (T): CB 66.183 66.183 68.658 -2.475 RESID 239 (T): H 7.786 7.786 7.553 0.233 RESID 240 (E): N 119.535 119.535 119.361 0.174 RESID 240 (E): C 174.572 174.572 176.907 -2.335 RESID 240 (E): CA 54.950 54.950 58.499 -3.549 RESID 240 (E): CB 28.573 28.573 30.401 -1.828 RESID 240 (E): H 7.950 7.950 7.912 0.038 RESID 241 (L): N 118.830 118.830 119.692 -0.862 RESID 241 (L): C 173.195 173.195 175.954 -2.759 RESID 241 (L): CA 51.771 51.771 53.425 -1.654 RESID 241 (L): CB 39.853 39.853 44.357 -4.504 RESID 241 (L): H 8.200 8.200 7.958 0.242 RESID 242 (V): N 125.438 125.438 124.153 1.285 RESID 242 (V): C 174.010 174.010 175.333 -1.323 RESID 242 (V): CA 56.878 56.878 62.164 -5.286 RESID 242 (V): CB 29.360 29.360 31.793 -2.433 RESID 242 (V): H 8.681 8.681 8.677 0.004 RESID 243 (P): C 174.062 174.062 177.040 -2.978 RESID 243 (P): CA 63.189 63.189 65.444 -2.255 RESID 243 (P): CB 28.862 28.862 31.991 -3.129 RESID 244 (T): N 100.600 100.600 105.953 -5.353 RESID 244 (T): C 171.681 171.681 175.361 -3.680 RESID 244 (T): CA 59.255 59.255 63.611 -4.356 RESID 244 (T): CB 65.590 65.590 68.513 -2.923 RESID 244 (T): H 6.989 6.989 8.232 -1.243 RESID 245 (Q): N 119.040 119.040 118.742 0.298 RESID 245 (Q): C 172.144 172.144 175.979 -3.835 RESID 245 (Q): CA 51.589 51.589 55.400 -3.811 RESID 245 (Q): CB 27.300 27.300 29.896 -2.596 RESID 245 (Q): H 7.760 7.760 7.665 0.095 RESID 246 (A): N 124.145 124.145 123.089 1.056 RESID 246 (A): C 173.618 173.618 176.950 -3.332 RESID 246 (A): CA 49.243 49.243 52.536 -3.293 RESID 246 (A): CB 16.319 16.319 19.473 -3.154 RESID 246 (A): H 7.396 7.396 7.652 -0.256 RESID 247 (E): N 124.137 124.137 124.248 -0.111 RESID 247 (E): C 172.922 172.922 176.527 -3.605 RESID 247 (E): CA 51.813 51.813 54.827 -3.014 RESID 247 (E): CB 25.936 25.936 30.229 -4.293 RESID 247 (E): H 9.570 9.570 8.653 0.917 RESID 248 (P): C 175.691 175.691 177.822 -2.131 RESID 248 (P): CA 63.398 63.398 65.971 -2.573 RESID 248 (P): CB 28.855 28.855 31.520 -2.665 RESID 249 (A): N 118.344 118.344 119.340 -0.996 RESID 249 (A): C 178.040 178.040 179.656 -1.616 RESID 249 (A): CA 52.281 52.281 55.146 -2.865 RESID 249 (A): CB 15.317 15.317 17.825 -2.508 RESID 249 (A): H 8.887 8.887 8.308 0.579 RESID 250 (D): N 118.303 118.303 119.337 -1.034 RESID 250 (D): C 174.875 174.875 178.689 -3.814 RESID 250 (D): CA 53.880 53.880 57.124 -3.244 RESID 250 (D): CB 38.062 38.062 40.235 -2.173 RESID 250 (D): H 7.302 7.302 7.585 -0.283 RESID 251 (L): N 119.787 119.787 120.357 -0.570 RESID 251 (L): C 176.701 176.701 179.092 -2.391 RESID 251 (L): CA 54.573 54.573 58.225 -3.652 RESID 251 (L): CB 37.799 37.799 41.822 -4.023 RESID 251 (L): H 7.909 7.909 8.393 -0.484 RESID 252 (E): N 120.267 120.267 119.804 0.463 RESID 252 (E): C 175.517 175.517 179.194 -3.677 RESID 252 (E): CA 56.046 56.046 59.582 -3.536 RESID 252 (E): CB 25.980 25.980 29.553 -3.573 RESID 252 (E): H 8.501 8.501 8.218 0.283 RESID 253 (L): N 121.018 121.018 122.247 -1.229 RESID 253 (L): C 175.463 175.463 178.534 -3.071 RESID 253 (L): CA 54.798 54.798 57.907 -3.109 RESID 253 (L): CB 37.980 37.980 41.901 -3.921 RESID 253 (L): H 7.546 7.546 8.090 -0.544 RESID 254 (L): N 119.271 119.271 118.535 0.736 RESID 254 (L): C 175.535 175.535 179.297 -3.762 RESID 254 (L): CA 55.245 55.245 58.059 -2.813 RESID 254 (L): CB 39.127 39.127 41.325 -2.198 RESID 254 (L): H 8.420 8.420 8.356 0.064 RESID 255 (Q): N 117.933 117.933 119.409 -1.476 RESID 255 (Q): C 176.052 176.052 178.296 -2.244 RESID 255 (Q): CA 55.779 55.779 59.060 -3.281 RESID 255 (Q): CB 25.056 25.056 28.328 -3.272 RESID 255 (Q): H 8.158 8.158 8.527 -0.369 RESID 256 (E): N 120.823 120.823 120.431 0.392 RESID 256 (E): C 177.433 177.433 179.372 -1.939 RESID 256 (E): CA 55.639 55.639 59.465 -3.826 RESID 256 (E): CB 26.331 26.331 29.552 -3.221 RESID 256 (E): H 8.216 8.216 8.138 0.078 RESID 257 (L): N 123.818 123.818 119.942 3.876 RESID 257 (L): C 175.261 175.261 178.621 -3.360 RESID 257 (L): CA 55.548 55.548 57.983 -2.436 RESID 257 (L): CB 39.017 39.017 41.449 -2.432 RESID 257 (L): H 9.221 9.221 8.566 0.655 RESID 258 (N): N 119.504 119.504 117.704 1.800 RESID 258 (N): C 173.052 173.052 177.566 -4.514 RESID 258 (N): CA 55.145 55.145 56.822 -1.677 RESID 258 (N): CB 35.879 35.879 38.742 -2.863 RESID 258 (N): H 8.840 8.840 8.359 0.481 RESID 259 (R): N 117.032 117.032 119.744 -2.712 RESID 259 (R): C 176.967 176.967 178.837 -1.870 RESID 259 (R): CA 57.059 57.059 59.998 -2.939 RESID 259 (R): CB 27.532 27.532 30.206 -2.674 RESID 259 (R): H 8.217 8.217 8.302 -0.085 RESID 260 (T): N 116.860 116.860 117.175 -0.315 RESID 260 (T): C 174.260 174.260 176.594 -2.334 RESID 260 (T): CA 63.942 63.942 67.014 -3.072 RESID 260 (T): CB 66.428 66.428 68.397 -1.969 RESID 260 (T): H 8.516 8.516 8.126 0.390 RESID 261 (C): N 119.944 119.944 120.482 -0.538 RESID 261 (C): C 174.424 174.424 176.766 -2.342 RESID 261 (C): CA 61.954 61.954 63.265 -1.311 RESID 261 (C): CB 23.613 23.613 26.339 -2.726 RESID 261 (C): H 9.419 9.419 8.308 1.111 RESID 262 (R): N 122.987 122.987 119.604 3.383 RESID 262 (R): C 176.031 176.031 178.473 -2.442 RESID 262 (R): CA 56.406 56.406 59.514 -3.108 RESID 262 (R): CB 26.096 26.096 29.977 -3.881 RESID 262 (R): H 8.858 8.858 8.480 0.378 RESID 263 (A): N 124.452 124.452 123.379 1.073 RESID 263 (A): C 178.320 178.320 179.724 -1.404 RESID 263 (A): CA 52.209 52.209 55.031 -2.822 RESID 263 (A): CB 14.774 14.774 18.415 -3.640 RESID 263 (A): H 7.541 7.541 8.114 -0.573 RESID 264 (M): N 118.621 118.621 117.639 0.982 RESID 264 (M): C 174.346 174.346 178.528 -4.182 RESID 264 (M): CA 57.217 57.217 59.056 -1.839 RESID 264 (M): CB 29.131 29.131 32.558 -3.427 RESID 264 (M): H 9.019 9.019 8.073 0.946 RESID 265 (Q): N 119.286 119.286 120.327 -1.041 RESID 265 (Q): C 173.685 173.685 178.221 -4.536 RESID 265 (Q): CA 56.680 56.680 59.517 -2.837 RESID 265 (Q): CB 25.289 25.289 28.675 -3.386 RESID 265 (Q): H 9.002 9.002 8.432 0.570 RESID 266 (Q): N 117.191 117.191 118.909 -1.718 RESID 266 (Q): C 175.243 175.243 178.664 -3.421 RESID 266 (Q): CA 56.238 56.238 59.008 -2.771 RESID 266 (Q): CB 24.736 24.736 28.481 -3.745 RESID 266 (Q): H 7.659 7.659 8.223 -0.564 RESID 267 (R): N 115.138 115.138 119.794 -4.656 RESID 267 (R): C 176.405 176.405 178.910 -2.505 RESID 267 (R): CA 55.376 55.376 59.517 -4.141 RESID 267 (R): CB 26.969 26.969 30.172 -3.203 RESID 267 (R): H 7.364 7.364 7.754 -0.390 RESID 268 (V): N 122.369 122.369 120.136 2.233 RESID 268 (V): C 173.947 173.947 177.664 -3.717 RESID 268 (V): CA 64.595 64.595 66.553 -1.958 RESID 268 (V): CB 28.647 28.647 31.677 -3.030 RESID 268 (V): H 8.437 8.437 7.777 0.660 RESID 269 (L): N 117.363 117.363 119.534 -2.171 RESID 269 (L): C 177.233 177.233 178.762 -1.529 RESID 269 (L): CA 54.760 54.760 57.571 -2.811 RESID 269 (L): CB 38.563 38.563 41.639 -3.076 RESID 269 (L): H 8.467 8.467 8.149 0.318 RESID 270 (E): N 116.861 116.861 118.151 -1.290 RESID 270 (E): C 175.279 175.279 177.871 -2.592 RESID 270 (E): CA 55.082 55.082 58.625 -3.543 RESID 270 (E): CB 27.296 27.296 30.187 -2.891 RESID 270 (E): H 7.785 7.785 7.795 -0.010 RESID 271 (L): N 121.119 121.119 119.069 2.050 RESID 271 (L): C 175.019 175.019 179.395 -4.376 RESID 271 (L): CA 53.793 53.793 57.353 -3.560 RESID 271 (L): CB 39.961 39.961 42.350 -2.389 RESID 271 (L): H 7.873 7.873 7.780 0.093 RESID 272 (I): N 116.835 116.835 120.454 -3.619 RESID 272 (I): C 171.912 171.912 175.619 -3.707 RESID 272 (I): CA 65.106 65.106 67.462 -2.356 RESID 272 (I): CB 33.960 33.960 35.583 -1.623 RESID 272 (I): H 7.517 7.517 8.323 -0.806 RESID 273 (P): C 174.358 174.358 176.853 -2.495 RESID 273 (P): CA 61.682 61.682 64.282 -2.600 RESID 273 (P): CB 28.405 28.405 30.924 -2.519 RESID 274 (Q): N 113.973 113.973 116.872 -2.899 RESID 274 (Q): C 172.799 172.799 175.572 -2.773 RESID 274 (Q): CA 52.980 52.980 54.918 -1.938 RESID 274 (Q): CB 27.888 27.888 29.480 -1.592 RESID 274 (Q): H 7.970 7.970 7.762 0.208 RESID 275 (I): N 117.568 117.568 122.404 -4.836 RESID 275 (I): C 171.154 171.154 175.537 -4.383 RESID 275 (I): CB 35.427 35.427 38.281 -2.853 RESID 275 (I): H 7.324 7.324 7.278 0.046 RESID 279 (Q): C 175.243 175.243 175.207 0.036 RESID 279 (Q): CB 24.649 24.649 30.944 -6.295 RESID 280 (L): N 119.791 119.791 124.376 -4.585 RESID 280 (L): CA 53.856 53.856 55.064 -1.208 RESID 280 (L): CB 38.819 38.819 43.148 -4.330 RESID 280 (L): H 8.403 8.403 8.784 -0.381 RESID 281 (T): C 172.098 172.098 176.625 -4.527 RESID 281 (T): CA 65.090 65.090 67.081 -1.991 RESID 282 (E): N 119.449 119.449 120.757 -1.308 RESID 282 (E): C 175.603 175.603 178.752 -3.149 RESID 282 (E): CA 56.717 56.717 60.089 -3.372 RESID 282 (E): CB 25.944 25.944 29.312 -3.369 RESID 282 (E): H 7.694 7.694 8.762 -1.068 RESID 283 (E): N 118.293 118.293 118.596 -0.303 RESID 283 (E): C 176.332 176.332 178.969 -2.637 RESID 283 (E): CA 56.514 56.514 59.086 -2.571 RESID 283 (E): CB 26.038 26.038 29.255 -3.217 RESID 283 (E): H 7.737 7.737 8.350 -0.613 RESID 284 (L): N 120.001 120.001 121.807 -1.806 RESID 284 (L): C 175.288 175.288 178.246 -2.958 RESID 284 (L): CA 55.205 55.205 57.993 -2.788 RESID 284 (L): CB 38.787 38.787 41.735 -2.948 RESID 284 (L): H 8.517 8.517 7.919 0.598 RESID 285 (L): N 119.212 119.212 118.983 0.229 RESID 285 (L): C 177.226 177.226 179.212 -1.986 RESID 285 (L): CA 55.113 55.113 58.218 -3.105 RESID 285 (L): CB 38.109 38.109 41.510 -3.401 RESID 285 (L): H 8.235 8.235 8.191 0.044 RESID 286 (I): N 121.614 121.614 120.173 1.441 RESID 286 (I): C 175.258 175.258 178.363 -3.105 RESID 286 (I): CA 61.672 61.672 65.761 -4.089 RESID 286 (I): CB 35.367 35.367 37.751 -2.384 RESID 286 (I): H 7.897 7.897 8.122 -0.225 RESID 287 (V): N 120.630 120.630 120.237 0.393 RESID 287 (V): C 175.059 175.059 177.966 -2.907 RESID 287 (V): CA 63.791 63.791 67.275 -3.484 RESID 287 (V): CB 28.050 28.050 31.442 -3.392 RESID 287 (V): H 8.074 8.074 8.323 -0.249 RESID 288 (N): N 118.024 118.024 118.014 0.010 RESID 288 (N): C 173.553 173.553 177.707 -4.154 RESID 288 (N): CA 54.660 54.660 55.941 -1.282 RESID 288 (N): CB 35.868 35.868 37.603 -1.735 RESID 288 (N): H 8.593 8.593 8.167 0.426 RESID 289 (D): N 119.461 119.461 120.258 -0.797 RESID 289 (D): C 175.722 175.722 178.376 -2.654 RESID 289 (D): CA 54.534 54.534 57.233 -2.699 RESID 289 (D): CB 37.273 37.273 40.195 -2.922 RESID 289 (D): H 8.089 8.089 8.521 -0.432 RESID 290 (N): N 120.079 120.079 118.647 1.432 RESID 290 (N): C 175.732 175.732 177.503 -1.771 RESID 290 (N): CA 52.586 52.586 55.555 -2.969 RESID 290 (N): CB 34.256 34.256 38.228 -3.972 RESID 290 (N): H 8.527 8.527 8.231 0.296 RESID 291 (L): N 123.651 123.651 121.932 1.719 RESID 291 (L): C 172.549 172.549 177.790 -5.241 RESID 291 (L): CA 54.337 54.337 58.001 -3.663 RESID 291 (L): CB 37.917 37.917 41.502 -3.585 RESID 291 (L): H 8.727 8.727 8.369 0.358 RESID 292 (N): N 115.787 115.787 118.002 -2.215 RESID 292 (N): C 175.649 175.649 177.870 -2.221 RESID 292 (N): CA 53.454 53.454 56.057 -2.603 RESID 292 (N): CB 34.488 34.488 37.585 -3.097 RESID 292 (N): H 8.188 8.188 8.306 -0.118 RESID 293 (N): N 117.369 117.369 119.801 -2.432 RESID 293 (N): C 174.770 174.770 177.827 -3.057 RESID 293 (N): CA 53.773 53.773 56.102 -2.329 RESID 293 (N): CB 35.711 35.711 38.175 -2.464 RESID 293 (N): H 8.170 8.170 8.133 0.037 RESID 294 (V): N 119.429 119.429 120.818 -1.389 RESID 294 (V): C 175.183 175.183 177.997 -2.814 RESID 294 (V): CA 62.763 62.763 66.930 -4.167 RESID 294 (V): CB 28.450 28.450 31.675 -3.225 RESID 294 (V): H 7.971 7.971 8.187 -0.216 RESID 295 (F): N 122.716 122.716 118.648 4.068 RESID 295 (F): C 176.583 176.583 178.710 -2.127 RESID 295 (F): CA 55.778 55.778 59.999 -4.221 RESID 295 (F): CB 33.736 33.736 37.498 -3.761 RESID 295 (F): H 8.283 8.283 8.022 0.261 RESID 296 (L): N 122.248 122.248 120.032 2.216 RESID 296 (L): C 177.263 177.263 179.691 -2.428 RESID 296 (L): CA 55.294 55.294 58.109 -2.815 RESID 296 (L): CB 38.616 38.616 41.716 -3.100 RESID 296 (L): H 7.967 7.967 8.568 -0.601 RESID 297 (R): N 118.949 118.949 117.540 1.409 RESID 297 (R): C 176.485 176.485 178.630 -2.145 RESID 297 (R): CA 56.596 56.596 59.870 -3.274 RESID 297 (R): CB 27.926 27.926 30.189 -2.263 RESID 297 (R): H 7.904 7.904 8.297 -0.393 RESID 298 (H): N 123.600 123.600 120.076 3.524 RESID 298 (H): C 173.310 173.310 177.029 -3.719 RESID 298 (H): CA 56.693 56.693 60.301 -3.608 RESID 298 (H): CB 27.855 27.855 30.434 -2.579 RESID 298 (H): H 9.171 9.171 8.821 0.350 RESID 299 (E): N 120.562 120.562 119.954 0.608 RESID 299 (E): C 176.248 176.248 178.763 -2.515 RESID 299 (E): CA 56.660 56.660 59.698 -3.038 RESID 299 (E): CB 25.956 25.956 29.643 -3.687 RESID 299 (E): H 8.438 8.438 8.539 -0.101 RESID 300 (R): N 118.855 118.855 119.512 -0.657 RESID 300 (R): C 174.233 174.233 178.381 -4.148 RESID 300 (R): CA 56.507 56.507 59.682 -3.175 RESID 300 (R): CB 26.951 26.951 30.190 -3.239 RESID 300 (R): H 7.625 7.625 8.113 -0.488 RESID 301 (F): N 121.788 121.788 120.300 1.488 RESID 301 (F): C 174.033 174.033 177.591 -3.558 RESID 301 (F): CA 58.511 58.511 61.596 -3.084 RESID 301 (F): CB 37.233 37.233 38.943 -1.710 RESID 301 (F): H 8.105 8.105 8.415 -0.310 RESID 302 (E): N 118.112 118.112 118.565 -0.453 RESID 302 (E): C 176.598 176.598 179.374 -2.776 RESID 302 (E): CA 55.181 55.181 59.489 -4.308 RESID 302 (E): CB 27.261 27.261 28.818 -1.557 RESID 302 (E): H 8.614 8.614 8.334 0.280 RESID 303 (R): N 121.081 121.081 119.808 1.273 RESID 303 (R): C 175.930 175.930 178.800 -2.870 RESID 303 (R): CA 56.460 56.460 59.363 -2.903 RESID 303 (R): CB 26.617 26.617 30.058 -3.441 RESID 303 (R): H 8.012 8.012 8.219 -0.207 RESID 304 (F): N 118.594 118.594 118.645 -0.051 RESID 304 (F): C 175.389 175.389 178.247 -2.858 RESID 304 (F): CA 56.578 56.578 61.343 -4.764 RESID 304 (F): CB 35.585 35.585 38.736 -3.151 RESID 304 (F): H 8.012 8.012 7.992 0.020 RESID 305 (R): N 119.679 119.679 119.248 0.431 RESID 305 (R): C 174.217 174.217 177.542 -3.325 RESID 305 (R): CA 56.212 56.212 58.865 -2.653 RESID 305 (R): CB 28.037 28.037 30.267 -2.230 RESID 305 (R): H 8.398 8.398 8.030 0.368 RESID 306 (T): N 106.943 106.943 108.405 -1.462 RESID 306 (T): C 172.481 172.481 175.429 -2.948 RESID 306 (T): CA 58.879 58.879 62.192 -3.313 RESID 306 (T): CB 66.999 66.999 69.730 -2.731 RESID 306 (T): H 7.861 7.861 7.887 -0.026 RESID 307 (G): N 110.589 110.589 110.355 0.234 RESID 307 (G): CA 42.848 42.848 45.680 -2.832 RESID 307 (G): H 7.812 7.812 7.694 0.118 RESID 308 (Q): N 120.087 120.087 117.162 2.925 RESID 308 (Q): CA 52.420 52.420 54.358 -1.938 RESID 308 (Q): CB 26.559 26.559 29.252 -2.693 RESID 308 (Q): H 8.107 8.107 8.544 -0.437 N HA C CA CB H RESID 217 (I): 1.933 ----- -4.109 -2.331 -1.577 -0.179 RESID 218 (G): -1.480 ----- -2.180 -3.127 ----- -0.252 RESID 219 (K): 1.328 ----- -3.872 -3.061 -2.143 -0.351 RESID 220 (L): -1.974 ----- -2.748 -4.126 -2.778 -0.654 RESID 221 (R): -0.751 ----- -2.626 -2.187 -3.721 0.236 RESID 222 (S): 0.332 ----- -2.566 -3.262 -3.195 -0.353 RESID 223 (E): 2.865 ----- -2.831 -2.651 -4.643 -0.019 RESID 224 (L): 1.083 ----- -2.920 -3.662 -3.237 0.531 RESID 225 (E): -0.739 ----- -2.675 -3.180 -3.721 -0.460 RESID 226 (M): 0.554 ----- -2.584 -3.929 -2.689 -0.318 RESID 227 (V): 0.576 ----- -2.631 -4.123 -2.639 -0.332 RESID 228 (S): -0.038 ----- -2.730 -2.318 ----- 0.301 RESID 229 (G): 1.217 ----- -3.370 -2.692 ----- 0.285 RESID 230 (N): 1.472 ----- -3.807 -3.354 -2.976 -0.195 RESID 231 (V): 2.978 ----- -3.232 -2.058 -3.115 -0.214 RESID 232 (R): -0.718 ----- -3.031 -2.705 -3.768 0.365 RESID 233 (V): -0.769 ----- -3.895 -2.038 -3.411 -0.312 RESID 234 (M): 0.946 ----- -4.753 -1.844 -2.551 0.132 RESID 235 (S): -3.017 ----- -2.728 -3.070 -2.790 0.550 RESID 236 (E): -1.977 ----- -2.581 -2.732 -3.452 0.108 RESID 237 (M): -0.745 ----- -4.572 -2.036 -2.366 0.178 RESID 238 (L): -2.551 ----- -3.074 -2.502 -2.813 0.242 RESID 239 (T): 1.149 ----- -3.881 -3.427 -2.475 0.233 RESID 240 (E): 0.174 ----- -2.335 -3.549 -1.828 0.038 RESID 241 (L): -0.862 ----- -2.759 -1.654 -4.504 0.242 RESID 242 (V): 1.285 ----- -1.323 -5.286 -2.433 0.004 RESID 243 (P): ----- ----- -2.978 -2.255 -3.129 ----- RESID 244 (T): -5.353 ----- -3.680 -4.356 -2.923 -1.243 RESID 245 (Q): 0.298 ----- -3.835 -3.811 -2.596 0.095 RESID 246 (A): 1.056 ----- -3.332 -3.293 -3.154 -0.256 RESID 247 (E): -0.111 ----- -3.605 -3.014 -4.293 0.917 RESID 248 (P): ----- ----- -2.131 -2.573 -2.665 ----- RESID 249 (A): -0.996 ----- -1.616 -2.865 -2.508 0.579 RESID 250 (D): -1.034 ----- -3.814 -3.244 -2.173 -0.283 RESID 251 (L): -0.570 ----- -2.391 -3.652 -4.023 -0.484 RESID 252 (E): 0.463 ----- -3.677 -3.536 -3.573 0.283 RESID 253 (L): -1.229 ----- -3.071 -3.109 -3.921 -0.544 RESID 254 (L): 0.736 ----- -3.762 -2.813 -2.198 0.064 RESID 255 (Q): -1.476 ----- -2.244 -3.281 -3.272 -0.369 RESID 256 (E): 0.392 ----- -1.939 -3.826 -3.221 0.078 RESID 257 (L): 3.876 ----- -3.360 -2.436 -2.432 0.655 RESID 258 (N): 1.800 ----- -4.514 -1.677 -2.863 0.481 RESID 259 (R): -2.712 ----- -1.870 -2.939 -2.674 -0.085 RESID 260 (T): -0.315 ----- -2.334 -3.072 -1.969 0.390 RESID 261 (C): -0.538 ----- -2.342 -1.311 -2.726 1.111 RESID 262 (R): 3.383 ----- -2.442 -3.108 -3.881 0.378 RESID 263 (A): 1.073 ----- -1.404 -2.822 -3.640 -0.573 RESID 264 (M): 0.982 ----- -4.182 -1.839 -3.427 0.946 RESID 265 (Q): -1.041 ----- -4.536 -2.837 -3.386 0.570 RESID 266 (Q): -1.718 ----- -3.421 -2.771 -3.745 -0.564 RESID 267 (R): -4.656 ----- -2.505 -4.141 -3.203 -0.390 RESID 268 (V): 2.233 ----- -3.717 -1.958 -3.030 0.660 RESID 269 (L): -2.171 ----- -1.529 -2.811 -3.076 0.318 RESID 270 (E): -1.290 ----- -2.592 -3.543 -2.891 -0.010 RESID 271 (L): 2.050 ----- -4.376 -3.560 -2.389 0.093 RESID 272 (I): -3.619 ----- -3.707 -2.356 -1.623 -0.806 RESID 273 (P): ----- ----- -2.495 -2.600 -2.519 ----- RESID 274 (Q): -2.899 ----- -2.773 -1.938 -1.592 0.208 RESID 275 (I): -4.836 ----- -4.383 ----- -2.853 0.046 RESID 279 (Q): ----- ----- 0.036 ----- -6.295 ----- RESID 280 (L): -4.585 ----- ----- -1.208 -4.330 -0.381 RESID 281 (T): ----- ----- -4.527 -1.991 ----- ----- RESID 282 (E): -1.308 ----- -3.149 -3.372 -3.369 -1.068 RESID 283 (E): -0.303 ----- -2.637 -2.571 -3.217 -0.613 RESID 284 (L): -1.806 ----- -2.958 -2.788 -2.948 0.598 RESID 285 (L): 0.229 ----- -1.986 -3.105 -3.401 0.044 RESID 286 (I): 1.441 ----- -3.105 -4.089 -2.384 -0.225 RESID 287 (V): 0.393 ----- -2.907 -3.484 -3.392 -0.249 RESID 288 (N): 0.010 ----- -4.154 -1.282 -1.735 0.426 RESID 289 (D): -0.797 ----- -2.654 -2.699 -2.922 -0.432 RESID 290 (N): 1.432 ----- -1.771 -2.969 -3.972 0.296 RESID 291 (L): 1.719 ----- -5.241 -3.663 -3.585 0.358 RESID 292 (N): -2.215 ----- -2.221 -2.603 -3.097 -0.118 RESID 293 (N): -2.432 ----- -3.057 -2.329 -2.464 0.037 RESID 294 (V): -1.389 ----- -2.814 -4.167 -3.225 -0.216 RESID 295 (F): 4.068 ----- -2.127 -4.221 -3.761 0.261 RESID 296 (L): 2.216 ----- -2.428 -2.815 -3.100 -0.601 RESID 297 (R): 1.409 ----- -2.145 -3.274 -2.263 -0.393 RESID 298 (H): 3.524 ----- -3.719 -3.608 -2.579 0.350 RESID 299 (E): 0.608 ----- -2.515 -3.038 -3.687 -0.101 RESID 300 (R): -0.657 ----- -4.148 -3.175 -3.239 -0.488 RESID 301 (F): 1.488 ----- -3.558 -3.084 -1.710 -0.310 RESID 302 (E): -0.453 ----- -2.776 -4.308 -1.557 0.280 RESID 303 (R): 1.273 ----- -2.870 -2.903 -3.441 -0.207 RESID 304 (F): -0.051 ----- -2.858 -4.764 -3.151 0.020 RESID 305 (R): 0.431 ----- -3.325 -2.653 -2.230 0.368 RESID 306 (T): -1.462 ----- -2.948 -3.313 -2.731 -0.026 RESID 307 (G): 0.234 ----- ----- -2.832 ----- 0.118 RESID 308 (Q): 2.925 ----- ----- -1.938 -2.693 -0.437 DATA CS_STAT_INFO N RMS: 1.949 ppm Count: 85 Average Difference: 0.108 +/- 1.958 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.129 ppm Count: 87 Average Difference: 3.000 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 3.080 ppm Count: 88 Average Difference: 2.979 +/- 0.788 ppm DATA CS_STAT_INFO CB RMS: 3.095 ppm Count: 85 Average Difference: 2.995 +/- 0.785 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 85 Average Difference: 0.018 +/- 0.446 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 216 (Q): N 120.132 120.132 120.771 -0.639 RESID 216 (Q): C 175.884 175.884 177.985 -2.101 RESID 216 (Q): CA 55.654 55.654 58.797 -3.143 RESID 216 (Q): CB 26.543 26.543 28.044 -1.501 RESID 216 (Q): H 7.722 7.722 8.815 -1.093 RESID 217 (I): N 120.618 120.618 118.792 1.826 RESID 217 (I): C 174.288 174.288 177.280 -2.992 RESID 217 (I): CA 62.109 62.109 63.700 -1.591 RESID 217 (I): CB 34.606 34.606 37.563 -2.957 RESID 217 (I): H 8.234 8.234 8.146 0.088 RESID 218 (G): N 106.818 106.818 108.335 -1.517 RESID 218 (G): C 174.294 174.294 175.911 -1.617 RESID 218 (G): CA 44.102 44.102 47.000 -2.898 RESID 218 (G): H 8.290 8.290 8.276 0.014 RESID 219 (K): N 124.168 124.168 123.053 1.115 RESID 219 (K): C 175.103 175.103 178.719 -3.616 RESID 219 (K): CA 56.597 56.597 59.281 -2.684 RESID 219 (K): CB 30.212 30.212 32.322 -2.110 RESID 219 (K): H 7.673 7.673 8.001 -0.328 RESID 220 (L): N 118.471 118.471 121.316 -2.845 RESID 220 (L): C 176.105 176.105 178.093 -1.988 RESID 220 (L): CA 54.509 54.509 58.141 -3.632 RESID 220 (L): CB 38.992 38.992 41.696 -2.704 RESID 220 (L): H 7.737 7.737 8.259 -0.522 RESID 221 (R): N 117.401 117.401 118.852 -1.451 RESID 221 (R): C 176.196 176.196 178.826 -2.630 RESID 221 (R): CA 57.792 57.792 60.283 -2.491 RESID 221 (R): CB 26.422 26.422 29.917 -3.495 RESID 221 (R): H 8.749 8.749 8.202 0.547 RESID 222 (S): N 116.621 116.621 115.457 1.164 RESID 222 (S): C 174.082 174.082 176.595 -2.513 RESID 222 (S): CA 58.582 58.582 61.711 -3.129 RESID 222 (S): CB 59.867 59.867 63.055 -3.188 RESID 222 (S): H 8.074 8.074 8.175 -0.101 RESID 223 (E): N 124.129 124.129 121.880 2.249 RESID 223 (E): C 176.329 176.329 179.189 -2.860 RESID 223 (E): CA 56.112 56.112 59.230 -3.118 RESID 223 (E): CB 24.713 24.713 29.480 -4.767 RESID 223 (E): H 7.933 7.933 8.180 -0.247 RESID 224 (L): N 121.246 121.246 119.806 1.440 RESID 224 (L): C 176.161 176.161 178.862 -2.701 RESID 224 (L): CA 54.763 54.763 58.420 -3.657 RESID 224 (L): CB 38.424 38.424 41.558 -3.134 RESID 224 (L): H 8.896 8.896 8.508 0.388 RESID 225 (E): N 119.105 119.105 120.232 -1.127 RESID 225 (E): C 176.838 176.838 179.196 -2.358 RESID 225 (E): CA 56.181 56.181 59.327 -3.146 RESID 225 (E): CB 25.904 25.904 29.679 -3.775 RESID 225 (E): H 7.945 7.945 7.998 -0.053 RESID 226 (M): N 119.662 119.662 118.285 1.377 RESID 226 (M): C 176.072 176.072 178.725 -2.653 RESID 226 (M): CA 55.788 55.788 59.539 -3.752 RESID 226 (M): CB 30.023 30.023 32.738 -2.715 RESID 226 (M): H 7.536 7.536 8.003 -0.467 RESID 227 (V): N 119.981 119.981 119.978 0.003 RESID 227 (V): C 175.285 175.285 177.883 -2.598 RESID 227 (V): CA 62.618 62.618 66.922 -4.304 RESID 227 (V): CB 28.816 28.816 31.422 -2.606 RESID 227 (V): H 7.900 7.900 8.461 -0.561 RESID 228 (S): N 115.349 115.349 114.971 0.378 RESID 228 (S): C 174.318 174.318 177.070 -2.752 RESID 228 (S): CA 59.142 59.142 61.341 -2.199 RESID 228 (S): H 8.856 8.856 8.206 0.650 RESID 229 (G): N 111.327 111.327 110.637 0.690 RESID 229 (G): C 172.592 172.592 176.010 -3.418 RESID 229 (G): CA 44.426 44.426 47.181 -2.755 RESID 229 (G): H 8.597 8.597 8.327 0.270 RESID 230 (N): N 122.800 122.800 121.029 1.771 RESID 230 (N): C 174.260 174.260 178.081 -3.821 RESID 230 (N): CA 52.423 52.423 55.642 -3.219 RESID 230 (N): CB 35.372 35.372 38.229 -2.857 RESID 230 (N): H 7.687 7.687 8.191 -0.504 RESID 231 (V): N 119.849 119.849 121.170 -1.321 RESID 231 (V): C 174.278 174.278 177.406 -3.128 RESID 231 (V): CA 63.781 63.781 66.907 -3.126 RESID 231 (V): CB 28.381 28.381 31.613 -3.232 RESID 231 (V): H 8.249 8.249 8.495 -0.246 RESID 232 (R): N 120.982 120.982 120.805 0.177 RESID 232 (R): C 175.510 175.510 178.775 -3.265 RESID 232 (R): CA 56.964 56.964 59.648 -2.683 RESID 232 (R): CB 26.517 26.517 30.099 -3.582 RESID 232 (R): H 8.298 8.298 8.018 0.280 RESID 233 (V): N 118.982 118.982 119.684 -0.702 RESID 233 (V): C 174.662 174.662 178.436 -3.774 RESID 233 (V): CA 64.349 64.349 66.415 -2.066 RESID 233 (V): CB 28.358 28.358 31.734 -3.376 RESID 233 (V): H 7.689 7.689 8.216 -0.527 RESID 234 (M): N 118.900 118.900 118.417 0.483 RESID 234 (M): C 174.108 174.108 178.927 -4.819 RESID 234 (M): CA 57.603 57.603 59.516 -1.913 RESID 234 (M): CB 30.073 30.073 32.731 -2.658 RESID 234 (M): H 8.504 8.504 8.197 0.307 RESID 235 (S): N 111.867 111.867 114.892 -3.025 RESID 235 (S): C 174.226 174.226 176.997 -2.771 RESID 235 (S): CA 58.325 58.325 61.367 -3.042 RESID 235 (S): CB 60.022 60.022 62.978 -2.956 RESID 235 (S): H 8.875 8.875 8.562 0.313 RESID 236 (E): N 120.993 120.993 122.698 -1.705 RESID 236 (E): C 176.365 176.365 178.963 -2.598 RESID 236 (E): CA 56.471 56.471 59.038 -2.567 RESID 236 (E): CB 26.050 26.050 29.503 -3.453 RESID 236 (E): H 8.325 8.325 8.117 0.208 RESID 237 (M): N 118.424 118.424 119.432 -1.008 RESID 237 (M): C 173.979 173.979 178.640 -4.661 RESID 237 (M): CA 57.773 57.773 59.921 -2.148 RESID 237 (M): CB 30.488 30.488 32.781 -2.293 RESID 237 (M): H 8.497 8.497 8.403 0.094 RESID 238 (L): N 115.493 115.493 117.158 -1.665 RESID 238 (L): C 175.229 175.229 178.241 -3.012 RESID 238 (L): CA 53.967 53.967 57.097 -3.130 RESID 238 (L): CB 38.498 38.498 41.404 -2.906 RESID 238 (L): H 8.065 8.065 8.244 -0.179 RESID 239 (T): N 115.280 115.280 112.664 2.616 RESID 239 (T): C 172.074 172.074 175.805 -3.731 RESID 239 (T): CA 62.017 62.017 65.108 -3.091 RESID 239 (T): CB 66.183 66.183 68.557 -2.374 RESID 239 (T): H 7.786 7.786 7.506 0.280 RESID 240 (E): N 119.535 119.535 119.153 0.382 RESID 240 (E): C 174.572 174.572 177.098 -2.526 RESID 240 (E): CA 54.950 54.950 57.835 -2.885 RESID 240 (E): CB 28.573 28.573 30.308 -1.736 RESID 240 (E): H 7.950 7.950 7.857 0.093 RESID 241 (L): N 118.830 118.830 120.332 -1.502 RESID 241 (L): C 173.195 173.195 176.647 -3.452 RESID 241 (L): CA 51.771 51.771 54.607 -2.836 RESID 241 (L): CB 39.853 39.853 42.870 -3.017 RESID 241 (L): H 8.200 8.200 7.775 0.425 RESID 242 (V): N 125.438 125.438 122.484 2.954 RESID 242 (V): C 174.010 174.010 175.517 -1.507 RESID 242 (V): CA 56.878 56.878 60.234 -3.356 RESID 242 (V): CB 29.360 29.360 32.537 -3.177 RESID 242 (V): H 8.681 8.681 8.253 0.428 RESID 243 (P): C 174.062 174.062 176.882 -2.820 RESID 243 (P): CA 63.189 63.189 65.519 -2.330 RESID 243 (P): CB 28.862 28.862 31.653 -2.791 RESID 244 (T): N 100.600 100.600 105.712 -5.112 RESID 244 (T): C 171.681 171.681 175.293 -3.612 RESID 244 (T): CA 59.255 59.255 64.127 -4.872 RESID 244 (T): CB 65.590 65.590 68.633 -3.043 RESID 244 (T): H 6.989 6.989 8.121 -1.132 RESID 245 (Q): N 119.040 119.040 118.779 0.261 RESID 245 (Q): C 172.144 172.144 176.179 -4.035 RESID 245 (Q): CA 51.589 51.589 55.154 -3.565 RESID 245 (Q): CB 27.300 27.300 29.956 -2.656 RESID 245 (Q): H 7.760 7.760 7.876 -0.116 RESID 246 (A): N 124.145 124.145 124.023 0.122 RESID 246 (A): C 173.618 173.618 177.106 -3.488 RESID 246 (A): CA 49.243 49.243 53.074 -3.831 RESID 246 (A): CB 16.319 16.319 19.277 -2.958 RESID 246 (A): H 7.396 7.396 7.712 -0.316 RESID 247 (E): N 124.137 124.137 123.802 0.335 RESID 247 (E): C 172.922 172.922 175.885 -2.963 RESID 247 (E): CA 51.813 51.813 53.307 -1.494 RESID 247 (E): CB 25.936 25.936 29.341 -3.405 RESID 247 (E): H 9.570 9.570 8.323 1.247 RESID 248 (P): C 175.691 175.691 177.585 -1.894 RESID 248 (P): CA 63.398 63.398 66.145 -2.747 RESID 248 (P): CB 28.855 28.855 31.696 -2.841 RESID 249 (A): N 118.344 118.344 119.862 -1.518 RESID 249 (A): C 178.040 178.040 179.146 -1.106 RESID 249 (A): CA 52.281 52.281 55.065 -2.784 RESID 249 (A): CB 15.317 15.317 17.806 -2.489 RESID 249 (A): H 8.887 8.887 8.497 0.390 RESID 250 (D): N 118.303 118.303 119.246 -0.943 RESID 250 (D): C 174.875 174.875 178.740 -3.865 RESID 250 (D): CA 53.880 53.880 57.181 -3.301 RESID 250 (D): CB 38.062 38.062 40.183 -2.121 RESID 250 (D): H 7.302 7.302 8.400 -1.098 RESID 251 (L): N 119.787 119.787 120.265 -0.478 RESID 251 (L): C 176.701 176.701 179.057 -2.356 RESID 251 (L): CA 54.573 54.573 58.226 -3.653 RESID 251 (L): CB 37.799 37.799 41.829 -4.030 RESID 251 (L): H 7.909 7.909 8.332 -0.423 RESID 252 (E): N 120.267 120.267 120.036 0.231 RESID 252 (E): C 175.517 175.517 179.530 -4.013 RESID 252 (E): CA 56.046 56.046 59.423 -3.377 RESID 252 (E): CB 25.980 25.980 29.619 -3.639 RESID 252 (E): H 8.501 8.501 8.246 0.255 RESID 253 (L): N 121.018 121.018 120.583 0.435 RESID 253 (L): C 175.463 175.463 179.386 -3.923 RESID 253 (L): CA 54.798 54.798 57.918 -3.120 RESID 253 (L): CB 37.980 37.980 41.836 -3.856 RESID 253 (L): H 7.546 7.546 8.207 -0.661 RESID 254 (L): N 119.271 119.271 119.222 0.049 RESID 254 (L): C 175.535 175.535 179.528 -3.993 RESID 254 (L): CA 55.245 55.245 58.237 -2.992 RESID 254 (L): CB 39.127 39.127 41.537 -2.410 RESID 254 (L): H 8.420 8.420 8.266 0.154 RESID 255 (Q): N 117.933 117.933 118.226 -0.293 RESID 255 (Q): C 176.052 176.052 178.727 -2.675 RESID 255 (Q): CA 55.779 55.779 59.549 -3.770 RESID 255 (Q): CB 25.056 25.056 28.641 -3.585 RESID 255 (Q): H 8.158 8.158 8.359 -0.201 RESID 256 (E): N 120.823 120.823 120.803 0.020 RESID 256 (E): C 177.433 177.433 179.238 -1.805 RESID 256 (E): CA 55.639 55.639 59.509 -3.870 RESID 256 (E): CB 26.331 26.331 29.538 -3.207 RESID 256 (E): H 8.216 8.216 8.341 -0.125 RESID 257 (L): N 123.818 123.818 119.972 3.846 RESID 257 (L): C 175.261 175.261 178.858 -3.597 RESID 257 (L): CA 55.548 55.548 57.961 -2.413 RESID 257 (L): CB 39.017 39.017 41.599 -2.582 RESID 257 (L): H 9.221 9.221 8.360 0.861 RESID 258 (N): N 119.504 119.504 117.287 2.217 RESID 258 (N): C 173.052 173.052 177.606 -4.554 RESID 258 (N): CA 55.145 55.145 56.374 -1.229 RESID 258 (N): CB 35.879 35.879 38.538 -2.659 RESID 258 (N): H 8.840 8.840 8.358 0.482 RESID 259 (R): N 117.032 117.032 119.529 -2.497 RESID 259 (R): C 176.967 176.967 178.801 -1.834 RESID 259 (R): CA 57.059 57.059 60.058 -2.999 RESID 259 (R): CB 27.532 27.532 30.221 -2.688 RESID 259 (R): H 8.217 8.217 8.393 -0.176 RESID 260 (T): N 116.860 116.860 117.319 -0.459 RESID 260 (T): C 174.260 174.260 176.600 -2.340 RESID 260 (T): CA 63.942 63.942 67.065 -3.123 RESID 260 (T): CB 66.428 66.428 68.400 -1.972 RESID 260 (T): H 8.516 8.516 8.313 0.203 RESID 261 (C): N 119.944 119.944 120.443 -0.499 RESID 261 (C): C 174.424 174.424 176.745 -2.321 RESID 261 (C): CA 61.954 61.954 63.308 -1.354 RESID 261 (C): CB 23.613 23.613 26.300 -2.687 RESID 261 (C): H 9.419 9.419 8.337 1.082 RESID 262 (R): N 122.987 122.987 119.814 3.173 RESID 262 (R): C 176.031 176.031 178.721 -2.690 RESID 262 (R): CA 56.406 56.406 59.445 -3.039 RESID 262 (R): CB 26.096 26.096 29.954 -3.858 RESID 262 (R): H 8.858 8.858 8.341 0.517 RESID 263 (A): N 124.452 124.452 123.013 1.439 RESID 263 (A): C 178.320 178.320 179.799 -1.479 RESID 263 (A): CA 52.209 52.209 54.962 -2.753 RESID 263 (A): CB 14.774 14.774 18.454 -3.680 RESID 263 (A): H 7.541 7.541 8.144 -0.603 RESID 264 (M): N 118.621 118.621 117.415 1.206 RESID 264 (M): C 174.346 174.346 178.830 -4.484 RESID 264 (M): CA 57.217 57.217 59.209 -1.992 RESID 264 (M): CB 29.131 29.131 32.452 -3.321 RESID 264 (M): H 9.019 9.019 8.063 0.956 RESID 265 (Q): N 119.286 119.286 119.189 0.097 RESID 265 (Q): C 173.685 173.685 178.559 -4.874 RESID 265 (Q): CA 56.680 56.680 59.227 -2.547 RESID 265 (Q): CB 25.289 25.289 28.404 -3.115 RESID 265 (Q): H 9.002 9.002 8.433 0.569 RESID 266 (Q): N 117.191 117.191 119.063 -1.872 RESID 266 (Q): C 175.243 175.243 178.696 -3.453 RESID 266 (Q): CA 56.238 56.238 58.914 -2.676 RESID 266 (Q): CB 24.736 24.736 28.480 -3.744 RESID 266 (Q): H 7.659 7.659 8.214 -0.555 RESID 267 (R): N 115.138 115.138 119.645 -4.507 RESID 267 (R): C 176.405 176.405 178.783 -2.378 RESID 267 (R): CA 55.376 55.376 59.402 -4.026 RESID 267 (R): CB 26.969 26.969 30.285 -3.316 RESID 267 (R): H 7.364 7.364 7.765 -0.401 RESID 268 (V): N 122.369 122.369 120.573 1.796 RESID 268 (V): C 173.947 173.947 177.601 -3.654 RESID 268 (V): CA 64.595 64.595 66.700 -2.105 RESID 268 (V): CB 28.647 28.647 31.635 -2.988 RESID 268 (V): H 8.437 8.437 8.101 0.336 RESID 269 (L): N 117.363 117.363 118.634 -1.271 RESID 269 (L): C 177.233 177.233 178.227 -0.994 RESID 269 (L): CA 54.760 54.760 57.353 -2.594 RESID 269 (L): CB 38.563 38.563 41.638 -3.075 RESID 269 (L): H 8.467 8.467 7.967 0.500 RESID 270 (E): N 116.861 116.861 117.893 -1.032 RESID 270 (E): C 175.279 175.279 178.190 -2.911 RESID 270 (E): CA 55.082 55.082 58.063 -2.981 RESID 270 (E): CB 27.296 27.296 30.538 -3.242 RESID 270 (E): H 7.785 7.785 7.784 0.001 RESID 271 (L): N 121.119 121.119 120.748 0.371 RESID 271 (L): C 175.019 175.019 179.381 -4.362 RESID 271 (L): CA 53.793 53.793 57.691 -3.898 RESID 271 (L): CB 39.961 39.961 42.487 -2.526 RESID 271 (L): H 7.873 7.873 8.151 -0.278 RESID 272 (I): N 116.835 116.835 119.726 -2.891 RESID 272 (I): C 171.912 171.912 175.542 -3.630 RESID 272 (I): CA 65.106 65.106 67.176 -2.070 RESID 272 (I): CB 33.960 33.960 35.354 -1.394 RESID 272 (I): H 7.517 7.517 8.012 -0.495 RESID 273 (P): C 174.358 174.358 177.342 -2.984 RESID 273 (P): CA 61.682 61.682 65.262 -3.580 RESID 273 (P): CB 28.405 28.405 31.284 -2.879 RESID 274 (Q): N 113.973 113.973 114.236 -0.263 RESID 274 (Q): C 172.799 172.799 176.049 -3.250 RESID 274 (Q): CA 52.980 52.980 55.552 -2.572 RESID 274 (Q): CB 27.888 27.888 29.255 -1.367 RESID 274 (Q): H 7.970 7.970 7.777 0.193 RESID 275 (I): N 117.568 117.568 121.156 -3.588 RESID 275 (I): C 171.154 171.154 175.074 -3.920 RESID 275 (I): CB 35.427 35.427 38.642 -3.216 RESID 275 (I): H 7.324 7.324 7.532 -0.208 RESID 279 (Q): C 175.243 175.243 175.045 0.198 RESID 279 (Q): CB 24.649 24.649 31.287 -6.638 RESID 280 (L): N 119.791 119.791 122.612 -2.821 RESID 280 (L): CA 53.856 53.856 55.534 -1.678 RESID 280 (L): CB 38.819 38.819 42.896 -4.077 RESID 280 (L): H 8.403 8.403 8.713 -0.310 RESID 281 (T): C 172.098 172.098 176.500 -4.402 RESID 281 (T): CA 65.090 65.090 66.933 -1.843 RESID 282 (E): N 119.449 119.449 120.657 -1.208 RESID 282 (E): C 175.603 175.603 178.764 -3.161 RESID 282 (E): CA 56.717 56.717 60.165 -3.448 RESID 282 (E): CB 25.944 25.944 29.318 -3.374 RESID 282 (E): H 7.694 7.694 8.743 -1.049 RESID 283 (E): N 118.293 118.293 118.660 -0.367 RESID 283 (E): C 176.332 176.332 179.027 -2.695 RESID 283 (E): CA 56.514 56.514 59.246 -2.732 RESID 283 (E): CB 26.038 26.038 29.381 -3.343 RESID 283 (E): H 7.737 7.737 8.462 -0.725 RESID 284 (L): N 120.001 120.001 120.241 -0.240 RESID 284 (L): C 175.288 175.288 179.079 -3.791 RESID 284 (L): CA 55.205 55.205 58.084 -2.879 RESID 284 (L): CB 38.787 38.787 41.719 -2.932 RESID 284 (L): H 8.517 8.517 8.304 0.213 RESID 285 (L): N 119.212 119.212 119.552 -0.340 RESID 285 (L): C 177.226 177.226 179.255 -2.029 RESID 285 (L): CA 55.113 55.113 58.064 -2.951 RESID 285 (L): CB 38.109 38.109 41.575 -3.466 RESID 285 (L): H 8.235 8.235 8.362 -0.127 RESID 286 (I): N 121.614 121.614 119.994 1.620 RESID 286 (I): C 175.258 175.258 178.346 -3.088 RESID 286 (I): CA 61.672 61.672 65.721 -4.049 RESID 286 (I): CB 35.367 35.367 37.746 -2.380 RESID 286 (I): H 7.897 7.897 7.945 -0.048 RESID 287 (V): N 120.630 120.630 120.526 0.104 RESID 287 (V): C 175.059 175.059 177.971 -2.912 RESID 287 (V): CA 63.791 63.791 67.389 -3.598 RESID 287 (V): CB 28.050 28.050 31.447 -3.397 RESID 287 (V): H 8.074 8.074 8.469 -0.395 RESID 288 (N): N 118.024 118.024 117.911 0.113 RESID 288 (N): C 173.553 173.553 177.742 -4.189 RESID 288 (N): CA 54.660 54.660 55.927 -1.267 RESID 288 (N): CB 35.868 35.868 37.616 -1.748 RESID 288 (N): H 8.593 8.593 8.171 0.422 RESID 289 (D): N 119.461 119.461 120.312 -0.851 RESID 289 (D): C 175.722 175.722 178.406 -2.684 RESID 289 (D): CA 54.534 54.534 57.226 -2.692 RESID 289 (D): CB 37.273 37.273 40.221 -2.948 RESID 289 (D): H 8.089 8.089 8.501 -0.412 RESID 290 (N): N 120.079 120.079 118.887 1.192 RESID 290 (N): C 175.732 175.732 177.642 -1.910 RESID 290 (N): CA 52.586 52.586 55.672 -3.087 RESID 290 (N): CB 34.256 34.256 38.244 -3.988 RESID 290 (N): H 8.527 8.527 8.316 0.211 RESID 291 (L): N 123.651 123.651 121.800 1.851 RESID 291 (L): C 172.549 172.549 177.864 -5.315 RESID 291 (L): CA 54.337 54.337 57.934 -3.597 RESID 291 (L): CB 37.917 37.917 41.544 -3.627 RESID 291 (L): H 8.727 8.727 8.466 0.261 RESID 292 (N): N 115.787 115.787 118.101 -2.314 RESID 292 (N): C 175.649 175.649 177.914 -2.265 RESID 292 (N): CA 53.454 53.454 56.063 -2.609 RESID 292 (N): CB 34.488 34.488 37.608 -3.120 RESID 292 (N): H 8.188 8.188 8.437 -0.249 RESID 293 (N): N 117.369 117.369 119.808 -2.439 RESID 293 (N): C 174.770 174.770 177.786 -3.016 RESID 293 (N): CA 53.773 53.773 56.073 -2.300 RESID 293 (N): CB 35.711 35.711 38.161 -2.450 RESID 293 (N): H 8.170 8.170 8.193 -0.023 RESID 294 (V): N 119.429 119.429 120.803 -1.374 RESID 294 (V): C 175.183 175.183 178.120 -2.937 RESID 294 (V): CA 62.763 62.763 66.921 -4.158 RESID 294 (V): CB 28.450 28.450 31.665 -3.215 RESID 294 (V): H 7.971 7.971 8.128 -0.157 RESID 295 (F): N 122.716 122.716 117.519 5.197 RESID 295 (F): C 176.583 176.583 178.406 -1.823 RESID 295 (F): CA 55.778 55.778 59.137 -3.359 RESID 295 (F): CB 33.736 33.736 37.549 -3.813 RESID 295 (F): H 8.283 8.283 7.890 0.393 RESID 296 (L): N 122.248 122.248 122.940 -0.692 RESID 296 (L): C 177.263 177.263 178.614 -1.351 RESID 296 (L): CA 55.294 55.294 58.158 -2.864 RESID 296 (L): CB 38.616 38.616 41.852 -3.236 RESID 296 (L): H 7.967 7.967 8.792 -0.825 RESID 297 (R): N 118.949 118.949 117.367 1.582 RESID 297 (R): C 176.485 176.485 179.012 -2.527 RESID 297 (R): CA 56.596 56.596 58.615 -2.019 RESID 297 (R): CB 27.926 27.926 29.194 -1.268 RESID 297 (R): H 7.904 7.904 8.390 -0.486 RESID 298 (H): N 123.600 123.600 120.057 3.543 RESID 298 (H): C 173.310 173.310 177.306 -3.996 RESID 298 (H): CA 56.693 56.693 60.088 -3.395 RESID 298 (H): CB 27.855 27.855 30.038 -2.183 RESID 298 (H): H 9.171 9.171 8.678 0.493 RESID 299 (E): N 120.562 120.562 120.030 0.532 RESID 299 (E): C 176.248 176.248 179.190 -2.942 RESID 299 (E): CA 56.660 56.660 59.409 -2.749 RESID 299 (E): CB 25.956 25.956 29.641 -3.685 RESID 299 (E): H 8.438 8.438 8.323 0.115 RESID 300 (R): N 118.855 118.855 118.844 0.011 RESID 300 (R): C 174.233 174.233 178.717 -4.484 RESID 300 (R): CA 56.507 56.507 59.327 -2.820 RESID 300 (R): CB 26.951 26.951 30.264 -3.313 RESID 300 (R): H 7.625 7.625 8.120 -0.495 RESID 301 (F): N 121.788 121.788 121.797 -0.009 RESID 301 (F): C 174.033 174.033 177.320 -3.287 RESID 301 (F): CA 58.511 58.511 61.762 -3.251 RESID 301 (F): CB 37.233 37.233 38.898 -1.665 RESID 301 (F): H 8.105 8.105 8.721 -0.616 RESID 302 (E): N 118.112 118.112 118.819 -0.707 RESID 302 (E): C 176.598 176.598 179.000 -2.402 RESID 302 (E): CA 55.181 55.181 59.679 -4.498 RESID 302 (E): CB 27.261 27.261 29.179 -1.918 RESID 302 (E): H 8.614 8.614 8.200 0.414 RESID 303 (R): N 121.081 121.081 119.720 1.361 RESID 303 (R): C 175.930 175.930 178.661 -2.731 RESID 303 (R): CA 56.460 56.460 59.486 -3.026 RESID 303 (R): CB 26.617 26.617 30.035 -3.418 RESID 303 (R): H 8.012 8.012 8.035 -0.023 RESID 304 (F): N 118.594 118.594 116.977 1.617 RESID 304 (F): C 175.389 175.389 177.915 -2.526 RESID 304 (F): CA 56.578 56.578 60.686 -4.108 RESID 304 (F): CB 35.585 35.585 38.931 -3.346 RESID 304 (F): H 8.012 8.012 8.206 -0.194 RESID 305 (R): N 119.679 119.679 119.598 0.081 RESID 305 (R): C 174.217 174.217 177.845 -3.628 RESID 305 (R): CA 56.212 56.212 58.778 -2.566 RESID 305 (R): CB 28.037 28.037 30.214 -2.177 RESID 305 (R): H 8.398 8.398 8.008 0.390 RESID 306 (T): N 106.943 106.943 108.193 -1.250 RESID 306 (T): C 172.481 172.481 175.608 -3.127 RESID 306 (T): CA 58.879 58.879 62.274 -3.395 RESID 306 (T): CB 66.999 66.999 69.582 -2.583 RESID 306 (T): H 7.861 7.861 7.863 -0.002 RESID 307 (G): N 110.589 110.589 110.436 0.153 RESID 307 (G): CA 42.848 42.848 45.489 -2.641 RESID 307 (G): H 7.812 7.812 7.701 0.111 RESID 308 (Q): N 120.087 120.087 117.642 2.445 RESID 308 (Q): CA 52.420 52.420 54.314 -1.894 RESID 308 (Q): CB 26.559 26.559 29.521 -2.962 RESID 308 (Q): H 8.107 8.107 8.521 -0.414 N HA C CA CB H RESID 217 (I): 1.826 ----- -2.992 -1.591 -2.957 0.088 RESID 218 (G): -1.517 ----- -1.617 -2.898 ----- 0.014 RESID 219 (K): 1.115 ----- -3.616 -2.684 -2.110 -0.328 RESID 220 (L): -2.845 ----- -1.988 -3.632 -2.704 -0.522 RESID 221 (R): -1.451 ----- -2.630 -2.491 -3.495 0.547 RESID 222 (S): 1.164 ----- -2.513 -3.129 -3.188 -0.101 RESID 223 (E): 2.249 ----- -2.860 -3.118 -4.767 -0.247 RESID 224 (L): 1.440 ----- -2.701 -3.657 -3.134 0.388 RESID 225 (E): -1.127 ----- -2.358 -3.146 -3.775 -0.053 RESID 226 (M): 1.377 ----- -2.653 -3.752 -2.715 -0.467 RESID 227 (V): 0.003 ----- -2.598 -4.304 -2.606 -0.561 RESID 228 (S): 0.378 ----- -2.752 -2.199 ----- 0.650 RESID 229 (G): 0.690 ----- -3.418 -2.755 ----- 0.270 RESID 230 (N): 1.771 ----- -3.821 -3.219 -2.857 -0.504 RESID 231 (V): -1.321 ----- -3.128 -3.126 -3.232 -0.246 RESID 232 (R): 0.177 ----- -3.265 -2.683 -3.582 0.280 RESID 233 (V): -0.702 ----- -3.774 -2.066 -3.376 -0.527 RESID 234 (M): 0.483 ----- -4.819 -1.913 -2.658 0.307 RESID 235 (S): -3.025 ----- -2.771 -3.042 -2.956 0.313 RESID 236 (E): -1.705 ----- -2.598 -2.567 -3.453 0.208 RESID 237 (M): -1.008 ----- -4.661 -2.148 -2.293 0.094 RESID 238 (L): -1.665 ----- -3.012 -3.130 -2.906 -0.179 RESID 239 (T): 2.616 ----- -3.731 -3.091 -2.374 0.280 RESID 240 (E): 0.382 ----- -2.526 -2.885 -1.736 0.093 RESID 241 (L): -1.502 ----- -3.452 -2.836 -3.017 0.425 RESID 242 (V): 2.954 ----- -1.507 -3.356 -3.177 0.428 RESID 243 (P): ----- ----- -2.820 -2.330 -2.791 ----- RESID 244 (T): -5.112 ----- -3.612 -4.872 -3.043 -1.132 RESID 245 (Q): 0.261 ----- -4.035 -3.565 -2.656 -0.116 RESID 246 (A): 0.122 ----- -3.488 -3.831 -2.958 -0.316 RESID 247 (E): 0.335 ----- -2.963 -1.494 -3.405 1.247 RESID 248 (P): ----- ----- -1.894 -2.747 -2.841 ----- RESID 249 (A): -1.518 ----- -1.106 -2.784 -2.489 0.390 RESID 250 (D): -0.943 ----- -3.865 -3.301 -2.121 -1.098 RESID 251 (L): -0.478 ----- -2.356 -3.653 -4.030 -0.423 RESID 252 (E): 0.231 ----- -4.013 -3.377 -3.639 0.255 RESID 253 (L): 0.435 ----- -3.923 -3.120 -3.856 -0.661 RESID 254 (L): 0.049 ----- -3.993 -2.992 -2.410 0.154 RESID 255 (Q): -0.293 ----- -2.675 -3.770 -3.585 -0.201 RESID 256 (E): 0.020 ----- -1.805 -3.870 -3.207 -0.125 RESID 257 (L): 3.846 ----- -3.597 -2.413 -2.582 0.861 RESID 258 (N): 2.217 ----- -4.554 -1.229 -2.659 0.482 RESID 259 (R): -2.497 ----- -1.834 -2.999 -2.688 -0.176 RESID 260 (T): -0.459 ----- -2.340 -3.123 -1.972 0.203 RESID 261 (C): -0.499 ----- -2.321 -1.354 -2.687 1.082 RESID 262 (R): 3.173 ----- -2.690 -3.039 -3.858 0.517 RESID 263 (A): 1.439 ----- -1.479 -2.753 -3.680 -0.603 RESID 264 (M): 1.206 ----- -4.484 -1.992 -3.321 0.956 RESID 265 (Q): 0.097 ----- -4.874 -2.547 -3.115 0.569 RESID 266 (Q): -1.872 ----- -3.453 -2.676 -3.744 -0.555 RESID 267 (R): -4.507 ----- -2.378 -4.026 -3.316 -0.401 RESID 268 (V): 1.796 ----- -3.654 -2.105 -2.988 0.336 RESID 269 (L): -1.271 ----- -0.994 -2.594 -3.075 0.500 RESID 270 (E): -1.032 ----- -2.911 -2.981 -3.242 0.001 RESID 271 (L): 0.371 ----- -4.362 -3.898 -2.526 -0.278 RESID 272 (I): -2.891 ----- -3.630 -2.070 -1.394 -0.495 RESID 273 (P): ----- ----- -2.984 -3.580 -2.879 ----- RESID 274 (Q): -0.263 ----- -3.250 -2.572 -1.367 0.193 RESID 275 (I): -3.588 ----- -3.920 ----- -3.216 -0.208 RESID 279 (Q): ----- ----- 0.198 ----- -6.638 ----- RESID 280 (L): -2.821 ----- ----- -1.678 -4.077 -0.310 RESID 281 (T): ----- ----- -4.402 -1.843 ----- ----- RESID 282 (E): -1.208 ----- -3.161 -3.448 -3.374 -1.049 RESID 283 (E): -0.367 ----- -2.695 -2.732 -3.343 -0.725 RESID 284 (L): -0.240 ----- -3.791 -2.879 -2.932 0.213 RESID 285 (L): -0.340 ----- -2.029 -2.951 -3.466 -0.127 RESID 286 (I): 1.620 ----- -3.088 -4.049 -2.380 -0.048 RESID 287 (V): 0.104 ----- -2.912 -3.598 -3.397 -0.395 RESID 288 (N): 0.113 ----- -4.189 -1.267 -1.748 0.422 RESID 289 (D): -0.851 ----- -2.684 -2.692 -2.948 -0.412 RESID 290 (N): 1.192 ----- -1.910 -3.087 -3.988 0.211 RESID 291 (L): 1.851 ----- -5.315 -3.597 -3.627 0.261 RESID 292 (N): -2.314 ----- -2.265 -2.609 -3.120 -0.249 RESID 293 (N): -2.439 ----- -3.016 -2.300 -2.450 -0.023 RESID 294 (V): -1.374 ----- -2.937 -4.158 -3.215 -0.157 RESID 295 (F): 5.197 ----- -1.823 -3.359 -3.813 0.393 RESID 296 (L): -0.692 ----- -1.351 -2.864 -3.236 -0.825 RESID 297 (R): 1.582 ----- -2.527 -2.019 -1.268 -0.486 RESID 298 (H): 3.543 ----- -3.996 -3.395 -2.183 0.493 RESID 299 (E): 0.532 ----- -2.942 -2.749 -3.685 0.115 RESID 300 (R): 0.011 ----- -4.484 -2.820 -3.313 -0.495 RESID 301 (F): -0.009 ----- -3.287 -3.251 -1.665 -0.616 RESID 302 (E): -0.707 ----- -2.402 -4.498 -1.918 0.414 RESID 303 (R): 1.361 ----- -2.731 -3.026 -3.418 -0.023 RESID 304 (F): 1.617 ----- -2.526 -4.108 -3.346 -0.194 RESID 305 (R): 0.081 ----- -3.628 -2.566 -2.177 0.390 RESID 306 (T): -1.250 ----- -3.127 -3.395 -2.583 -0.002 RESID 307 (G): 0.153 ----- ----- -2.641 ----- 0.111 RESID 308 (Q): 2.445 ----- ----- -1.894 -2.962 -0.414 DATA CS_STAT_INFO N RMS: 1.805 ppm Count: 85 Average Difference: 0.055 +/- 1.815 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.153 ppm Count: 87 Average Difference: 3.002 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 3.018 ppm Count: 88 Average Difference: 2.928 +/- 0.736 ppm DATA CS_STAT_INFO CB RMS: 3.091 ppm Count: 85 Average Difference: 2.990 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 85 Average Difference: 0.035 +/- 0.485 ppm