For BMRB entry 18244: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.602 -0.249 RESID 159 (R): C 178.200 178.200 175.789 2.411 RESID 159 (R): CA 56.300 56.300 55.994 0.306 RESID 159 (R): CB 30.900 30.900 30.887 0.013 RESID 160 (R): N 123.623 123.623 122.108 1.515 RESID 160 (R): HA 4.306 4.306 4.311 -0.005 RESID 160 (R): C 178.000 178.000 174.513 3.487 RESID 160 (R): CA 56.100 56.100 56.000 0.100 RESID 160 (R): CB 31.000 31.000 30.980 0.020 RESID 160 (R): H 8.558 8.558 8.531 0.027 RESID 161 (Q): N 122.962 122.962 125.074 -2.112 RESID 161 (Q): HA 4.355 4.355 4.646 -0.291 RESID 161 (Q): C 177.900 177.900 174.970 2.930 RESID 161 (Q): CA 55.500 55.500 55.233 0.267 RESID 161 (Q): CB 29.600 29.600 30.019 -0.419 RESID 161 (Q): H 8.515 8.515 8.478 0.037 RESID 162 (L): N 124.755 124.755 120.850 3.905 RESID 162 (L): HA 4.577 4.577 4.751 -0.174 RESID 162 (L): C 180.500 180.500 176.263 4.237 RESID 162 (L): CA 54.700 54.700 54.872 -0.172 RESID 162 (L): CB 42.900 42.900 43.062 -0.162 RESID 162 (L): H 8.480 8.480 8.193 0.287 RESID 163 (T): N 114.727 114.727 117.920 -3.193 RESID 163 (T): HA 4.596 4.596 4.717 -0.121 RESID 163 (T): CA 60.200 60.200 60.311 -0.111 RESID 163 (T): CB 68.200 68.200 69.782 -1.582 RESID 163 (T): H 8.623 8.623 8.147 0.476 RESID 164 (P): HA 4.263 4.263 4.317 -0.054 RESID 164 (P): C 181.600 181.600 178.894 2.706 RESID 164 (P): CA 65.900 65.900 65.588 0.312 RESID 164 (P): CB 31.600 31.600 32.070 -0.470 RESID 165 (Q): N 116.429 116.429 116.733 -0.304 RESID 165 (Q): HA 4.063 4.063 4.206 -0.143 RESID 165 (Q): C 181.300 181.300 178.646 2.654 RESID 165 (Q): CA 59.500 59.500 58.908 0.592 RESID 165 (Q): CB 28.300 28.300 27.875 0.425 RESID 165 (Q): H 8.439 8.439 8.758 -0.319 RESID 166 (Q): N 120.164 120.164 118.722 1.442 RESID 166 (Q): HA 3.948 3.948 4.052 -0.104 RESID 166 (Q): C 180.600 180.600 177.982 2.618 RESID 166 (Q): CA 58.700 58.700 58.872 -0.172 RESID 166 (Q): CB 29.300 29.300 28.546 0.754 RESID 166 (Q): H 7.760 7.760 7.809 -0.049 RESID 167 (Q): N 119.164 119.164 120.227 -1.063 RESID 167 (Q): HA 3.860 3.860 3.847 0.013 RESID 167 (Q): C 180.300 180.300 178.368 1.932 RESID 167 (Q): CA 58.600 58.600 59.794 -1.194 RESID 167 (Q): CB 29.000 29.000 28.588 0.412 RESID 167 (Q): H 8.787 8.787 8.766 0.021 RESID 168 (Q): N 118.139 118.139 117.265 0.874 RESID 168 (Q): HA 4.111 4.111 4.119 -0.008 RESID 168 (Q): C 180.600 180.600 178.485 2.115 RESID 168 (Q): CA 58.900 58.900 58.386 0.514 RESID 168 (Q): CB 28.500 28.500 28.549 -0.049 RESID 168 (Q): H 7.987 7.987 7.762 0.225 RESID 169 (L): N 120.649 120.649 117.984 2.665 RESID 169 (L): HA 4.138 4.138 4.249 -0.111 RESID 169 (L): C 181.300 181.300 178.894 2.406 RESID 169 (L): CA 58.100 58.100 57.157 0.943 RESID 169 (L): CB 41.600 41.600 42.748 -1.148 RESID 169 (L): H 7.457 7.457 7.558 -0.101 RESID 170 (V): N 119.772 119.772 115.363 4.409 RESID 170 (V): HA 3.570 3.570 3.898 -0.328 RESID 170 (V): C 180.700 180.700 177.792 2.908 RESID 170 (V): CA 66.700 66.700 65.156 1.544 RESID 170 (V): CB 31.700 31.700 31.738 -0.038 RESID 170 (V): H 8.101 8.101 8.364 -0.263 RESID 171 (N): N 118.278 118.278 117.344 0.934 RESID 171 (N): HA 4.454 4.454 4.602 -0.148 RESID 171 (N): C 180.800 180.800 177.664 3.136 RESID 171 (N): CA 56.000 56.000 55.510 0.490 RESID 171 (N): CB 37.600 37.600 38.642 -1.042 RESID 171 (N): H 8.253 8.253 8.360 -0.107 RESID 172 (Q): N 120.079 120.079 118.917 1.162 RESID 172 (Q): HA 4.152 4.152 4.226 -0.074 RESID 172 (Q): C 181.100 181.100 177.714 3.386 RESID 172 (Q): CA 58.600 58.600 57.882 0.718 RESID 172 (Q): CB 28.800 28.800 28.253 0.547 RESID 172 (Q): H 8.112 8.112 8.009 0.103 RESID 173 (M): N 118.323 118.323 117.397 0.926 RESID 173 (M): HA 4.266 4.266 4.294 -0.028 RESID 173 (M): C 180.300 180.300 177.283 3.017 RESID 173 (M): CA 57.300 57.300 55.420 1.880 RESID 173 (M): CB 31.400 31.400 31.401 -0.001 RESID 173 (M): H 8.371 8.371 7.467 0.904 RESID 174 (K): N 117.179 117.179 118.814 -1.635 RESID 174 (K): HA 4.450 4.450 4.180 0.270 RESID 174 (K): C 178.400 178.400 177.513 0.887 RESID 174 (K): CA 55.800 55.800 58.652 -2.852 RESID 174 (K): CB 33.600 33.600 33.087 0.513 RESID 174 (K): H 7.798 7.798 7.513 0.285 RESID 175 (V): N 135.773 135.773 119.988 15.785 RESID 175 (V): HA 4.674 4.674 4.293 0.381 RESID 175 (V): C 177.700 177.700 174.456 3.244 RESID 175 (V): CA 60.100 60.100 61.032 -0.932 RESID 175 (V): CB 33.200 33.200 30.498 2.702 RESID 175 (V): H 6.894 6.894 7.595 -0.701 RESID 176 (A): N 127.267 127.267 130.549 -3.282 RESID 176 (A): HA 4.653 4.653 4.908 -0.255 RESID 176 (A): CA 50.200 50.200 49.623 0.577 RESID 176 (A): CB 18.800 18.800 20.994 -2.193 RESID 176 (A): H 7.508 7.508 8.127 -0.619 RESID 177 (P): HA 4.439 4.439 5.062 -0.623 RESID 177 (P): C 179.700 179.700 176.100 3.600 RESID 177 (P): CA 62.900 62.900 61.529 1.371 RESID 177 (P): CB 31.400 31.400 32.380 -0.980 RESID 178 (I): N 128.957 128.957 123.721 5.236 RESID 178 (I): HA 3.571 3.571 3.509 0.062 RESID 178 (I): CA 59.700 59.700 60.320 -0.620 RESID 178 (I): CB 39.300 39.300 36.783 2.517 RESID 178 (I): H 8.659 8.659 8.319 0.340 RESID 179 (P): HA 4.298 4.298 4.370 -0.072 RESID 179 (P): C 180.600 180.600 177.309 3.291 RESID 179 (P): CA 62.900 62.900 62.123 0.777 RESID 179 (P): CB 32.600 32.600 32.469 0.131 RESID 180 (K): N 126.052 126.052 121.351 4.701 RESID 180 (K): HA 3.848 3.848 3.942 -0.094 RESID 180 (K): C 180.300 180.300 178.902 1.398 RESID 180 (K): CA 60.200 60.200 59.928 0.272 RESID 180 (K): CB 32.400 32.400 31.991 0.409 RESID 180 (K): H 8.871 8.871 8.536 0.335 RESID 181 (Q): N 115.658 115.658 117.311 -1.653 RESID 181 (Q): HA 4.102 4.102 4.101 0.001 RESID 181 (Q): C 179.000 179.000 178.199 0.801 RESID 181 (Q): CA 58.600 58.600 58.706 -0.106 RESID 181 (Q): CB 27.400 27.400 28.329 -0.929 RESID 181 (Q): H 9.038 9.038 8.516 0.522 RESID 182 (L): N 117.088 117.088 120.052 -2.964 RESID 182 (L): HA 4.231 4.231 4.237 -0.006 RESID 182 (L): C 180.300 180.300 178.832 1.468 RESID 182 (L): CA 56.600 56.600 56.908 -0.308 RESID 182 (L): CB 40.900 40.900 42.015 -1.115 RESID 182 (L): H 7.309 7.309 7.597 -0.288 RESID 183 (L): N 120.917 120.917 120.472 0.445 RESID 183 (L): HA 3.699 3.699 3.868 -0.169 RESID 183 (L): C 181.300 181.300 179.505 1.795 RESID 183 (L): CA 57.900 57.900 57.670 0.230 RESID 183 (L): CB 42.400 42.400 41.077 1.323 RESID 183 (L): H 7.842 7.842 8.292 -0.450 RESID 184 (Q): N 112.112 112.112 118.333 -6.221 RESID 184 (Q): HA 4.082 4.082 4.064 0.018 RESID 184 (Q): C 178.800 178.800 177.575 1.225 RESID 184 (Q): CA 57.300 57.300 58.355 -1.055 RESID 184 (Q): CB 28.500 28.500 28.400 0.100 RESID 184 (Q): H 7.505 7.505 7.856 -0.351 RESID 185 (R): N 116.659 116.659 117.253 -0.594 RESID 185 (R): HA 4.187 4.187 4.234 -0.047 RESID 185 (R): C 177.900 177.900 176.214 1.686 RESID 185 (R): CA 56.600 56.600 57.742 -1.142 RESID 185 (R): CB 30.700 30.700 31.422 -0.722 RESID 185 (R): H 7.488 7.488 7.758 -0.270 RESID 186 (I): N 121.078 121.078 114.022 7.056 RESID 186 (I): HA 4.352 4.352 4.580 -0.228 RESID 186 (I): CA 59.300 59.300 57.966 1.334 RESID 186 (I): CB 37.800 37.800 38.301 -0.501 RESID 186 (I): H 7.630 7.630 7.332 0.298 RESID 187 (P): HA 4.256 4.256 4.523 -0.267 RESID 187 (P): C 178.500 178.500 176.859 1.641 RESID 187 (P): CA 64.100 64.100 61.978 2.122 RESID 187 (P): CB 32.400 32.400 32.444 -0.044 RESID 188 (N): N 110.335 110.335 117.060 -6.725 RESID 188 (N): HA 4.398 4.398 4.486 -0.088 RESID 188 (N): C 177.500 177.500 174.108 3.392 RESID 188 (N): CA 54.400 54.400 53.620 0.780 RESID 188 (N): CB 37.700 37.700 37.780 -0.080 RESID 188 (N): H 8.464 8.464 8.548 -0.084 RESID 189 (I): N 117.608 117.608 116.275 1.333 RESID 189 (I): HA 4.416 4.416 4.557 -0.141 RESID 189 (I): CA 58.100 58.100 58.197 -0.097 RESID 189 (I): CB 38.600 38.600 38.078 0.522 RESID 189 (I): H 7.325 7.325 8.000 -0.675 RESID 190 (P): HA 4.749 4.749 4.359 0.390 RESID 190 (P): CA 61.700 61.700 64.879 -3.179 RESID 190 (P): CB 31.000 31.000 30.465 0.535 RESID 191 (P): HA 4.391 4.391 4.310 0.081 RESID 191 (P): C 178.600 178.600 177.004 1.596 RESID 191 (P): CA 63.700 63.700 64.124 -0.424 RESID 191 (P): CB 32.000 32.000 31.730 0.270 RESID 192 (N): N 112.827 112.827 112.329 0.498 RESID 192 (N): HA 4.456 4.456 4.320 0.136 RESID 192 (N): C 176.500 176.500 173.573 2.927 RESID 192 (N): CA 53.700 53.700 54.276 -0.576 RESID 192 (N): CB 37.300 37.300 37.366 -0.066 RESID 192 (N): H 8.256 8.256 8.629 -0.373 RESID 193 (I): N 119.133 119.133 117.889 1.244 RESID 193 (I): HA 4.144 4.144 4.152 -0.008 RESID 193 (I): C 177.200 177.200 175.131 2.069 RESID 193 (I): CA 59.100 59.100 60.696 -1.596 RESID 193 (I): CB 37.000 37.000 39.222 -2.222 RESID 193 (I): H 7.166 7.166 7.701 -0.535 RESID 194 (N): N 121.068 121.068 120.443 0.625 RESID 194 (N): HA 4.667 4.667 4.687 -0.020 RESID 194 (N): C 175.600 175.600 174.828 0.772 RESID 194 (N): CA 53.400 53.400 53.852 -0.452 RESID 194 (N): CB 40.400 40.400 39.303 1.097 RESID 194 (N): H 8.764 8.764 8.571 0.193 RESID 195 (T): N 106.795 106.795 116.572 -9.777 RESID 195 (T): HA 4.924 4.924 4.433 0.491 RESID 195 (T): C 178.000 178.000 175.083 2.917 RESID 195 (T): CA 58.800 58.800 63.577 -4.777 RESID 195 (T): CB 73.500 73.500 68.329 5.171 RESID 195 (T): H 7.527 7.527 8.003 -0.476 RESID 196 (W): N 123.744 123.744 128.240 -4.496 RESID 196 (W): HA 4.533 4.533 4.249 0.284 RESID 196 (W): C 182.300 182.300 178.273 4.027 RESID 196 (W): CA 60.100 60.100 61.748 -1.648 RESID 196 (W): CB 29.400 29.400 29.486 -0.086 RESID 196 (W): H 10.363 10.363 8.744 1.619 RESID 197 (Q): N 120.207 120.207 116.483 3.724 RESID 197 (Q): HA 4.268 4.268 4.103 0.165 RESID 197 (Q): C 180.900 180.900 177.850 3.050 RESID 197 (Q): CA 59.500 59.500 58.737 0.763 RESID 197 (Q): CB 28.500 28.500 28.242 0.258 RESID 197 (Q): H 8.550 8.550 8.496 0.054 RESID 198 (Q): N 118.163 118.163 116.105 2.058 RESID 198 (Q): HA 4.191 4.191 4.280 -0.089 RESID 198 (Q): C 181.500 181.500 178.063 3.437 RESID 198 (Q): CA 58.500 58.500 57.289 1.211 RESID 198 (Q): CB 30.400 30.400 29.509 0.891 RESID 198 (Q): H 7.594 7.594 7.700 -0.106 RESID 199 (V): N 121.112 121.112 119.402 1.710 RESID 199 (V): HA 3.479 3.479 3.905 -0.426 RESID 199 (V): C 180.000 180.000 177.852 2.148 RESID 199 (V): CA 67.500 67.500 65.526 1.974 RESID 199 (V): CB 32.000 32.000 32.074 -0.074 RESID 199 (V): H 8.116 8.116 7.908 0.208 RESID 200 (T): N 113.870 113.870 114.594 -0.724 RESID 200 (T): HA 3.904 3.904 4.185 -0.281 RESID 200 (T): C 178.900 178.900 175.907 2.993 RESID 200 (T): CA 67.000 67.000 65.945 1.055 RESID 200 (T): CB 68.500 68.500 68.697 -0.197 RESID 200 (T): H 8.726 8.726 8.802 -0.076 RESID 201 (A): N 124.369 124.369 124.011 0.358 RESID 201 (A): HA 4.280 4.280 4.368 -0.088 RESID 201 (A): C 182.700 182.700 179.103 3.597 RESID 201 (A): CA 55.500 55.500 54.380 1.120 RESID 201 (A): CB 17.900 17.900 18.206 -0.306 RESID 201 (A): H 7.539 7.539 7.826 -0.287 RESID 202 (L): N 117.896 117.896 118.767 -0.871 RESID 202 (L): HA 4.068 4.068 3.950 0.118 RESID 202 (L): C 182.200 182.200 178.879 3.321 RESID 202 (L): CA 58.100 58.100 57.780 0.320 RESID 202 (L): CB 41.800 41.800 41.707 0.093 RESID 202 (L): H 7.716 7.716 8.071 -0.355 RESID 203 (A): N 121.746 121.746 120.132 1.614 RESID 203 (A): HA 4.184 4.184 4.144 0.040 RESID 203 (A): C 184.300 184.300 179.617 4.683 RESID 203 (A): CA 55.400 55.400 54.300 1.100 RESID 203 (A): CB 18.100 18.100 18.596 -0.496 RESID 203 (A): H 8.117 8.117 7.681 0.436 RESID 204 (Q): N 120.247 120.247 117.885 2.362 RESID 204 (Q): HA 4.088 4.088 4.088 0.000 RESID 204 (Q): C 180.100 180.100 178.454 1.646 RESID 204 (Q): CA 58.900 58.900 58.194 0.706 RESID 204 (Q): CB 28.500 28.500 28.916 -0.416 RESID 204 (Q): H 8.515 8.515 7.589 0.926 RESID 205 (Q): N 116.167 116.167 115.997 0.170 RESID 205 (Q): HA 4.290 4.290 4.379 -0.089 RESID 205 (Q): C 176.700 176.700 174.911 1.789 RESID 205 (Q): CA 55.900 55.900 55.600 0.300 RESID 205 (Q): CB 30.000 30.000 28.852 1.148 RESID 205 (Q): H 7.534 7.534 7.970 -0.436 RESID 206 (K): N 113.354 113.354 114.480 -1.126 RESID 206 (K): HA 4.118 4.118 3.980 0.138 RESID 206 (K): C 178.700 178.700 176.812 1.888 RESID 206 (K): CA 57.500 57.500 57.406 0.094 RESID 206 (K): CB 28.300 28.300 29.859 -1.559 RESID 206 (K): H 7.957 7.957 7.580 0.377 RESID 207 (L): N 116.944 116.944 115.910 1.034 RESID 207 (L): HA 4.423 4.423 4.220 0.203 RESID 207 (L): C 180.000 180.000 177.670 2.330 RESID 207 (L): CA 55.300 55.300 55.744 -0.444 RESID 207 (L): CB 42.500 42.500 42.454 0.046 RESID 207 (L): H 8.016 8.016 7.717 0.299 RESID 208 (L): N 117.793 117.793 121.135 -3.342 RESID 208 (L): HA 4.922 4.922 4.205 0.717 RESID 208 (L): C 179.000 179.000 176.780 2.220 RESID 208 (L): CA 53.400 53.400 54.937 -1.537 RESID 208 (L): CB 44.500 44.500 41.814 2.686 RESID 208 (L): H 7.109 7.109 7.561 -0.452 RESID 209 (T): N 115.695 115.695 119.091 -3.396 RESID 209 (T): HA 4.623 4.623 4.777 -0.154 RESID 209 (T): CA 60.700 60.700 59.332 1.368 RESID 209 (T): CB 69.000 69.000 69.166 -0.166 RESID 209 (T): H 9.460 9.460 9.212 0.248 RESID 210 (P): HA 4.275 4.275 4.170 0.105 RESID 210 (P): C 181.700 181.700 178.661 3.039 RESID 210 (P): CA 66.000 66.000 66.043 -0.043 RESID 210 (P): CB 31.600 31.600 31.742 -0.142 RESID 211 (Q): N 116.837 116.837 114.803 2.034 RESID 211 (Q): HA 4.119 4.119 4.134 -0.015 RESID 211 (Q): C 181.500 181.500 177.278 4.222 RESID 211 (Q): CA 59.800 59.800 58.330 1.470 RESID 211 (Q): CB 28.100 28.100 28.016 0.084 RESID 211 (Q): H 8.229 8.229 8.525 -0.296 RESID 212 (D): N 123.621 123.621 119.565 4.056 RESID 212 (D): HA 4.353 4.353 4.587 -0.234 RESID 212 (D): C 181.100 181.100 177.799 3.301 RESID 212 (D): CA 57.900 57.900 56.346 1.554 RESID 212 (D): CB 41.700 41.700 41.209 0.491 RESID 212 (D): H 7.957 7.957 8.042 -0.085 RESID 213 (M): N 117.263 117.263 120.466 -3.203 RESID 213 (M): HA 4.380 4.380 4.118 0.262 RESID 213 (M): C 181.000 181.000 178.106 2.894 RESID 213 (M): CA 57.100 57.100 58.494 -1.394 RESID 213 (M): CB 31.200 31.200 32.207 -1.007 RESID 213 (M): H 8.314 8.314 8.148 0.166 RESID 214 (E): N 120.570 120.570 116.816 3.754 RESID 214 (E): HA 4.085 4.085 4.106 -0.021 RESID 214 (E): C 181.700 181.700 178.602 3.098 RESID 214 (E): CA 59.500 59.500 58.913 0.587 RESID 214 (E): CB 29.300 29.300 28.992 0.308 RESID 214 (E): H 8.039 8.039 7.921 0.118 RESID 215 (A): N 121.915 121.915 121.558 0.357 RESID 215 (A): HA 4.361 4.361 4.298 0.063 RESID 215 (A): C 182.800 182.800 179.106 3.694 RESID 215 (A): CA 55.100 55.100 54.376 0.724 RESID 215 (A): CB 18.500 18.500 18.321 0.179 RESID 215 (A): H 7.571 7.571 7.255 0.316 RESID 216 (A): N 120.749 120.749 121.460 -0.711 RESID 216 (A): HA 4.137 4.137 4.186 -0.049 RESID 216 (A): C 180.800 180.800 179.553 1.247 RESID 216 (A): CA 55.700 55.700 55.058 0.642 RESID 216 (A): CB 18.100 18.100 18.284 -0.184 RESID 216 (A): H 8.728 8.728 8.168 0.560 RESID 217 (K): N 117.415 117.415 118.537 -1.122 RESID 217 (K): HA 3.700 3.700 3.885 -0.185 RESID 217 (K): C 181.300 181.300 179.260 2.040 RESID 217 (K): CA 60.200 60.200 60.225 -0.025 RESID 217 (K): CB 32.600 32.600 32.235 0.365 RESID 217 (K): H 8.292 8.292 7.853 0.439 RESID 218 (Q): N 118.499 118.499 118.539 -0.040 RESID 218 (Q): HA 4.171 4.171 4.131 0.040 RESID 218 (Q): C 181.500 181.500 178.474 3.026 RESID 218 (Q): CA 59.200 59.200 58.821 0.379 RESID 218 (Q): CB 29.400 29.400 28.551 0.849 RESID 218 (Q): H 7.401 7.401 7.790 -0.389 RESID 219 (V): N 119.685 119.685 120.539 -0.854 RESID 219 (V): HA 3.746 3.746 3.746 -0.000 RESID 219 (V): C 179.400 179.400 178.208 1.192 RESID 219 (V): CA 66.800 66.800 66.478 0.322 RESID 219 (V): CB 31.900 31.900 31.125 0.775 RESID 219 (V): H 8.036 8.036 7.628 0.408 RESID 220 (Y): N 123.794 123.794 120.752 3.042 RESID 220 (Y): HA 3.725 3.725 4.308 -0.583 RESID 220 (Y): C 179.300 179.300 177.921 1.379 RESID 220 (Y): CA 62.200 62.200 62.036 0.164 RESID 220 (Y): CB 38.000 38.000 38.438 -0.438 RESID 220 (Y): H 8.802 8.802 8.537 0.265 RESID 221 (K): N 117.772 117.772 120.407 -2.635 RESID 221 (K): HA 3.864 3.864 3.997 -0.133 RESID 221 (K): C 181.700 181.700 179.181 2.519 RESID 221 (K): CA 59.800 59.800 59.748 0.052 RESID 221 (K): CB 32.200 32.200 32.426 -0.226 RESID 221 (K): H 7.452 7.452 7.800 -0.348 RESID 222 (I): N 119.985 119.985 119.449 0.536 RESID 222 (I): HA 3.757 3.757 3.702 0.055 RESID 222 (I): C 180.700 180.700 177.897 2.803 RESID 222 (I): CA 65.000 65.000 65.643 -0.643 RESID 222 (I): CB 38.200 38.200 38.070 0.130 RESID 222 (I): H 7.673 7.673 8.561 -0.888 RESID 223 (H): N 121.506 121.506 119.737 1.769 RESID 223 (H): HA 4.343 4.343 4.117 0.226 RESID 223 (H): C 179.400 179.400 177.724 1.676 RESID 223 (H): CA 57.500 57.500 59.566 -2.066 RESID 223 (H): CB 32.800 32.800 30.206 2.594 RESID 223 (H): H 8.943 8.943 8.299 0.644 RESID 224 (Q): N 117.421 117.421 117.400 0.021 RESID 224 (Q): HA 3.720 3.720 3.851 -0.131 RESID 224 (Q): C 180.200 180.200 178.439 1.761 RESID 224 (Q): CA 59.800 59.800 58.835 0.965 RESID 224 (Q): CB 29.500 29.500 28.149 1.351 RESID 224 (Q): H 8.526 8.526 7.861 0.665 RESID 225 (Q): N 117.385 117.385 119.584 -2.199 RESID 225 (Q): HA 4.017 4.017 4.140 -0.123 RESID 225 (Q): C 181.100 181.100 178.556 2.544 RESID 225 (Q): CA 59.200 59.200 58.669 0.531 RESID 225 (Q): CB 28.400 28.400 28.767 -0.367 RESID 225 (Q): H 7.673 7.673 7.504 0.169 RESID 226 (L): N 120.608 120.608 121.922 -1.314 RESID 226 (L): HA 4.126 4.126 4.106 0.020 RESID 226 (L): C 182.700 182.700 178.613 4.087 RESID 226 (L): CA 58.200 58.200 57.954 0.246 RESID 226 (L): CB 42.000 42.000 42.047 -0.047 RESID 226 (L): H 8.227 8.227 8.270 -0.043 RESID 227 (L): N 120.607 120.607 118.861 1.746 RESID 227 (L): HA 4.108 4.108 3.889 0.219 RESID 227 (L): C 181.900 181.900 179.067 2.833 RESID 227 (L): CA 57.700 57.700 58.010 -0.310 RESID 227 (L): CB 41.900 41.900 41.576 0.324 RESID 227 (L): H 8.273 8.273 8.180 0.093 RESID 228 (F): N 119.975 119.975 119.179 0.796 RESID 228 (F): HA 4.315 4.315 4.078 0.237 RESID 228 (F): C 180.100 180.100 177.022 3.078 RESID 228 (F): CA 60.200 60.200 61.398 -1.198 RESID 228 (F): CB 39.000 39.000 39.064 -0.064 RESID 228 (F): H 8.469 8.469 7.388 1.081 RESID 229 (K): N 119.148 119.148 118.750 0.398 RESID 229 (K): HA 4.012 4.012 3.875 0.137 RESID 229 (K): C 180.400 180.400 178.656 1.744 RESID 229 (K): CA 58.800 58.800 59.514 -0.714 RESID 229 (K): CB 32.300 32.300 32.353 -0.053 RESID 229 (K): H 8.143 8.143 7.709 0.434 RESID 230 (A): N 121.483 121.483 121.562 -0.079 RESID 230 (A): HA 4.224 4.224 4.173 0.051 RESID 230 (A): C 181.600 181.600 179.409 2.191 RESID 230 (A): CA 54.200 54.200 54.560 -0.360 RESID 230 (A): CB 18.500 18.500 18.213 0.287 RESID 230 (A): H 7.886 7.886 8.370 -0.484 RESID 231 (R): N 118.073 118.073 117.389 0.684 RESID 231 (R): HA 4.189 4.189 4.081 0.108 RESID 231 (R): C 179.900 179.900 178.086 1.814 RESID 231 (R): CA 57.600 57.600 58.261 -0.661 RESID 231 (R): CB 30.100 30.100 30.539 -0.439 RESID 231 (R): H 7.849 7.849 7.514 0.335 RESID 232 (L): N 120.575 120.575 118.468 2.107 RESID 232 (L): HA 4.181 4.181 4.087 0.094 RESID 232 (L): C 180.600 180.600 177.145 3.455 RESID 232 (L): CA 56.400 56.400 55.570 0.830 RESID 232 (L): CB 42.000 42.000 42.566 -0.566 RESID 232 (L): H 7.847 7.847 7.244 0.603 RESID 233 (Q): N 118.890 118.890 115.932 2.958 RESID 233 (Q): HA 4.220 4.220 4.067 0.153 RESID 233 (Q): C 179.100 179.100 175.551 3.549 RESID 233 (Q): CA 56.900 56.900 56.130 0.770 RESID 233 (Q): CB 29.000 29.000 28.222 0.778 RESID 233 (Q): H 8.008 8.008 7.990 0.018 RESID 234 (Q): N 119.836 119.836 121.457 -1.621 RESID 234 (Q): HA 4.263 4.263 4.186 0.077 RESID 234 (Q): C 178.700 178.700 175.537 3.163 RESID 234 (Q): CA 56.700 56.700 56.622 0.078 RESID 234 (Q): CB 29.100 29.100 29.248 -0.148 RESID 234 (Q): H 8.078 8.078 8.559 -0.481 RESID 235 (Q): N 120.341 120.341 118.052 2.289 RESID 235 (Q): HA 4.288 4.288 4.530 -0.242 RESID 235 (Q): C 178.400 178.400 174.951 3.449 RESID 235 (Q): CA 56.400 56.400 55.096 1.304 RESID 235 (Q): CB 29.300 29.300 28.826 0.474 RESID 235 (Q): H 8.226 8.226 7.980 0.246 RESID 236 (Q): N 120.708 120.708 123.410 -2.702 RESID 236 (Q): HA 4.316 4.316 4.508 -0.192 RESID 236 (Q): C 177.800 177.800 175.484 2.316 RESID 236 (Q): CA 55.900 55.900 55.364 0.536 RESID 236 (Q): CB 29.500 29.500 29.763 -0.263 RESID 236 (Q): H 8.253 8.253 8.692 -0.439 RESID 237 (A): N 125.698 125.698 128.870 -3.172 RESID 237 (A): HA 4.336 4.336 4.280 0.056 RESID 237 (A): C 179.000 179.000 177.272 1.728 RESID 237 (A): CA 52.800 52.800 53.437 -0.637 RESID 237 (A): CB 19.300 19.300 19.320 -0.020 RESID 237 (A): H 8.237 8.237 8.794 -0.557 N HA C CA CB H RESID 160 (R): 1.515 -0.005 3.487 0.100 0.020 0.027 RESID 161 (Q): -2.112 -0.291 2.930 0.267 -0.419 0.037 RESID 162 (L): 3.905 -0.174 4.237 -0.172 -0.162 0.287 RESID 163 (T): -3.193 -0.121 ----- -0.111 -1.582 0.476 RESID 164 (P): ----- -0.054 2.706 0.312 -0.470 ----- RESID 165 (Q): -0.304 -0.143 2.654 0.592 0.425 -0.319 RESID 166 (Q): 1.442 -0.104 2.618 -0.172 0.754 -0.049 RESID 167 (Q): -1.063 0.013 1.932 -1.194 0.412 0.021 RESID 168 (Q): 0.874 -0.008 2.115 0.514 -0.049 0.225 RESID 169 (L): 2.665 -0.111 2.406 0.943 -1.148 -0.101 RESID 170 (V): 4.409 -0.328 2.908 1.544 -0.038 -0.263 RESID 171 (N): 0.934 -0.148 3.136 0.490 -1.042 -0.107 RESID 172 (Q): 1.162 -0.074 3.386 0.718 0.547 0.103 RESID 173 (M): 0.926 -0.028 3.017 1.880 -0.001 0.904 RESID 174 (K): -1.635 0.270 0.887 -2.852 0.513 0.285 RESID 175 (V): 15.785 0.381 3.244 -0.932 2.702 -0.701 RESID 176 (A): -3.282 -0.255 ----- 0.577 -2.193 -0.619 RESID 177 (P): ----- -0.623 3.600 1.371 -0.980 ----- RESID 178 (I): 5.236 0.062 ----- -0.620 2.517 0.340 RESID 179 (P): ----- -0.072 3.291 0.777 0.131 ----- RESID 180 (K): 4.701 -0.094 1.398 0.272 0.409 0.335 RESID 181 (Q): -1.653 0.001 0.801 -0.106 -0.929 0.522 RESID 182 (L): -2.964 -0.006 1.468 -0.308 -1.115 -0.288 RESID 183 (L): 0.445 -0.169 1.795 0.230 1.323 -0.450 RESID 184 (Q): -6.221 0.018 1.225 -1.055 0.100 -0.351 RESID 185 (R): -0.594 -0.047 1.686 -1.142 -0.722 -0.270 RESID 186 (I): 7.056 -0.228 ----- 1.334 -0.501 0.298 RESID 187 (P): ----- -0.267 1.641 2.122 -0.044 ----- RESID 188 (N): -6.725 -0.088 3.392 0.780 -0.080 -0.084 RESID 189 (I): 1.333 -0.141 ----- -0.097 0.522 -0.675 RESID 190 (P): ----- 0.390 ----- -3.179 0.535 ----- RESID 191 (P): ----- 0.081 1.596 -0.424 0.270 ----- RESID 192 (N): 0.498 0.136 2.927 -0.576 -0.066 -0.373 RESID 193 (I): 1.244 -0.008 2.069 -1.596 -2.222 -0.535 RESID 194 (N): 0.625 -0.020 0.772 -0.452 1.097 0.193 RESID 195 (T): -9.777 0.491 2.917 -4.777 5.171 -0.476 RESID 196 (W): -4.496 0.284 4.027 -1.648 -0.086 1.619 RESID 197 (Q): 3.724 0.165 3.050 0.763 0.258 0.054 RESID 198 (Q): 2.058 -0.089 3.437 1.211 0.891 -0.106 RESID 199 (V): 1.710 -0.426 2.148 1.974 -0.074 0.208 RESID 200 (T): -0.724 -0.281 2.993 1.055 -0.197 -0.076 RESID 201 (A): 0.358 -0.088 3.597 1.120 -0.306 -0.287 RESID 202 (L): -0.871 0.118 3.321 0.320 0.093 -0.355 RESID 203 (A): 1.614 0.040 4.683 1.100 -0.496 0.436 RESID 204 (Q): 2.362 0.000 1.646 0.706 -0.416 0.926 RESID 205 (Q): 0.170 -0.089 1.789 0.300 1.148 -0.436 RESID 206 (K): -1.126 0.138 1.888 0.094 -1.559 0.377 RESID 207 (L): 1.034 0.203 2.330 -0.444 0.046 0.299 RESID 208 (L): -3.342 0.717 2.220 -1.537 2.686 -0.452 RESID 209 (T): -3.396 -0.154 ----- 1.368 -0.166 0.248 RESID 210 (P): ----- 0.105 3.039 -0.043 -0.142 ----- RESID 211 (Q): 2.034 -0.015 4.222 1.470 0.084 -0.296 RESID 212 (D): 4.056 -0.234 3.301 1.554 0.491 -0.085 RESID 213 (M): -3.203 0.262 2.894 -1.394 -1.007 0.166 RESID 214 (E): 3.754 -0.021 3.098 0.587 0.308 0.118 RESID 215 (A): 0.357 0.063 3.694 0.724 0.179 0.316 RESID 216 (A): -0.711 -0.049 1.247 0.642 -0.184 0.560 RESID 217 (K): -1.122 -0.185 2.040 -0.025 0.365 0.439 RESID 218 (Q): -0.040 0.040 3.026 0.379 0.849 -0.389 RESID 219 (V): -0.854 -0.000 1.192 0.322 0.775 0.408 RESID 220 (Y): 3.042 -0.583 1.379 0.164 -0.438 0.265 RESID 221 (K): -2.635 -0.133 2.519 0.052 -0.226 -0.348 RESID 222 (I): 0.536 0.055 2.803 -0.643 0.130 -0.888 RESID 223 (H): 1.769 0.226 1.676 -2.066 2.594 0.644 RESID 224 (Q): 0.021 -0.131 1.761 0.965 1.351 0.665 RESID 225 (Q): -2.199 -0.123 2.544 0.531 -0.367 0.169 RESID 226 (L): -1.314 0.020 4.087 0.246 -0.047 -0.043 RESID 227 (L): 1.746 0.219 2.833 -0.310 0.324 0.093 RESID 228 (F): 0.796 0.237 3.078 -1.198 -0.064 1.081 RESID 229 (K): 0.398 0.137 1.744 -0.714 -0.053 0.434 RESID 230 (A): -0.079 0.051 2.191 -0.360 0.287 -0.484 RESID 231 (R): 0.684 0.108 1.814 -0.661 -0.439 0.335 RESID 232 (L): 2.107 0.094 3.455 0.830 -0.566 0.603 RESID 233 (Q): 2.958 0.153 3.549 0.770 0.778 0.018 RESID 234 (Q): -1.621 0.077 3.163 0.078 -0.148 -0.481 RESID 235 (Q): 2.289 -0.242 3.449 1.304 0.474 0.246 RESID 236 (Q): -2.702 -0.192 2.316 0.536 -0.263 -0.439 RESID 237 (A): -3.172 0.056 1.728 -0.637 -0.020 -0.557 DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 71 Average Difference: -0.299 +/- 3.400 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 79 Average Difference: 0.019 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 2.728 ppm Count: 72 Average Difference: -2.578 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 79 Average Difference: -0.061 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 79 Average Difference: -0.133 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 71 Average Difference: -0.048 +/- 0.460 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.345 0.008 RESID 159 (R): C 178.200 178.200 175.739 2.461 RESID 159 (R): CA 56.300 56.300 56.117 0.182 RESID 159 (R): CB 30.900 30.900 30.103 0.797 RESID 160 (R): N 123.623 123.623 125.649 -2.026 RESID 160 (R): HA 4.306 4.306 4.545 -0.239 RESID 160 (R): C 178.000 178.000 175.544 2.456 RESID 160 (R): CA 56.100 56.100 55.854 0.246 RESID 160 (R): CB 31.000 31.000 30.471 0.528 RESID 160 (R): H 8.558 8.558 8.621 -0.063 RESID 161 (Q): N 122.962 122.962 123.487 -0.525 RESID 161 (Q): HA 4.355 4.355 4.488 -0.133 RESID 161 (Q): C 177.900 177.900 175.018 2.882 RESID 161 (Q): CA 55.500 55.500 55.286 0.214 RESID 161 (Q): CB 29.600 29.600 30.283 -0.683 RESID 161 (Q): H 8.515 8.515 8.709 -0.194 RESID 162 (L): N 124.755 124.755 121.474 3.281 RESID 162 (L): HA 4.577 4.577 4.123 0.454 RESID 162 (L): C 180.500 180.500 176.314 4.186 RESID 162 (L): CA 54.700 54.700 55.025 -0.325 RESID 162 (L): CB 42.900 42.900 41.093 1.807 RESID 162 (L): H 8.480 8.480 8.734 -0.254 RESID 163 (T): N 114.727 114.727 114.227 0.500 RESID 163 (T): HA 4.596 4.596 4.592 0.004 RESID 163 (T): CA 60.200 60.200 59.707 0.493 RESID 163 (T): CB 68.200 68.200 70.038 -1.838 RESID 163 (T): H 8.623 8.623 8.102 0.521 RESID 164 (P): HA 4.263 4.263 4.166 0.097 RESID 164 (P): C 181.600 181.600 178.763 2.837 RESID 164 (P): CA 65.900 65.900 65.456 0.444 RESID 164 (P): CB 31.600 31.600 31.871 -0.271 RESID 165 (Q): N 116.429 116.429 117.021 -0.592 RESID 165 (Q): HA 4.063 4.063 4.130 -0.067 RESID 165 (Q): C 181.300 181.300 178.703 2.597 RESID 165 (Q): CA 59.500 59.500 59.139 0.361 RESID 165 (Q): CB 28.300 28.300 28.053 0.247 RESID 165 (Q): H 8.439 8.439 8.603 -0.164 RESID 166 (Q): N 120.164 120.164 119.053 1.111 RESID 166 (Q): HA 3.948 3.948 4.049 -0.101 RESID 166 (Q): C 180.600 180.600 178.536 2.064 RESID 166 (Q): CA 58.700 58.700 58.489 0.211 RESID 166 (Q): CB 29.300 29.300 28.688 0.612 RESID 166 (Q): H 7.760 7.760 7.702 0.058 RESID 167 (Q): N 119.164 119.164 119.352 -0.188 RESID 167 (Q): HA 3.860 3.860 3.955 -0.095 RESID 167 (Q): C 180.300 180.300 178.618 1.682 RESID 167 (Q): CA 58.600 58.600 59.094 -0.494 RESID 167 (Q): CB 29.000 29.000 28.453 0.547 RESID 167 (Q): H 8.787 8.787 8.523 0.264 RESID 168 (Q): N 118.139 118.139 117.841 0.298 RESID 168 (Q): HA 4.111 4.111 4.143 -0.032 RESID 168 (Q): C 180.600 180.600 178.528 2.072 RESID 168 (Q): CA 58.900 58.900 58.106 0.794 RESID 168 (Q): CB 28.500 28.500 28.401 0.099 RESID 168 (Q): H 7.987 7.987 7.686 0.301 RESID 169 (L): N 120.649 120.649 120.010 0.639 RESID 169 (L): HA 4.138 4.138 4.076 0.062 RESID 169 (L): C 181.300 181.300 178.970 2.330 RESID 169 (L): CA 58.100 58.100 57.327 0.773 RESID 169 (L): CB 41.600 41.600 41.948 -0.348 RESID 169 (L): H 7.457 7.457 7.645 -0.188 RESID 170 (V): N 119.772 119.772 118.983 0.789 RESID 170 (V): HA 3.570 3.570 3.584 -0.014 RESID 170 (V): C 180.700 180.700 178.694 2.006 RESID 170 (V): CA 66.700 66.700 66.542 0.158 RESID 170 (V): CB 31.700 31.700 31.004 0.696 RESID 170 (V): H 8.101 8.101 7.741 0.360 RESID 171 (N): N 118.278 118.278 117.710 0.568 RESID 171 (N): HA 4.454 4.454 4.518 -0.064 RESID 171 (N): C 180.800 180.800 178.022 2.778 RESID 171 (N): CA 56.000 56.000 56.136 -0.136 RESID 171 (N): CB 37.600 37.600 38.355 -0.755 RESID 171 (N): H 8.253 8.253 8.128 0.125 RESID 172 (Q): N 120.079 120.079 118.267 1.812 RESID 172 (Q): HA 4.152 4.152 4.284 -0.132 RESID 172 (Q): C 181.100 181.100 176.735 4.365 RESID 172 (Q): CA 58.600 58.600 57.707 0.893 RESID 172 (Q): CB 28.800 28.800 28.868 -0.068 RESID 172 (Q): H 8.112 8.112 7.516 0.596 RESID 173 (M): N 118.323 118.323 116.846 1.477 RESID 173 (M): HA 4.266 4.266 4.651 -0.385 RESID 173 (M): C 180.300 180.300 176.761 3.539 RESID 173 (M): CA 57.300 57.300 55.651 1.649 RESID 173 (M): CB 31.400 31.400 32.925 -1.525 RESID 173 (M): H 8.371 8.371 7.727 0.644 RESID 174 (K): N 117.179 117.179 121.947 -4.768 RESID 174 (K): HA 4.450 4.450 4.227 0.223 RESID 174 (K): C 178.400 178.400 177.602 0.798 RESID 174 (K): CA 55.800 55.800 59.401 -3.601 RESID 174 (K): CB 33.600 33.600 33.112 0.488 RESID 174 (K): H 7.798 7.798 7.547 0.251 RESID 175 (V): N 135.773 135.773 117.939 17.834 RESID 175 (V): HA 4.674 4.674 4.247 0.427 RESID 175 (V): C 177.700 177.700 174.384 3.316 RESID 175 (V): CA 60.100 60.100 61.540 -1.440 RESID 175 (V): CB 33.200 33.200 29.843 3.357 RESID 175 (V): H 6.894 6.894 8.410 -1.516 RESID 176 (A): N 127.267 127.267 131.412 -4.145 RESID 176 (A): HA 4.653 4.653 4.979 -0.326 RESID 176 (A): CA 50.200 50.200 49.256 0.944 RESID 176 (A): CB 18.800 18.800 21.274 -2.474 RESID 176 (A): H 7.508 7.508 8.010 -0.502 RESID 177 (P): HA 4.439 4.439 4.959 -0.520 RESID 177 (P): C 179.700 179.700 175.834 3.866 RESID 177 (P): CA 62.900 62.900 61.981 0.919 RESID 177 (P): CB 31.400 31.400 32.191 -0.790 RESID 178 (I): N 128.957 128.957 124.096 4.861 RESID 178 (I): HA 3.571 3.571 3.688 -0.117 RESID 178 (I): CA 59.700 59.700 59.581 0.119 RESID 178 (I): CB 39.300 39.300 37.195 2.105 RESID 178 (I): H 8.659 8.659 8.123 0.536 RESID 179 (P): HA 4.298 4.298 4.357 -0.059 RESID 179 (P): C 180.600 180.600 177.319 3.281 RESID 179 (P): CA 62.900 62.900 62.039 0.861 RESID 179 (P): CB 32.600 32.600 32.572 0.028 RESID 180 (K): N 126.052 126.052 122.272 3.780 RESID 180 (K): HA 3.848 3.848 3.891 -0.043 RESID 180 (K): C 180.300 180.300 178.887 1.413 RESID 180 (K): CA 60.200 60.200 59.922 0.278 RESID 180 (K): CB 32.400 32.400 32.010 0.390 RESID 180 (K): H 8.871 8.871 8.585 0.286 RESID 181 (Q): N 115.658 115.658 117.824 -2.166 RESID 181 (Q): HA 4.102 4.102 4.083 0.019 RESID 181 (Q): C 179.000 179.000 177.899 1.101 RESID 181 (Q): CA 58.600 58.600 58.902 -0.302 RESID 181 (Q): CB 27.400 27.400 28.280 -0.881 RESID 181 (Q): H 9.038 9.038 8.457 0.581 RESID 182 (L): N 117.088 117.088 118.860 -1.772 RESID 182 (L): HA 4.231 4.231 4.112 0.119 RESID 182 (L): C 180.300 180.300 179.685 0.615 RESID 182 (L): CA 56.600 56.600 56.741 -0.141 RESID 182 (L): CB 40.900 40.900 41.920 -1.020 RESID 182 (L): H 7.309 7.309 7.558 -0.249 RESID 183 (L): N 120.917 120.917 120.585 0.332 RESID 183 (L): HA 3.699 3.699 3.927 -0.228 RESID 183 (L): C 181.300 181.300 179.232 2.068 RESID 183 (L): CA 57.900 57.900 57.532 0.368 RESID 183 (L): CB 42.400 42.400 41.471 0.929 RESID 183 (L): H 7.842 7.842 8.077 -0.235 RESID 184 (Q): N 112.112 112.112 117.051 -4.939 RESID 184 (Q): HA 4.082 4.082 4.179 -0.097 RESID 184 (Q): C 178.800 178.800 177.385 1.415 RESID 184 (Q): CA 57.300 57.300 57.409 -0.109 RESID 184 (Q): CB 28.500 28.500 27.643 0.857 RESID 184 (Q): H 7.505 7.505 7.898 -0.393 RESID 185 (R): N 116.659 116.659 118.401 -1.742 RESID 185 (R): HA 4.187 4.187 4.326 -0.139 RESID 185 (R): C 177.900 177.900 175.990 1.910 RESID 185 (R): CA 56.600 56.600 56.420 0.180 RESID 185 (R): CB 30.700 30.700 31.103 -0.403 RESID 185 (R): H 7.488 7.488 7.663 -0.175 RESID 186 (I): N 121.078 121.078 120.132 0.946 RESID 186 (I): HA 4.352 4.352 4.584 -0.232 RESID 186 (I): CA 59.300 59.300 58.503 0.797 RESID 186 (I): CB 37.800 37.800 38.047 -0.247 RESID 186 (I): H 7.630 7.630 7.441 0.189 RESID 187 (P): HA 4.256 4.256 4.774 -0.518 RESID 187 (P): C 178.500 178.500 177.076 1.424 RESID 187 (P): CA 64.100 64.100 61.833 2.267 RESID 187 (P): CB 32.400 32.400 32.569 -0.169 RESID 188 (N): N 110.335 110.335 114.308 -3.973 RESID 188 (N): HA 4.398 4.398 4.495 -0.097 RESID 188 (N): C 177.500 177.500 174.296 3.204 RESID 188 (N): CA 54.400 54.400 54.734 -0.334 RESID 188 (N): CB 37.700 37.700 37.750 -0.050 RESID 188 (N): H 8.464 8.464 8.838 -0.374 RESID 189 (I): N 117.608 117.608 116.168 1.440 RESID 189 (I): HA 4.416 4.416 4.632 -0.216 RESID 189 (I): CA 58.100 58.100 58.049 0.051 RESID 189 (I): CB 38.600 38.600 40.055 -1.455 RESID 189 (I): H 7.325 7.325 7.204 0.121 RESID 190 (P): HA 4.749 4.749 4.891 -0.142 RESID 190 (P): CA 61.700 61.700 61.577 0.123 RESID 190 (P): CB 31.000 31.000 31.179 -0.179 RESID 191 (P): HA 4.391 4.391 4.365 0.026 RESID 191 (P): C 178.600 178.600 176.969 1.631 RESID 191 (P): CA 63.700 63.700 63.837 -0.137 RESID 191 (P): CB 32.000 32.000 32.347 -0.347 RESID 192 (N): N 112.827 112.827 114.177 -1.350 RESID 192 (N): HA 4.456 4.456 4.527 -0.071 RESID 192 (N): C 176.500 176.500 173.774 2.726 RESID 192 (N): CA 53.700 53.700 53.765 -0.065 RESID 192 (N): CB 37.300 37.300 38.458 -1.158 RESID 192 (N): H 8.256 8.256 8.774 -0.518 RESID 193 (I): N 119.133 119.133 112.586 6.547 RESID 193 (I): HA 4.144 4.144 4.219 -0.075 RESID 193 (I): C 177.200 177.200 173.269 3.931 RESID 193 (I): CA 59.100 59.100 59.351 -0.251 RESID 193 (I): CB 37.000 37.000 39.224 -2.224 RESID 193 (I): H 7.166 7.166 7.314 -0.148 RESID 194 (N): N 121.068 121.068 115.749 5.319 RESID 194 (N): HA 4.667 4.667 4.697 -0.030 RESID 194 (N): C 175.600 175.600 174.119 1.481 RESID 194 (N): CA 53.400 53.400 53.241 0.159 RESID 194 (N): CB 40.400 40.400 40.790 -0.390 RESID 194 (N): H 8.764 8.764 8.337 0.427 RESID 195 (T): N 106.795 106.795 115.443 -8.648 RESID 195 (T): HA 4.924 4.924 4.391 0.533 RESID 195 (T): C 178.000 178.000 175.409 2.591 RESID 195 (T): CA 58.800 58.800 63.283 -4.484 RESID 195 (T): CB 73.500 73.500 68.706 4.794 RESID 195 (T): H 7.527 7.527 7.885 -0.358 RESID 196 (W): N 123.744 123.744 127.694 -3.950 RESID 196 (W): HA 4.533 4.533 4.075 0.458 RESID 196 (W): C 182.300 182.300 178.494 3.806 RESID 196 (W): CA 60.100 60.100 61.345 -1.245 RESID 196 (W): CB 29.400 29.400 29.151 0.249 RESID 196 (W): H 10.363 10.363 8.970 1.393 RESID 197 (Q): N 120.207 120.207 117.732 2.475 RESID 197 (Q): HA 4.268 4.268 4.027 0.241 RESID 197 (Q): C 180.900 180.900 177.602 3.298 RESID 197 (Q): CA 59.500 59.500 58.849 0.651 RESID 197 (Q): CB 28.500 28.500 28.252 0.248 RESID 197 (Q): H 8.550 8.550 8.677 -0.127 RESID 198 (Q): N 118.163 118.163 115.911 2.252 RESID 198 (Q): HA 4.191 4.191 4.254 -0.063 RESID 198 (Q): C 181.500 181.500 178.355 3.145 RESID 198 (Q): CA 58.500 58.500 57.640 0.860 RESID 198 (Q): CB 30.400 30.400 29.419 0.981 RESID 198 (Q): H 7.594 7.594 7.761 -0.167 RESID 199 (V): N 121.112 121.112 119.848 1.264 RESID 199 (V): HA 3.479 3.479 3.831 -0.352 RESID 199 (V): C 180.000 180.000 177.913 2.087 RESID 199 (V): CA 67.500 67.500 65.692 1.808 RESID 199 (V): CB 32.000 32.000 31.681 0.319 RESID 199 (V): H 8.116 8.116 7.821 0.295 RESID 200 (T): N 113.870 113.870 113.194 0.676 RESID 200 (T): HA 3.904 3.904 4.223 -0.319 RESID 200 (T): C 178.900 178.900 175.864 3.036 RESID 200 (T): CA 67.000 67.000 65.110 1.890 RESID 200 (T): CB 68.500 68.500 68.693 -0.193 RESID 200 (T): H 8.726 8.726 8.466 0.260 RESID 201 (A): N 124.369 124.369 124.349 0.020 RESID 201 (A): HA 4.280 4.280 4.132 0.148 RESID 201 (A): C 182.700 182.700 179.359 3.341 RESID 201 (A): CA 55.500 55.500 54.961 0.539 RESID 201 (A): CB 17.900 17.900 18.048 -0.148 RESID 201 (A): H 7.539 7.539 7.929 -0.390 RESID 202 (L): N 117.896 117.896 115.429 2.467 RESID 202 (L): HA 4.068 4.068 4.588 -0.520 RESID 202 (L): C 182.200 182.200 178.428 3.772 RESID 202 (L): CA 58.100 58.100 57.122 0.978 RESID 202 (L): CB 41.800 41.800 40.950 0.850 RESID 202 (L): H 7.716 7.716 7.600 0.116 RESID 203 (A): N 121.746 121.746 120.740 1.006 RESID 203 (A): HA 4.184 4.184 4.145 0.039 RESID 203 (A): C 184.300 184.300 180.091 4.209 RESID 203 (A): CA 55.400 55.400 54.769 0.631 RESID 203 (A): CB 18.100 18.100 18.202 -0.102 RESID 203 (A): H 8.117 8.117 7.758 0.359 RESID 204 (Q): N 120.247 120.247 118.909 1.338 RESID 204 (Q): HA 4.088 4.088 4.086 0.002 RESID 204 (Q): C 180.100 180.100 177.917 2.183 RESID 204 (Q): CA 58.900 58.900 58.224 0.676 RESID 204 (Q): CB 28.500 28.500 28.674 -0.174 RESID 204 (Q): H 8.515 8.515 7.801 0.714 RESID 205 (Q): N 116.167 116.167 117.343 -1.176 RESID 205 (Q): HA 4.290 4.290 4.296 -0.006 RESID 205 (Q): C 176.700 176.700 175.110 1.590 RESID 205 (Q): CA 55.900 55.900 55.641 0.259 RESID 205 (Q): CB 30.000 30.000 28.866 1.134 RESID 205 (Q): H 7.534 7.534 7.631 -0.097 RESID 206 (K): N 113.354 113.354 115.715 -2.361 RESID 206 (K): HA 4.118 4.118 3.950 0.168 RESID 206 (K): C 178.700 178.700 175.820 2.880 RESID 206 (K): CA 57.500 57.500 57.450 0.050 RESID 206 (K): CB 28.300 28.300 29.211 -0.911 RESID 206 (K): H 7.957 7.957 7.837 0.120 RESID 207 (L): N 116.944 116.944 116.316 0.628 RESID 207 (L): HA 4.423 4.423 4.373 0.050 RESID 207 (L): C 180.000 180.000 176.211 3.789 RESID 207 (L): CA 55.300 55.300 54.504 0.796 RESID 207 (L): CB 42.500 42.500 42.818 -0.318 RESID 207 (L): H 8.016 8.016 7.599 0.417 RESID 208 (L): N 117.793 117.793 121.514 -3.721 RESID 208 (L): HA 4.922 4.922 4.677 0.245 RESID 208 (L): C 179.000 179.000 176.328 2.672 RESID 208 (L): CA 53.400 53.400 53.852 -0.452 RESID 208 (L): CB 44.500 44.500 44.611 -0.111 RESID 208 (L): H 7.109 7.109 7.634 -0.525 RESID 209 (T): N 115.695 115.695 117.391 -1.696 RESID 209 (T): HA 4.623 4.623 4.949 -0.326 RESID 209 (T): CA 60.700 60.700 58.940 1.760 RESID 209 (T): CB 69.000 69.000 69.603 -0.603 RESID 209 (T): H 9.460 9.460 9.583 -0.123 RESID 210 (P): HA 4.275 4.275 4.149 0.126 RESID 210 (P): C 181.700 181.700 178.410 3.290 RESID 210 (P): CA 66.000 66.000 65.268 0.732 RESID 210 (P): CB 31.600 31.600 31.809 -0.209 RESID 211 (Q): N 116.837 116.837 117.028 -0.191 RESID 211 (Q): HA 4.119 4.119 4.107 0.012 RESID 211 (Q): C 181.500 181.500 178.212 3.288 RESID 211 (Q): CA 59.800 59.800 58.985 0.815 RESID 211 (Q): CB 28.100 28.100 28.256 -0.156 RESID 211 (Q): H 8.229 8.229 8.726 -0.497 RESID 212 (D): N 123.621 123.621 120.138 3.483 RESID 212 (D): HA 4.353 4.353 4.451 -0.098 RESID 212 (D): C 181.100 181.100 178.211 2.889 RESID 212 (D): CA 57.900 57.900 56.825 1.075 RESID 212 (D): CB 41.700 41.700 40.661 1.039 RESID 212 (D): H 7.957 7.957 7.807 0.150 RESID 213 (M): N 117.263 117.263 119.395 -2.132 RESID 213 (M): HA 4.380 4.380 4.115 0.265 RESID 213 (M): C 181.000 181.000 178.445 2.555 RESID 213 (M): CA 57.100 57.100 59.761 -2.661 RESID 213 (M): CB 31.200 31.200 32.533 -1.333 RESID 213 (M): H 8.314 8.314 7.888 0.426 RESID 214 (E): N 120.570 120.570 118.046 2.524 RESID 214 (E): HA 4.085 4.085 4.122 -0.037 RESID 214 (E): C 181.700 181.700 178.390 3.310 RESID 214 (E): CA 59.500 59.500 59.288 0.212 RESID 214 (E): CB 29.300 29.300 29.276 0.024 RESID 214 (E): H 8.039 8.039 7.934 0.105 RESID 215 (A): N 121.915 121.915 121.163 0.752 RESID 215 (A): HA 4.361 4.361 4.393 -0.032 RESID 215 (A): C 182.800 182.800 179.278 3.522 RESID 215 (A): CA 55.100 55.100 54.336 0.764 RESID 215 (A): CB 18.500 18.500 18.564 -0.064 RESID 215 (A): H 7.571 7.571 7.285 0.286 RESID 216 (A): N 120.749 120.749 121.974 -1.225 RESID 216 (A): HA 4.137 4.137 4.202 -0.065 RESID 216 (A): C 180.800 180.800 179.522 1.278 RESID 216 (A): CA 55.700 55.700 55.468 0.232 RESID 216 (A): CB 18.100 18.100 18.565 -0.465 RESID 216 (A): H 8.728 8.728 8.468 0.260 RESID 217 (K): N 117.415 117.415 117.592 -0.177 RESID 217 (K): HA 3.700 3.700 4.077 -0.377 RESID 217 (K): C 181.300 181.300 178.861 2.439 RESID 217 (K): CA 60.200 60.200 59.416 0.784 RESID 217 (K): CB 32.600 32.600 31.914 0.686 RESID 217 (K): H 8.292 8.292 8.290 0.002 RESID 218 (Q): N 118.499 118.499 119.836 -1.337 RESID 218 (Q): HA 4.171 4.171 4.153 0.018 RESID 218 (Q): C 181.500 181.500 178.523 2.977 RESID 218 (Q): CA 59.200 59.200 58.716 0.484 RESID 218 (Q): CB 29.400 29.400 28.830 0.570 RESID 218 (Q): H 7.401 7.401 7.683 -0.282 RESID 219 (V): N 119.685 119.685 120.469 -0.784 RESID 219 (V): HA 3.746 3.746 3.747 -0.001 RESID 219 (V): C 179.400 179.400 178.249 1.151 RESID 219 (V): CA 66.800 66.800 66.885 -0.085 RESID 219 (V): CB 31.900 31.900 31.374 0.526 RESID 219 (V): H 8.036 8.036 7.969 0.067 RESID 220 (Y): N 123.794 123.794 120.676 3.118 RESID 220 (Y): HA 3.725 3.725 4.570 -0.845 RESID 220 (Y): C 179.300 179.300 178.290 1.010 RESID 220 (Y): CA 62.200 62.200 59.934 2.266 RESID 220 (Y): CB 38.000 38.000 37.848 0.152 RESID 220 (Y): H 8.802 8.802 8.520 0.282 RESID 221 (K): N 117.772 117.772 118.920 -1.148 RESID 221 (K): HA 3.864 3.864 3.994 -0.130 RESID 221 (K): C 181.700 181.700 179.268 2.432 RESID 221 (K): CA 59.800 59.800 59.704 0.096 RESID 221 (K): CB 32.200 32.200 32.576 -0.376 RESID 221 (K): H 7.452 7.452 7.577 -0.125 RESID 222 (I): N 119.985 119.985 119.747 0.238 RESID 222 (I): HA 3.757 3.757 3.900 -0.143 RESID 222 (I): C 180.700 180.700 177.692 3.008 RESID 222 (I): CA 65.000 65.000 65.141 -0.141 RESID 222 (I): CB 38.200 38.200 38.010 0.190 RESID 222 (I): H 7.673 7.673 7.846 -0.173 RESID 223 (H): N 121.506 121.506 119.290 2.216 RESID 223 (H): HA 4.343 4.343 4.203 0.140 RESID 223 (H): C 179.400 179.400 177.611 1.789 RESID 223 (H): CA 57.500 57.500 59.143 -1.643 RESID 223 (H): CB 32.800 32.800 30.354 2.446 RESID 223 (H): H 8.943 8.943 8.328 0.615 RESID 224 (Q): N 117.421 117.421 117.822 -0.401 RESID 224 (Q): HA 3.720 3.720 4.067 -0.347 RESID 224 (Q): C 180.200 180.200 178.228 1.972 RESID 224 (Q): CA 59.800 59.800 58.969 0.831 RESID 224 (Q): CB 29.500 29.500 28.552 0.948 RESID 224 (Q): H 8.526 8.526 7.826 0.700 RESID 225 (Q): N 117.385 117.385 118.289 -0.904 RESID 225 (Q): HA 4.017 4.017 4.193 -0.176 RESID 225 (Q): C 181.100 181.100 178.285 2.815 RESID 225 (Q): CA 59.200 59.200 58.340 0.860 RESID 225 (Q): CB 28.400 28.400 28.475 -0.075 RESID 225 (Q): H 7.673 7.673 7.708 -0.035 RESID 226 (L): N 120.608 120.608 121.752 -1.144 RESID 226 (L): HA 4.126 4.126 4.179 -0.053 RESID 226 (L): C 182.700 182.700 178.099 4.601 RESID 226 (L): CA 58.200 58.200 57.749 0.451 RESID 226 (L): CB 42.000 42.000 41.718 0.282 RESID 226 (L): H 8.227 8.227 7.537 0.690 RESID 227 (L): N 120.607 120.607 118.227 2.380 RESID 227 (L): HA 4.108 4.108 4.010 0.098 RESID 227 (L): C 181.900 181.900 179.189 2.711 RESID 227 (L): CA 57.700 57.700 57.606 0.094 RESID 227 (L): CB 41.900 41.900 41.456 0.444 RESID 227 (L): H 8.273 8.273 7.449 0.824 RESID 228 (F): N 119.975 119.975 120.176 -0.201 RESID 228 (F): HA 4.315 4.315 4.124 0.191 RESID 228 (F): C 180.100 180.100 176.811 3.289 RESID 228 (F): CA 60.200 60.200 61.097 -0.897 RESID 228 (F): CB 39.000 39.000 39.077 -0.077 RESID 228 (F): H 8.469 8.469 7.363 1.106 RESID 229 (K): N 119.148 119.148 119.084 0.064 RESID 229 (K): HA 4.012 4.012 3.733 0.279 RESID 229 (K): C 180.400 180.400 178.715 1.685 RESID 229 (K): CA 58.800 58.800 59.778 -0.978 RESID 229 (K): CB 32.300 32.300 32.074 0.226 RESID 229 (K): H 8.143 8.143 8.064 0.079 RESID 230 (A): N 121.483 121.483 119.406 2.077 RESID 230 (A): HA 4.224 4.224 4.075 0.149 RESID 230 (A): C 181.600 181.600 178.421 3.179 RESID 230 (A): CA 54.200 54.200 54.609 -0.409 RESID 230 (A): CB 18.500 18.500 18.501 -0.001 RESID 230 (A): H 7.886 7.886 7.503 0.383 RESID 231 (R): N 118.073 118.073 117.021 1.052 RESID 231 (R): HA 4.189 4.189 4.123 0.066 RESID 231 (R): C 179.900 179.900 177.986 1.914 RESID 231 (R): CA 57.600 57.600 57.760 -0.160 RESID 231 (R): CB 30.100 30.100 30.489 -0.390 RESID 231 (R): H 7.849 7.849 7.300 0.549 RESID 232 (L): N 120.575 120.575 120.549 0.026 RESID 232 (L): HA 4.181 4.181 4.125 0.056 RESID 232 (L): C 180.600 180.600 177.105 3.495 RESID 232 (L): CA 56.400 56.400 56.175 0.225 RESID 232 (L): CB 42.000 42.000 42.522 -0.522 RESID 232 (L): H 7.847 7.847 7.546 0.301 RESID 233 (Q): N 118.890 118.890 118.235 0.655 RESID 233 (Q): HA 4.220 4.220 4.261 -0.041 RESID 233 (Q): C 179.100 179.100 176.063 3.037 RESID 233 (Q): CA 56.900 56.900 55.744 1.156 RESID 233 (Q): CB 29.000 29.000 28.270 0.730 RESID 233 (Q): H 8.008 8.008 7.942 0.066 RESID 234 (Q): N 119.836 119.836 123.088 -3.252 RESID 234 (Q): HA 4.263 4.263 4.346 -0.083 RESID 234 (Q): C 178.700 178.700 177.366 1.334 RESID 234 (Q): CA 56.700 56.700 56.807 -0.107 RESID 234 (Q): CB 29.100 29.100 29.491 -0.391 RESID 234 (Q): H 8.078 8.078 8.674 -0.596 RESID 235 (Q): N 120.341 120.341 118.416 1.925 RESID 235 (Q): HA 4.288 4.288 4.260 0.028 RESID 235 (Q): C 178.400 178.400 177.064 1.336 RESID 235 (Q): CA 56.400 56.400 56.891 -0.491 RESID 235 (Q): CB 29.300 29.300 29.724 -0.424 RESID 235 (Q): H 8.226 8.226 7.851 0.375 RESID 236 (Q): N 120.708 120.708 118.629 2.079 RESID 236 (Q): HA 4.316 4.316 4.519 -0.203 RESID 236 (Q): C 177.800 177.800 174.267 3.533 RESID 236 (Q): CA 55.900 55.900 54.751 1.149 RESID 236 (Q): CB 29.500 29.500 29.917 -0.417 RESID 236 (Q): H 8.253 8.253 8.239 0.014 RESID 237 (A): N 125.698 125.698 127.497 -1.799 RESID 237 (A): HA 4.336 4.336 4.259 0.077 RESID 237 (A): C 179.000 179.000 176.966 2.034 RESID 237 (A): CA 52.800 52.800 52.342 0.458 RESID 237 (A): CB 19.300 19.300 18.618 0.682 RESID 237 (A): H 8.237 8.237 8.489 -0.252 N HA C CA CB H RESID 160 (R): -2.026 -0.239 2.456 0.246 0.528 -0.063 RESID 161 (Q): -0.525 -0.133 2.882 0.214 -0.683 -0.194 RESID 162 (L): 3.281 0.454 4.186 -0.325 1.807 -0.254 RESID 163 (T): 0.500 0.004 ----- 0.493 -1.838 0.521 RESID 164 (P): ----- 0.097 2.837 0.444 -0.271 ----- RESID 165 (Q): -0.592 -0.067 2.597 0.361 0.247 -0.164 RESID 166 (Q): 1.111 -0.101 2.064 0.211 0.612 0.058 RESID 167 (Q): -0.188 -0.095 1.682 -0.494 0.547 0.264 RESID 168 (Q): 0.298 -0.032 2.072 0.794 0.099 0.301 RESID 169 (L): 0.639 0.062 2.330 0.773 -0.348 -0.188 RESID 170 (V): 0.789 -0.014 2.006 0.158 0.696 0.360 RESID 171 (N): 0.568 -0.064 2.778 -0.136 -0.755 0.125 RESID 172 (Q): 1.812 -0.132 4.365 0.893 -0.068 0.596 RESID 173 (M): 1.477 -0.385 3.539 1.649 -1.525 0.644 RESID 174 (K): -4.768 0.223 0.798 -3.601 0.488 0.251 RESID 175 (V): 17.834 0.427 3.316 -1.440 3.357 -1.516 RESID 176 (A): -4.145 -0.326 ----- 0.944 -2.474 -0.502 RESID 177 (P): ----- -0.520 3.866 0.919 -0.790 ----- RESID 178 (I): 4.861 -0.117 ----- 0.119 2.105 0.536 RESID 179 (P): ----- -0.059 3.281 0.861 0.028 ----- RESID 180 (K): 3.780 -0.043 1.413 0.278 0.390 0.286 RESID 181 (Q): -2.166 0.019 1.101 -0.302 -0.881 0.581 RESID 182 (L): -1.772 0.119 0.615 -0.141 -1.020 -0.249 RESID 183 (L): 0.332 -0.228 2.068 0.368 0.929 -0.235 RESID 184 (Q): -4.939 -0.097 1.415 -0.109 0.857 -0.393 RESID 185 (R): -1.742 -0.139 1.910 0.180 -0.403 -0.175 RESID 186 (I): 0.946 -0.232 ----- 0.797 -0.247 0.189 RESID 187 (P): ----- -0.518 1.424 2.267 -0.169 ----- RESID 188 (N): -3.973 -0.097 3.204 -0.334 -0.050 -0.374 RESID 189 (I): 1.440 -0.216 ----- 0.051 -1.455 0.121 RESID 190 (P): ----- -0.142 ----- 0.123 -0.179 ----- RESID 191 (P): ----- 0.026 1.631 -0.137 -0.347 ----- RESID 192 (N): -1.350 -0.071 2.726 -0.065 -1.158 -0.518 RESID 193 (I): 6.547 -0.075 3.931 -0.251 -2.224 -0.148 RESID 194 (N): 5.319 -0.030 1.481 0.159 -0.390 0.427 RESID 195 (T): -8.648 0.533 2.591 -4.484 4.794 -0.358 RESID 196 (W): -3.950 0.458 3.806 -1.245 0.249 1.393 RESID 197 (Q): 2.475 0.241 3.298 0.651 0.248 -0.127 RESID 198 (Q): 2.252 -0.063 3.145 0.860 0.981 -0.167 RESID 199 (V): 1.264 -0.352 2.087 1.808 0.319 0.295 RESID 200 (T): 0.676 -0.319 3.036 1.890 -0.193 0.260 RESID 201 (A): 0.020 0.148 3.341 0.539 -0.148 -0.390 RESID 202 (L): 2.467 -0.520 3.772 0.978 0.850 0.116 RESID 203 (A): 1.006 0.039 4.209 0.631 -0.102 0.359 RESID 204 (Q): 1.338 0.002 2.183 0.676 -0.174 0.714 RESID 205 (Q): -1.176 -0.006 1.590 0.259 1.134 -0.097 RESID 206 (K): -2.361 0.168 2.880 0.050 -0.911 0.120 RESID 207 (L): 0.628 0.050 3.789 0.796 -0.318 0.417 RESID 208 (L): -3.721 0.245 2.672 -0.452 -0.111 -0.525 RESID 209 (T): -1.696 -0.326 ----- 1.760 -0.603 -0.123 RESID 210 (P): ----- 0.126 3.290 0.732 -0.209 ----- RESID 211 (Q): -0.191 0.012 3.288 0.815 -0.156 -0.497 RESID 212 (D): 3.483 -0.098 2.889 1.075 1.039 0.150 RESID 213 (M): -2.132 0.265 2.555 -2.661 -1.333 0.426 RESID 214 (E): 2.524 -0.037 3.310 0.212 0.024 0.105 RESID 215 (A): 0.752 -0.032 3.522 0.764 -0.064 0.286 RESID 216 (A): -1.225 -0.065 1.278 0.232 -0.465 0.260 RESID 217 (K): -0.177 -0.377 2.439 0.784 0.686 0.002 RESID 218 (Q): -1.337 0.018 2.977 0.484 0.570 -0.282 RESID 219 (V): -0.784 -0.001 1.151 -0.085 0.526 0.067 RESID 220 (Y): 3.118 -0.845 1.010 2.266 0.152 0.282 RESID 221 (K): -1.148 -0.130 2.432 0.096 -0.376 -0.125 RESID 222 (I): 0.238 -0.143 3.008 -0.141 0.190 -0.173 RESID 223 (H): 2.216 0.140 1.789 -1.643 2.446 0.615 RESID 224 (Q): -0.401 -0.347 1.972 0.831 0.948 0.700 RESID 225 (Q): -0.904 -0.176 2.815 0.860 -0.075 -0.035 RESID 226 (L): -1.144 -0.053 4.601 0.451 0.282 0.690 RESID 227 (L): 2.380 0.098 2.711 0.094 0.444 0.824 RESID 228 (F): -0.201 0.191 3.289 -0.897 -0.077 1.106 RESID 229 (K): 0.064 0.279 1.685 -0.978 0.226 0.079 RESID 230 (A): 2.077 0.149 3.179 -0.409 -0.001 0.383 RESID 231 (R): 1.052 0.066 1.914 -0.160 -0.390 0.549 RESID 232 (L): 0.026 0.056 3.495 0.225 -0.522 0.301 RESID 233 (Q): 0.655 -0.041 3.037 1.156 0.730 0.066 RESID 234 (Q): -3.252 -0.083 1.334 -0.107 -0.391 -0.596 RESID 235 (Q): 1.925 0.028 1.336 -0.491 -0.424 0.375 RESID 236 (Q): 2.079 -0.203 3.533 1.149 -0.417 0.014 RESID 237 (A): -1.799 0.077 2.034 0.458 0.682 -0.252 DATA CS_STAT_INFO N RMS: 3.278 ppm Count: 71 Average Difference: -0.307 +/- 3.287 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 79 Average Difference: 0.045 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 2.753 ppm Count: 72 Average Difference: -2.593 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 79 Average Difference: -0.202 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 79 Average Difference: -0.079 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 71 Average Difference: -0.106 +/- 0.443 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.474 -0.121 RESID 159 (R): C 178.200 178.200 175.964 2.236 RESID 159 (R): CA 56.300 56.300 57.203 -0.903 RESID 159 (R): CB 30.900 30.900 30.897 0.003 RESID 160 (R): N 123.623 123.623 121.030 2.593 RESID 160 (R): HA 4.306 4.306 4.484 -0.178 RESID 160 (R): C 178.000 178.000 175.010 2.990 RESID 160 (R): CA 56.100 56.100 55.361 0.739 RESID 160 (R): CB 31.000 31.000 31.264 -0.264 RESID 160 (R): H 8.558 8.558 7.881 0.677 RESID 161 (Q): N 122.962 122.962 123.988 -1.026 RESID 161 (Q): HA 4.355 4.355 4.353 0.002 RESID 161 (Q): C 177.900 177.900 174.718 3.182 RESID 161 (Q): CA 55.500 55.500 55.483 0.017 RESID 161 (Q): CB 29.600 29.600 29.684 -0.084 RESID 161 (Q): H 8.515 8.515 8.470 0.045 RESID 162 (L): N 124.755 124.755 124.828 -0.073 RESID 162 (L): HA 4.577 4.577 4.593 -0.016 RESID 162 (L): C 180.500 180.500 176.246 4.254 RESID 162 (L): CA 54.700 54.700 54.057 0.643 RESID 162 (L): CB 42.900 42.900 42.314 0.586 RESID 162 (L): H 8.480 8.480 8.299 0.181 RESID 163 (T): N 114.727 114.727 114.532 0.195 RESID 163 (T): HA 4.596 4.596 4.784 -0.188 RESID 163 (T): CA 60.200 60.200 58.274 1.926 RESID 163 (T): CB 68.200 68.200 69.925 -1.725 RESID 163 (T): H 8.623 8.623 8.062 0.561 RESID 164 (P): HA 4.263 4.263 4.156 0.107 RESID 164 (P): C 181.600 181.600 178.544 3.056 RESID 164 (P): CA 65.900 65.900 65.487 0.413 RESID 164 (P): CB 31.600 31.600 31.779 -0.179 RESID 165 (Q): N 116.429 116.429 116.289 0.140 RESID 165 (Q): HA 4.063 4.063 4.239 -0.176 RESID 165 (Q): C 181.300 181.300 178.586 2.714 RESID 165 (Q): CA 59.500 59.500 58.513 0.987 RESID 165 (Q): CB 28.300 28.300 27.893 0.407 RESID 165 (Q): H 8.439 8.439 8.583 -0.144 RESID 166 (Q): N 120.164 120.164 120.209 -0.045 RESID 166 (Q): HA 3.948 3.948 4.042 -0.094 RESID 166 (Q): C 180.600 180.600 178.470 2.130 RESID 166 (Q): CA 58.700 58.700 58.769 -0.069 RESID 166 (Q): CB 29.300 29.300 28.754 0.546 RESID 166 (Q): H 7.760 7.760 7.787 -0.027 RESID 167 (Q): N 119.164 119.164 118.773 0.391 RESID 167 (Q): HA 3.860 3.860 4.003 -0.143 RESID 167 (Q): C 180.300 180.300 178.608 1.692 RESID 167 (Q): CA 58.600 58.600 59.310 -0.710 RESID 167 (Q): CB 29.000 29.000 28.638 0.362 RESID 167 (Q): H 8.787 8.787 8.260 0.527 RESID 168 (Q): N 118.139 118.139 116.519 1.620 RESID 168 (Q): HA 4.111 4.111 4.245 -0.134 RESID 168 (Q): C 180.600 180.600 177.984 2.616 RESID 168 (Q): CA 58.900 58.900 57.646 1.254 RESID 168 (Q): CB 28.500 28.500 28.436 0.064 RESID 168 (Q): H 7.987 7.987 7.792 0.195 RESID 169 (L): N 120.649 120.649 120.688 -0.039 RESID 169 (L): HA 4.138 4.138 4.084 0.054 RESID 169 (L): C 181.300 181.300 178.904 2.396 RESID 169 (L): CA 58.100 58.100 57.659 0.441 RESID 169 (L): CB 41.600 41.600 41.961 -0.361 RESID 169 (L): H 7.457 7.457 7.557 -0.100 RESID 170 (V): N 119.772 119.772 115.811 3.961 RESID 170 (V): HA 3.570 3.570 3.812 -0.242 RESID 170 (V): C 180.700 180.700 177.719 2.981 RESID 170 (V): CA 66.700 66.700 65.059 1.641 RESID 170 (V): CB 31.700 31.700 30.910 0.790 RESID 170 (V): H 8.101 8.101 7.610 0.491 RESID 171 (N): N 118.278 118.278 117.315 0.963 RESID 171 (N): HA 4.454 4.454 4.652 -0.198 RESID 171 (N): C 180.800 180.800 177.632 3.168 RESID 171 (N): CA 56.000 56.000 55.927 0.073 RESID 171 (N): CB 37.600 37.600 38.828 -1.228 RESID 171 (N): H 8.253 8.253 7.873 0.380 RESID 172 (Q): N 120.079 120.079 118.046 2.033 RESID 172 (Q): HA 4.152 4.152 4.251 -0.099 RESID 172 (Q): C 181.100 181.100 176.329 4.771 RESID 172 (Q): CA 58.600 58.600 57.661 0.939 RESID 172 (Q): CB 28.800 28.800 29.148 -0.348 RESID 172 (Q): H 8.112 8.112 7.432 0.680 RESID 173 (M): N 118.323 118.323 116.384 1.939 RESID 173 (M): HA 4.266 4.266 4.522 -0.256 RESID 173 (M): C 180.300 180.300 176.636 3.664 RESID 173 (M): CA 57.300 57.300 56.118 1.182 RESID 173 (M): CB 31.400 31.400 32.369 -0.969 RESID 173 (M): H 8.371 8.371 7.374 0.997 RESID 174 (K): N 117.179 117.179 119.340 -2.161 RESID 174 (K): HA 4.450 4.450 4.506 -0.056 RESID 174 (K): C 178.400 178.400 177.466 0.934 RESID 174 (K): CA 55.800 55.800 56.077 -0.277 RESID 174 (K): CB 33.600 33.600 33.974 -0.374 RESID 174 (K): H 7.798 7.798 7.589 0.209 RESID 175 (V): N 135.773 135.773 120.524 15.249 RESID 175 (V): HA 4.674 4.674 4.239 0.435 RESID 175 (V): C 177.700 177.700 174.771 2.929 RESID 175 (V): CA 60.100 60.100 61.414 -1.314 RESID 175 (V): CB 33.200 33.200 29.637 3.563 RESID 175 (V): H 6.894 6.894 8.116 -1.222 RESID 176 (A): N 127.267 127.267 131.326 -4.059 RESID 176 (A): HA 4.653 4.653 4.901 -0.248 RESID 176 (A): CA 50.200 50.200 49.752 0.448 RESID 176 (A): CB 18.800 18.800 21.328 -2.528 RESID 176 (A): H 7.508 7.508 7.925 -0.417 RESID 177 (P): HA 4.439 4.439 5.019 -0.580 RESID 177 (P): C 179.700 179.700 175.840 3.860 RESID 177 (P): CA 62.900 62.900 61.727 1.173 RESID 177 (P): CB 31.400 31.400 32.770 -1.371 RESID 178 (I): N 128.957 128.957 121.154 7.803 RESID 178 (I): HA 3.571 3.571 3.809 -0.238 RESID 178 (I): CA 59.700 59.700 59.263 0.437 RESID 178 (I): CB 39.300 39.300 36.799 2.501 RESID 178 (I): H 8.659 8.659 7.950 0.709 RESID 179 (P): HA 4.298 4.298 4.429 -0.131 RESID 179 (P): C 180.600 180.600 177.262 3.338 RESID 179 (P): CA 62.900 62.900 61.935 0.965 RESID 179 (P): CB 32.600 32.600 32.518 0.082 RESID 180 (K): N 126.052 126.052 122.021 4.031 RESID 180 (K): HA 3.848 3.848 3.940 -0.092 RESID 180 (K): C 180.300 180.300 178.928 1.372 RESID 180 (K): CA 60.200 60.200 59.911 0.289 RESID 180 (K): CB 32.400 32.400 31.746 0.654 RESID 180 (K): H 8.871 8.871 8.610 0.261 RESID 181 (Q): N 115.658 115.658 117.606 -1.948 RESID 181 (Q): HA 4.102 4.102 4.093 0.009 RESID 181 (Q): C 179.000 179.000 178.396 0.604 RESID 181 (Q): CA 58.600 58.600 58.684 -0.084 RESID 181 (Q): CB 27.400 27.400 28.293 -0.893 RESID 181 (Q): H 9.038 9.038 8.693 0.345 RESID 182 (L): N 117.088 117.088 119.272 -2.184 RESID 182 (L): HA 4.231 4.231 4.207 0.024 RESID 182 (L): C 180.300 180.300 179.188 1.112 RESID 182 (L): CA 56.600 56.600 56.400 0.200 RESID 182 (L): CB 40.900 40.900 42.150 -1.250 RESID 182 (L): H 7.309 7.309 7.605 -0.296 RESID 183 (L): N 120.917 120.917 121.459 -0.542 RESID 183 (L): HA 3.699 3.699 3.929 -0.230 RESID 183 (L): C 181.300 181.300 179.153 2.147 RESID 183 (L): CA 57.900 57.900 57.898 0.002 RESID 183 (L): CB 42.400 42.400 41.691 0.709 RESID 183 (L): H 7.842 7.842 8.276 -0.434 RESID 184 (Q): N 112.112 112.112 116.770 -4.658 RESID 184 (Q): HA 4.082 4.082 4.176 -0.094 RESID 184 (Q): C 178.800 178.800 177.321 1.479 RESID 184 (Q): CA 57.300 57.300 57.388 -0.088 RESID 184 (Q): CB 28.500 28.500 27.796 0.704 RESID 184 (Q): H 7.505 7.505 7.987 -0.482 RESID 185 (R): N 116.659 116.659 117.865 -1.206 RESID 185 (R): HA 4.187 4.187 4.381 -0.194 RESID 185 (R): C 177.900 177.900 176.162 1.738 RESID 185 (R): CA 56.600 56.600 56.813 -0.213 RESID 185 (R): CB 30.700 30.700 31.433 -0.733 RESID 185 (R): H 7.488 7.488 7.537 -0.049 RESID 186 (I): N 121.078 121.078 122.180 -1.102 RESID 186 (I): HA 4.352 4.352 4.456 -0.104 RESID 186 (I): CA 59.300 59.300 58.897 0.403 RESID 186 (I): CB 37.800 37.800 38.112 -0.312 RESID 186 (I): H 7.630 7.630 7.469 0.161 RESID 187 (P): HA 4.256 4.256 4.701 -0.445 RESID 187 (P): C 178.500 178.500 176.234 2.266 RESID 187 (P): CA 64.100 64.100 61.872 2.228 RESID 187 (P): CB 32.400 32.400 32.732 -0.332 RESID 188 (N): N 110.335 110.335 115.387 -5.052 RESID 188 (N): HA 4.398 4.398 4.566 -0.168 RESID 188 (N): C 177.500 177.500 174.077 3.423 RESID 188 (N): CA 54.400 54.400 54.551 -0.151 RESID 188 (N): CB 37.700 37.700 38.553 -0.854 RESID 188 (N): H 8.464 8.464 8.541 -0.077 RESID 189 (I): N 117.608 117.608 115.483 2.125 RESID 189 (I): HA 4.416 4.416 4.667 -0.251 RESID 189 (I): CA 58.100 58.100 58.116 -0.016 RESID 189 (I): CB 38.600 38.600 40.528 -1.928 RESID 189 (I): H 7.325 7.325 7.150 0.175 RESID 190 (P): HA 4.749 4.749 4.998 -0.249 RESID 190 (P): CA 61.700 61.700 61.385 0.315 RESID 190 (P): CB 31.000 31.000 31.197 -0.197 RESID 191 (P): HA 4.391 4.391 4.388 0.003 RESID 191 (P): C 178.600 178.600 177.211 1.389 RESID 191 (P): CA 63.700 63.700 63.944 -0.244 RESID 191 (P): CB 32.000 32.000 32.221 -0.221 RESID 192 (N): N 112.827 112.827 112.505 0.322 RESID 192 (N): HA 4.456 4.456 4.457 -0.001 RESID 192 (N): C 176.500 176.500 174.231 2.269 RESID 192 (N): CA 53.700 53.700 54.067 -0.367 RESID 192 (N): CB 37.300 37.300 38.316 -1.016 RESID 192 (N): H 8.256 8.256 8.767 -0.511 RESID 193 (I): N 119.133 119.133 112.643 6.490 RESID 193 (I): HA 4.144 4.144 4.374 -0.230 RESID 193 (I): C 177.200 177.200 173.616 3.584 RESID 193 (I): CA 59.100 59.100 59.020 0.080 RESID 193 (I): CB 37.000 37.000 39.956 -2.956 RESID 193 (I): H 7.166 7.166 7.377 -0.211 RESID 194 (N): N 121.068 121.068 116.124 4.944 RESID 194 (N): HA 4.667 4.667 4.691 -0.024 RESID 194 (N): C 175.600 175.600 174.617 0.983 RESID 194 (N): CA 53.400 53.400 53.267 0.133 RESID 194 (N): CB 40.400 40.400 40.799 -0.399 RESID 194 (N): H 8.764 8.764 8.392 0.372 RESID 195 (T): N 106.795 106.795 117.059 -10.264 RESID 195 (T): HA 4.924 4.924 4.284 0.640 RESID 195 (T): C 178.000 178.000 175.475 2.525 RESID 195 (T): CA 58.800 58.800 63.939 -5.139 RESID 195 (T): CB 73.500 73.500 69.009 4.491 RESID 195 (T): H 7.527 7.527 7.900 -0.373 RESID 196 (W): N 123.744 123.744 127.741 -3.997 RESID 196 (W): HA 4.533 4.533 4.231 0.302 RESID 196 (W): C 182.300 182.300 178.665 3.635 RESID 196 (W): CA 60.100 60.100 61.456 -1.357 RESID 196 (W): CB 29.400 29.400 29.276 0.124 RESID 196 (W): H 10.363 10.363 8.992 1.371 RESID 197 (Q): N 120.207 120.207 116.348 3.859 RESID 197 (Q): HA 4.268 4.268 4.037 0.231 RESID 197 (Q): C 180.900 180.900 178.886 2.014 RESID 197 (Q): CA 59.500 59.500 59.083 0.417 RESID 197 (Q): CB 28.500 28.500 27.374 1.126 RESID 197 (Q): H 8.550 8.550 8.701 -0.151 RESID 198 (Q): N 118.163 118.163 118.154 0.009 RESID 198 (Q): HA 4.191 4.191 4.154 0.037 RESID 198 (Q): C 181.500 181.500 178.413 3.087 RESID 198 (Q): CA 58.500 58.500 58.121 0.379 RESID 198 (Q): CB 30.400 30.400 28.523 1.877 RESID 198 (Q): H 7.594 7.594 7.793 -0.199 RESID 199 (V): N 121.112 121.112 120.122 0.990 RESID 199 (V): HA 3.479 3.479 3.815 -0.336 RESID 199 (V): C 180.000 180.000 178.389 1.611 RESID 199 (V): CA 67.500 67.500 66.353 1.147 RESID 199 (V): CB 32.000 32.000 31.400 0.600 RESID 199 (V): H 8.116 8.116 8.337 -0.221 RESID 200 (T): N 113.870 113.870 116.079 -2.209 RESID 200 (T): HA 3.904 3.904 4.131 -0.227 RESID 200 (T): C 178.900 178.900 176.040 2.860 RESID 200 (T): CA 67.000 67.000 66.147 0.853 RESID 200 (T): CB 68.500 68.500 68.498 0.002 RESID 200 (T): H 8.726 8.726 8.310 0.416 RESID 201 (A): N 124.369 124.369 124.405 -0.036 RESID 201 (A): HA 4.280 4.280 4.466 -0.186 RESID 201 (A): C 182.700 182.700 179.544 3.156 RESID 201 (A): CA 55.500 55.500 54.874 0.626 RESID 201 (A): CB 17.900 17.900 18.383 -0.483 RESID 201 (A): H 7.539 7.539 7.587 -0.048 RESID 202 (L): N 117.896 117.896 115.462 2.434 RESID 202 (L): HA 4.068 4.068 4.405 -0.337 RESID 202 (L): C 182.200 182.200 178.692 3.508 RESID 202 (L): CA 58.100 58.100 57.586 0.514 RESID 202 (L): CB 41.800 41.800 40.959 0.841 RESID 202 (L): H 7.716 7.716 7.447 0.269 RESID 203 (A): N 121.746 121.746 121.010 0.736 RESID 203 (A): HA 4.184 4.184 4.085 0.099 RESID 203 (A): C 184.300 184.300 180.209 4.091 RESID 203 (A): CA 55.400 55.400 54.837 0.563 RESID 203 (A): CB 18.100 18.100 18.152 -0.052 RESID 203 (A): H 8.117 8.117 7.367 0.750 RESID 204 (Q): N 120.247 120.247 118.341 1.906 RESID 204 (Q): HA 4.088 4.088 4.086 0.002 RESID 204 (Q): C 180.100 180.100 177.551 2.549 RESID 204 (Q): CA 58.900 58.900 57.995 0.905 RESID 204 (Q): CB 28.500 28.500 28.602 -0.102 RESID 204 (Q): H 8.515 8.515 7.883 0.632 RESID 205 (Q): N 116.167 116.167 117.643 -1.476 RESID 205 (Q): HA 4.290 4.290 4.256 0.034 RESID 205 (Q): C 176.700 176.700 175.154 1.546 RESID 205 (Q): CA 55.900 55.900 55.785 0.115 RESID 205 (Q): CB 30.000 30.000 28.769 1.231 RESID 205 (Q): H 7.534 7.534 7.373 0.161 RESID 206 (K): N 113.354 113.354 115.012 -1.658 RESID 206 (K): HA 4.118 4.118 4.008 0.110 RESID 206 (K): C 178.700 178.700 176.186 2.514 RESID 206 (K): CA 57.500 57.500 57.328 0.172 RESID 206 (K): CB 28.300 28.300 29.309 -1.009 RESID 206 (K): H 7.957 7.957 7.934 0.023 RESID 207 (L): N 116.944 116.944 117.560 -0.616 RESID 207 (L): HA 4.423 4.423 4.364 0.059 RESID 207 (L): C 180.000 180.000 176.674 3.326 RESID 207 (L): CA 55.300 55.300 54.187 1.113 RESID 207 (L): CB 42.500 42.500 42.623 -0.123 RESID 207 (L): H 8.016 8.016 7.531 0.485 RESID 208 (L): N 117.793 117.793 121.736 -3.943 RESID 208 (L): HA 4.922 4.922 4.625 0.297 RESID 208 (L): C 179.000 179.000 176.589 2.411 RESID 208 (L): CA 53.400 53.400 53.719 -0.319 RESID 208 (L): CB 44.500 44.500 43.758 0.742 RESID 208 (L): H 7.109 7.109 7.735 -0.626 RESID 209 (T): N 115.695 115.695 118.527 -2.832 RESID 209 (T): HA 4.623 4.623 4.813 -0.190 RESID 209 (T): CA 60.700 60.700 59.084 1.616 RESID 209 (T): CB 69.000 69.000 69.366 -0.366 RESID 209 (T): H 9.460 9.460 9.579 -0.119 RESID 210 (P): HA 4.275 4.275 4.231 0.044 RESID 210 (P): C 181.700 181.700 178.420 3.280 RESID 210 (P): CA 66.000 66.000 65.423 0.577 RESID 210 (P): CB 31.600 31.600 31.721 -0.121 RESID 211 (Q): N 116.837 116.837 117.699 -0.862 RESID 211 (Q): HA 4.119 4.119 4.129 -0.010 RESID 211 (Q): C 181.500 181.500 178.172 3.328 RESID 211 (Q): CA 59.800 59.800 58.883 0.917 RESID 211 (Q): CB 28.100 28.100 28.415 -0.315 RESID 211 (Q): H 8.229 8.229 7.736 0.493 RESID 212 (D): N 123.621 123.621 120.657 2.964 RESID 212 (D): HA 4.353 4.353 4.409 -0.056 RESID 212 (D): C 181.100 181.100 178.260 2.840 RESID 212 (D): CA 57.900 57.900 57.144 0.756 RESID 212 (D): CB 41.700 41.700 40.609 1.091 RESID 212 (D): H 7.957 7.957 7.532 0.425 RESID 213 (M): N 117.263 117.263 118.051 -0.788 RESID 213 (M): HA 4.380 4.380 4.135 0.245 RESID 213 (M): C 181.000 181.000 178.230 2.770 RESID 213 (M): CA 57.100 57.100 59.813 -2.713 RESID 213 (M): CB 31.200 31.200 32.337 -1.137 RESID 213 (M): H 8.314 8.314 7.688 0.626 RESID 214 (E): N 120.570 120.570 118.547 2.023 RESID 214 (E): HA 4.085 4.085 4.124 -0.039 RESID 214 (E): C 181.700 181.700 178.269 3.431 RESID 214 (E): CA 59.500 59.500 59.559 -0.060 RESID 214 (E): CB 29.300 29.300 29.203 0.097 RESID 214 (E): H 8.039 8.039 7.882 0.157 RESID 215 (A): N 121.915 121.915 121.355 0.560 RESID 215 (A): HA 4.361 4.361 4.352 0.009 RESID 215 (A): C 182.800 182.800 179.312 3.488 RESID 215 (A): CA 55.100 55.100 54.324 0.776 RESID 215 (A): CB 18.500 18.500 18.387 0.113 RESID 215 (A): H 7.571 7.571 7.211 0.360 RESID 216 (A): N 120.749 120.749 121.646 -0.897 RESID 216 (A): HA 4.137 4.137 4.186 -0.049 RESID 216 (A): C 180.800 180.800 179.301 1.499 RESID 216 (A): CA 55.700 55.700 55.332 0.368 RESID 216 (A): CB 18.100 18.100 18.493 -0.393 RESID 216 (A): H 8.728 8.728 8.369 0.359 RESID 217 (K): N 117.415 117.415 117.683 -0.268 RESID 217 (K): HA 3.700 3.700 3.957 -0.257 RESID 217 (K): C 181.300 181.300 178.900 2.400 RESID 217 (K): CA 60.200 60.200 59.268 0.932 RESID 217 (K): CB 32.600 32.600 31.882 0.718 RESID 217 (K): H 8.292 8.292 7.975 0.317 RESID 218 (Q): N 118.499 118.499 119.545 -1.046 RESID 218 (Q): HA 4.171 4.171 4.162 0.009 RESID 218 (Q): C 181.500 181.500 178.441 3.059 RESID 218 (Q): CA 59.200 59.200 58.643 0.557 RESID 218 (Q): CB 29.400 29.400 28.951 0.449 RESID 218 (Q): H 7.401 7.401 7.606 -0.205 RESID 219 (V): N 119.685 119.685 120.537 -0.852 RESID 219 (V): HA 3.746 3.746 3.749 -0.003 RESID 219 (V): C 179.400 179.400 178.038 1.362 RESID 219 (V): CA 66.800 66.800 66.740 0.060 RESID 219 (V): CB 31.900 31.900 31.441 0.459 RESID 219 (V): H 8.036 8.036 7.886 0.150 RESID 220 (Y): N 123.794 123.794 120.580 3.214 RESID 220 (Y): HA 3.725 3.725 4.229 -0.504 RESID 220 (Y): C 179.300 179.300 177.923 1.377 RESID 220 (Y): CA 62.200 62.200 62.150 0.050 RESID 220 (Y): CB 38.000 38.000 38.235 -0.235 RESID 220 (Y): H 8.802 8.802 8.467 0.335 RESID 221 (K): N 117.772 117.772 118.338 -0.566 RESID 221 (K): HA 3.864 3.864 3.951 -0.087 RESID 221 (K): C 181.700 181.700 178.776 2.924 RESID 221 (K): CA 59.800 59.800 59.741 0.059 RESID 221 (K): CB 32.200 32.200 32.414 -0.214 RESID 221 (K): H 7.452 7.452 7.538 -0.086 RESID 222 (I): N 119.985 119.985 120.000 -0.015 RESID 222 (I): HA 3.757 3.757 3.985 -0.228 RESID 222 (I): C 180.700 180.700 178.008 2.692 RESID 222 (I): CA 65.000 65.000 64.937 0.063 RESID 222 (I): CB 38.200 38.200 37.989 0.211 RESID 222 (I): H 7.673 7.673 7.834 -0.161 RESID 223 (H): N 121.506 121.506 119.144 2.362 RESID 223 (H): HA 4.343 4.343 4.145 0.198 RESID 223 (H): C 179.400 179.400 177.497 1.903 RESID 223 (H): CA 57.500 57.500 59.073 -1.573 RESID 223 (H): CB 32.800 32.800 30.210 2.590 RESID 223 (H): H 8.943 8.943 8.515 0.428 RESID 224 (Q): N 117.421 117.421 117.959 -0.538 RESID 224 (Q): HA 3.720 3.720 3.858 -0.138 RESID 224 (Q): C 180.200 180.200 178.112 2.088 RESID 224 (Q): CA 59.800 59.800 58.958 0.842 RESID 224 (Q): CB 29.500 29.500 28.509 0.991 RESID 224 (Q): H 8.526 8.526 7.738 0.788 RESID 225 (Q): N 117.385 117.385 118.460 -1.075 RESID 225 (Q): HA 4.017 4.017 4.126 -0.109 RESID 225 (Q): C 181.100 181.100 178.528 2.572 RESID 225 (Q): CA 59.200 59.200 58.871 0.329 RESID 225 (Q): CB 28.400 28.400 28.301 0.099 RESID 225 (Q): H 7.673 7.673 7.559 0.114 RESID 226 (L): N 120.608 120.608 119.858 0.750 RESID 226 (L): HA 4.126 4.126 4.107 0.019 RESID 226 (L): C 182.700 182.700 178.892 3.808 RESID 226 (L): CA 58.200 58.200 57.607 0.593 RESID 226 (L): CB 42.000 42.000 41.797 0.202 RESID 226 (L): H 8.227 8.227 7.435 0.792 RESID 227 (L): N 120.607 120.607 119.273 1.334 RESID 227 (L): HA 4.108 4.108 3.910 0.198 RESID 227 (L): C 181.900 181.900 179.208 2.692 RESID 227 (L): CA 57.700 57.700 57.726 -0.026 RESID 227 (L): CB 41.900 41.900 41.479 0.421 RESID 227 (L): H 8.273 8.273 7.412 0.861 RESID 228 (F): N 119.975 119.975 119.825 0.150 RESID 228 (F): HA 4.315 4.315 4.052 0.263 RESID 228 (F): C 180.100 180.100 177.052 3.048 RESID 228 (F): CA 60.200 60.200 61.447 -1.247 RESID 228 (F): CB 39.000 39.000 39.137 -0.137 RESID 228 (F): H 8.469 8.469 7.875 0.594 RESID 229 (K): N 119.148 119.148 118.684 0.464 RESID 229 (K): HA 4.012 4.012 3.711 0.301 RESID 229 (K): C 180.400 180.400 178.646 1.754 RESID 229 (K): CA 58.800 58.800 59.677 -0.877 RESID 229 (K): CB 32.300 32.300 32.121 0.179 RESID 229 (K): H 8.143 8.143 7.935 0.208 RESID 230 (A): N 121.483 121.483 120.364 1.119 RESID 230 (A): HA 4.224 4.224 4.116 0.108 RESID 230 (A): C 181.600 181.600 179.007 2.593 RESID 230 (A): CA 54.200 54.200 54.728 -0.528 RESID 230 (A): CB 18.500 18.500 18.523 -0.023 RESID 230 (A): H 7.886 7.886 7.679 0.207 RESID 231 (R): N 118.073 118.073 116.478 1.595 RESID 231 (R): HA 4.189 4.189 4.186 0.003 RESID 231 (R): C 179.900 179.900 177.266 2.634 RESID 231 (R): CA 57.600 57.600 56.730 0.870 RESID 231 (R): CB 30.100 30.100 30.138 -0.038 RESID 231 (R): H 7.849 7.849 7.490 0.359 RESID 232 (L): N 120.575 120.575 121.503 -0.928 RESID 232 (L): HA 4.181 4.181 4.130 0.051 RESID 232 (L): C 180.600 180.600 177.174 3.426 RESID 232 (L): CA 56.400 56.400 56.242 0.158 RESID 232 (L): CB 42.000 42.000 42.619 -0.619 RESID 232 (L): H 7.847 7.847 7.433 0.414 RESID 233 (Q): N 118.890 118.890 118.478 0.412 RESID 233 (Q): HA 4.220 4.220 4.208 0.012 RESID 233 (Q): C 179.100 179.100 176.494 2.606 RESID 233 (Q): CA 56.900 56.900 55.522 1.378 RESID 233 (Q): CB 29.000 29.000 27.975 1.025 RESID 233 (Q): H 8.008 8.008 8.075 -0.067 RESID 234 (Q): N 119.836 119.836 122.545 -2.709 RESID 234 (Q): HA 4.263 4.263 4.263 0.000 RESID 234 (Q): C 178.700 178.700 177.257 1.443 RESID 234 (Q): CA 56.700 56.700 56.766 -0.066 RESID 234 (Q): CB 29.100 29.100 28.927 0.173 RESID 234 (Q): H 8.078 8.078 8.426 -0.348 RESID 235 (Q): N 120.341 120.341 116.740 3.601 RESID 235 (Q): HA 4.288 4.288 4.401 -0.113 RESID 235 (Q): C 178.400 178.400 176.479 1.921 RESID 235 (Q): CA 56.400 56.400 55.791 0.609 RESID 235 (Q): CB 29.300 29.300 29.744 -0.444 RESID 235 (Q): H 8.226 8.226 7.774 0.452 RESID 236 (Q): N 120.708 120.708 118.678 2.030 RESID 236 (Q): HA 4.316 4.316 4.486 -0.170 RESID 236 (Q): C 177.800 177.800 174.150 3.650 RESID 236 (Q): CA 55.900 55.900 54.607 1.293 RESID 236 (Q): CB 29.500 29.500 29.638 -0.138 RESID 236 (Q): H 8.253 8.253 7.548 0.705 RESID 237 (A): N 125.698 125.698 126.787 -1.089 RESID 237 (A): HA 4.336 4.336 4.323 0.013 RESID 237 (A): C 179.000 179.000 177.463 1.537 RESID 237 (A): CA 52.800 52.800 52.114 0.686 RESID 237 (A): CB 19.300 19.300 19.118 0.182 RESID 237 (A): H 8.237 8.237 8.311 -0.074 N HA C CA CB H RESID 160 (R): 2.593 -0.178 2.990 0.739 -0.264 0.677 RESID 161 (Q): -1.026 0.002 3.182 0.017 -0.084 0.045 RESID 162 (L): -0.073 -0.016 4.254 0.643 0.586 0.181 RESID 163 (T): 0.195 -0.188 ----- 1.926 -1.725 0.561 RESID 164 (P): ----- 0.107 3.056 0.413 -0.179 ----- RESID 165 (Q): 0.140 -0.176 2.714 0.987 0.407 -0.144 RESID 166 (Q): -0.045 -0.094 2.130 -0.069 0.546 -0.027 RESID 167 (Q): 0.391 -0.143 1.692 -0.710 0.362 0.527 RESID 168 (Q): 1.620 -0.134 2.616 1.254 0.064 0.195 RESID 169 (L): -0.039 0.054 2.396 0.441 -0.361 -0.100 RESID 170 (V): 3.961 -0.242 2.981 1.641 0.790 0.491 RESID 171 (N): 0.963 -0.198 3.168 0.073 -1.228 0.380 RESID 172 (Q): 2.033 -0.099 4.771 0.939 -0.348 0.680 RESID 173 (M): 1.939 -0.256 3.664 1.182 -0.969 0.997 RESID 174 (K): -2.161 -0.056 0.934 -0.277 -0.374 0.209 RESID 175 (V): 15.249 0.435 2.929 -1.314 3.563 -1.222 RESID 176 (A): -4.059 -0.248 ----- 0.448 -2.528 -0.417 RESID 177 (P): ----- -0.580 3.860 1.173 -1.371 ----- RESID 178 (I): 7.803 -0.238 ----- 0.437 2.501 0.709 RESID 179 (P): ----- -0.131 3.338 0.965 0.082 ----- RESID 180 (K): 4.031 -0.092 1.372 0.289 0.654 0.261 RESID 181 (Q): -1.948 0.009 0.604 -0.084 -0.893 0.345 RESID 182 (L): -2.184 0.024 1.112 0.200 -1.250 -0.296 RESID 183 (L): -0.542 -0.230 2.147 0.002 0.709 -0.434 RESID 184 (Q): -4.658 -0.094 1.479 -0.088 0.704 -0.482 RESID 185 (R): -1.206 -0.194 1.738 -0.213 -0.733 -0.049 RESID 186 (I): -1.102 -0.104 ----- 0.403 -0.312 0.161 RESID 187 (P): ----- -0.445 2.266 2.228 -0.332 ----- RESID 188 (N): -5.052 -0.168 3.423 -0.151 -0.854 -0.077 RESID 189 (I): 2.125 -0.251 ----- -0.016 -1.928 0.175 RESID 190 (P): ----- -0.249 ----- 0.315 -0.197 ----- RESID 191 (P): ----- 0.003 1.389 -0.244 -0.221 ----- RESID 192 (N): 0.322 -0.001 2.269 -0.367 -1.016 -0.511 RESID 193 (I): 6.490 -0.230 3.584 0.080 -2.956 -0.211 RESID 194 (N): 4.944 -0.024 0.983 0.133 -0.399 0.372 RESID 195 (T): -10.264 0.640 2.525 -5.139 4.491 -0.373 RESID 196 (W): -3.997 0.302 3.635 -1.357 0.124 1.371 RESID 197 (Q): 3.859 0.231 2.014 0.417 1.126 -0.151 RESID 198 (Q): 0.009 0.037 3.087 0.379 1.877 -0.199 RESID 199 (V): 0.990 -0.336 1.611 1.147 0.600 -0.221 RESID 200 (T): -2.209 -0.227 2.860 0.853 0.002 0.416 RESID 201 (A): -0.036 -0.186 3.156 0.626 -0.483 -0.048 RESID 202 (L): 2.434 -0.337 3.508 0.514 0.841 0.269 RESID 203 (A): 0.736 0.099 4.091 0.563 -0.052 0.750 RESID 204 (Q): 1.906 0.002 2.549 0.905 -0.102 0.632 RESID 205 (Q): -1.476 0.034 1.546 0.115 1.231 0.161 RESID 206 (K): -1.658 0.110 2.514 0.172 -1.009 0.023 RESID 207 (L): -0.616 0.059 3.326 1.113 -0.123 0.485 RESID 208 (L): -3.943 0.297 2.411 -0.319 0.742 -0.626 RESID 209 (T): -2.832 -0.190 ----- 1.616 -0.366 -0.119 RESID 210 (P): ----- 0.044 3.280 0.577 -0.121 ----- RESID 211 (Q): -0.862 -0.010 3.328 0.917 -0.315 0.493 RESID 212 (D): 2.964 -0.056 2.840 0.756 1.091 0.425 RESID 213 (M): -0.788 0.245 2.770 -2.713 -1.137 0.626 RESID 214 (E): 2.023 -0.039 3.431 -0.060 0.097 0.157 RESID 215 (A): 0.560 0.009 3.488 0.776 0.113 0.360 RESID 216 (A): -0.897 -0.049 1.499 0.368 -0.393 0.359 RESID 217 (K): -0.268 -0.257 2.400 0.932 0.718 0.317 RESID 218 (Q): -1.046 0.009 3.059 0.557 0.449 -0.205 RESID 219 (V): -0.852 -0.003 1.362 0.060 0.459 0.150 RESID 220 (Y): 3.214 -0.504 1.377 0.050 -0.235 0.335 RESID 221 (K): -0.566 -0.087 2.924 0.059 -0.214 -0.086 RESID 222 (I): -0.015 -0.228 2.692 0.063 0.211 -0.161 RESID 223 (H): 2.362 0.198 1.903 -1.573 2.590 0.428 RESID 224 (Q): -0.538 -0.138 2.088 0.842 0.991 0.788 RESID 225 (Q): -1.075 -0.109 2.572 0.329 0.099 0.114 RESID 226 (L): 0.750 0.019 3.808 0.593 0.202 0.792 RESID 227 (L): 1.334 0.198 2.692 -0.026 0.421 0.861 RESID 228 (F): 0.150 0.263 3.048 -1.247 -0.137 0.594 RESID 229 (K): 0.464 0.301 1.754 -0.877 0.179 0.208 RESID 230 (A): 1.119 0.108 2.593 -0.528 -0.023 0.207 RESID 231 (R): 1.595 0.003 2.634 0.870 -0.038 0.359 RESID 232 (L): -0.928 0.051 3.426 0.158 -0.619 0.414 RESID 233 (Q): 0.412 0.012 2.606 1.378 1.025 -0.067 RESID 234 (Q): -2.709 0.000 1.443 -0.066 0.173 -0.348 RESID 235 (Q): 3.601 -0.113 1.921 0.609 -0.444 0.452 RESID 236 (Q): 2.030 -0.170 3.650 1.293 -0.138 0.705 RESID 237 (A): -1.089 0.013 1.537 0.686 0.182 -0.074 DATA CS_STAT_INFO N RMS: 3.239 ppm Count: 71 Average Difference: -0.346 +/- 3.243 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 79 Average Difference: 0.054 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 2.729 ppm Count: 72 Average Difference: -2.587 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 79 Average Difference: -0.239 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 79 Average Difference: -0.057 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 71 Average Difference: -0.191 +/- 0.431 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.651 -0.298 RESID 159 (R): C 178.200 178.200 175.300 2.900 RESID 159 (R): CA 56.300 56.300 57.230 -0.930 RESID 159 (R): CB 30.900 30.900 31.137 -0.237 RESID 160 (R): N 123.623 123.623 121.082 2.541 RESID 160 (R): HA 4.306 4.306 4.399 -0.093 RESID 160 (R): C 178.000 178.000 174.225 3.775 RESID 160 (R): CA 56.100 56.100 55.650 0.450 RESID 160 (R): CB 31.000 31.000 31.456 -0.456 RESID 160 (R): H 8.558 8.558 8.152 0.406 RESID 161 (Q): N 122.962 122.962 125.181 -2.219 RESID 161 (Q): HA 4.355 4.355 4.358 -0.003 RESID 161 (Q): C 177.900 177.900 174.434 3.466 RESID 161 (Q): CA 55.500 55.500 55.873 -0.373 RESID 161 (Q): CB 29.600 29.600 29.852 -0.252 RESID 161 (Q): H 8.515 8.515 8.603 -0.088 RESID 162 (L): N 124.755 124.755 124.179 0.576 RESID 162 (L): HA 4.577 4.577 4.631 -0.054 RESID 162 (L): C 180.500 180.500 176.389 4.111 RESID 162 (L): CA 54.700 54.700 54.432 0.268 RESID 162 (L): CB 42.900 42.900 42.423 0.477 RESID 162 (L): H 8.480 8.480 8.530 -0.050 RESID 163 (T): N 114.727 114.727 114.360 0.367 RESID 163 (T): HA 4.596 4.596 4.574 0.022 RESID 163 (T): CA 60.200 60.200 59.337 0.863 RESID 163 (T): CB 68.200 68.200 69.635 -1.435 RESID 163 (T): H 8.623 8.623 8.094 0.529 RESID 164 (P): HA 4.263 4.263 4.170 0.093 RESID 164 (P): C 181.600 181.600 178.867 2.733 RESID 164 (P): CA 65.900 65.900 65.549 0.351 RESID 164 (P): CB 31.600 31.600 31.883 -0.282 RESID 165 (Q): N 116.429 116.429 116.386 0.043 RESID 165 (Q): HA 4.063 4.063 4.108 -0.045 RESID 165 (Q): C 181.300 181.300 177.681 3.619 RESID 165 (Q): CA 59.500 59.500 58.679 0.821 RESID 165 (Q): CB 28.300 28.300 28.330 -0.030 RESID 165 (Q): H 8.439 8.439 8.527 -0.088 RESID 166 (Q): N 120.164 120.164 117.987 2.177 RESID 166 (Q): HA 3.948 3.948 4.161 -0.213 RESID 166 (Q): C 180.600 180.600 178.751 1.849 RESID 166 (Q): CA 58.700 58.700 58.258 0.443 RESID 166 (Q): CB 29.300 29.300 29.039 0.261 RESID 166 (Q): H 7.760 7.760 7.656 0.104 RESID 167 (Q): N 119.164 119.164 120.514 -1.350 RESID 167 (Q): HA 3.860 3.860 3.983 -0.123 RESID 167 (Q): C 180.300 180.300 178.254 2.046 RESID 167 (Q): CA 58.600 58.600 59.059 -0.459 RESID 167 (Q): CB 29.000 29.000 28.648 0.352 RESID 167 (Q): H 8.787 8.787 8.624 0.163 RESID 168 (Q): N 118.139 118.139 118.064 0.075 RESID 168 (Q): HA 4.111 4.111 4.119 -0.008 RESID 168 (Q): C 180.600 180.600 178.613 1.987 RESID 168 (Q): CA 58.900 58.900 57.906 0.994 RESID 168 (Q): CB 28.500 28.500 28.371 0.129 RESID 168 (Q): H 7.987 7.987 7.740 0.247 RESID 169 (L): N 120.649 120.649 118.953 1.696 RESID 169 (L): HA 4.138 4.138 4.113 0.025 RESID 169 (L): C 181.300 181.300 178.414 2.886 RESID 169 (L): CA 58.100 58.100 57.422 0.678 RESID 169 (L): CB 41.600 41.600 41.900 -0.300 RESID 169 (L): H 7.457 7.457 7.745 -0.288 RESID 170 (V): N 119.772 119.772 116.492 3.280 RESID 170 (V): HA 3.570 3.570 3.888 -0.318 RESID 170 (V): C 180.700 180.700 178.418 2.282 RESID 170 (V): CA 66.700 66.700 63.995 2.705 RESID 170 (V): CB 31.700 31.700 31.154 0.546 RESID 170 (V): H 8.101 8.101 7.547 0.554 RESID 171 (N): N 118.278 118.278 119.001 -0.723 RESID 171 (N): HA 4.454 4.454 4.580 -0.126 RESID 171 (N): C 180.800 180.800 177.874 2.926 RESID 171 (N): CA 56.000 56.000 55.680 0.320 RESID 171 (N): CB 37.600 37.600 38.094 -0.494 RESID 171 (N): H 8.253 8.253 7.985 0.268 RESID 172 (Q): N 120.079 120.079 117.893 2.186 RESID 172 (Q): HA 4.152 4.152 4.300 -0.148 RESID 172 (Q): C 181.100 181.100 176.543 4.557 RESID 172 (Q): CA 58.600 58.600 57.478 1.122 RESID 172 (Q): CB 28.800 28.800 28.943 -0.143 RESID 172 (Q): H 8.112 8.112 7.637 0.475 RESID 173 (M): N 118.323 118.323 117.668 0.655 RESID 173 (M): HA 4.266 4.266 4.603 -0.337 RESID 173 (M): C 180.300 180.300 176.098 4.202 RESID 173 (M): CA 57.300 57.300 55.184 2.116 RESID 173 (M): CB 31.400 31.400 32.825 -1.425 RESID 173 (M): H 8.371 8.371 7.487 0.884 RESID 174 (K): N 117.179 117.179 120.032 -2.853 RESID 174 (K): HA 4.450 4.450 4.382 0.068 RESID 174 (K): C 178.400 178.400 177.145 1.255 RESID 174 (K): CA 55.800 55.800 56.805 -1.005 RESID 174 (K): CB 33.600 33.600 33.379 0.221 RESID 174 (K): H 7.798 7.798 7.860 -0.062 RESID 175 (V): N 135.773 135.773 120.233 15.540 RESID 175 (V): HA 4.674 4.674 4.313 0.361 RESID 175 (V): C 177.700 177.700 175.077 2.623 RESID 175 (V): CA 60.100 60.100 61.338 -1.238 RESID 175 (V): CB 33.200 33.200 29.832 3.368 RESID 175 (V): H 6.894 6.894 8.363 -1.469 RESID 176 (A): N 127.267 127.267 131.777 -4.510 RESID 176 (A): HA 4.653 4.653 4.956 -0.303 RESID 176 (A): CA 50.200 50.200 49.992 0.208 RESID 176 (A): CB 18.800 18.800 21.151 -2.351 RESID 176 (A): H 7.508 7.508 7.964 -0.456 RESID 177 (P): HA 4.439 4.439 5.139 -0.700 RESID 177 (P): C 179.700 179.700 175.633 4.067 RESID 177 (P): CA 62.900 62.900 61.819 1.081 RESID 177 (P): CB 31.400 31.400 32.981 -1.581 RESID 178 (I): N 128.957 128.957 120.999 7.958 RESID 178 (I): HA 3.571 3.571 3.893 -0.322 RESID 178 (I): CA 59.700 59.700 58.295 1.405 RESID 178 (I): CB 39.300 39.300 37.585 1.715 RESID 178 (I): H 8.659 8.659 7.944 0.715 RESID 179 (P): HA 4.298 4.298 4.318 -0.020 RESID 179 (P): C 180.600 180.600 177.350 3.250 RESID 179 (P): CA 62.900 62.900 62.489 0.411 RESID 179 (P): CB 32.600 32.600 32.405 0.195 RESID 180 (K): N 126.052 126.052 123.399 2.653 RESID 180 (K): HA 3.848 3.848 3.933 -0.085 RESID 180 (K): C 180.300 180.300 179.012 1.288 RESID 180 (K): CA 60.200 60.200 59.502 0.698 RESID 180 (K): CB 32.400 32.400 31.869 0.531 RESID 180 (K): H 8.871 8.871 8.586 0.285 RESID 181 (Q): N 115.658 115.658 117.978 -2.320 RESID 181 (Q): HA 4.102 4.102 4.097 0.005 RESID 181 (Q): C 179.000 179.000 178.258 0.742 RESID 181 (Q): CA 58.600 58.600 58.754 -0.154 RESID 181 (Q): CB 27.400 27.400 28.350 -0.950 RESID 181 (Q): H 9.038 9.038 8.591 0.447 RESID 182 (L): N 117.088 117.088 119.876 -2.788 RESID 182 (L): HA 4.231 4.231 4.179 0.052 RESID 182 (L): C 180.300 180.300 179.182 1.118 RESID 182 (L): CA 56.600 56.600 56.713 -0.113 RESID 182 (L): CB 40.900 40.900 42.184 -1.284 RESID 182 (L): H 7.309 7.309 7.688 -0.379 RESID 183 (L): N 120.917 120.917 120.607 0.310 RESID 183 (L): HA 3.699 3.699 3.915 -0.216 RESID 183 (L): C 181.300 181.300 179.286 2.014 RESID 183 (L): CA 57.900 57.900 57.562 0.339 RESID 183 (L): CB 42.400 42.400 41.429 0.971 RESID 183 (L): H 7.842 7.842 8.241 -0.399 RESID 184 (Q): N 112.112 112.112 116.786 -4.674 RESID 184 (Q): HA 4.082 4.082 4.194 -0.112 RESID 184 (Q): C 178.800 178.800 177.339 1.461 RESID 184 (Q): CA 57.300 57.300 57.056 0.244 RESID 184 (Q): CB 28.500 28.500 27.571 0.929 RESID 184 (Q): H 7.505 7.505 7.866 -0.361 RESID 185 (R): N 116.659 116.659 118.596 -1.937 RESID 185 (R): HA 4.187 4.187 4.321 -0.134 RESID 185 (R): C 177.900 177.900 176.388 1.512 RESID 185 (R): CA 56.600 56.600 57.236 -0.636 RESID 185 (R): CB 30.700 30.700 31.299 -0.599 RESID 185 (R): H 7.488 7.488 7.527 -0.039 RESID 186 (I): N 121.078 121.078 121.925 -0.847 RESID 186 (I): HA 4.352 4.352 4.321 0.031 RESID 186 (I): CA 59.300 59.300 59.023 0.277 RESID 186 (I): CB 37.800 37.800 38.242 -0.442 RESID 186 (I): H 7.630 7.630 7.274 0.356 RESID 187 (P): HA 4.256 4.256 4.758 -0.502 RESID 187 (P): C 178.500 178.500 177.050 1.450 RESID 187 (P): CA 64.100 64.100 62.165 1.935 RESID 187 (P): CB 32.400 32.400 32.621 -0.221 RESID 188 (N): N 110.335 110.335 114.290 -3.955 RESID 188 (N): HA 4.398 4.398 4.458 -0.060 RESID 188 (N): C 177.500 177.500 174.282 3.218 RESID 188 (N): CA 54.400 54.400 55.286 -0.886 RESID 188 (N): CB 37.700 37.700 37.713 -0.013 RESID 188 (N): H 8.464 8.464 8.858 -0.394 RESID 189 (I): N 117.608 117.608 116.127 1.481 RESID 189 (I): HA 4.416 4.416 4.575 -0.159 RESID 189 (I): CA 58.100 58.100 58.511 -0.411 RESID 189 (I): CB 38.600 38.600 40.473 -1.873 RESID 189 (I): H 7.325 7.325 7.572 -0.247 RESID 190 (P): HA 4.749 4.749 4.979 -0.230 RESID 190 (P): CA 61.700 61.700 61.100 0.600 RESID 190 (P): CB 31.000 31.000 31.415 -0.415 RESID 191 (P): HA 4.391 4.391 4.178 0.213 RESID 191 (P): C 178.600 178.600 177.167 1.433 RESID 191 (P): CA 63.700 63.700 64.001 -0.301 RESID 191 (P): CB 32.000 32.000 32.046 -0.046 RESID 192 (N): N 112.827 112.827 115.204 -2.377 RESID 192 (N): HA 4.456 4.456 4.544 -0.088 RESID 192 (N): C 176.500 176.500 174.014 2.486 RESID 192 (N): CA 53.700 53.700 53.716 -0.016 RESID 192 (N): CB 37.300 37.300 38.331 -1.031 RESID 192 (N): H 8.256 8.256 8.649 -0.393 RESID 193 (I): N 119.133 119.133 111.221 7.912 RESID 193 (I): HA 4.144 4.144 4.385 -0.241 RESID 193 (I): C 177.200 177.200 173.763 3.437 RESID 193 (I): CA 59.100 59.100 59.359 -0.259 RESID 193 (I): CB 37.000 37.000 39.979 -2.979 RESID 193 (I): H 7.166 7.166 7.376 -0.210 RESID 194 (N): N 121.068 121.068 115.846 5.222 RESID 194 (N): HA 4.667 4.667 4.704 -0.037 RESID 194 (N): C 175.600 175.600 174.566 1.034 RESID 194 (N): CA 53.400 53.400 53.565 -0.165 RESID 194 (N): CB 40.400 40.400 40.913 -0.513 RESID 194 (N): H 8.764 8.764 8.475 0.289 RESID 195 (T): N 106.795 106.795 114.418 -7.623 RESID 195 (T): HA 4.924 4.924 4.512 0.412 RESID 195 (T): C 178.000 178.000 175.544 2.456 RESID 195 (T): CA 58.800 58.800 62.456 -3.656 RESID 195 (T): CB 73.500 73.500 68.960 4.540 RESID 195 (T): H 7.527 7.527 7.845 -0.318 RESID 196 (W): N 123.744 123.744 127.066 -3.322 RESID 196 (W): HA 4.533 4.533 4.184 0.349 RESID 196 (W): C 182.300 182.300 178.374 3.926 RESID 196 (W): CA 60.100 60.100 61.876 -1.776 RESID 196 (W): CB 29.400 29.400 29.366 0.034 RESID 196 (W): H 10.363 10.363 8.696 1.667 RESID 197 (Q): N 120.207 120.207 116.928 3.279 RESID 197 (Q): HA 4.268 4.268 4.008 0.260 RESID 197 (Q): C 180.900 180.900 177.519 3.381 RESID 197 (Q): CA 59.500 59.500 58.855 0.645 RESID 197 (Q): CB 28.500 28.500 28.323 0.177 RESID 197 (Q): H 8.550 8.550 8.793 -0.243 RESID 198 (Q): N 118.163 118.163 116.019 2.144 RESID 198 (Q): HA 4.191 4.191 4.252 -0.061 RESID 198 (Q): C 181.500 181.500 178.001 3.499 RESID 198 (Q): CA 58.500 58.500 57.622 0.878 RESID 198 (Q): CB 30.400 30.400 29.386 1.014 RESID 198 (Q): H 7.594 7.594 7.731 -0.137 RESID 199 (V): N 121.112 121.112 120.176 0.936 RESID 199 (V): HA 3.479 3.479 3.754 -0.275 RESID 199 (V): C 180.000 180.000 177.896 2.104 RESID 199 (V): CA 67.500 67.500 65.979 1.521 RESID 199 (V): CB 32.000 32.000 31.542 0.458 RESID 199 (V): H 8.116 8.116 7.759 0.357 RESID 200 (T): N 113.870 113.870 115.085 -1.215 RESID 200 (T): HA 3.904 3.904 4.157 -0.253 RESID 200 (T): C 178.900 178.900 175.678 3.222 RESID 200 (T): CA 67.000 67.000 65.549 1.451 RESID 200 (T): CB 68.500 68.500 68.313 0.187 RESID 200 (T): H 8.726 8.726 7.972 0.754 RESID 201 (A): N 124.369 124.369 124.192 0.177 RESID 201 (A): HA 4.280 4.280 4.410 -0.130 RESID 201 (A): C 182.700 182.700 179.397 3.303 RESID 201 (A): CA 55.500 55.500 54.869 0.631 RESID 201 (A): CB 17.900 17.900 18.363 -0.463 RESID 201 (A): H 7.539 7.539 7.459 0.080 RESID 202 (L): N 117.896 117.896 115.360 2.536 RESID 202 (L): HA 4.068 4.068 4.591 -0.523 RESID 202 (L): C 182.200 182.200 178.415 3.785 RESID 202 (L): CA 58.100 58.100 57.183 0.917 RESID 202 (L): CB 41.800 41.800 40.956 0.844 RESID 202 (L): H 7.716 7.716 7.528 0.188 RESID 203 (A): N 121.746 121.746 122.209 -0.463 RESID 203 (A): HA 4.184 4.184 4.113 0.071 RESID 203 (A): C 184.300 184.300 180.320 3.980 RESID 203 (A): CA 55.400 55.400 54.846 0.554 RESID 203 (A): CB 18.100 18.100 18.191 -0.091 RESID 203 (A): H 8.117 8.117 7.497 0.620 RESID 204 (Q): N 120.247 120.247 118.821 1.426 RESID 204 (Q): HA 4.088 4.088 4.071 0.017 RESID 204 (Q): C 180.100 180.100 178.108 1.992 RESID 204 (Q): CA 58.900 58.900 58.380 0.520 RESID 204 (Q): CB 28.500 28.500 28.733 -0.233 RESID 204 (Q): H 8.515 8.515 8.154 0.361 RESID 205 (Q): N 116.167 116.167 116.206 -0.039 RESID 205 (Q): HA 4.290 4.290 4.290 -0.000 RESID 205 (Q): C 176.700 176.700 174.904 1.796 RESID 205 (Q): CA 55.900 55.900 55.824 0.076 RESID 205 (Q): CB 30.000 30.000 29.185 0.815 RESID 205 (Q): H 7.534 7.534 7.497 0.037 RESID 206 (K): N 113.354 113.354 116.085 -2.731 RESID 206 (K): HA 4.118 4.118 4.069 0.049 RESID 206 (K): C 178.700 178.700 176.051 2.649 RESID 206 (K): CA 57.500 57.500 57.087 0.412 RESID 206 (K): CB 28.300 28.300 29.216 -0.916 RESID 206 (K): H 7.957 7.957 7.900 0.057 RESID 207 (L): N 116.944 116.944 118.061 -1.117 RESID 207 (L): HA 4.423 4.423 4.378 0.045 RESID 207 (L): C 180.000 180.000 175.449 4.551 RESID 207 (L): CA 55.300 55.300 54.211 1.089 RESID 207 (L): CB 42.500 42.500 42.373 0.127 RESID 207 (L): H 8.016 8.016 7.636 0.380 RESID 208 (L): N 117.793 117.793 120.321 -2.528 RESID 208 (L): HA 4.922 4.922 4.819 0.103 RESID 208 (L): C 179.000 179.000 176.076 2.924 RESID 208 (L): CA 53.400 53.400 53.602 -0.202 RESID 208 (L): CB 44.500 44.500 45.908 -1.408 RESID 208 (L): H 7.109 7.109 7.521 -0.412 RESID 209 (T): N 115.695 115.695 115.848 -0.153 RESID 209 (T): HA 4.623 4.623 4.979 -0.356 RESID 209 (T): CA 60.700 60.700 59.080 1.620 RESID 209 (T): CB 69.000 69.000 69.893 -0.893 RESID 209 (T): H 9.460 9.460 9.707 -0.247 RESID 210 (P): HA 4.275 4.275 4.240 0.035 RESID 210 (P): C 181.700 181.700 178.138 3.562 RESID 210 (P): CA 66.000 66.000 65.418 0.582 RESID 210 (P): CB 31.600 31.600 31.667 -0.067 RESID 211 (Q): N 116.837 116.837 117.054 -0.217 RESID 211 (Q): HA 4.119 4.119 4.050 0.069 RESID 211 (Q): C 181.500 181.500 178.071 3.429 RESID 211 (Q): CA 59.800 59.800 59.101 0.699 RESID 211 (Q): CB 28.100 28.100 28.193 -0.093 RESID 211 (Q): H 8.229 8.229 8.188 0.041 RESID 212 (D): N 123.621 123.621 119.338 4.283 RESID 212 (D): HA 4.353 4.353 4.488 -0.135 RESID 212 (D): C 181.100 181.100 178.381 2.719 RESID 212 (D): CA 57.900 57.900 56.372 1.528 RESID 212 (D): CB 41.700 41.700 40.493 1.207 RESID 212 (D): H 7.957 7.957 7.663 0.294 RESID 213 (M): N 117.263 117.263 119.406 -2.143 RESID 213 (M): HA 4.380 4.380 4.124 0.256 RESID 213 (M): C 181.000 181.000 178.476 2.524 RESID 213 (M): CA 57.100 57.100 59.597 -2.497 RESID 213 (M): CB 31.200 31.200 32.667 -1.467 RESID 213 (M): H 8.314 8.314 8.289 0.025 RESID 214 (E): N 120.570 120.570 118.830 1.740 RESID 214 (E): HA 4.085 4.085 4.098 -0.013 RESID 214 (E): C 181.700 181.700 178.848 2.852 RESID 214 (E): CA 59.500 59.500 59.280 0.220 RESID 214 (E): CB 29.300 29.300 29.373 -0.073 RESID 214 (E): H 8.039 8.039 7.939 0.100 RESID 215 (A): N 121.915 121.915 120.900 1.015 RESID 215 (A): HA 4.361 4.361 4.291 0.070 RESID 215 (A): C 182.800 182.800 179.462 3.338 RESID 215 (A): CA 55.100 55.100 54.479 0.621 RESID 215 (A): CB 18.500 18.500 18.412 0.088 RESID 215 (A): H 7.571 7.571 7.416 0.155 RESID 216 (A): N 120.749 120.749 122.007 -1.258 RESID 216 (A): HA 4.137 4.137 4.082 0.055 RESID 216 (A): C 180.800 180.800 178.875 1.925 RESID 216 (A): CA 55.700 55.700 55.084 0.616 RESID 216 (A): CB 18.100 18.100 18.723 -0.623 RESID 216 (A): H 8.728 8.728 8.134 0.594 RESID 217 (K): N 117.415 117.415 117.248 0.167 RESID 217 (K): HA 3.700 3.700 4.055 -0.355 RESID 217 (K): C 181.300 181.300 178.440 2.860 RESID 217 (K): CA 60.200 60.200 59.188 1.012 RESID 217 (K): CB 32.600 32.600 32.148 0.452 RESID 217 (K): H 8.292 8.292 8.091 0.201 RESID 218 (Q): N 118.499 118.499 118.711 -0.212 RESID 218 (Q): HA 4.171 4.171 4.164 0.007 RESID 218 (Q): C 181.500 181.500 178.359 3.141 RESID 218 (Q): CA 59.200 59.200 58.652 0.548 RESID 218 (Q): CB 29.400 29.400 28.611 0.789 RESID 218 (Q): H 7.401 7.401 7.437 -0.036 RESID 219 (V): N 119.685 119.685 120.875 -1.190 RESID 219 (V): HA 3.746 3.746 3.599 0.147 RESID 219 (V): C 179.400 179.400 177.773 1.627 RESID 219 (V): CA 66.800 66.800 66.780 0.020 RESID 219 (V): CB 31.900 31.900 31.735 0.165 RESID 219 (V): H 8.036 8.036 7.532 0.504 RESID 220 (Y): N 123.794 123.794 119.377 4.417 RESID 220 (Y): HA 3.725 3.725 4.459 -0.734 RESID 220 (Y): C 179.300 179.300 177.683 1.617 RESID 220 (Y): CA 62.200 62.200 61.473 0.727 RESID 220 (Y): CB 38.000 38.000 38.325 -0.325 RESID 220 (Y): H 8.802 8.802 7.993 0.809 RESID 221 (K): N 117.772 117.772 118.346 -0.574 RESID 221 (K): HA 3.864 3.864 3.944 -0.080 RESID 221 (K): C 181.700 181.700 178.879 2.821 RESID 221 (K): CA 59.800 59.800 59.514 0.286 RESID 221 (K): CB 32.200 32.200 32.585 -0.385 RESID 221 (K): H 7.452 7.452 7.584 -0.132 RESID 222 (I): N 119.985 119.985 119.058 0.927 RESID 222 (I): HA 3.757 3.757 3.729 0.028 RESID 222 (I): C 180.700 180.700 177.558 3.142 RESID 222 (I): CA 65.000 65.000 64.738 0.262 RESID 222 (I): CB 38.200 38.200 37.773 0.427 RESID 222 (I): H 7.673 7.673 7.718 -0.045 RESID 223 (H): N 121.506 121.506 119.688 1.818 RESID 223 (H): HA 4.343 4.343 4.146 0.197 RESID 223 (H): C 179.400 179.400 177.455 1.945 RESID 223 (H): CA 57.500 57.500 59.209 -1.709 RESID 223 (H): CB 32.800 32.800 30.312 2.488 RESID 223 (H): H 8.943 8.943 8.472 0.471 RESID 224 (Q): N 117.421 117.421 118.000 -0.579 RESID 224 (Q): HA 3.720 3.720 3.911 -0.191 RESID 224 (Q): C 180.200 180.200 178.173 2.027 RESID 224 (Q): CA 59.800 59.800 59.167 0.632 RESID 224 (Q): CB 29.500 29.500 28.415 1.085 RESID 224 (Q): H 8.526 8.526 7.773 0.753 RESID 225 (Q): N 117.385 117.385 118.444 -1.059 RESID 225 (Q): HA 4.017 4.017 4.071 -0.054 RESID 225 (Q): C 181.100 181.100 178.519 2.581 RESID 225 (Q): CA 59.200 59.200 58.943 0.257 RESID 225 (Q): CB 28.400 28.400 28.038 0.362 RESID 225 (Q): H 7.673 7.673 7.468 0.205 RESID 226 (L): N 120.608 120.608 120.809 -0.201 RESID 226 (L): HA 4.126 4.126 4.143 -0.017 RESID 226 (L): C 182.700 182.700 178.120 4.580 RESID 226 (L): CA 58.200 58.200 57.763 0.437 RESID 226 (L): CB 42.000 42.000 41.679 0.321 RESID 226 (L): H 8.227 8.227 7.598 0.629 RESID 227 (L): N 120.607 120.607 118.927 1.680 RESID 227 (L): HA 4.108 4.108 3.846 0.262 RESID 227 (L): C 181.900 181.900 179.188 2.712 RESID 227 (L): CA 57.700 57.700 57.894 -0.194 RESID 227 (L): CB 41.900 41.900 41.418 0.482 RESID 227 (L): H 8.273 8.273 7.377 0.896 RESID 228 (F): N 119.975 119.975 119.916 0.059 RESID 228 (F): HA 4.315 4.315 4.040 0.275 RESID 228 (F): C 180.100 180.100 177.148 2.952 RESID 228 (F): CA 60.200 60.200 61.575 -1.375 RESID 228 (F): CB 39.000 39.000 39.186 -0.186 RESID 228 (F): H 8.469 8.469 7.981 0.488 RESID 229 (K): N 119.148 119.148 118.695 0.453 RESID 229 (K): HA 4.012 4.012 3.788 0.224 RESID 229 (K): C 180.400 180.400 178.743 1.657 RESID 229 (K): CA 58.800 58.800 59.602 -0.802 RESID 229 (K): CB 32.300 32.300 32.132 0.168 RESID 229 (K): H 8.143 8.143 8.102 0.041 RESID 230 (A): N 121.483 121.483 121.476 0.007 RESID 230 (A): HA 4.224 4.224 4.012 0.212 RESID 230 (A): C 181.600 181.600 178.750 2.850 RESID 230 (A): CA 54.200 54.200 54.902 -0.702 RESID 230 (A): CB 18.500 18.500 18.508 -0.008 RESID 230 (A): H 7.886 7.886 7.607 0.279 RESID 231 (R): N 118.073 118.073 116.553 1.520 RESID 231 (R): HA 4.189 4.189 4.143 0.046 RESID 231 (R): C 179.900 179.900 177.700 2.200 RESID 231 (R): CA 57.600 57.600 57.388 0.212 RESID 231 (R): CB 30.100 30.100 30.572 -0.472 RESID 231 (R): H 7.849 7.849 7.353 0.496 RESID 232 (L): N 120.575 120.575 121.193 -0.618 RESID 232 (L): HA 4.181 4.181 4.106 0.075 RESID 232 (L): C 180.600 180.600 176.818 3.782 RESID 232 (L): CA 56.400 56.400 56.266 0.134 RESID 232 (L): CB 42.000 42.000 42.716 -0.716 RESID 232 (L): H 7.847 7.847 7.376 0.471 RESID 233 (Q): N 118.890 118.890 118.854 0.036 RESID 233 (Q): HA 4.220 4.220 4.157 0.063 RESID 233 (Q): C 179.100 179.100 175.885 3.215 RESID 233 (Q): CA 56.900 56.900 56.286 0.614 RESID 233 (Q): CB 29.000 29.000 28.529 0.471 RESID 233 (Q): H 8.008 8.008 8.084 -0.076 RESID 234 (Q): N 119.836 119.836 122.334 -2.498 RESID 234 (Q): HA 4.263 4.263 4.370 -0.107 RESID 234 (Q): C 178.700 178.700 177.192 1.508 RESID 234 (Q): CA 56.700 56.700 56.298 0.402 RESID 234 (Q): CB 29.100 29.100 29.291 -0.191 RESID 234 (Q): H 8.078 8.078 8.688 -0.610 RESID 235 (Q): N 120.341 120.341 118.700 1.641 RESID 235 (Q): HA 4.288 4.288 4.383 -0.095 RESID 235 (Q): C 178.400 178.400 176.994 1.406 RESID 235 (Q): CA 56.400 56.400 56.694 -0.294 RESID 235 (Q): CB 29.300 29.300 29.885 -0.585 RESID 235 (Q): H 8.226 8.226 7.877 0.349 RESID 236 (Q): N 120.708 120.708 118.657 2.051 RESID 236 (Q): HA 4.316 4.316 4.514 -0.198 RESID 236 (Q): C 177.800 177.800 174.255 3.545 RESID 236 (Q): CA 55.900 55.900 54.811 1.089 RESID 236 (Q): CB 29.500 29.500 29.523 -0.022 RESID 236 (Q): H 8.253 8.253 7.978 0.275 RESID 237 (A): N 125.698 125.698 126.491 -0.793 RESID 237 (A): HA 4.336 4.336 4.361 -0.025 RESID 237 (A): C 179.000 179.000 177.474 1.526 RESID 237 (A): CA 52.800 52.800 51.896 0.904 RESID 237 (A): CB 19.300 19.300 19.864 -0.565 RESID 237 (A): H 8.237 8.237 8.229 0.008 N HA C CA CB H RESID 160 (R): 2.541 -0.093 3.775 0.450 -0.456 0.406 RESID 161 (Q): -2.219 -0.003 3.466 -0.373 -0.252 -0.088 RESID 162 (L): 0.576 -0.054 4.111 0.268 0.477 -0.050 RESID 163 (T): 0.367 0.022 ----- 0.863 -1.435 0.529 RESID 164 (P): ----- 0.093 2.733 0.351 -0.282 ----- RESID 165 (Q): 0.043 -0.045 3.619 0.821 -0.030 -0.088 RESID 166 (Q): 2.177 -0.213 1.849 0.443 0.261 0.104 RESID 167 (Q): -1.350 -0.123 2.046 -0.459 0.352 0.163 RESID 168 (Q): 0.075 -0.008 1.987 0.994 0.129 0.247 RESID 169 (L): 1.696 0.025 2.886 0.678 -0.300 -0.288 RESID 170 (V): 3.280 -0.318 2.282 2.705 0.546 0.554 RESID 171 (N): -0.723 -0.126 2.926 0.320 -0.494 0.268 RESID 172 (Q): 2.186 -0.148 4.557 1.122 -0.143 0.475 RESID 173 (M): 0.655 -0.337 4.202 2.116 -1.425 0.884 RESID 174 (K): -2.853 0.068 1.255 -1.005 0.221 -0.062 RESID 175 (V): 15.540 0.361 2.623 -1.238 3.368 -1.469 RESID 176 (A): -4.510 -0.303 ----- 0.208 -2.351 -0.456 RESID 177 (P): ----- -0.700 4.067 1.081 -1.581 ----- RESID 178 (I): 7.958 -0.322 ----- 1.405 1.715 0.715 RESID 179 (P): ----- -0.020 3.250 0.411 0.195 ----- RESID 180 (K): 2.653 -0.085 1.288 0.698 0.531 0.285 RESID 181 (Q): -2.320 0.005 0.742 -0.154 -0.950 0.447 RESID 182 (L): -2.788 0.052 1.118 -0.113 -1.284 -0.379 RESID 183 (L): 0.310 -0.216 2.014 0.339 0.971 -0.399 RESID 184 (Q): -4.674 -0.112 1.461 0.244 0.929 -0.361 RESID 185 (R): -1.937 -0.134 1.512 -0.636 -0.599 -0.039 RESID 186 (I): -0.847 0.031 ----- 0.277 -0.442 0.356 RESID 187 (P): ----- -0.502 1.450 1.935 -0.221 ----- RESID 188 (N): -3.955 -0.060 3.218 -0.886 -0.013 -0.394 RESID 189 (I): 1.481 -0.159 ----- -0.411 -1.873 -0.247 RESID 190 (P): ----- -0.230 ----- 0.600 -0.415 ----- RESID 191 (P): ----- 0.213 1.433 -0.301 -0.046 ----- RESID 192 (N): -2.377 -0.088 2.486 -0.016 -1.031 -0.393 RESID 193 (I): 7.912 -0.241 3.437 -0.259 -2.979 -0.210 RESID 194 (N): 5.222 -0.037 1.034 -0.165 -0.513 0.289 RESID 195 (T): -7.623 0.412 2.456 -3.656 4.540 -0.318 RESID 196 (W): -3.322 0.349 3.926 -1.776 0.034 1.667 RESID 197 (Q): 3.279 0.260 3.381 0.645 0.177 -0.243 RESID 198 (Q): 2.144 -0.061 3.499 0.878 1.014 -0.137 RESID 199 (V): 0.936 -0.275 2.104 1.521 0.458 0.357 RESID 200 (T): -1.215 -0.253 3.222 1.451 0.187 0.754 RESID 201 (A): 0.177 -0.130 3.303 0.631 -0.463 0.080 RESID 202 (L): 2.536 -0.523 3.785 0.917 0.844 0.188 RESID 203 (A): -0.463 0.071 3.980 0.554 -0.091 0.620 RESID 204 (Q): 1.426 0.017 1.992 0.520 -0.233 0.361 RESID 205 (Q): -0.039 -0.000 1.796 0.076 0.815 0.037 RESID 206 (K): -2.731 0.049 2.649 0.412 -0.916 0.057 RESID 207 (L): -1.117 0.045 4.551 1.089 0.127 0.380 RESID 208 (L): -2.528 0.103 2.924 -0.202 -1.408 -0.412 RESID 209 (T): -0.153 -0.356 ----- 1.620 -0.893 -0.247 RESID 210 (P): ----- 0.035 3.562 0.582 -0.067 ----- RESID 211 (Q): -0.217 0.069 3.429 0.699 -0.093 0.041 RESID 212 (D): 4.283 -0.135 2.719 1.528 1.207 0.294 RESID 213 (M): -2.143 0.256 2.524 -2.497 -1.467 0.025 RESID 214 (E): 1.740 -0.013 2.852 0.220 -0.073 0.100 RESID 215 (A): 1.015 0.070 3.338 0.621 0.088 0.155 RESID 216 (A): -1.258 0.055 1.925 0.616 -0.623 0.594 RESID 217 (K): 0.167 -0.355 2.860 1.012 0.452 0.201 RESID 218 (Q): -0.212 0.007 3.141 0.548 0.789 -0.036 RESID 219 (V): -1.190 0.147 1.627 0.020 0.165 0.504 RESID 220 (Y): 4.417 -0.734 1.617 0.727 -0.325 0.809 RESID 221 (K): -0.574 -0.080 2.821 0.286 -0.385 -0.132 RESID 222 (I): 0.927 0.028 3.142 0.262 0.427 -0.045 RESID 223 (H): 1.818 0.197 1.945 -1.709 2.488 0.471 RESID 224 (Q): -0.579 -0.191 2.027 0.632 1.085 0.753 RESID 225 (Q): -1.059 -0.054 2.581 0.257 0.362 0.205 RESID 226 (L): -0.201 -0.017 4.580 0.437 0.321 0.629 RESID 227 (L): 1.680 0.262 2.712 -0.194 0.482 0.896 RESID 228 (F): 0.059 0.275 2.952 -1.375 -0.186 0.488 RESID 229 (K): 0.453 0.224 1.657 -0.802 0.168 0.041 RESID 230 (A): 0.007 0.212 2.850 -0.702 -0.008 0.279 RESID 231 (R): 1.520 0.046 2.200 0.212 -0.472 0.496 RESID 232 (L): -0.618 0.075 3.782 0.134 -0.716 0.471 RESID 233 (Q): 0.036 0.063 3.215 0.614 0.471 -0.076 RESID 234 (Q): -2.498 -0.107 1.508 0.402 -0.191 -0.610 RESID 235 (Q): 1.641 -0.095 1.406 -0.294 -0.585 0.349 RESID 236 (Q): 2.051 -0.198 3.545 1.089 -0.022 0.275 RESID 237 (A): -0.793 -0.025 1.526 0.904 -0.565 0.008 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 71 Average Difference: -0.365 +/- 3.179 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 79 Average Difference: 0.055 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 2.846 ppm Count: 72 Average Difference: -2.685 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 79 Average Difference: -0.257 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 79 Average Difference: 0.035 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 71 Average Difference: -0.157 +/- 0.446 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.304 0.049 RESID 159 (R): C 178.200 178.200 177.553 0.647 RESID 159 (R): CA 56.300 56.300 57.683 -1.383 RESID 159 (R): CB 30.900 30.900 30.577 0.323 RESID 160 (R): N 123.623 123.623 118.885 4.738 RESID 160 (R): HA 4.306 4.306 4.446 -0.140 RESID 160 (R): C 178.000 178.000 176.294 1.706 RESID 160 (R): CA 56.100 56.100 56.342 -0.242 RESID 160 (R): CB 31.000 31.000 31.047 -0.047 RESID 160 (R): H 8.558 8.558 8.112 0.446 RESID 161 (Q): N 122.962 122.962 118.781 4.181 RESID 161 (Q): HA 4.355 4.355 4.321 0.034 RESID 161 (Q): C 177.900 177.900 175.192 2.708 RESID 161 (Q): CA 55.500 55.500 55.740 -0.240 RESID 161 (Q): CB 29.600 29.600 29.414 0.186 RESID 161 (Q): H 8.515 8.515 8.097 0.418 RESID 162 (L): N 124.755 124.755 118.426 6.329 RESID 162 (L): HA 4.577 4.577 4.058 0.519 RESID 162 (L): C 180.500 180.500 175.754 4.746 RESID 162 (L): CA 54.700 54.700 54.371 0.329 RESID 162 (L): CB 42.900 42.900 41.106 1.794 RESID 162 (L): H 8.480 8.480 8.383 0.097 RESID 163 (T): N 114.727 114.727 113.330 1.397 RESID 163 (T): HA 4.596 4.596 4.617 -0.021 RESID 163 (T): CA 60.200 60.200 58.984 1.216 RESID 163 (T): CB 68.200 68.200 69.297 -1.097 RESID 163 (T): H 8.623 8.623 7.938 0.685 RESID 164 (P): HA 4.263 4.263 4.153 0.110 RESID 164 (P): C 181.600 181.600 178.998 2.602 RESID 164 (P): CA 65.900 65.900 66.002 -0.102 RESID 164 (P): CB 31.600 31.600 31.852 -0.252 RESID 165 (Q): N 116.429 116.429 115.416 1.013 RESID 165 (Q): HA 4.063 4.063 4.114 -0.051 RESID 165 (Q): C 181.300 181.300 178.044 3.256 RESID 165 (Q): CA 59.500 59.500 58.729 0.771 RESID 165 (Q): CB 28.300 28.300 28.152 0.148 RESID 165 (Q): H 8.439 8.439 8.733 -0.294 RESID 166 (Q): N 120.164 120.164 118.310 1.854 RESID 166 (Q): HA 3.948 3.948 4.174 -0.226 RESID 166 (Q): C 180.600 180.600 177.953 2.647 RESID 166 (Q): CA 58.700 58.700 58.360 0.340 RESID 166 (Q): CB 29.300 29.300 28.905 0.395 RESID 166 (Q): H 7.760 7.760 7.559 0.201 RESID 167 (Q): N 119.164 119.164 120.500 -1.336 RESID 167 (Q): HA 3.860 3.860 3.929 -0.069 RESID 167 (Q): C 180.300 180.300 178.598 1.702 RESID 167 (Q): CA 58.600 58.600 59.323 -0.723 RESID 167 (Q): CB 29.000 29.000 28.579 0.421 RESID 167 (Q): H 8.787 8.787 8.878 -0.091 RESID 168 (Q): N 118.139 118.139 116.829 1.310 RESID 168 (Q): HA 4.111 4.111 4.153 -0.042 RESID 168 (Q): C 180.600 180.600 178.488 2.112 RESID 168 (Q): CA 58.900 58.900 58.313 0.587 RESID 168 (Q): CB 28.500 28.500 28.780 -0.280 RESID 168 (Q): H 7.987 7.987 7.734 0.253 RESID 169 (L): N 120.649 120.649 119.962 0.687 RESID 169 (L): HA 4.138 4.138 4.252 -0.114 RESID 169 (L): C 181.300 181.300 179.191 2.109 RESID 169 (L): CA 58.100 58.100 57.500 0.600 RESID 169 (L): CB 41.600 41.600 42.365 -0.765 RESID 169 (L): H 7.457 7.457 7.814 -0.357 RESID 170 (V): N 119.772 119.772 116.934 2.838 RESID 170 (V): HA 3.570 3.570 3.707 -0.137 RESID 170 (V): C 180.700 180.700 178.040 2.660 RESID 170 (V): CA 66.700 66.700 65.636 1.064 RESID 170 (V): CB 31.700 31.700 31.296 0.404 RESID 170 (V): H 8.101 8.101 8.542 -0.441 RESID 171 (N): N 118.278 118.278 117.471 0.807 RESID 171 (N): HA 4.454 4.454 4.528 -0.074 RESID 171 (N): C 180.800 180.800 177.385 3.415 RESID 171 (N): CA 56.000 56.000 55.662 0.338 RESID 171 (N): CB 37.600 37.600 38.456 -0.856 RESID 171 (N): H 8.253 8.253 8.138 0.115 RESID 172 (Q): N 120.079 120.079 117.889 2.190 RESID 172 (Q): HA 4.152 4.152 4.231 -0.079 RESID 172 (Q): C 181.100 181.100 176.977 4.123 RESID 172 (Q): CA 58.600 58.600 56.623 1.977 RESID 172 (Q): CB 28.800 28.800 28.621 0.179 RESID 172 (Q): H 8.112 8.112 7.503 0.609 RESID 173 (M): N 118.323 118.323 117.908 0.415 RESID 173 (M): HA 4.266 4.266 4.485 -0.219 RESID 173 (M): C 180.300 180.300 176.120 4.180 RESID 173 (M): CA 57.300 57.300 54.428 2.873 RESID 173 (M): CB 31.400 31.400 31.627 -0.227 RESID 173 (M): H 8.371 8.371 7.542 0.829 RESID 174 (K): N 117.179 117.179 119.717 -2.538 RESID 174 (K): HA 4.450 4.450 4.325 0.125 RESID 174 (K): C 178.400 178.400 177.164 1.236 RESID 174 (K): CA 55.800 55.800 57.855 -2.055 RESID 174 (K): CB 33.600 33.600 33.436 0.164 RESID 174 (K): H 7.798 7.798 7.610 0.188 RESID 175 (V): N 135.773 135.773 120.975 14.798 RESID 175 (V): HA 4.674 4.674 4.259 0.415 RESID 175 (V): C 177.700 177.700 174.589 3.111 RESID 175 (V): CA 60.100 60.100 61.990 -1.890 RESID 175 (V): CB 33.200 33.200 30.052 3.148 RESID 175 (V): H 6.894 6.894 7.954 -1.060 RESID 176 (A): N 127.267 127.267 131.504 -4.237 RESID 176 (A): HA 4.653 4.653 4.933 -0.280 RESID 176 (A): CA 50.200 50.200 49.561 0.639 RESID 176 (A): CB 18.800 18.800 21.115 -2.315 RESID 176 (A): H 7.508 7.508 8.006 -0.498 RESID 177 (P): HA 4.439 4.439 5.102 -0.663 RESID 177 (P): C 179.700 179.700 176.091 3.609 RESID 177 (P): CA 62.900 62.900 61.740 1.160 RESID 177 (P): CB 31.400 31.400 32.231 -0.831 RESID 178 (I): N 128.957 128.957 123.869 5.088 RESID 178 (I): HA 3.571 3.571 3.514 0.057 RESID 178 (I): CA 59.700 59.700 59.961 -0.261 RESID 178 (I): CB 39.300 39.300 37.042 2.258 RESID 178 (I): H 8.659 8.659 8.112 0.547 RESID 179 (P): HA 4.298 4.298 4.486 -0.188 RESID 179 (P): C 180.600 180.600 177.058 3.542 RESID 179 (P): CA 62.900 62.900 61.917 0.983 RESID 179 (P): CB 32.600 32.600 32.570 0.030 RESID 180 (K): N 126.052 126.052 121.101 4.951 RESID 180 (K): HA 3.848 3.848 3.886 -0.038 RESID 180 (K): C 180.300 180.300 178.995 1.305 RESID 180 (K): CA 60.200 60.200 60.191 0.009 RESID 180 (K): CB 32.400 32.400 32.122 0.278 RESID 180 (K): H 8.871 8.871 8.556 0.315 RESID 181 (Q): N 115.658 115.658 117.242 -1.584 RESID 181 (Q): HA 4.102 4.102 4.081 0.021 RESID 181 (Q): C 179.000 179.000 178.455 0.545 RESID 181 (Q): CA 58.600 58.600 58.710 -0.110 RESID 181 (Q): CB 27.400 27.400 28.338 -0.938 RESID 181 (Q): H 9.038 9.038 8.408 0.630 RESID 182 (L): N 117.088 117.088 120.398 -3.310 RESID 182 (L): HA 4.231 4.231 4.210 0.021 RESID 182 (L): C 180.300 180.300 178.736 1.564 RESID 182 (L): CA 56.600 56.600 56.740 -0.141 RESID 182 (L): CB 40.900 40.900 41.970 -1.070 RESID 182 (L): H 7.309 7.309 7.504 -0.195 RESID 183 (L): N 120.917 120.917 119.563 1.354 RESID 183 (L): HA 3.699 3.699 3.874 -0.175 RESID 183 (L): C 181.300 181.300 178.211 3.089 RESID 183 (L): CA 57.900 57.900 57.148 0.753 RESID 183 (L): CB 42.400 42.400 41.045 1.355 RESID 183 (L): H 7.842 7.842 7.820 0.022 RESID 184 (Q): N 112.112 112.112 116.760 -4.648 RESID 184 (Q): HA 4.082 4.082 4.071 0.011 RESID 184 (Q): C 178.800 178.800 177.862 0.938 RESID 184 (Q): CA 57.300 57.300 57.974 -0.674 RESID 184 (Q): CB 28.500 28.500 28.382 0.118 RESID 184 (Q): H 7.505 7.505 7.794 -0.289 RESID 185 (R): N 116.659 116.659 117.640 -0.981 RESID 185 (R): HA 4.187 4.187 4.239 -0.052 RESID 185 (R): C 177.900 177.900 175.740 2.160 RESID 185 (R): CA 56.600 56.600 57.899 -1.299 RESID 185 (R): CB 30.700 30.700 31.330 -0.630 RESID 185 (R): H 7.488 7.488 7.725 -0.237 RESID 186 (I): N 121.078 121.078 112.823 8.255 RESID 186 (I): HA 4.352 4.352 4.588 -0.236 RESID 186 (I): CA 59.300 59.300 57.695 1.605 RESID 186 (I): CB 37.800 37.800 38.064 -0.264 RESID 186 (I): H 7.630 7.630 7.078 0.552 RESID 187 (P): HA 4.256 4.256 4.667 -0.411 RESID 187 (P): C 178.500 178.500 176.598 1.902 RESID 187 (P): CA 64.100 64.100 61.732 2.368 RESID 187 (P): CB 32.400 32.400 32.649 -0.249 RESID 188 (N): N 110.335 110.335 116.887 -6.552 RESID 188 (N): HA 4.398 4.398 4.424 -0.026 RESID 188 (N): C 177.500 177.500 174.359 3.141 RESID 188 (N): CA 54.400 54.400 53.821 0.579 RESID 188 (N): CB 37.700 37.700 37.319 0.381 RESID 188 (N): H 8.464 8.464 8.631 -0.167 RESID 189 (I): N 117.608 117.608 114.143 3.465 RESID 189 (I): HA 4.416 4.416 4.592 -0.176 RESID 189 (I): CA 58.100 58.100 58.549 -0.449 RESID 189 (I): CB 38.600 38.600 37.716 0.884 RESID 189 (I): H 7.325 7.325 7.904 -0.579 RESID 190 (P): HA 4.749 4.749 4.351 0.398 RESID 190 (P): CA 61.700 61.700 65.059 -3.360 RESID 190 (P): CB 31.000 31.000 30.398 0.602 RESID 191 (P): HA 4.391 4.391 4.347 0.044 RESID 191 (P): C 178.600 178.600 176.396 2.204 RESID 191 (P): CA 63.700 63.700 63.530 0.170 RESID 191 (P): CB 32.000 32.000 31.950 0.050 RESID 192 (N): N 112.827 112.827 115.949 -3.122 RESID 192 (N): HA 4.456 4.456 4.495 -0.039 RESID 192 (N): C 176.500 176.500 174.315 2.185 RESID 192 (N): CA 53.700 53.700 53.780 -0.080 RESID 192 (N): CB 37.300 37.300 38.011 -0.711 RESID 192 (N): H 8.256 8.256 8.362 -0.106 RESID 193 (I): N 119.133 119.133 117.390 1.743 RESID 193 (I): HA 4.144 4.144 4.213 -0.069 RESID 193 (I): C 177.200 177.200 174.578 2.622 RESID 193 (I): CA 59.100 59.100 59.799 -0.699 RESID 193 (I): CB 37.000 37.000 38.814 -1.814 RESID 193 (I): H 7.166 7.166 7.602 -0.436 RESID 194 (N): N 121.068 121.068 118.996 2.072 RESID 194 (N): HA 4.667 4.667 4.716 -0.049 RESID 194 (N): C 175.600 175.600 174.618 0.982 RESID 194 (N): CA 53.400 53.400 54.013 -0.613 RESID 194 (N): CB 40.400 40.400 39.515 0.885 RESID 194 (N): H 8.764 8.764 8.480 0.284 RESID 195 (T): N 106.795 106.795 113.093 -6.298 RESID 195 (T): HA 4.924 4.924 4.446 0.478 RESID 195 (T): C 178.000 178.000 175.392 2.608 RESID 195 (T): CA 58.800 58.800 62.276 -3.476 RESID 195 (T): CB 73.500 73.500 68.492 5.008 RESID 195 (T): H 7.527 7.527 7.875 -0.348 RESID 196 (W): N 123.744 123.744 127.768 -4.024 RESID 196 (W): HA 4.533 4.533 4.237 0.296 RESID 196 (W): C 182.300 182.300 178.561 3.739 RESID 196 (W): CA 60.100 60.100 61.585 -1.485 RESID 196 (W): CB 29.400 29.400 29.576 -0.176 RESID 196 (W): H 10.363 10.363 8.722 1.641 RESID 197 (Q): N 120.207 120.207 116.582 3.625 RESID 197 (Q): HA 4.268 4.268 4.096 0.172 RESID 197 (Q): C 180.900 180.900 178.078 2.822 RESID 197 (Q): CA 59.500 59.500 58.910 0.591 RESID 197 (Q): CB 28.500 28.500 28.475 0.025 RESID 197 (Q): H 8.550 8.550 8.396 0.154 RESID 198 (Q): N 118.163 118.163 116.756 1.407 RESID 198 (Q): HA 4.191 4.191 4.292 -0.101 RESID 198 (Q): C 181.500 181.500 177.842 3.658 RESID 198 (Q): CA 58.500 58.500 57.552 0.948 RESID 198 (Q): CB 30.400 30.400 29.471 0.929 RESID 198 (Q): H 7.594 7.594 7.720 -0.126 RESID 199 (V): N 121.112 121.112 119.180 1.932 RESID 199 (V): HA 3.479 3.479 3.856 -0.377 RESID 199 (V): C 180.000 180.000 178.386 1.614 RESID 199 (V): CA 67.500 67.500 65.670 1.830 RESID 199 (V): CB 32.000 32.000 32.033 -0.033 RESID 199 (V): H 8.116 8.116 8.181 -0.065 RESID 200 (T): N 113.870 113.870 115.020 -1.150 RESID 200 (T): HA 3.904 3.904 4.225 -0.321 RESID 200 (T): C 178.900 178.900 175.891 3.009 RESID 200 (T): CA 67.000 67.000 65.965 1.035 RESID 200 (T): CB 68.500 68.500 68.162 0.338 RESID 200 (T): H 8.726 8.726 8.769 -0.043 RESID 201 (A): N 124.369 124.369 124.343 0.026 RESID 201 (A): HA 4.280 4.280 4.193 0.087 RESID 201 (A): C 182.700 182.700 179.094 3.606 RESID 201 (A): CA 55.500 55.500 54.269 1.231 RESID 201 (A): CB 17.900 17.900 17.813 0.087 RESID 201 (A): H 7.539 7.539 8.007 -0.468 RESID 202 (L): N 117.896 117.896 119.222 -1.326 RESID 202 (L): HA 4.068 4.068 3.849 0.219 RESID 202 (L): C 182.200 182.200 178.419 3.781 RESID 202 (L): CA 58.100 58.100 57.966 0.134 RESID 202 (L): CB 41.800 41.800 41.733 0.067 RESID 202 (L): H 7.716 7.716 7.886 -0.170 RESID 203 (A): N 121.746 121.746 118.968 2.778 RESID 203 (A): HA 4.184 4.184 4.147 0.037 RESID 203 (A): C 184.300 184.300 180.240 4.060 RESID 203 (A): CA 55.400 55.400 54.376 1.024 RESID 203 (A): CB 18.100 18.100 18.480 -0.380 RESID 203 (A): H 8.117 8.117 7.626 0.491 RESID 204 (Q): N 120.247 120.247 117.777 2.470 RESID 204 (Q): HA 4.088 4.088 4.077 0.011 RESID 204 (Q): C 180.100 180.100 177.942 2.158 RESID 204 (Q): CA 58.900 58.900 58.503 0.397 RESID 204 (Q): CB 28.500 28.500 28.532 -0.032 RESID 204 (Q): H 8.515 8.515 8.087 0.428 RESID 205 (Q): N 116.167 116.167 115.864 0.303 RESID 205 (Q): HA 4.290 4.290 4.366 -0.076 RESID 205 (Q): C 176.700 176.700 175.427 1.273 RESID 205 (Q): CA 55.900 55.900 54.989 0.911 RESID 205 (Q): CB 30.000 30.000 28.843 1.157 RESID 205 (Q): H 7.534 7.534 7.808 -0.274 RESID 206 (K): N 113.354 113.354 115.734 -2.380 RESID 206 (K): HA 4.118 4.118 4.034 0.084 RESID 206 (K): C 178.700 178.700 176.281 2.419 RESID 206 (K): CA 57.500 57.500 57.386 0.114 RESID 206 (K): CB 28.300 28.300 29.476 -1.175 RESID 206 (K): H 7.957 7.957 7.871 0.086 RESID 207 (L): N 116.944 116.944 116.252 0.692 RESID 207 (L): HA 4.423 4.423 4.378 0.045 RESID 207 (L): C 180.000 180.000 176.961 3.039 RESID 207 (L): CA 55.300 55.300 55.483 -0.183 RESID 207 (L): CB 42.500 42.500 42.978 -0.478 RESID 207 (L): H 8.016 8.016 8.311 -0.295 RESID 208 (L): N 117.793 117.793 121.311 -3.518 RESID 208 (L): HA 4.922 4.922 4.244 0.678 RESID 208 (L): C 179.000 179.000 176.777 2.223 RESID 208 (L): CA 53.400 53.400 54.804 -1.404 RESID 208 (L): CB 44.500 44.500 42.452 2.048 RESID 208 (L): H 7.109 7.109 7.545 -0.436 RESID 209 (T): N 115.695 115.695 118.334 -2.639 RESID 209 (T): HA 4.623 4.623 4.832 -0.209 RESID 209 (T): CA 60.700 60.700 59.184 1.516 RESID 209 (T): CB 69.000 69.000 69.234 -0.234 RESID 209 (T): H 9.460 9.460 8.744 0.716 RESID 210 (P): HA 4.275 4.275 4.262 0.013 RESID 210 (P): C 181.700 181.700 178.375 3.325 RESID 210 (P): CA 66.000 66.000 65.190 0.810 RESID 210 (P): CB 31.600 31.600 31.619 -0.019 RESID 211 (Q): N 116.837 116.837 117.054 -0.217 RESID 211 (Q): HA 4.119 4.119 4.140 -0.021 RESID 211 (Q): C 181.500 181.500 177.593 3.907 RESID 211 (Q): CA 59.800 59.800 58.711 1.089 RESID 211 (Q): CB 28.100 28.100 28.729 -0.629 RESID 211 (Q): H 8.229 8.229 7.818 0.411 RESID 212 (D): N 123.621 123.621 120.410 3.211 RESID 212 (D): HA 4.353 4.353 4.487 -0.134 RESID 212 (D): C 181.100 181.100 178.245 2.855 RESID 212 (D): CA 57.900 57.900 56.830 1.070 RESID 212 (D): CB 41.700 41.700 40.747 0.953 RESID 212 (D): H 7.957 7.957 7.511 0.446 RESID 213 (M): N 117.263 117.263 119.453 -2.190 RESID 213 (M): HA 4.380 4.380 4.094 0.286 RESID 213 (M): C 181.000 181.000 178.548 2.452 RESID 213 (M): CA 57.100 57.100 58.657 -1.557 RESID 213 (M): CB 31.200 31.200 32.086 -0.886 RESID 213 (M): H 8.314 8.314 8.375 -0.061 RESID 214 (E): N 120.570 120.570 117.140 3.430 RESID 214 (E): HA 4.085 4.085 4.126 -0.041 RESID 214 (E): C 181.700 181.700 178.785 2.915 RESID 214 (E): CA 59.500 59.500 58.749 0.750 RESID 214 (E): CB 29.300 29.300 29.381 -0.081 RESID 214 (E): H 8.039 8.039 7.859 0.180 RESID 215 (A): N 121.915 121.915 122.006 -0.091 RESID 215 (A): HA 4.361 4.361 4.246 0.115 RESID 215 (A): C 182.800 182.800 179.196 3.604 RESID 215 (A): CA 55.100 55.100 54.608 0.492 RESID 215 (A): CB 18.500 18.500 18.570 -0.070 RESID 215 (A): H 7.571 7.571 7.298 0.273 RESID 216 (A): N 120.749 120.749 120.528 0.221 RESID 216 (A): HA 4.137 4.137 4.071 0.066 RESID 216 (A): C 180.800 180.800 179.267 1.533 RESID 216 (A): CA 55.700 55.700 54.804 0.895 RESID 216 (A): CB 18.100 18.100 18.433 -0.333 RESID 216 (A): H 8.728 8.728 8.496 0.232 RESID 217 (K): N 117.415 117.415 118.594 -1.179 RESID 217 (K): HA 3.700 3.700 3.984 -0.284 RESID 217 (K): C 181.300 181.300 179.248 2.052 RESID 217 (K): CA 60.200 60.200 59.871 0.329 RESID 217 (K): CB 32.600 32.600 32.198 0.402 RESID 217 (K): H 8.292 8.292 7.706 0.586 RESID 218 (Q): N 118.499 118.499 118.888 -0.389 RESID 218 (Q): HA 4.171 4.171 4.138 0.033 RESID 218 (Q): C 181.500 181.500 178.444 3.056 RESID 218 (Q): CA 59.200 59.200 58.822 0.378 RESID 218 (Q): CB 29.400 29.400 28.756 0.644 RESID 218 (Q): H 7.401 7.401 7.613 -0.212 RESID 219 (V): N 119.685 119.685 120.191 -0.506 RESID 219 (V): HA 3.746 3.746 3.734 0.012 RESID 219 (V): C 179.400 179.400 178.070 1.330 RESID 219 (V): CA 66.800 66.800 66.424 0.376 RESID 219 (V): CB 31.900 31.900 31.110 0.790 RESID 219 (V): H 8.036 8.036 7.677 0.359 RESID 220 (Y): N 123.794 123.794 120.805 2.989 RESID 220 (Y): HA 3.725 3.725 4.334 -0.609 RESID 220 (Y): C 179.300 179.300 177.746 1.554 RESID 220 (Y): CA 62.200 62.200 62.354 -0.154 RESID 220 (Y): CB 38.000 38.000 38.219 -0.219 RESID 220 (Y): H 8.802 8.802 8.573 0.229 RESID 221 (K): N 117.772 117.772 117.846 -0.074 RESID 221 (K): HA 3.864 3.864 3.891 -0.027 RESID 221 (K): C 181.700 181.700 178.993 2.707 RESID 221 (K): CA 59.800 59.800 59.475 0.325 RESID 221 (K): CB 32.200 32.200 32.379 -0.179 RESID 221 (K): H 7.452 7.452 7.609 -0.157 RESID 222 (I): N 119.985 119.985 120.160 -0.175 RESID 222 (I): HA 3.757 3.757 3.703 0.054 RESID 222 (I): C 180.700 180.700 177.714 2.986 RESID 222 (I): CA 65.000 65.000 65.411 -0.411 RESID 222 (I): CB 38.200 38.200 38.234 -0.034 RESID 222 (I): H 7.673 7.673 7.968 -0.295 RESID 223 (H): N 121.506 121.506 119.547 1.959 RESID 223 (H): HA 4.343 4.343 4.175 0.168 RESID 223 (H): C 179.400 179.400 177.312 2.088 RESID 223 (H): CA 57.500 57.500 59.207 -1.707 RESID 223 (H): CB 32.800 32.800 30.466 2.334 RESID 223 (H): H 8.943 8.943 8.608 0.335 RESID 224 (Q): N 117.421 117.421 117.968 -0.547 RESID 224 (Q): HA 3.720 3.720 3.795 -0.075 RESID 224 (Q): C 180.200 180.200 178.252 1.948 RESID 224 (Q): CA 59.800 59.800 59.248 0.552 RESID 224 (Q): CB 29.500 29.500 28.279 1.221 RESID 224 (Q): H 8.526 8.526 7.849 0.677 RESID 225 (Q): N 117.385 117.385 118.780 -1.395 RESID 225 (Q): HA 4.017 4.017 4.126 -0.109 RESID 225 (Q): C 181.100 181.100 178.411 2.689 RESID 225 (Q): CA 59.200 59.200 58.284 0.916 RESID 225 (Q): CB 28.400 28.400 28.590 -0.190 RESID 225 (Q): H 7.673 7.673 7.461 0.212 RESID 226 (L): N 120.608 120.608 121.899 -1.291 RESID 226 (L): HA 4.126 4.126 4.128 -0.002 RESID 226 (L): C 182.700 182.700 178.523 4.177 RESID 226 (L): CA 58.200 58.200 58.058 0.142 RESID 226 (L): CB 42.000 42.000 42.107 -0.107 RESID 226 (L): H 8.227 8.227 7.467 0.760 RESID 227 (L): N 120.607 120.607 118.612 1.995 RESID 227 (L): HA 4.108 4.108 3.880 0.228 RESID 227 (L): C 181.900 181.900 179.031 2.869 RESID 227 (L): CA 57.700 57.700 57.659 0.041 RESID 227 (L): CB 41.900 41.900 41.387 0.513 RESID 227 (L): H 8.273 8.273 8.101 0.172 RESID 228 (F): N 119.975 119.975 119.330 0.645 RESID 228 (F): HA 4.315 4.315 4.084 0.231 RESID 228 (F): C 180.100 180.100 176.757 3.343 RESID 228 (F): CA 60.200 60.200 62.003 -1.803 RESID 228 (F): CB 39.000 39.000 39.045 -0.045 RESID 228 (F): H 8.469 8.469 7.574 0.895 RESID 229 (K): N 119.148 119.148 118.078 1.070 RESID 229 (K): HA 4.012 4.012 3.903 0.109 RESID 229 (K): C 180.400 180.400 178.510 1.890 RESID 229 (K): CA 58.800 58.800 59.253 -0.453 RESID 229 (K): CB 32.300 32.300 32.022 0.278 RESID 229 (K): H 8.143 8.143 7.562 0.581 RESID 230 (A): N 121.483 121.483 121.475 0.008 RESID 230 (A): HA 4.224 4.224 4.143 0.081 RESID 230 (A): C 181.600 181.600 178.990 2.610 RESID 230 (A): CA 54.200 54.200 54.513 -0.313 RESID 230 (A): CB 18.500 18.500 18.289 0.211 RESID 230 (A): H 7.886 7.886 7.665 0.221 RESID 231 (R): N 118.073 118.073 117.109 0.964 RESID 231 (R): HA 4.189 4.189 4.110 0.079 RESID 231 (R): C 179.900 179.900 177.520 2.380 RESID 231 (R): CA 57.600 57.600 57.708 -0.108 RESID 231 (R): CB 30.100 30.100 30.294 -0.194 RESID 231 (R): H 7.849 7.849 7.441 0.408 RESID 232 (L): N 120.575 120.575 118.398 2.177 RESID 232 (L): HA 4.181 4.181 4.055 0.126 RESID 232 (L): C 180.600 180.600 176.890 3.710 RESID 232 (L): CA 56.400 56.400 55.382 1.018 RESID 232 (L): CB 42.000 42.000 42.236 -0.236 RESID 232 (L): H 7.847 7.847 7.024 0.823 RESID 233 (Q): N 118.890 118.890 115.348 3.542 RESID 233 (Q): HA 4.220 4.220 3.980 0.240 RESID 233 (Q): C 179.100 179.100 175.496 3.604 RESID 233 (Q): CA 56.900 56.900 56.187 0.713 RESID 233 (Q): CB 29.000 29.000 27.468 1.532 RESID 233 (Q): H 8.008 8.008 7.637 0.371 RESID 234 (Q): N 119.836 119.836 119.750 0.086 RESID 234 (Q): HA 4.263 4.263 4.246 0.017 RESID 234 (Q): C 178.700 178.700 176.010 2.690 RESID 234 (Q): CA 56.700 56.700 56.517 0.183 RESID 234 (Q): CB 29.100 29.100 29.102 -0.002 RESID 234 (Q): H 8.078 8.078 8.568 -0.490 RESID 235 (Q): N 120.341 120.341 117.963 2.378 RESID 235 (Q): HA 4.288 4.288 4.547 -0.259 RESID 235 (Q): C 178.400 178.400 174.862 3.538 RESID 235 (Q): CA 56.400 56.400 55.534 0.866 RESID 235 (Q): CB 29.300 29.300 27.942 1.358 RESID 235 (Q): H 8.226 8.226 8.033 0.193 RESID 236 (Q): N 120.708 120.708 120.867 -0.159 RESID 236 (Q): HA 4.316 4.316 4.455 -0.139 RESID 236 (Q): C 177.800 177.800 176.069 1.731 RESID 236 (Q): CA 55.900 55.900 55.742 0.158 RESID 236 (Q): CB 29.500 29.500 30.140 -0.640 RESID 236 (Q): H 8.253 8.253 8.178 0.075 RESID 237 (A): N 125.698 125.698 125.564 0.134 RESID 237 (A): HA 4.336 4.336 4.397 -0.061 RESID 237 (A): C 179.000 179.000 177.715 1.285 RESID 237 (A): CA 52.800 52.800 52.281 0.519 RESID 237 (A): CB 19.300 19.300 19.033 0.267 RESID 237 (A): H 8.237 8.237 8.478 -0.241 N HA C CA CB H RESID 160 (R): 4.738 -0.140 1.706 -0.242 -0.047 0.446 RESID 161 (Q): 4.181 0.034 2.708 -0.240 0.186 0.418 RESID 162 (L): 6.329 0.519 4.746 0.329 1.794 0.097 RESID 163 (T): 1.397 -0.021 ----- 1.216 -1.097 0.685 RESID 164 (P): ----- 0.110 2.602 -0.102 -0.252 ----- RESID 165 (Q): 1.013 -0.051 3.256 0.771 0.148 -0.294 RESID 166 (Q): 1.854 -0.226 2.647 0.340 0.395 0.201 RESID 167 (Q): -1.336 -0.069 1.702 -0.723 0.421 -0.091 RESID 168 (Q): 1.310 -0.042 2.112 0.587 -0.280 0.253 RESID 169 (L): 0.687 -0.114 2.109 0.600 -0.765 -0.357 RESID 170 (V): 2.838 -0.137 2.660 1.064 0.404 -0.441 RESID 171 (N): 0.807 -0.074 3.415 0.338 -0.856 0.115 RESID 172 (Q): 2.190 -0.079 4.123 1.977 0.179 0.609 RESID 173 (M): 0.415 -0.219 4.180 2.873 -0.227 0.829 RESID 174 (K): -2.538 0.125 1.236 -2.055 0.164 0.188 RESID 175 (V): 14.798 0.415 3.111 -1.890 3.148 -1.060 RESID 176 (A): -4.237 -0.280 ----- 0.639 -2.315 -0.498 RESID 177 (P): ----- -0.663 3.609 1.160 -0.831 ----- RESID 178 (I): 5.088 0.057 ----- -0.261 2.258 0.547 RESID 179 (P): ----- -0.188 3.542 0.983 0.030 ----- RESID 180 (K): 4.951 -0.038 1.305 0.009 0.278 0.315 RESID 181 (Q): -1.584 0.021 0.545 -0.110 -0.938 0.630 RESID 182 (L): -3.310 0.021 1.564 -0.141 -1.070 -0.195 RESID 183 (L): 1.354 -0.175 3.089 0.753 1.355 0.022 RESID 184 (Q): -4.648 0.011 0.938 -0.674 0.118 -0.289 RESID 185 (R): -0.981 -0.052 2.160 -1.299 -0.630 -0.237 RESID 186 (I): 8.255 -0.236 ----- 1.605 -0.264 0.552 RESID 187 (P): ----- -0.411 1.902 2.368 -0.249 ----- RESID 188 (N): -6.552 -0.026 3.141 0.579 0.381 -0.167 RESID 189 (I): 3.465 -0.176 ----- -0.449 0.884 -0.579 RESID 190 (P): ----- 0.398 ----- -3.360 0.602 ----- RESID 191 (P): ----- 0.044 2.204 0.170 0.050 ----- RESID 192 (N): -3.122 -0.039 2.185 -0.080 -0.711 -0.106 RESID 193 (I): 1.743 -0.069 2.622 -0.699 -1.814 -0.436 RESID 194 (N): 2.072 -0.049 0.982 -0.613 0.885 0.284 RESID 195 (T): -6.298 0.478 2.608 -3.476 5.008 -0.348 RESID 196 (W): -4.024 0.296 3.739 -1.485 -0.176 1.641 RESID 197 (Q): 3.625 0.172 2.822 0.591 0.025 0.154 RESID 198 (Q): 1.407 -0.101 3.658 0.948 0.929 -0.126 RESID 199 (V): 1.932 -0.377 1.614 1.830 -0.033 -0.065 RESID 200 (T): -1.150 -0.321 3.009 1.035 0.338 -0.043 RESID 201 (A): 0.026 0.087 3.606 1.231 0.087 -0.468 RESID 202 (L): -1.326 0.219 3.781 0.134 0.067 -0.170 RESID 203 (A): 2.778 0.037 4.060 1.024 -0.380 0.491 RESID 204 (Q): 2.470 0.011 2.158 0.397 -0.032 0.428 RESID 205 (Q): 0.303 -0.076 1.273 0.911 1.157 -0.274 RESID 206 (K): -2.380 0.084 2.419 0.114 -1.175 0.086 RESID 207 (L): 0.692 0.045 3.039 -0.183 -0.478 -0.295 RESID 208 (L): -3.518 0.678 2.223 -1.404 2.048 -0.436 RESID 209 (T): -2.639 -0.209 ----- 1.516 -0.234 0.716 RESID 210 (P): ----- 0.013 3.325 0.810 -0.019 ----- RESID 211 (Q): -0.217 -0.021 3.907 1.089 -0.629 0.411 RESID 212 (D): 3.211 -0.134 2.855 1.070 0.953 0.446 RESID 213 (M): -2.190 0.286 2.452 -1.557 -0.886 -0.061 RESID 214 (E): 3.430 -0.041 2.915 0.750 -0.081 0.180 RESID 215 (A): -0.091 0.115 3.604 0.492 -0.070 0.273 RESID 216 (A): 0.221 0.066 1.533 0.895 -0.333 0.232 RESID 217 (K): -1.179 -0.284 2.052 0.329 0.402 0.586 RESID 218 (Q): -0.389 0.033 3.056 0.378 0.644 -0.212 RESID 219 (V): -0.506 0.012 1.330 0.376 0.790 0.359 RESID 220 (Y): 2.989 -0.609 1.554 -0.154 -0.219 0.229 RESID 221 (K): -0.074 -0.027 2.707 0.325 -0.179 -0.157 RESID 222 (I): -0.175 0.054 2.986 -0.411 -0.034 -0.295 RESID 223 (H): 1.959 0.168 2.088 -1.707 2.334 0.335 RESID 224 (Q): -0.547 -0.075 1.948 0.552 1.221 0.677 RESID 225 (Q): -1.395 -0.109 2.689 0.916 -0.190 0.212 RESID 226 (L): -1.291 -0.002 4.177 0.142 -0.107 0.760 RESID 227 (L): 1.995 0.228 2.869 0.041 0.513 0.172 RESID 228 (F): 0.645 0.231 3.343 -1.803 -0.045 0.895 RESID 229 (K): 1.070 0.109 1.890 -0.453 0.278 0.581 RESID 230 (A): 0.008 0.081 2.610 -0.313 0.211 0.221 RESID 231 (R): 0.964 0.079 2.380 -0.108 -0.194 0.408 RESID 232 (L): 2.177 0.126 3.710 1.018 -0.236 0.823 RESID 233 (Q): 3.542 0.240 3.604 0.713 1.532 0.371 RESID 234 (Q): 0.086 0.017 2.690 0.183 -0.002 -0.490 RESID 235 (Q): 2.378 -0.259 3.538 0.866 1.358 0.193 RESID 236 (Q): -0.159 -0.139 1.731 0.158 -0.640 0.075 RESID 237 (A): 0.134 -0.061 1.285 0.519 0.267 -0.241 DATA CS_STAT_INFO N RMS: 3.289 ppm Count: 71 Average Difference: -0.700 +/- 3.236 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 79 Average Difference: 0.008 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 2.768 ppm Count: 72 Average Difference: -2.605 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 79 Average Difference: -0.156 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 79 Average Difference: -0.196 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 71 Average Difference: -0.137 +/- 0.444 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.623 -0.270 RESID 159 (R): C 178.200 178.200 175.213 2.987 RESID 159 (R): CA 56.300 56.300 56.306 -0.006 RESID 159 (R): CB 30.900 30.900 31.102 -0.202 RESID 160 (R): N 123.623 123.623 123.756 -0.133 RESID 160 (R): HA 4.306 4.306 4.509 -0.203 RESID 160 (R): C 178.000 178.000 175.237 2.763 RESID 160 (R): CA 56.100 56.100 56.202 -0.102 RESID 160 (R): CB 31.000 31.000 30.784 0.216 RESID 160 (R): H 8.558 8.558 8.453 0.105 RESID 161 (Q): N 122.962 122.962 122.234 0.728 RESID 161 (Q): HA 4.355 4.355 4.479 -0.124 RESID 161 (Q): C 177.900 177.900 175.541 2.359 RESID 161 (Q): CA 55.500 55.500 55.059 0.441 RESID 161 (Q): CB 29.600 29.600 30.253 -0.653 RESID 161 (Q): H 8.515 8.515 8.400 0.115 RESID 162 (L): N 124.755 124.755 121.787 2.968 RESID 162 (L): HA 4.577 4.577 4.126 0.451 RESID 162 (L): C 180.500 180.500 176.385 4.115 RESID 162 (L): CA 54.700 54.700 54.642 0.058 RESID 162 (L): CB 42.900 42.900 41.517 1.383 RESID 162 (L): H 8.480 8.480 8.604 -0.124 RESID 163 (T): N 114.727 114.727 119.570 -4.843 RESID 163 (T): HA 4.596 4.596 4.370 0.226 RESID 163 (T): CA 60.200 60.200 61.648 -1.448 RESID 163 (T): CB 68.200 68.200 70.038 -1.838 RESID 163 (T): H 8.623 8.623 8.709 -0.086 RESID 164 (P): HA 4.263 4.263 4.310 -0.047 RESID 164 (P): C 181.600 181.600 178.411 3.189 RESID 164 (P): CA 65.900 65.900 64.876 1.024 RESID 164 (P): CB 31.600 31.600 31.840 -0.240 RESID 165 (Q): N 116.429 116.429 118.419 -1.990 RESID 165 (Q): HA 4.063 4.063 3.967 0.096 RESID 165 (Q): C 181.300 181.300 178.312 2.988 RESID 165 (Q): CA 59.500 59.500 59.062 0.438 RESID 165 (Q): CB 28.300 28.300 28.396 -0.096 RESID 165 (Q): H 8.439 8.439 7.792 0.647 RESID 166 (Q): N 120.164 120.164 118.119 2.045 RESID 166 (Q): HA 3.948 3.948 4.114 -0.166 RESID 166 (Q): C 180.600 180.600 178.665 1.935 RESID 166 (Q): CA 58.700 58.700 58.437 0.263 RESID 166 (Q): CB 29.300 29.300 28.817 0.483 RESID 166 (Q): H 7.760 7.760 7.649 0.111 RESID 167 (Q): N 119.164 119.164 118.833 0.331 RESID 167 (Q): HA 3.860 3.860 4.067 -0.207 RESID 167 (Q): C 180.300 180.300 178.705 1.595 RESID 167 (Q): CA 58.600 58.600 58.693 -0.093 RESID 167 (Q): CB 29.000 29.000 28.381 0.619 RESID 167 (Q): H 8.787 8.787 7.578 1.209 RESID 168 (Q): N 118.139 118.139 118.167 -0.028 RESID 168 (Q): HA 4.111 4.111 4.141 -0.030 RESID 168 (Q): C 180.600 180.600 178.297 2.303 RESID 168 (Q): CA 58.900 58.900 58.496 0.404 RESID 168 (Q): CB 28.500 28.500 28.427 0.073 RESID 168 (Q): H 7.987 7.987 7.960 0.027 RESID 169 (L): N 120.649 120.649 115.891 4.758 RESID 169 (L): HA 4.138 4.138 4.378 -0.240 RESID 169 (L): C 181.300 181.300 178.762 2.538 RESID 169 (L): CA 58.100 58.100 57.734 0.366 RESID 169 (L): CB 41.600 41.600 41.628 -0.028 RESID 169 (L): H 7.457 7.457 7.340 0.117 RESID 170 (V): N 119.772 119.772 118.866 0.906 RESID 170 (V): HA 3.570 3.570 3.674 -0.104 RESID 170 (V): C 180.700 180.700 177.892 2.808 RESID 170 (V): CA 66.700 66.700 65.759 0.941 RESID 170 (V): CB 31.700 31.700 31.209 0.491 RESID 170 (V): H 8.101 8.101 7.598 0.503 RESID 171 (N): N 118.278 118.278 116.377 1.901 RESID 171 (N): HA 4.454 4.454 4.536 -0.082 RESID 171 (N): C 180.800 180.800 177.557 3.243 RESID 171 (N): CA 56.000 56.000 55.590 0.410 RESID 171 (N): CB 37.600 37.600 38.700 -1.100 RESID 171 (N): H 8.253 8.253 8.034 0.219 RESID 172 (Q): N 120.079 120.079 116.729 3.350 RESID 172 (Q): HA 4.152 4.152 4.164 -0.012 RESID 172 (Q): C 181.100 181.100 177.056 4.044 RESID 172 (Q): CA 58.600 58.600 57.821 0.779 RESID 172 (Q): CB 28.800 28.800 28.425 0.375 RESID 172 (Q): H 8.112 8.112 7.376 0.736 RESID 173 (M): N 118.323 118.323 116.245 2.078 RESID 173 (M): HA 4.266 4.266 4.440 -0.174 RESID 173 (M): C 180.300 180.300 177.169 3.131 RESID 173 (M): CA 57.300 57.300 54.784 2.516 RESID 173 (M): CB 31.400 31.400 32.468 -1.068 RESID 173 (M): H 8.371 8.371 7.448 0.923 RESID 174 (K): N 117.179 117.179 121.476 -4.297 RESID 174 (K): HA 4.450 4.450 4.289 0.161 RESID 174 (K): C 178.400 178.400 177.602 0.798 RESID 174 (K): CA 55.800 55.800 58.588 -2.788 RESID 174 (K): CB 33.600 33.600 33.585 0.015 RESID 174 (K): H 7.798 7.798 7.324 0.474 RESID 175 (V): N 135.773 135.773 116.822 18.951 RESID 175 (V): HA 4.674 4.674 4.438 0.236 RESID 175 (V): C 177.700 177.700 174.390 3.310 RESID 175 (V): CA 60.100 60.100 61.063 -0.963 RESID 175 (V): CB 33.200 33.200 31.206 1.994 RESID 175 (V): H 6.894 6.894 7.437 -0.543 RESID 176 (A): N 127.267 127.267 128.057 -0.790 RESID 176 (A): HA 4.653 4.653 4.952 -0.299 RESID 176 (A): CA 50.200 50.200 49.321 0.879 RESID 176 (A): CB 18.800 18.800 21.103 -2.303 RESID 176 (A): H 7.508 7.508 7.903 -0.395 RESID 177 (P): HA 4.439 4.439 4.644 -0.205 RESID 177 (P): C 179.700 179.700 175.382 4.318 RESID 177 (P): CA 62.900 62.900 62.237 0.663 RESID 177 (P): CB 31.400 31.400 32.896 -1.496 RESID 178 (I): N 128.957 128.957 122.867 6.090 RESID 178 (I): HA 3.571 3.571 3.647 -0.076 RESID 178 (I): CA 59.700 59.700 59.593 0.107 RESID 178 (I): CB 39.300 39.300 37.297 2.003 RESID 178 (I): H 8.659 8.659 8.032 0.627 RESID 179 (P): HA 4.298 4.298 4.289 0.009 RESID 179 (P): C 180.600 180.600 176.917 3.683 RESID 179 (P): CA 62.900 62.900 62.529 0.371 RESID 179 (P): CB 32.600 32.600 32.377 0.223 RESID 180 (K): N 126.052 126.052 122.252 3.800 RESID 180 (K): HA 3.848 3.848 3.884 -0.036 RESID 180 (K): C 180.300 180.300 178.943 1.357 RESID 180 (K): CA 60.200 60.200 60.018 0.182 RESID 180 (K): CB 32.400 32.400 32.224 0.176 RESID 180 (K): H 8.871 8.871 8.491 0.380 RESID 181 (Q): N 115.658 115.658 117.423 -1.765 RESID 181 (Q): HA 4.102 4.102 4.251 -0.149 RESID 181 (Q): C 179.000 179.000 177.597 1.403 RESID 181 (Q): CA 58.600 58.600 58.323 0.277 RESID 181 (Q): CB 27.400 27.400 28.350 -0.950 RESID 181 (Q): H 9.038 9.038 8.543 0.495 RESID 182 (L): N 117.088 117.088 118.680 -1.592 RESID 182 (L): HA 4.231 4.231 4.242 -0.011 RESID 182 (L): C 180.300 180.300 178.604 1.696 RESID 182 (L): CA 56.600 56.600 55.755 0.845 RESID 182 (L): CB 40.900 40.900 42.508 -1.608 RESID 182 (L): H 7.309 7.309 7.453 -0.144 RESID 183 (L): N 120.917 120.917 120.907 0.010 RESID 183 (L): HA 3.699 3.699 3.890 -0.191 RESID 183 (L): C 181.300 181.300 178.927 2.373 RESID 183 (L): CA 57.900 57.900 57.712 0.188 RESID 183 (L): CB 42.400 42.400 41.377 1.023 RESID 183 (L): H 7.842 7.842 8.099 -0.257 RESID 184 (Q): N 112.112 112.112 116.734 -4.622 RESID 184 (Q): HA 4.082 4.082 4.152 -0.070 RESID 184 (Q): C 178.800 178.800 177.266 1.534 RESID 184 (Q): CA 57.300 57.300 57.553 -0.253 RESID 184 (Q): CB 28.500 28.500 28.317 0.183 RESID 184 (Q): H 7.505 7.505 7.877 -0.372 RESID 185 (R): N 116.659 116.659 118.113 -1.454 RESID 185 (R): HA 4.187 4.187 4.267 -0.080 RESID 185 (R): C 177.900 177.900 176.742 1.158 RESID 185 (R): CA 56.600 56.600 56.685 -0.085 RESID 185 (R): CB 30.700 30.700 31.253 -0.553 RESID 185 (R): H 7.488 7.488 7.608 -0.120 RESID 186 (I): N 121.078 121.078 121.397 -0.319 RESID 186 (I): HA 4.352 4.352 4.444 -0.092 RESID 186 (I): CA 59.300 59.300 58.930 0.370 RESID 186 (I): CB 37.800 37.800 37.891 -0.091 RESID 186 (I): H 7.630 7.630 7.294 0.336 RESID 187 (P): HA 4.256 4.256 4.550 -0.294 RESID 187 (P): C 178.500 178.500 176.554 1.946 RESID 187 (P): CA 64.100 64.100 62.181 1.919 RESID 187 (P): CB 32.400 32.400 32.491 -0.091 RESID 188 (N): N 110.335 110.335 116.114 -5.779 RESID 188 (N): HA 4.398 4.398 4.530 -0.132 RESID 188 (N): C 177.500 177.500 174.057 3.443 RESID 188 (N): CA 54.400 54.400 54.665 -0.265 RESID 188 (N): CB 37.700 37.700 38.477 -0.777 RESID 188 (N): H 8.464 8.464 8.658 -0.194 RESID 189 (I): N 117.608 117.608 119.819 -2.211 RESID 189 (I): HA 4.416 4.416 4.435 -0.019 RESID 189 (I): CA 58.100 58.100 58.720 -0.620 RESID 189 (I): CB 38.600 38.600 40.786 -2.186 RESID 189 (I): H 7.325 7.325 7.488 -0.163 RESID 190 (P): HA 4.749 4.749 4.964 -0.215 RESID 190 (P): CA 61.700 61.700 60.824 0.876 RESID 190 (P): CB 31.000 31.000 31.568 -0.568 RESID 191 (P): HA 4.391 4.391 4.266 0.125 RESID 191 (P): C 178.600 178.600 177.009 1.591 RESID 191 (P): CA 63.700 63.700 64.187 -0.487 RESID 191 (P): CB 32.000 32.000 31.998 0.002 RESID 192 (N): N 112.827 112.827 113.771 -0.944 RESID 192 (N): HA 4.456 4.456 4.406 0.050 RESID 192 (N): C 176.500 176.500 173.804 2.696 RESID 192 (N): CA 53.700 53.700 54.132 -0.432 RESID 192 (N): CB 37.300 37.300 38.374 -1.074 RESID 192 (N): H 8.256 8.256 8.740 -0.484 RESID 193 (I): N 119.133 119.133 118.182 0.951 RESID 193 (I): HA 4.144 4.144 4.222 -0.078 RESID 193 (I): C 177.200 177.200 174.834 2.366 RESID 193 (I): CA 59.100 59.100 60.130 -1.030 RESID 193 (I): CB 37.000 37.000 39.975 -2.975 RESID 193 (I): H 7.166 7.166 7.521 -0.355 RESID 194 (N): N 121.068 121.068 124.494 -3.426 RESID 194 (N): HA 4.667 4.667 4.709 -0.042 RESID 194 (N): C 175.600 175.600 174.084 1.516 RESID 194 (N): CA 53.400 53.400 51.800 1.601 RESID 194 (N): CB 40.400 40.400 37.441 2.959 RESID 194 (N): H 8.764 8.764 8.627 0.137 RESID 195 (T): N 106.795 106.795 112.928 -6.133 RESID 195 (T): HA 4.924 4.924 4.704 0.220 RESID 195 (T): C 178.000 178.000 173.753 4.247 RESID 195 (T): CA 58.800 58.800 61.616 -2.816 RESID 195 (T): CB 73.500 73.500 71.806 1.694 RESID 195 (T): H 7.527 7.527 7.280 0.247 RESID 196 (W): N 123.744 123.744 126.704 -2.960 RESID 196 (W): HA 4.533 4.533 4.323 0.210 RESID 196 (W): C 182.300 182.300 177.909 4.391 RESID 196 (W): CA 60.100 60.100 62.139 -2.039 RESID 196 (W): CB 29.400 29.400 29.982 -0.582 RESID 196 (W): H 10.363 10.363 9.030 1.333 RESID 197 (Q): N 120.207 120.207 117.766 2.441 RESID 197 (Q): HA 4.268 4.268 4.141 0.127 RESID 197 (Q): C 180.900 180.900 177.945 2.955 RESID 197 (Q): CA 59.500 59.500 58.892 0.608 RESID 197 (Q): CB 28.500 28.500 28.036 0.464 RESID 197 (Q): H 8.550 8.550 8.896 -0.346 RESID 198 (Q): N 118.163 118.163 116.115 2.048 RESID 198 (Q): HA 4.191 4.191 4.252 -0.061 RESID 198 (Q): C 181.500 181.500 178.473 3.027 RESID 198 (Q): CA 58.500 58.500 58.313 0.187 RESID 198 (Q): CB 30.400 30.400 29.334 1.066 RESID 198 (Q): H 7.594 7.594 7.861 -0.267 RESID 199 (V): N 121.112 121.112 115.930 5.182 RESID 199 (V): HA 3.479 3.479 3.872 -0.393 RESID 199 (V): C 180.000 180.000 177.607 2.393 RESID 199 (V): CA 67.500 67.500 65.524 1.976 RESID 199 (V): CB 32.000 32.000 31.385 0.615 RESID 199 (V): H 8.116 8.116 8.097 0.019 RESID 200 (T): N 113.870 113.870 114.152 -0.282 RESID 200 (T): HA 3.904 3.904 4.321 -0.417 RESID 200 (T): C 178.900 178.900 175.999 2.901 RESID 200 (T): CA 67.000 67.000 64.766 2.234 RESID 200 (T): CB 68.500 68.500 68.402 0.098 RESID 200 (T): H 8.726 8.726 7.918 0.808 RESID 201 (A): N 124.369 124.369 124.521 -0.152 RESID 201 (A): HA 4.280 4.280 4.228 0.052 RESID 201 (A): C 182.700 182.700 178.781 3.919 RESID 201 (A): CA 55.500 55.500 54.520 0.980 RESID 201 (A): CB 17.900 17.900 17.971 -0.071 RESID 201 (A): H 7.539 7.539 7.527 0.012 RESID 202 (L): N 117.896 117.896 117.887 0.009 RESID 202 (L): HA 4.068 4.068 3.986 0.082 RESID 202 (L): C 182.200 182.200 178.453 3.747 RESID 202 (L): CA 58.100 58.100 56.894 1.206 RESID 202 (L): CB 41.800 41.800 41.300 0.500 RESID 202 (L): H 7.716 7.716 7.510 0.206 RESID 203 (A): N 121.746 121.746 120.730 1.016 RESID 203 (A): HA 4.184 4.184 4.139 0.045 RESID 203 (A): C 184.300 184.300 180.382 3.918 RESID 203 (A): CA 55.400 55.400 54.761 0.639 RESID 203 (A): CB 18.100 18.100 18.480 -0.380 RESID 203 (A): H 8.117 8.117 7.879 0.238 RESID 204 (Q): N 120.247 120.247 117.049 3.198 RESID 204 (Q): HA 4.088 4.088 4.207 -0.119 RESID 204 (Q): C 180.100 180.100 177.400 2.700 RESID 204 (Q): CA 58.900 58.900 57.469 1.431 RESID 204 (Q): CB 28.500 28.500 28.587 -0.087 RESID 204 (Q): H 8.515 8.515 7.684 0.831 RESID 205 (Q): N 116.167 116.167 116.596 -0.429 RESID 205 (Q): HA 4.290 4.290 4.400 -0.110 RESID 205 (Q): C 176.700 176.700 175.490 1.210 RESID 205 (Q): CA 55.900 55.900 54.898 1.002 RESID 205 (Q): CB 30.000 30.000 28.656 1.344 RESID 205 (Q): H 7.534 7.534 7.477 0.057 RESID 206 (K): N 113.354 113.354 115.017 -1.663 RESID 206 (K): HA 4.118 4.118 3.960 0.158 RESID 206 (K): C 178.700 178.700 176.540 2.160 RESID 206 (K): CA 57.500 57.500 57.648 -0.148 RESID 206 (K): CB 28.300 28.300 29.663 -1.363 RESID 206 (K): H 7.957 7.957 7.596 0.361 RESID 207 (L): N 116.944 116.944 116.614 0.330 RESID 207 (L): HA 4.423 4.423 4.247 0.176 RESID 207 (L): C 180.000 180.000 177.022 2.978 RESID 207 (L): CA 55.300 55.300 56.231 -0.931 RESID 207 (L): CB 42.500 42.500 42.824 -0.324 RESID 207 (L): H 8.016 8.016 7.849 0.167 RESID 208 (L): N 117.793 117.793 119.241 -1.448 RESID 208 (L): HA 4.922 4.922 4.399 0.523 RESID 208 (L): C 179.000 179.000 176.488 2.512 RESID 208 (L): CA 53.400 53.400 54.039 -0.639 RESID 208 (L): CB 44.500 44.500 42.844 1.656 RESID 208 (L): H 7.109 7.109 7.404 -0.295 RESID 209 (T): N 115.695 115.695 117.163 -1.468 RESID 209 (T): HA 4.623 4.623 4.719 -0.096 RESID 209 (T): CA 60.700 60.700 59.386 1.314 RESID 209 (T): CB 69.000 69.000 68.975 0.025 RESID 209 (T): H 9.460 9.460 8.820 0.640 RESID 210 (P): HA 4.275 4.275 4.163 0.112 RESID 210 (P): C 181.700 181.700 178.417 3.283 RESID 210 (P): CA 66.000 66.000 65.606 0.394 RESID 210 (P): CB 31.600 31.600 31.660 -0.060 RESID 211 (Q): N 116.837 116.837 115.967 0.870 RESID 211 (Q): HA 4.119 4.119 4.112 0.007 RESID 211 (Q): C 181.500 181.500 178.456 3.044 RESID 211 (Q): CA 59.800 59.800 58.935 0.865 RESID 211 (Q): CB 28.100 28.100 27.726 0.374 RESID 211 (Q): H 8.229 8.229 8.478 -0.249 RESID 212 (D): N 123.621 123.621 120.601 3.020 RESID 212 (D): HA 4.353 4.353 4.454 -0.101 RESID 212 (D): C 181.100 181.100 178.423 2.677 RESID 212 (D): CA 57.900 57.900 57.131 0.769 RESID 212 (D): CB 41.700 41.700 40.797 0.903 RESID 212 (D): H 7.957 7.957 7.934 0.023 RESID 213 (M): N 117.263 117.263 117.855 -0.592 RESID 213 (M): HA 4.380 4.380 4.280 0.100 RESID 213 (M): C 181.000 181.000 178.307 2.693 RESID 213 (M): CA 57.100 57.100 58.948 -1.848 RESID 213 (M): CB 31.200 31.200 32.448 -1.248 RESID 213 (M): H 8.314 8.314 8.101 0.213 RESID 214 (E): N 120.570 120.570 120.085 0.485 RESID 214 (E): HA 4.085 4.085 4.128 -0.043 RESID 214 (E): C 181.700 181.700 178.193 3.507 RESID 214 (E): CA 59.500 59.500 58.602 0.898 RESID 214 (E): CB 29.300 29.300 29.851 -0.551 RESID 214 (E): H 8.039 8.039 7.828 0.211 RESID 215 (A): N 121.915 121.915 120.766 1.149 RESID 215 (A): HA 4.361 4.361 4.223 0.138 RESID 215 (A): C 182.800 182.800 179.558 3.242 RESID 215 (A): CA 55.100 55.100 54.310 0.789 RESID 215 (A): CB 18.500 18.500 18.685 -0.185 RESID 215 (A): H 7.571 7.571 7.470 0.101 RESID 216 (A): N 120.749 120.749 120.732 0.017 RESID 216 (A): HA 4.137 4.137 4.061 0.076 RESID 216 (A): C 180.800 180.800 178.673 2.127 RESID 216 (A): CA 55.700 55.700 54.663 1.036 RESID 216 (A): CB 18.100 18.100 18.493 -0.393 RESID 216 (A): H 8.728 8.728 7.912 0.816 RESID 217 (K): N 117.415 117.415 118.420 -1.005 RESID 217 (K): HA 3.700 3.700 3.991 -0.291 RESID 217 (K): C 181.300 181.300 179.137 2.163 RESID 217 (K): CA 60.200 60.200 59.696 0.504 RESID 217 (K): CB 32.600 32.600 32.114 0.486 RESID 217 (K): H 8.292 8.292 7.598 0.694 RESID 218 (Q): N 118.499 118.499 118.035 0.464 RESID 218 (Q): HA 4.171 4.171 4.141 0.030 RESID 218 (Q): C 181.500 181.500 178.191 3.309 RESID 218 (Q): CA 59.200 59.200 58.613 0.587 RESID 218 (Q): CB 29.400 29.400 28.749 0.651 RESID 218 (Q): H 7.401 7.401 7.718 -0.317 RESID 219 (V): N 119.685 119.685 120.476 -0.791 RESID 219 (V): HA 3.746 3.746 3.757 -0.011 RESID 219 (V): C 179.400 179.400 177.899 1.501 RESID 219 (V): CA 66.800 66.800 66.415 0.385 RESID 219 (V): CB 31.900 31.900 31.345 0.555 RESID 219 (V): H 8.036 8.036 7.615 0.421 RESID 220 (Y): N 123.794 123.794 120.905 2.889 RESID 220 (Y): HA 3.725 3.725 4.394 -0.669 RESID 220 (Y): C 179.300 179.300 178.028 1.272 RESID 220 (Y): CA 62.200 62.200 62.199 0.001 RESID 220 (Y): CB 38.000 38.000 38.297 -0.297 RESID 220 (Y): H 8.802 8.802 7.877 0.925 RESID 221 (K): N 117.772 117.772 119.513 -1.741 RESID 221 (K): HA 3.864 3.864 4.377 -0.513 RESID 221 (K): C 181.700 181.700 179.306 2.394 RESID 221 (K): CA 59.800 59.800 59.337 0.463 RESID 221 (K): CB 32.200 32.200 32.570 -0.370 RESID 221 (K): H 7.452 7.452 7.670 -0.218 RESID 222 (I): N 119.985 119.985 119.093 0.892 RESID 222 (I): HA 3.757 3.757 3.742 0.015 RESID 222 (I): C 180.700 180.700 177.519 3.181 RESID 222 (I): CA 65.000 65.000 64.782 0.218 RESID 222 (I): CB 38.200 38.200 37.812 0.388 RESID 222 (I): H 7.673 7.673 7.929 -0.256 RESID 223 (H): N 121.506 121.506 120.188 1.318 RESID 223 (H): HA 4.343 4.343 4.088 0.255 RESID 223 (H): C 179.400 179.400 177.427 1.973 RESID 223 (H): CA 57.500 57.500 59.777 -2.277 RESID 223 (H): CB 32.800 32.800 30.448 2.352 RESID 223 (H): H 8.943 8.943 8.449 0.494 RESID 224 (Q): N 117.421 117.421 117.277 0.144 RESID 224 (Q): HA 3.720 3.720 3.918 -0.199 RESID 224 (Q): C 180.200 180.200 178.412 1.788 RESID 224 (Q): CA 59.800 59.800 58.552 1.248 RESID 224 (Q): CB 29.500 29.500 28.116 1.384 RESID 224 (Q): H 8.526 8.526 8.112 0.414 RESID 225 (Q): N 117.385 117.385 119.923 -2.538 RESID 225 (Q): HA 4.017 4.017 4.141 -0.124 RESID 225 (Q): C 181.100 181.100 178.833 2.267 RESID 225 (Q): CA 59.200 59.200 58.601 0.599 RESID 225 (Q): CB 28.400 28.400 28.712 -0.312 RESID 225 (Q): H 7.673 7.673 7.568 0.105 RESID 226 (L): N 120.608 120.608 120.788 -0.180 RESID 226 (L): HA 4.126 4.126 4.119 0.007 RESID 226 (L): C 182.700 182.700 178.958 3.742 RESID 226 (L): CA 58.200 58.200 57.836 0.364 RESID 226 (L): CB 42.000 42.000 41.992 0.007 RESID 226 (L): H 8.227 8.227 7.793 0.434 RESID 227 (L): N 120.607 120.607 119.837 0.770 RESID 227 (L): HA 4.108 4.108 3.932 0.176 RESID 227 (L): C 181.900 181.900 179.132 2.768 RESID 227 (L): CA 57.700 57.700 57.904 -0.204 RESID 227 (L): CB 41.900 41.900 41.758 0.142 RESID 227 (L): H 8.273 8.273 7.809 0.464 RESID 228 (F): N 119.975 119.975 119.247 0.728 RESID 228 (F): HA 4.315 4.315 3.998 0.317 RESID 228 (F): C 180.100 180.100 177.185 2.915 RESID 228 (F): CA 60.200 60.200 62.023 -1.823 RESID 228 (F): CB 39.000 39.000 39.150 -0.150 RESID 228 (F): H 8.469 8.469 7.931 0.538 RESID 229 (K): N 119.148 119.148 118.680 0.468 RESID 229 (K): HA 4.012 4.012 3.923 0.089 RESID 229 (K): C 180.400 180.400 178.659 1.741 RESID 229 (K): CA 58.800 58.800 59.711 -0.911 RESID 229 (K): CB 32.300 32.300 32.267 0.033 RESID 229 (K): H 8.143 8.143 7.702 0.441 RESID 230 (A): N 121.483 121.483 121.309 0.174 RESID 230 (A): HA 4.224 4.224 4.465 -0.241 RESID 230 (A): C 181.600 181.600 179.692 1.908 RESID 230 (A): CA 54.200 54.200 54.514 -0.313 RESID 230 (A): CB 18.500 18.500 18.434 0.066 RESID 230 (A): H 7.886 7.886 8.002 -0.116 RESID 231 (R): N 118.073 118.073 117.702 0.371 RESID 231 (R): HA 4.189 4.189 4.075 0.114 RESID 231 (R): C 179.900 179.900 177.491 2.409 RESID 231 (R): CA 57.600 57.600 57.906 -0.306 RESID 231 (R): CB 30.100 30.100 29.772 0.328 RESID 231 (R): H 7.849 7.849 7.557 0.292 RESID 232 (L): N 120.575 120.575 117.279 3.296 RESID 232 (L): HA 4.181 4.181 4.150 0.031 RESID 232 (L): C 180.600 180.600 177.775 2.825 RESID 232 (L): CA 56.400 56.400 55.734 0.666 RESID 232 (L): CB 42.000 42.000 41.831 0.169 RESID 232 (L): H 7.847 7.847 7.411 0.436 RESID 233 (Q): N 118.890 118.890 117.034 1.856 RESID 233 (Q): HA 4.220 4.220 4.565 -0.345 RESID 233 (Q): C 179.100 179.100 176.060 3.040 RESID 233 (Q): CA 56.900 56.900 54.300 2.599 RESID 233 (Q): CB 29.000 29.000 28.772 0.228 RESID 233 (Q): H 8.008 8.008 8.367 -0.359 RESID 234 (Q): N 119.836 119.836 122.465 -2.629 RESID 234 (Q): HA 4.263 4.263 4.289 -0.026 RESID 234 (Q): C 178.700 178.700 176.575 2.125 RESID 234 (Q): CA 56.700 56.700 57.475 -0.775 RESID 234 (Q): CB 29.100 29.100 29.367 -0.267 RESID 234 (Q): H 8.078 8.078 8.664 -0.586 RESID 235 (Q): N 120.341 120.341 118.277 2.064 RESID 235 (Q): HA 4.288 4.288 4.524 -0.236 RESID 235 (Q): C 178.400 178.400 175.394 3.006 RESID 235 (Q): CA 56.400 56.400 55.204 1.196 RESID 235 (Q): CB 29.300 29.300 29.521 -0.221 RESID 235 (Q): H 8.226 8.226 8.281 -0.055 RESID 236 (Q): N 120.708 120.708 121.073 -0.365 RESID 236 (Q): HA 4.316 4.316 4.491 -0.175 RESID 236 (Q): C 177.800 177.800 176.017 1.783 RESID 236 (Q): CA 55.900 55.900 55.382 0.518 RESID 236 (Q): CB 29.500 29.500 30.404 -0.904 RESID 236 (Q): H 8.253 8.253 8.477 -0.224 RESID 237 (A): N 125.698 125.698 128.090 -2.392 RESID 237 (A): HA 4.336 4.336 4.325 0.011 RESID 237 (A): C 179.000 179.000 177.829 1.171 RESID 237 (A): CA 52.800 52.800 53.247 -0.447 RESID 237 (A): CB 19.300 19.300 19.325 -0.025 RESID 237 (A): H 8.237 8.237 8.691 -0.454 N HA C CA CB H RESID 160 (R): -0.133 -0.203 2.763 -0.102 0.216 0.105 RESID 161 (Q): 0.728 -0.124 2.359 0.441 -0.653 0.115 RESID 162 (L): 2.968 0.451 4.115 0.058 1.383 -0.124 RESID 163 (T): -4.843 0.226 ----- -1.448 -1.838 -0.086 RESID 164 (P): ----- -0.047 3.189 1.024 -0.240 ----- RESID 165 (Q): -1.990 0.096 2.988 0.438 -0.096 0.647 RESID 166 (Q): 2.045 -0.166 1.935 0.263 0.483 0.111 RESID 167 (Q): 0.331 -0.207 1.595 -0.093 0.619 1.209 RESID 168 (Q): -0.028 -0.030 2.303 0.404 0.073 0.027 RESID 169 (L): 4.758 -0.240 2.538 0.366 -0.028 0.117 RESID 170 (V): 0.906 -0.104 2.808 0.941 0.491 0.503 RESID 171 (N): 1.901 -0.082 3.243 0.410 -1.100 0.219 RESID 172 (Q): 3.350 -0.012 4.044 0.779 0.375 0.736 RESID 173 (M): 2.078 -0.174 3.131 2.516 -1.068 0.923 RESID 174 (K): -4.297 0.161 0.798 -2.788 0.015 0.474 RESID 175 (V): 18.951 0.236 3.310 -0.963 1.994 -0.543 RESID 176 (A): -0.790 -0.299 ----- 0.879 -2.303 -0.395 RESID 177 (P): ----- -0.205 4.318 0.663 -1.496 ----- RESID 178 (I): 6.090 -0.076 ----- 0.107 2.003 0.627 RESID 179 (P): ----- 0.009 3.683 0.371 0.223 ----- RESID 180 (K): 3.800 -0.036 1.357 0.182 0.176 0.380 RESID 181 (Q): -1.765 -0.149 1.403 0.277 -0.950 0.495 RESID 182 (L): -1.592 -0.011 1.696 0.845 -1.608 -0.144 RESID 183 (L): 0.010 -0.191 2.373 0.188 1.023 -0.257 RESID 184 (Q): -4.622 -0.070 1.534 -0.253 0.183 -0.372 RESID 185 (R): -1.454 -0.080 1.158 -0.085 -0.553 -0.120 RESID 186 (I): -0.319 -0.092 ----- 0.370 -0.091 0.336 RESID 187 (P): ----- -0.294 1.946 1.919 -0.091 ----- RESID 188 (N): -5.779 -0.132 3.443 -0.265 -0.777 -0.194 RESID 189 (I): -2.211 -0.019 ----- -0.620 -2.186 -0.163 RESID 190 (P): ----- -0.215 ----- 0.876 -0.568 ----- RESID 191 (P): ----- 0.125 1.591 -0.487 0.002 ----- RESID 192 (N): -0.944 0.050 2.696 -0.432 -1.074 -0.484 RESID 193 (I): 0.951 -0.078 2.366 -1.030 -2.975 -0.355 RESID 194 (N): -3.426 -0.042 1.516 1.601 2.959 0.137 RESID 195 (T): -6.133 0.220 4.247 -2.816 1.694 0.247 RESID 196 (W): -2.960 0.210 4.391 -2.039 -0.582 1.333 RESID 197 (Q): 2.441 0.127 2.955 0.608 0.464 -0.346 RESID 198 (Q): 2.048 -0.061 3.027 0.187 1.066 -0.267 RESID 199 (V): 5.182 -0.393 2.393 1.976 0.615 0.019 RESID 200 (T): -0.282 -0.417 2.901 2.234 0.098 0.808 RESID 201 (A): -0.152 0.052 3.919 0.980 -0.071 0.012 RESID 202 (L): 0.009 0.082 3.747 1.206 0.500 0.206 RESID 203 (A): 1.016 0.045 3.918 0.639 -0.380 0.238 RESID 204 (Q): 3.198 -0.119 2.700 1.431 -0.087 0.831 RESID 205 (Q): -0.429 -0.110 1.210 1.002 1.344 0.057 RESID 206 (K): -1.663 0.158 2.160 -0.148 -1.363 0.361 RESID 207 (L): 0.330 0.176 2.978 -0.931 -0.324 0.167 RESID 208 (L): -1.448 0.523 2.512 -0.639 1.656 -0.295 RESID 209 (T): -1.468 -0.096 ----- 1.314 0.025 0.640 RESID 210 (P): ----- 0.112 3.283 0.394 -0.060 ----- RESID 211 (Q): 0.870 0.007 3.044 0.865 0.374 -0.249 RESID 212 (D): 3.020 -0.101 2.677 0.769 0.903 0.023 RESID 213 (M): -0.592 0.100 2.693 -1.848 -1.248 0.213 RESID 214 (E): 0.485 -0.043 3.507 0.898 -0.551 0.211 RESID 215 (A): 1.149 0.138 3.242 0.789 -0.185 0.101 RESID 216 (A): 0.017 0.076 2.127 1.036 -0.393 0.816 RESID 217 (K): -1.005 -0.291 2.163 0.504 0.486 0.694 RESID 218 (Q): 0.464 0.030 3.309 0.587 0.651 -0.317 RESID 219 (V): -0.791 -0.011 1.501 0.385 0.555 0.421 RESID 220 (Y): 2.889 -0.669 1.272 0.001 -0.297 0.925 RESID 221 (K): -1.741 -0.513 2.394 0.463 -0.370 -0.218 RESID 222 (I): 0.892 0.015 3.181 0.218 0.388 -0.256 RESID 223 (H): 1.318 0.255 1.973 -2.277 2.352 0.494 RESID 224 (Q): 0.144 -0.199 1.788 1.248 1.384 0.414 RESID 225 (Q): -2.538 -0.124 2.267 0.599 -0.312 0.105 RESID 226 (L): -0.180 0.007 3.742 0.364 0.007 0.434 RESID 227 (L): 0.770 0.176 2.768 -0.204 0.142 0.464 RESID 228 (F): 0.728 0.317 2.915 -1.823 -0.150 0.538 RESID 229 (K): 0.468 0.089 1.741 -0.911 0.033 0.441 RESID 230 (A): 0.174 -0.241 1.908 -0.313 0.066 -0.116 RESID 231 (R): 0.371 0.114 2.409 -0.306 0.328 0.292 RESID 232 (L): 3.296 0.031 2.825 0.666 0.169 0.436 RESID 233 (Q): 1.856 -0.345 3.040 2.599 0.228 -0.359 RESID 234 (Q): -2.629 -0.026 2.125 -0.775 -0.267 -0.586 RESID 235 (Q): 2.064 -0.236 3.006 1.196 -0.221 -0.055 RESID 236 (Q): -0.365 -0.175 1.783 0.518 -0.904 -0.224 RESID 237 (A): -2.392 0.011 1.171 -0.447 -0.025 -0.454 DATA CS_STAT_INFO N RMS: 3.279 ppm Count: 71 Average Difference: -0.325 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 79 Average Difference: 0.043 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 2.749 ppm Count: 72 Average Difference: -2.612 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 79 Average Difference: -0.222 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 79 Average Difference: -0.001 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 71 Average Difference: -0.171 +/- 0.429 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.396 -0.043 RESID 159 (R): C 178.200 178.200 176.017 2.183 RESID 159 (R): CA 56.300 56.300 57.572 -1.272 RESID 159 (R): CB 30.900 30.900 30.864 0.035 RESID 160 (R): N 123.623 123.623 120.074 3.549 RESID 160 (R): HA 4.306 4.306 4.498 -0.192 RESID 160 (R): C 178.000 178.000 175.250 2.750 RESID 160 (R): CA 56.100 56.100 55.662 0.438 RESID 160 (R): CB 31.000 31.000 30.734 0.266 RESID 160 (R): H 8.558 8.558 8.034 0.524 RESID 161 (Q): N 122.962 122.962 121.829 1.133 RESID 161 (Q): HA 4.355 4.355 4.587 -0.232 RESID 161 (Q): C 177.900 177.900 174.645 3.255 RESID 161 (Q): CA 55.500 55.500 53.916 1.583 RESID 161 (Q): CB 29.600 29.600 31.048 -1.448 RESID 161 (Q): H 8.515 8.515 8.482 0.033 RESID 162 (L): N 124.755 124.755 122.680 2.075 RESID 162 (L): HA 4.577 4.577 4.435 0.142 RESID 162 (L): C 180.500 180.500 176.657 3.843 RESID 162 (L): CA 54.700 54.700 54.307 0.393 RESID 162 (L): CB 42.900 42.900 39.892 3.009 RESID 162 (L): H 8.480 8.480 8.643 -0.163 RESID 163 (T): N 114.727 114.727 113.667 1.060 RESID 163 (T): HA 4.596 4.596 4.665 -0.069 RESID 163 (T): CA 60.200 60.200 59.075 1.125 RESID 163 (T): CB 68.200 68.200 69.889 -1.689 RESID 163 (T): H 8.623 8.623 7.884 0.739 RESID 164 (P): HA 4.263 4.263 4.128 0.135 RESID 164 (P): C 181.600 181.600 178.904 2.696 RESID 164 (P): CA 65.900 65.900 65.691 0.210 RESID 164 (P): CB 31.600 31.600 31.796 -0.196 RESID 165 (Q): N 116.429 116.429 116.782 -0.353 RESID 165 (Q): HA 4.063 4.063 4.167 -0.104 RESID 165 (Q): C 181.300 181.300 178.666 2.634 RESID 165 (Q): CA 59.500 59.500 58.821 0.680 RESID 165 (Q): CB 28.300 28.300 28.387 -0.087 RESID 165 (Q): H 8.439 8.439 8.453 -0.014 RESID 166 (Q): N 120.164 120.164 119.487 0.677 RESID 166 (Q): HA 3.948 3.948 4.075 -0.127 RESID 166 (Q): C 180.600 180.600 178.484 2.116 RESID 166 (Q): CA 58.700 58.700 58.642 0.058 RESID 166 (Q): CB 29.300 29.300 28.729 0.571 RESID 166 (Q): H 7.760 7.760 7.881 -0.121 RESID 167 (Q): N 119.164 119.164 119.350 -0.186 RESID 167 (Q): HA 3.860 3.860 3.967 -0.107 RESID 167 (Q): C 180.300 180.300 178.656 1.644 RESID 167 (Q): CA 58.600 58.600 59.401 -0.801 RESID 167 (Q): CB 29.000 29.000 28.539 0.461 RESID 167 (Q): H 8.787 8.787 8.676 0.111 RESID 168 (Q): N 118.139 118.139 117.128 1.011 RESID 168 (Q): HA 4.111 4.111 4.241 -0.130 RESID 168 (Q): C 180.600 180.600 178.316 2.284 RESID 168 (Q): CA 58.900 58.900 57.763 1.137 RESID 168 (Q): CB 28.500 28.500 28.360 0.140 RESID 168 (Q): H 7.987 7.987 7.936 0.051 RESID 169 (L): N 120.649 120.649 120.850 -0.201 RESID 169 (L): HA 4.138 4.138 4.116 0.022 RESID 169 (L): C 181.300 181.300 178.987 2.313 RESID 169 (L): CA 58.100 58.100 57.703 0.397 RESID 169 (L): CB 41.600 41.600 41.848 -0.248 RESID 169 (L): H 7.457 7.457 7.253 0.204 RESID 170 (V): N 119.772 119.772 117.688 2.084 RESID 170 (V): HA 3.570 3.570 3.728 -0.158 RESID 170 (V): C 180.700 180.700 178.091 2.609 RESID 170 (V): CA 66.700 66.700 65.109 1.591 RESID 170 (V): CB 31.700 31.700 31.063 0.637 RESID 170 (V): H 8.101 8.101 8.263 -0.162 RESID 171 (N): N 118.278 118.278 117.202 1.076 RESID 171 (N): HA 4.454 4.454 4.405 0.049 RESID 171 (N): C 180.800 180.800 177.677 3.123 RESID 171 (N): CA 56.000 56.000 56.144 -0.144 RESID 171 (N): CB 37.600 37.600 38.615 -1.016 RESID 171 (N): H 8.253 8.253 7.784 0.469 RESID 172 (Q): N 120.079 120.079 117.329 2.750 RESID 172 (Q): HA 4.152 4.152 4.291 -0.139 RESID 172 (Q): C 181.100 181.100 177.280 3.820 RESID 172 (Q): CA 58.600 58.600 57.636 0.964 RESID 172 (Q): CB 28.800 28.800 29.022 -0.222 RESID 172 (Q): H 8.112 8.112 7.585 0.527 RESID 173 (M): N 118.323 118.323 117.343 0.980 RESID 173 (M): HA 4.266 4.266 4.332 -0.066 RESID 173 (M): C 180.300 180.300 177.609 2.691 RESID 173 (M): CA 57.300 57.300 56.884 0.416 RESID 173 (M): CB 31.400 31.400 32.520 -1.120 RESID 173 (M): H 8.371 8.371 7.403 0.968 RESID 174 (K): N 117.179 117.179 119.562 -2.383 RESID 174 (K): HA 4.450 4.450 4.093 0.357 RESID 174 (K): C 178.400 178.400 177.849 0.551 RESID 174 (K): CA 55.800 55.800 58.996 -3.196 RESID 174 (K): CB 33.600 33.600 32.931 0.669 RESID 174 (K): H 7.798 7.798 7.587 0.211 RESID 175 (V): N 135.773 135.773 118.056 17.717 RESID 175 (V): HA 4.674 4.674 4.205 0.469 RESID 175 (V): C 177.700 177.700 174.240 3.460 RESID 175 (V): CA 60.100 60.100 61.436 -1.336 RESID 175 (V): CB 33.200 33.200 29.319 3.881 RESID 175 (V): H 6.894 6.894 8.210 -1.316 RESID 176 (A): N 127.267 127.267 130.901 -3.634 RESID 176 (A): HA 4.653 4.653 4.973 -0.320 RESID 176 (A): CA 50.200 50.200 49.546 0.654 RESID 176 (A): CB 18.800 18.800 21.201 -2.401 RESID 176 (A): H 7.508 7.508 7.870 -0.362 RESID 177 (P): HA 4.439 4.439 5.216 -0.777 RESID 177 (P): C 179.700 179.700 175.872 3.828 RESID 177 (P): CA 62.900 62.900 61.855 1.045 RESID 177 (P): CB 31.400 31.400 32.833 -1.433 RESID 178 (I): N 128.957 128.957 121.834 7.123 RESID 178 (I): HA 3.571 3.571 3.800 -0.229 RESID 178 (I): CA 59.700 59.700 58.615 1.085 RESID 178 (I): CB 39.300 39.300 37.389 1.911 RESID 178 (I): H 8.659 8.659 8.069 0.590 RESID 179 (P): HA 4.298 4.298 4.421 -0.123 RESID 179 (P): C 180.600 180.600 177.375 3.225 RESID 179 (P): CA 62.900 62.900 62.046 0.854 RESID 179 (P): CB 32.600 32.600 32.548 0.052 RESID 180 (K): N 126.052 126.052 121.824 4.228 RESID 180 (K): HA 3.848 3.848 3.950 -0.102 RESID 180 (K): C 180.300 180.300 178.994 1.306 RESID 180 (K): CA 60.200 60.200 59.938 0.262 RESID 180 (K): CB 32.400 32.400 31.815 0.585 RESID 180 (K): H 8.871 8.871 8.664 0.207 RESID 181 (Q): N 115.658 115.658 117.851 -2.193 RESID 181 (Q): HA 4.102 4.102 4.120 -0.018 RESID 181 (Q): C 179.000 179.000 178.303 0.697 RESID 181 (Q): CA 58.600 58.600 58.988 -0.388 RESID 181 (Q): CB 27.400 27.400 28.047 -0.647 RESID 181 (Q): H 9.038 9.038 8.726 0.312 RESID 182 (L): N 117.088 117.088 119.473 -2.385 RESID 182 (L): HA 4.231 4.231 4.199 0.032 RESID 182 (L): C 180.300 180.300 179.147 1.153 RESID 182 (L): CA 56.600 56.600 56.496 0.104 RESID 182 (L): CB 40.900 40.900 42.042 -1.142 RESID 182 (L): H 7.309 7.309 7.617 -0.308 RESID 183 (L): N 120.917 120.917 121.398 -0.481 RESID 183 (L): HA 3.699 3.699 3.887 -0.188 RESID 183 (L): C 181.300 181.300 179.147 2.153 RESID 183 (L): CA 57.900 57.900 57.770 0.130 RESID 183 (L): CB 42.400 42.400 41.622 0.778 RESID 183 (L): H 7.842 7.842 8.357 -0.515 RESID 184 (Q): N 112.112 112.112 116.527 -4.415 RESID 184 (Q): HA 4.082 4.082 4.191 -0.109 RESID 184 (Q): C 178.800 178.800 177.239 1.561 RESID 184 (Q): CA 57.300 57.300 57.020 0.280 RESID 184 (Q): CB 28.500 28.500 27.687 0.813 RESID 184 (Q): H 7.505 7.505 8.015 -0.510 RESID 185 (R): N 116.659 116.659 117.688 -1.029 RESID 185 (R): HA 4.187 4.187 4.369 -0.182 RESID 185 (R): C 177.900 177.900 176.249 1.651 RESID 185 (R): CA 56.600 56.600 56.481 0.119 RESID 185 (R): CB 30.700 30.700 31.219 -0.519 RESID 185 (R): H 7.488 7.488 7.500 -0.012 RESID 186 (I): N 121.078 121.078 122.116 -1.038 RESID 186 (I): HA 4.352 4.352 4.519 -0.167 RESID 186 (I): CA 59.300 59.300 58.725 0.575 RESID 186 (I): CB 37.800 37.800 37.948 -0.148 RESID 186 (I): H 7.630 7.630 7.471 0.159 RESID 187 (P): HA 4.256 4.256 4.724 -0.468 RESID 187 (P): C 178.500 178.500 177.002 1.498 RESID 187 (P): CA 64.100 64.100 62.008 2.092 RESID 187 (P): CB 32.400 32.400 32.550 -0.150 RESID 188 (N): N 110.335 110.335 115.633 -5.298 RESID 188 (N): HA 4.398 4.398 4.483 -0.085 RESID 188 (N): C 177.500 177.500 173.859 3.641 RESID 188 (N): CA 54.400 54.400 54.169 0.231 RESID 188 (N): CB 37.700 37.700 37.720 -0.020 RESID 188 (N): H 8.464 8.464 8.952 -0.488 RESID 189 (I): N 117.608 117.608 114.277 3.331 RESID 189 (I): HA 4.416 4.416 4.603 -0.187 RESID 189 (I): CA 58.100 58.100 58.045 0.055 RESID 189 (I): CB 38.600 38.600 41.149 -2.549 RESID 189 (I): H 7.325 7.325 7.273 0.052 RESID 190 (P): HA 4.749 4.749 4.985 -0.236 RESID 190 (P): CA 61.700 61.700 61.296 0.404 RESID 190 (P): CB 31.000 31.000 31.273 -0.273 RESID 191 (P): HA 4.391 4.391 4.308 0.083 RESID 191 (P): C 178.600 178.600 177.232 1.368 RESID 191 (P): CA 63.700 63.700 64.183 -0.483 RESID 191 (P): CB 32.000 32.000 32.272 -0.272 RESID 192 (N): N 112.827 112.827 114.414 -1.587 RESID 192 (N): HA 4.456 4.456 4.513 -0.057 RESID 192 (N): C 176.500 176.500 173.664 2.836 RESID 192 (N): CA 53.700 53.700 54.038 -0.338 RESID 192 (N): CB 37.300 37.300 38.744 -1.444 RESID 192 (N): H 8.256 8.256 8.804 -0.548 RESID 193 (I): N 119.133 119.133 112.584 6.549 RESID 193 (I): HA 4.144 4.144 4.477 -0.333 RESID 193 (I): C 177.200 177.200 174.297 2.903 RESID 193 (I): CA 59.100 59.100 59.726 -0.626 RESID 193 (I): CB 37.000 37.000 40.478 -3.478 RESID 193 (I): H 7.166 7.166 7.333 -0.167 RESID 194 (N): N 121.068 121.068 116.317 4.751 RESID 194 (N): HA 4.667 4.667 4.751 -0.084 RESID 194 (N): C 175.600 175.600 174.756 0.844 RESID 194 (N): CA 53.400 53.400 53.399 0.001 RESID 194 (N): CB 40.400 40.400 40.411 -0.011 RESID 194 (N): H 8.764 8.764 8.496 0.268 RESID 195 (T): N 106.795 106.795 116.125 -9.330 RESID 195 (T): HA 4.924 4.924 4.404 0.520 RESID 195 (T): C 178.000 178.000 175.246 2.754 RESID 195 (T): CA 58.800 58.800 63.082 -4.282 RESID 195 (T): CB 73.500 73.500 69.010 4.490 RESID 195 (T): H 7.527 7.527 7.885 -0.358 RESID 196 (W): N 123.744 123.744 127.804 -4.060 RESID 196 (W): HA 4.533 4.533 4.220 0.313 RESID 196 (W): C 182.300 182.300 178.549 3.751 RESID 196 (W): CA 60.100 60.100 62.178 -2.078 RESID 196 (W): CB 29.400 29.400 29.442 -0.042 RESID 196 (W): H 10.363 10.363 9.072 1.291 RESID 197 (Q): N 120.207 120.207 115.378 4.829 RESID 197 (Q): HA 4.268 4.268 4.116 0.152 RESID 197 (Q): C 180.900 180.900 178.023 2.877 RESID 197 (Q): CA 59.500 59.500 59.050 0.450 RESID 197 (Q): CB 28.500 28.500 27.896 0.604 RESID 197 (Q): H 8.550 8.550 8.744 -0.194 RESID 198 (Q): N 118.163 118.163 116.954 1.209 RESID 198 (Q): HA 4.191 4.191 4.292 -0.101 RESID 198 (Q): C 181.500 181.500 178.224 3.276 RESID 198 (Q): CA 58.500 58.500 57.685 0.815 RESID 198 (Q): CB 30.400 30.400 29.376 1.024 RESID 198 (Q): H 7.594 7.594 7.748 -0.154 RESID 199 (V): N 121.112 121.112 119.338 1.774 RESID 199 (V): HA 3.479 3.479 3.816 -0.337 RESID 199 (V): C 180.000 180.000 177.813 2.187 RESID 199 (V): CA 67.500 67.500 65.761 1.739 RESID 199 (V): CB 32.000 32.000 31.524 0.476 RESID 199 (V): H 8.116 8.116 8.112 0.004 RESID 200 (T): N 113.870 113.870 114.065 -0.195 RESID 200 (T): HA 3.904 3.904 4.324 -0.420 RESID 200 (T): C 178.900 178.900 175.977 2.923 RESID 200 (T): CA 67.000 67.000 64.839 2.161 RESID 200 (T): CB 68.500 68.500 68.538 -0.038 RESID 200 (T): H 8.726 8.726 8.108 0.618 RESID 201 (A): N 124.369 124.369 125.319 -0.950 RESID 201 (A): HA 4.280 4.280 4.309 -0.029 RESID 201 (A): C 182.700 182.700 179.410 3.290 RESID 201 (A): CA 55.500 55.500 54.870 0.630 RESID 201 (A): CB 17.900 17.900 18.042 -0.142 RESID 201 (A): H 7.539 7.539 7.503 0.036 RESID 202 (L): N 117.896 117.896 116.288 1.608 RESID 202 (L): HA 4.068 4.068 4.584 -0.516 RESID 202 (L): C 182.200 182.200 178.866 3.334 RESID 202 (L): CA 58.100 58.100 57.085 1.015 RESID 202 (L): CB 41.800 41.800 40.992 0.808 RESID 202 (L): H 7.716 7.716 7.609 0.107 RESID 203 (A): N 121.746 121.746 121.639 0.107 RESID 203 (A): HA 4.184 4.184 4.173 0.011 RESID 203 (A): C 184.300 184.300 179.451 4.849 RESID 203 (A): CA 55.400 55.400 54.520 0.880 RESID 203 (A): CB 18.100 18.100 18.210 -0.111 RESID 203 (A): H 8.117 8.117 7.891 0.226 RESID 204 (Q): N 120.247 120.247 118.269 1.978 RESID 204 (Q): HA 4.088 4.088 4.116 -0.028 RESID 204 (Q): C 180.100 180.100 177.503 2.597 RESID 204 (Q): CA 58.900 58.900 57.756 1.144 RESID 204 (Q): CB 28.500 28.500 28.558 -0.058 RESID 204 (Q): H 8.515 8.515 7.738 0.777 RESID 205 (Q): N 116.167 116.167 117.025 -0.858 RESID 205 (Q): HA 4.290 4.290 4.318 -0.028 RESID 205 (Q): C 176.700 176.700 175.001 1.699 RESID 205 (Q): CA 55.900 55.900 55.617 0.283 RESID 205 (Q): CB 30.000 30.000 28.886 1.115 RESID 205 (Q): H 7.534 7.534 7.370 0.164 RESID 206 (K): N 113.354 113.354 115.562 -2.208 RESID 206 (K): HA 4.118 4.118 4.008 0.110 RESID 206 (K): C 178.700 178.700 176.079 2.621 RESID 206 (K): CA 57.500 57.500 57.321 0.179 RESID 206 (K): CB 28.300 28.300 29.366 -1.066 RESID 206 (K): H 7.957 7.957 7.798 0.159 RESID 207 (L): N 116.944 116.944 116.687 0.257 RESID 207 (L): HA 4.423 4.423 4.384 0.039 RESID 207 (L): C 180.000 180.000 176.269 3.731 RESID 207 (L): CA 55.300 55.300 54.414 0.886 RESID 207 (L): CB 42.500 42.500 42.300 0.200 RESID 207 (L): H 8.016 8.016 7.850 0.166 RESID 208 (L): N 117.793 117.793 122.436 -4.643 RESID 208 (L): HA 4.922 4.922 4.502 0.420 RESID 208 (L): C 179.000 179.000 176.147 2.853 RESID 208 (L): CA 53.400 53.400 53.905 -0.505 RESID 208 (L): CB 44.500 44.500 42.255 2.245 RESID 208 (L): H 7.109 7.109 7.767 -0.658 RESID 209 (T): N 115.695 115.695 119.236 -3.541 RESID 209 (T): HA 4.623 4.623 4.899 -0.276 RESID 209 (T): CA 60.700 60.700 59.067 1.633 RESID 209 (T): CB 69.000 69.000 69.527 -0.527 RESID 209 (T): H 9.460 9.460 9.400 0.060 RESID 210 (P): HA 4.275 4.275 4.123 0.152 RESID 210 (P): C 181.700 181.700 178.672 3.028 RESID 210 (P): CA 66.000 66.000 65.711 0.289 RESID 210 (P): CB 31.600 31.600 31.757 -0.157 RESID 211 (Q): N 116.837 116.837 116.492 0.345 RESID 211 (Q): HA 4.119 4.119 4.083 0.036 RESID 211 (Q): C 181.500 181.500 178.272 3.228 RESID 211 (Q): CA 59.800 59.800 59.026 0.774 RESID 211 (Q): CB 28.100 28.100 28.307 -0.207 RESID 211 (Q): H 8.229 8.229 8.698 -0.469 RESID 212 (D): N 123.621 123.621 120.218 3.403 RESID 212 (D): HA 4.353 4.353 4.482 -0.129 RESID 212 (D): C 181.100 181.100 178.462 2.638 RESID 212 (D): CA 57.900 57.900 56.722 1.178 RESID 212 (D): CB 41.700 41.700 40.718 0.982 RESID 212 (D): H 7.957 7.957 7.557 0.400 RESID 213 (M): N 117.263 117.263 119.486 -2.223 RESID 213 (M): HA 4.380 4.380 4.077 0.303 RESID 213 (M): C 181.000 181.000 178.530 2.470 RESID 213 (M): CA 57.100 57.100 59.735 -2.635 RESID 213 (M): CB 31.200 31.200 32.542 -1.342 RESID 213 (M): H 8.314 8.314 8.257 0.057 RESID 214 (E): N 120.570 120.570 117.608 2.962 RESID 214 (E): HA 4.085 4.085 4.135 -0.050 RESID 214 (E): C 181.700 181.700 177.684 4.016 RESID 214 (E): CA 59.500 59.500 58.934 0.566 RESID 214 (E): CB 29.300 29.300 29.243 0.057 RESID 214 (E): H 8.039 8.039 8.021 0.018 RESID 215 (A): N 121.915 121.915 120.519 1.396 RESID 215 (A): HA 4.361 4.361 4.417 -0.056 RESID 215 (A): C 182.800 182.800 179.068 3.732 RESID 215 (A): CA 55.100 55.100 54.073 1.027 RESID 215 (A): CB 18.500 18.500 19.111 -0.611 RESID 215 (A): H 7.571 7.571 7.549 0.022 RESID 216 (A): N 120.749 120.749 122.150 -1.401 RESID 216 (A): HA 4.137 4.137 4.121 0.016 RESID 216 (A): C 180.800 180.800 179.131 1.669 RESID 216 (A): CA 55.700 55.700 55.075 0.625 RESID 216 (A): CB 18.100 18.100 18.758 -0.658 RESID 216 (A): H 8.728 8.728 8.309 0.419 RESID 217 (K): N 117.415 117.415 117.186 0.229 RESID 217 (K): HA 3.700 3.700 4.068 -0.368 RESID 217 (K): C 181.300 181.300 178.990 2.310 RESID 217 (K): CA 60.200 60.200 58.992 1.208 RESID 217 (K): CB 32.600 32.600 32.027 0.573 RESID 217 (K): H 8.292 8.292 8.162 0.130 RESID 218 (Q): N 118.499 118.499 119.453 -0.954 RESID 218 (Q): HA 4.171 4.171 4.138 0.033 RESID 218 (Q): C 181.500 181.500 177.954 3.546 RESID 218 (Q): CA 59.200 59.200 59.029 0.171 RESID 218 (Q): CB 29.400 29.400 28.417 0.983 RESID 218 (Q): H 7.401 7.401 7.542 -0.141 RESID 219 (V): N 119.685 119.685 119.418 0.267 RESID 219 (V): HA 3.746 3.746 3.778 -0.032 RESID 219 (V): C 179.400 179.400 178.014 1.386 RESID 219 (V): CA 66.800 66.800 66.089 0.711 RESID 219 (V): CB 31.900 31.900 31.388 0.512 RESID 219 (V): H 8.036 8.036 7.616 0.420 RESID 220 (Y): N 123.794 123.794 120.923 2.871 RESID 220 (Y): HA 3.725 3.725 4.383 -0.658 RESID 220 (Y): C 179.300 179.300 177.594 1.706 RESID 220 (Y): CA 62.200 62.200 61.943 0.257 RESID 220 (Y): CB 38.000 38.000 38.338 -0.338 RESID 220 (Y): H 8.802 8.802 7.990 0.812 RESID 221 (K): N 117.772 117.772 119.058 -1.286 RESID 221 (K): HA 3.864 3.864 3.962 -0.098 RESID 221 (K): C 181.700 181.700 179.009 2.691 RESID 221 (K): CA 59.800 59.800 60.112 -0.312 RESID 221 (K): CB 32.200 32.200 32.193 0.007 RESID 221 (K): H 7.452 7.452 7.753 -0.301 RESID 222 (I): N 119.985 119.985 118.113 1.872 RESID 222 (I): HA 3.757 3.757 3.814 -0.057 RESID 222 (I): C 180.700 180.700 177.826 2.874 RESID 222 (I): CA 65.000 65.000 64.156 0.844 RESID 222 (I): CB 38.200 38.200 37.713 0.487 RESID 222 (I): H 7.673 7.673 7.480 0.193 RESID 223 (H): N 121.506 121.506 119.847 1.659 RESID 223 (H): HA 4.343 4.343 4.135 0.208 RESID 223 (H): C 179.400 179.400 177.305 2.095 RESID 223 (H): CA 57.500 57.500 59.322 -1.822 RESID 223 (H): CB 32.800 32.800 30.463 2.337 RESID 223 (H): H 8.943 8.943 8.337 0.606 RESID 224 (Q): N 117.421 117.421 118.581 -1.160 RESID 224 (Q): HA 3.720 3.720 3.736 -0.016 RESID 224 (Q): C 180.200 180.200 178.546 1.654 RESID 224 (Q): CA 59.800 59.800 58.475 1.325 RESID 224 (Q): CB 29.500 29.500 28.345 1.155 RESID 224 (Q): H 8.526 8.526 8.283 0.243 RESID 225 (Q): N 117.385 117.385 117.513 -0.128 RESID 225 (Q): HA 4.017 4.017 4.218 -0.201 RESID 225 (Q): C 181.100 181.100 178.460 2.640 RESID 225 (Q): CA 59.200 59.200 57.709 1.491 RESID 225 (Q): CB 28.400 28.400 28.219 0.181 RESID 225 (Q): H 7.673 7.673 7.727 -0.054 RESID 226 (L): N 120.608 120.608 120.656 -0.048 RESID 226 (L): HA 4.126 4.126 4.172 -0.046 RESID 226 (L): C 182.700 182.700 178.305 4.395 RESID 226 (L): CA 58.200 58.200 57.753 0.447 RESID 226 (L): CB 42.000 42.000 41.980 0.020 RESID 226 (L): H 8.227 8.227 7.408 0.819 RESID 227 (L): N 120.607 120.607 117.943 2.664 RESID 227 (L): HA 4.108 4.108 4.046 0.062 RESID 227 (L): C 181.900 181.900 178.928 2.972 RESID 227 (L): CA 57.700 57.700 57.001 0.699 RESID 227 (L): CB 41.900 41.900 41.785 0.115 RESID 227 (L): H 8.273 8.273 7.136 1.137 RESID 228 (F): N 119.975 119.975 120.587 -0.612 RESID 228 (F): HA 4.315 4.315 4.041 0.274 RESID 228 (F): C 180.100 180.100 177.057 3.043 RESID 228 (F): CA 60.200 60.200 61.633 -1.433 RESID 228 (F): CB 39.000 39.000 39.192 -0.192 RESID 228 (F): H 8.469 8.469 8.122 0.347 RESID 229 (K): N 119.148 119.148 118.089 1.059 RESID 229 (K): HA 4.012 4.012 3.690 0.322 RESID 229 (K): C 180.400 180.400 178.479 1.921 RESID 229 (K): CA 58.800 58.800 59.504 -0.704 RESID 229 (K): CB 32.300 32.300 32.097 0.203 RESID 229 (K): H 8.143 8.143 8.366 -0.223 RESID 230 (A): N 121.483 121.483 119.169 2.314 RESID 230 (A): HA 4.224 4.224 4.106 0.118 RESID 230 (A): C 181.600 181.600 178.808 2.792 RESID 230 (A): CA 54.200 54.200 54.395 -0.195 RESID 230 (A): CB 18.500 18.500 18.421 0.079 RESID 230 (A): H 7.886 7.886 7.571 0.315 RESID 231 (R): N 118.073 118.073 117.305 0.768 RESID 231 (R): HA 4.189 4.189 4.180 0.009 RESID 231 (R): C 179.900 179.900 177.540 2.360 RESID 231 (R): CA 57.600 57.600 57.583 0.017 RESID 231 (R): CB 30.100 30.100 30.583 -0.483 RESID 231 (R): H 7.849 7.849 7.445 0.404 RESID 232 (L): N 120.575 120.575 120.983 -0.408 RESID 232 (L): HA 4.181 4.181 4.101 0.080 RESID 232 (L): C 180.600 180.600 177.026 3.574 RESID 232 (L): CA 56.400 56.400 56.436 -0.036 RESID 232 (L): CB 42.000 42.000 42.770 -0.770 RESID 232 (L): H 7.847 7.847 7.304 0.543 RESID 233 (Q): N 118.890 118.890 118.354 0.536 RESID 233 (Q): HA 4.220 4.220 4.169 0.051 RESID 233 (Q): C 179.100 179.100 176.198 2.902 RESID 233 (Q): CA 56.900 56.900 55.971 0.930 RESID 233 (Q): CB 29.000 29.000 28.077 0.923 RESID 233 (Q): H 8.008 8.008 8.039 -0.031 RESID 234 (Q): N 119.836 119.836 122.917 -3.081 RESID 234 (Q): HA 4.263 4.263 4.459 -0.196 RESID 234 (Q): C 178.700 178.700 176.835 1.865 RESID 234 (Q): CA 56.700 56.700 56.325 0.374 RESID 234 (Q): CB 29.100 29.100 29.226 -0.126 RESID 234 (Q): H 8.078 8.078 8.711 -0.633 RESID 235 (Q): N 120.341 120.341 118.205 2.136 RESID 235 (Q): HA 4.288 4.288 4.345 -0.057 RESID 235 (Q): C 178.400 178.400 176.321 2.079 RESID 235 (Q): CA 56.400 56.400 57.034 -0.634 RESID 235 (Q): CB 29.300 29.300 30.325 -1.025 RESID 235 (Q): H 8.226 8.226 8.056 0.170 RESID 236 (Q): N 120.708 120.708 118.561 2.147 RESID 236 (Q): HA 4.316 4.316 4.565 -0.249 RESID 236 (Q): C 177.800 177.800 175.018 2.782 RESID 236 (Q): CA 55.900 55.900 54.211 1.689 RESID 236 (Q): CB 29.500 29.500 31.048 -1.548 RESID 236 (Q): H 8.253 8.253 8.461 -0.208 RESID 237 (A): N 125.698 125.698 122.606 3.092 RESID 237 (A): HA 4.336 4.336 4.467 -0.131 RESID 237 (A): C 179.000 179.000 176.850 2.150 RESID 237 (A): CA 52.800 52.800 51.275 1.525 RESID 237 (A): CB 19.300 19.300 20.297 -0.997 RESID 237 (A): H 8.237 8.237 8.446 -0.209 N HA C CA CB H RESID 160 (R): 3.549 -0.192 2.750 0.438 0.266 0.524 RESID 161 (Q): 1.133 -0.232 3.255 1.583 -1.448 0.033 RESID 162 (L): 2.075 0.142 3.843 0.393 3.009 -0.163 RESID 163 (T): 1.060 -0.069 ----- 1.125 -1.689 0.739 RESID 164 (P): ----- 0.135 2.696 0.210 -0.196 ----- RESID 165 (Q): -0.353 -0.104 2.634 0.680 -0.087 -0.014 RESID 166 (Q): 0.677 -0.127 2.116 0.058 0.571 -0.121 RESID 167 (Q): -0.186 -0.107 1.644 -0.801 0.461 0.111 RESID 168 (Q): 1.011 -0.130 2.284 1.137 0.140 0.051 RESID 169 (L): -0.201 0.022 2.313 0.397 -0.248 0.204 RESID 170 (V): 2.084 -0.158 2.609 1.591 0.637 -0.162 RESID 171 (N): 1.076 0.049 3.123 -0.144 -1.016 0.469 RESID 172 (Q): 2.750 -0.139 3.820 0.964 -0.222 0.527 RESID 173 (M): 0.980 -0.066 2.691 0.416 -1.120 0.968 RESID 174 (K): -2.383 0.357 0.551 -3.196 0.669 0.211 RESID 175 (V): 17.717 0.469 3.460 -1.336 3.881 -1.316 RESID 176 (A): -3.634 -0.320 ----- 0.654 -2.401 -0.362 RESID 177 (P): ----- -0.777 3.828 1.045 -1.433 ----- RESID 178 (I): 7.123 -0.229 ----- 1.085 1.911 0.590 RESID 179 (P): ----- -0.123 3.225 0.854 0.052 ----- RESID 180 (K): 4.228 -0.102 1.306 0.262 0.585 0.207 RESID 181 (Q): -2.193 -0.018 0.697 -0.388 -0.647 0.312 RESID 182 (L): -2.385 0.032 1.153 0.104 -1.142 -0.308 RESID 183 (L): -0.481 -0.188 2.153 0.130 0.778 -0.515 RESID 184 (Q): -4.415 -0.109 1.561 0.280 0.813 -0.510 RESID 185 (R): -1.029 -0.182 1.651 0.119 -0.519 -0.012 RESID 186 (I): -1.038 -0.167 ----- 0.575 -0.148 0.159 RESID 187 (P): ----- -0.468 1.498 2.092 -0.150 ----- RESID 188 (N): -5.298 -0.085 3.641 0.231 -0.020 -0.488 RESID 189 (I): 3.331 -0.187 ----- 0.055 -2.549 0.052 RESID 190 (P): ----- -0.236 ----- 0.404 -0.273 ----- RESID 191 (P): ----- 0.083 1.368 -0.483 -0.272 ----- RESID 192 (N): -1.587 -0.057 2.836 -0.338 -1.444 -0.548 RESID 193 (I): 6.549 -0.333 2.903 -0.626 -3.478 -0.167 RESID 194 (N): 4.751 -0.084 0.844 0.001 -0.011 0.268 RESID 195 (T): -9.330 0.520 2.754 -4.282 4.490 -0.358 RESID 196 (W): -4.060 0.313 3.751 -2.078 -0.042 1.291 RESID 197 (Q): 4.829 0.152 2.877 0.450 0.604 -0.194 RESID 198 (Q): 1.209 -0.101 3.276 0.815 1.024 -0.154 RESID 199 (V): 1.774 -0.337 2.187 1.739 0.476 0.004 RESID 200 (T): -0.195 -0.420 2.923 2.161 -0.038 0.618 RESID 201 (A): -0.950 -0.029 3.290 0.630 -0.142 0.036 RESID 202 (L): 1.608 -0.516 3.334 1.015 0.808 0.107 RESID 203 (A): 0.107 0.011 4.849 0.880 -0.111 0.226 RESID 204 (Q): 1.978 -0.028 2.597 1.144 -0.058 0.777 RESID 205 (Q): -0.858 -0.028 1.699 0.283 1.115 0.164 RESID 206 (K): -2.208 0.110 2.621 0.179 -1.066 0.159 RESID 207 (L): 0.257 0.039 3.731 0.886 0.200 0.166 RESID 208 (L): -4.643 0.420 2.853 -0.505 2.245 -0.658 RESID 209 (T): -3.541 -0.276 ----- 1.633 -0.527 0.060 RESID 210 (P): ----- 0.152 3.028 0.289 -0.157 ----- RESID 211 (Q): 0.345 0.036 3.228 0.774 -0.207 -0.469 RESID 212 (D): 3.403 -0.129 2.638 1.178 0.982 0.400 RESID 213 (M): -2.223 0.303 2.470 -2.635 -1.342 0.057 RESID 214 (E): 2.962 -0.050 4.016 0.566 0.057 0.018 RESID 215 (A): 1.396 -0.056 3.732 1.027 -0.611 0.022 RESID 216 (A): -1.401 0.016 1.669 0.625 -0.658 0.419 RESID 217 (K): 0.229 -0.368 2.310 1.208 0.573 0.130 RESID 218 (Q): -0.954 0.033 3.546 0.171 0.983 -0.141 RESID 219 (V): 0.267 -0.032 1.386 0.711 0.512 0.420 RESID 220 (Y): 2.871 -0.658 1.706 0.257 -0.338 0.812 RESID 221 (K): -1.286 -0.098 2.691 -0.312 0.007 -0.301 RESID 222 (I): 1.872 -0.057 2.874 0.844 0.487 0.193 RESID 223 (H): 1.659 0.208 2.095 -1.822 2.337 0.606 RESID 224 (Q): -1.160 -0.016 1.654 1.325 1.155 0.243 RESID 225 (Q): -0.128 -0.201 2.640 1.491 0.181 -0.054 RESID 226 (L): -0.048 -0.046 4.395 0.447 0.020 0.819 RESID 227 (L): 2.664 0.062 2.972 0.699 0.115 1.137 RESID 228 (F): -0.612 0.274 3.043 -1.433 -0.192 0.347 RESID 229 (K): 1.059 0.322 1.921 -0.704 0.203 -0.223 RESID 230 (A): 2.314 0.118 2.792 -0.195 0.079 0.315 RESID 231 (R): 0.768 0.009 2.360 0.017 -0.483 0.404 RESID 232 (L): -0.408 0.080 3.574 -0.036 -0.770 0.543 RESID 233 (Q): 0.536 0.051 2.902 0.930 0.923 -0.031 RESID 234 (Q): -3.081 -0.196 1.865 0.374 -0.126 -0.633 RESID 235 (Q): 2.136 -0.057 2.079 -0.634 -1.025 0.170 RESID 236 (Q): 2.147 -0.249 2.782 1.689 -1.548 -0.208 RESID 237 (A): 3.092 -0.131 2.150 1.525 -0.997 -0.209 DATA CS_STAT_INFO N RMS: 3.451 ppm Count: 71 Average Difference: -0.554 +/- 3.431 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 79 Average Difference: 0.058 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 2.751 ppm Count: 72 Average Difference: -2.610 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 79 Average Difference: -0.274 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 79 Average Difference: -0.031 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 71 Average Difference: -0.109 +/- 0.445 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.512 -0.159 RESID 159 (R): C 178.200 178.200 176.216 1.984 RESID 159 (R): CA 56.300 56.300 57.011 -0.711 RESID 159 (R): CB 30.900 30.900 30.687 0.213 RESID 160 (R): N 123.623 123.623 121.742 1.881 RESID 160 (R): HA 4.306 4.306 4.413 -0.107 RESID 160 (R): C 178.000 178.000 175.408 2.592 RESID 160 (R): CA 56.100 56.100 55.762 0.338 RESID 160 (R): CB 31.000 31.000 31.069 -0.069 RESID 160 (R): H 8.558 8.558 8.055 0.503 RESID 161 (Q): N 122.962 122.962 122.505 0.457 RESID 161 (Q): HA 4.355 4.355 4.433 -0.078 RESID 161 (Q): C 177.900 177.900 174.725 3.175 RESID 161 (Q): CA 55.500 55.500 55.276 0.223 RESID 161 (Q): CB 29.600 29.600 29.983 -0.383 RESID 161 (Q): H 8.515 8.515 8.392 0.123 RESID 162 (L): N 124.755 124.755 124.170 0.585 RESID 162 (L): HA 4.577 4.577 4.634 -0.057 RESID 162 (L): C 180.500 180.500 176.650 3.850 RESID 162 (L): CA 54.700 54.700 54.072 0.628 RESID 162 (L): CB 42.900 42.900 42.350 0.550 RESID 162 (L): H 8.480 8.480 8.387 0.093 RESID 163 (T): N 114.727 114.727 119.624 -4.897 RESID 163 (T): HA 4.596 4.596 4.622 -0.026 RESID 163 (T): CA 60.200 60.200 60.283 -0.083 RESID 163 (T): CB 68.200 68.200 69.363 -1.163 RESID 163 (T): H 8.623 8.623 8.286 0.337 RESID 164 (P): HA 4.263 4.263 4.162 0.101 RESID 164 (P): C 181.600 181.600 178.943 2.657 RESID 164 (P): CA 65.900 65.900 65.492 0.409 RESID 164 (P): CB 31.600 31.600 31.857 -0.257 RESID 165 (Q): N 116.429 116.429 116.392 0.037 RESID 165 (Q): HA 4.063 4.063 4.104 -0.041 RESID 165 (Q): C 181.300 181.300 178.318 2.982 RESID 165 (Q): CA 59.500 59.500 58.972 0.528 RESID 165 (Q): CB 28.300 28.300 28.017 0.283 RESID 165 (Q): H 8.439 8.439 8.812 -0.373 RESID 166 (Q): N 120.164 120.164 118.173 1.991 RESID 166 (Q): HA 3.948 3.948 4.173 -0.225 RESID 166 (Q): C 180.600 180.600 178.126 2.474 RESID 166 (Q): CA 58.700 58.700 58.171 0.529 RESID 166 (Q): CB 29.300 29.300 28.651 0.649 RESID 166 (Q): H 7.760 7.760 7.500 0.260 RESID 167 (Q): N 119.164 119.164 120.183 -1.019 RESID 167 (Q): HA 3.860 3.860 3.943 -0.083 RESID 167 (Q): C 180.300 180.300 178.555 1.745 RESID 167 (Q): CA 58.600 58.600 59.048 -0.448 RESID 167 (Q): CB 29.000 29.000 28.643 0.357 RESID 167 (Q): H 8.787 8.787 8.440 0.347 RESID 168 (Q): N 118.139 118.139 117.822 0.317 RESID 168 (Q): HA 4.111 4.111 4.102 0.009 RESID 168 (Q): C 180.600 180.600 178.704 1.896 RESID 168 (Q): CA 58.900 58.900 58.349 0.552 RESID 168 (Q): CB 28.500 28.500 28.469 0.031 RESID 168 (Q): H 7.987 7.987 7.963 0.024 RESID 169 (L): N 120.649 120.649 119.132 1.517 RESID 169 (L): HA 4.138 4.138 4.113 0.025 RESID 169 (L): C 181.300 181.300 178.589 2.711 RESID 169 (L): CA 58.100 58.100 57.794 0.306 RESID 169 (L): CB 41.600 41.600 41.494 0.106 RESID 169 (L): H 7.457 7.457 7.574 -0.117 RESID 170 (V): N 119.772 119.772 116.385 3.387 RESID 170 (V): HA 3.570 3.570 3.757 -0.187 RESID 170 (V): C 180.700 180.700 177.280 3.420 RESID 170 (V): CA 66.700 66.700 65.300 1.400 RESID 170 (V): CB 31.700 31.700 31.053 0.647 RESID 170 (V): H 8.101 8.101 7.370 0.731 RESID 171 (N): N 118.278 118.278 115.592 2.686 RESID 171 (N): HA 4.454 4.454 4.582 -0.128 RESID 171 (N): C 180.800 180.800 177.284 3.516 RESID 171 (N): CA 56.000 56.000 55.278 0.722 RESID 171 (N): CB 37.600 37.600 38.759 -1.159 RESID 171 (N): H 8.253 8.253 7.749 0.504 RESID 172 (Q): N 120.079 120.079 117.885 2.194 RESID 172 (Q): HA 4.152 4.152 4.226 -0.074 RESID 172 (Q): C 181.100 181.100 177.333 3.767 RESID 172 (Q): CA 58.600 58.600 57.932 0.668 RESID 172 (Q): CB 28.800 28.800 28.798 0.002 RESID 172 (Q): H 8.112 8.112 7.324 0.788 RESID 173 (M): N 118.323 118.323 117.336 0.987 RESID 173 (M): HA 4.266 4.266 4.386 -0.120 RESID 173 (M): C 180.300 180.300 175.793 4.507 RESID 173 (M): CA 57.300 57.300 56.142 1.158 RESID 173 (M): CB 31.400 31.400 31.683 -0.283 RESID 173 (M): H 8.371 8.371 7.810 0.561 RESID 174 (K): N 117.179 117.179 120.723 -3.544 RESID 174 (K): HA 4.450 4.450 4.601 -0.151 RESID 174 (K): C 178.400 178.400 177.673 0.727 RESID 174 (K): CA 55.800 55.800 56.853 -1.053 RESID 174 (K): CB 33.600 33.600 33.956 -0.356 RESID 174 (K): H 7.798 7.798 7.616 0.182 RESID 175 (V): N 135.773 135.773 120.195 15.578 RESID 175 (V): HA 4.674 4.674 4.268 0.406 RESID 175 (V): C 177.700 177.700 174.892 2.808 RESID 175 (V): CA 60.100 60.100 61.184 -1.084 RESID 175 (V): CB 33.200 33.200 29.809 3.391 RESID 175 (V): H 6.894 6.894 8.354 -1.460 RESID 176 (A): N 127.267 127.267 131.445 -4.178 RESID 176 (A): HA 4.653 4.653 4.941 -0.288 RESID 176 (A): CA 50.200 50.200 49.801 0.399 RESID 176 (A): CB 18.800 18.800 21.209 -2.409 RESID 176 (A): H 7.508 7.508 7.883 -0.375 RESID 177 (P): HA 4.439 4.439 4.988 -0.549 RESID 177 (P): C 179.700 179.700 175.867 3.833 RESID 177 (P): CA 62.900 62.900 61.726 1.174 RESID 177 (P): CB 31.400 31.400 32.668 -1.268 RESID 178 (I): N 128.957 128.957 121.969 6.988 RESID 178 (I): HA 3.571 3.571 3.662 -0.091 RESID 178 (I): CA 59.700 59.700 60.008 -0.308 RESID 178 (I): CB 39.300 39.300 36.661 2.639 RESID 178 (I): H 8.659 8.659 8.111 0.548 RESID 179 (P): HA 4.298 4.298 4.280 0.018 RESID 179 (P): C 180.600 180.600 176.931 3.669 RESID 179 (P): CA 62.900 62.900 62.375 0.525 RESID 179 (P): CB 32.600 32.600 32.357 0.243 RESID 180 (K): N 126.052 126.052 122.479 3.573 RESID 180 (K): HA 3.848 3.848 3.837 0.011 RESID 180 (K): C 180.300 180.300 178.973 1.327 RESID 180 (K): CA 60.200 60.200 60.498 -0.298 RESID 180 (K): CB 32.400 32.400 32.173 0.227 RESID 180 (K): H 8.871 8.871 8.445 0.426 RESID 181 (Q): N 115.658 115.658 117.235 -1.577 RESID 181 (Q): HA 4.102 4.102 4.082 0.020 RESID 181 (Q): C 179.000 179.000 178.107 0.893 RESID 181 (Q): CA 58.600 58.600 58.529 0.071 RESID 181 (Q): CB 27.400 27.400 28.358 -0.958 RESID 181 (Q): H 9.038 9.038 8.597 0.441 RESID 182 (L): N 117.088 117.088 119.614 -2.526 RESID 182 (L): HA 4.231 4.231 4.209 0.022 RESID 182 (L): C 180.300 180.300 179.198 1.102 RESID 182 (L): CA 56.600 56.600 56.346 0.254 RESID 182 (L): CB 40.900 40.900 41.992 -1.093 RESID 182 (L): H 7.309 7.309 7.535 -0.226 RESID 183 (L): N 120.917 120.917 121.085 -0.168 RESID 183 (L): HA 3.699 3.699 3.951 -0.252 RESID 183 (L): C 181.300 181.300 179.003 2.297 RESID 183 (L): CA 57.900 57.900 57.597 0.303 RESID 183 (L): CB 42.400 42.400 41.589 0.811 RESID 183 (L): H 7.842 7.842 7.914 -0.072 RESID 184 (Q): N 112.112 112.112 116.251 -4.139 RESID 184 (Q): HA 4.082 4.082 4.200 -0.118 RESID 184 (Q): C 178.800 178.800 177.197 1.603 RESID 184 (Q): CA 57.300 57.300 57.268 0.032 RESID 184 (Q): CB 28.500 28.500 27.707 0.793 RESID 184 (Q): H 7.505 7.505 7.817 -0.312 RESID 185 (R): N 116.659 116.659 118.944 -2.285 RESID 185 (R): HA 4.187 4.187 4.335 -0.148 RESID 185 (R): C 177.900 177.900 176.227 1.673 RESID 185 (R): CA 56.600 56.600 56.824 -0.224 RESID 185 (R): CB 30.700 30.700 31.433 -0.734 RESID 185 (R): H 7.488 7.488 7.497 -0.009 RESID 186 (I): N 121.078 121.078 122.160 -1.082 RESID 186 (I): HA 4.352 4.352 4.363 -0.011 RESID 186 (I): CA 59.300 59.300 59.021 0.279 RESID 186 (I): CB 37.800 37.800 38.228 -0.428 RESID 186 (I): H 7.630 7.630 7.293 0.337 RESID 187 (P): HA 4.256 4.256 4.772 -0.516 RESID 187 (P): C 178.500 178.500 176.954 1.546 RESID 187 (P): CA 64.100 64.100 62.199 1.901 RESID 187 (P): CB 32.400 32.400 32.635 -0.235 RESID 188 (N): N 110.335 110.335 114.529 -4.194 RESID 188 (N): HA 4.398 4.398 4.489 -0.091 RESID 188 (N): C 177.500 177.500 174.164 3.336 RESID 188 (N): CA 54.400 54.400 55.079 -0.679 RESID 188 (N): CB 37.700 37.700 37.886 -0.187 RESID 188 (N): H 8.464 8.464 8.830 -0.366 RESID 189 (I): N 117.608 117.608 115.432 2.176 RESID 189 (I): HA 4.416 4.416 4.626 -0.210 RESID 189 (I): CA 58.100 58.100 58.419 -0.319 RESID 189 (I): CB 38.600 38.600 40.253 -1.653 RESID 189 (I): H 7.325 7.325 7.428 -0.103 RESID 190 (P): HA 4.749 4.749 4.935 -0.186 RESID 190 (P): CA 61.700 61.700 61.428 0.272 RESID 190 (P): CB 31.000 31.000 31.331 -0.331 RESID 191 (P): HA 4.391 4.391 4.217 0.174 RESID 191 (P): C 178.600 178.600 176.840 1.760 RESID 191 (P): CA 63.700 63.700 63.993 -0.293 RESID 191 (P): CB 32.000 32.000 32.021 -0.021 RESID 192 (N): N 112.827 112.827 114.710 -1.883 RESID 192 (N): HA 4.456 4.456 4.531 -0.075 RESID 192 (N): C 176.500 176.500 174.234 2.266 RESID 192 (N): CA 53.700 53.700 54.006 -0.306 RESID 192 (N): CB 37.300 37.300 38.057 -0.757 RESID 192 (N): H 8.256 8.256 8.766 -0.510 RESID 193 (I): N 119.133 119.133 112.155 6.978 RESID 193 (I): HA 4.144 4.144 4.391 -0.247 RESID 193 (I): C 177.200 177.200 174.164 3.036 RESID 193 (I): CA 59.100 59.100 60.037 -0.937 RESID 193 (I): CB 37.000 37.000 40.056 -3.057 RESID 193 (I): H 7.166 7.166 7.348 -0.182 RESID 194 (N): N 121.068 121.068 115.548 5.520 RESID 194 (N): HA 4.667 4.667 4.688 -0.021 RESID 194 (N): C 175.600 175.600 174.458 1.142 RESID 194 (N): CA 53.400 53.400 53.508 -0.108 RESID 194 (N): CB 40.400 40.400 40.447 -0.047 RESID 194 (N): H 8.764 8.764 8.355 0.409 RESID 195 (T): N 106.795 106.795 115.913 -9.118 RESID 195 (T): HA 4.924 4.924 4.340 0.584 RESID 195 (T): C 178.000 178.000 175.369 2.631 RESID 195 (T): CA 58.800 58.800 63.568 -4.768 RESID 195 (T): CB 73.500 73.500 68.961 4.539 RESID 195 (T): H 7.527 7.527 7.857 -0.330 RESID 196 (W): N 123.744 123.744 127.483 -3.739 RESID 196 (W): HA 4.533 4.533 4.210 0.323 RESID 196 (W): C 182.300 182.300 178.538 3.762 RESID 196 (W): CA 60.100 60.100 61.837 -1.737 RESID 196 (W): CB 29.400 29.400 29.225 0.175 RESID 196 (W): H 10.363 10.363 8.997 1.366 RESID 197 (Q): N 120.207 120.207 115.230 4.977 RESID 197 (Q): HA 4.268 4.268 4.180 0.088 RESID 197 (Q): C 180.900 180.900 177.650 3.250 RESID 197 (Q): CA 59.500 59.500 58.378 1.122 RESID 197 (Q): CB 28.500 28.500 27.971 0.529 RESID 197 (Q): H 8.550 8.550 8.646 -0.096 RESID 198 (Q): N 118.163 118.163 117.630 0.533 RESID 198 (Q): HA 4.191 4.191 4.246 -0.055 RESID 198 (Q): C 181.500 181.500 178.250 3.250 RESID 198 (Q): CA 58.500 58.500 58.000 0.500 RESID 198 (Q): CB 30.400 30.400 29.535 0.865 RESID 198 (Q): H 7.594 7.594 7.920 -0.326 RESID 199 (V): N 121.112 121.112 121.035 0.077 RESID 199 (V): HA 3.479 3.479 3.753 -0.274 RESID 199 (V): C 180.000 180.000 177.627 2.373 RESID 199 (V): CA 67.500 67.500 66.225 1.275 RESID 199 (V): CB 32.000 32.000 31.366 0.634 RESID 199 (V): H 8.116 8.116 8.238 -0.122 RESID 200 (T): N 113.870 113.870 114.298 -0.428 RESID 200 (T): HA 3.904 3.904 4.134 -0.230 RESID 200 (T): C 178.900 178.900 175.730 3.170 RESID 200 (T): CA 67.000 67.000 65.165 1.835 RESID 200 (T): CB 68.500 68.500 68.515 -0.015 RESID 200 (T): H 8.726 8.726 7.716 1.010 RESID 201 (A): N 124.369 124.369 124.168 0.201 RESID 201 (A): HA 4.280 4.280 4.627 -0.347 RESID 201 (A): C 182.700 182.700 179.204 3.496 RESID 201 (A): CA 55.500 55.500 54.662 0.838 RESID 201 (A): CB 17.900 17.900 18.721 -0.821 RESID 201 (A): H 7.539 7.539 7.863 -0.324 RESID 202 (L): N 117.896 117.896 116.007 1.889 RESID 202 (L): HA 4.068 4.068 4.674 -0.606 RESID 202 (L): C 182.200 182.200 178.407 3.793 RESID 202 (L): CA 58.100 58.100 57.203 0.897 RESID 202 (L): CB 41.800 41.800 40.872 0.928 RESID 202 (L): H 7.716 7.716 7.519 0.197 RESID 203 (A): N 121.746 121.746 120.382 1.364 RESID 203 (A): HA 4.184 4.184 4.181 0.003 RESID 203 (A): C 184.300 184.300 179.668 4.632 RESID 203 (A): CA 55.400 55.400 54.684 0.716 RESID 203 (A): CB 18.100 18.100 18.252 -0.151 RESID 203 (A): H 8.117 8.117 7.589 0.528 RESID 204 (Q): N 120.247 120.247 117.552 2.695 RESID 204 (Q): HA 4.088 4.088 4.077 0.011 RESID 204 (Q): C 180.100 180.100 177.792 2.308 RESID 204 (Q): CA 58.900 58.900 58.075 0.825 RESID 204 (Q): CB 28.500 28.500 28.822 -0.322 RESID 204 (Q): H 8.515 8.515 7.684 0.831 RESID 205 (Q): N 116.167 116.167 116.240 -0.073 RESID 205 (Q): HA 4.290 4.290 4.261 0.029 RESID 205 (Q): C 176.700 176.700 175.018 1.682 RESID 205 (Q): CA 55.900 55.900 56.028 -0.128 RESID 205 (Q): CB 30.000 30.000 29.233 0.767 RESID 205 (Q): H 7.534 7.534 7.457 0.077 RESID 206 (K): N 113.354 113.354 115.468 -2.114 RESID 206 (K): HA 4.118 4.118 4.136 -0.018 RESID 206 (K): C 178.700 178.700 175.967 2.733 RESID 206 (K): CA 57.500 57.500 57.100 0.400 RESID 206 (K): CB 28.300 28.300 29.350 -1.050 RESID 206 (K): H 7.957 7.957 7.453 0.504 RESID 207 (L): N 116.944 116.944 116.082 0.862 RESID 207 (L): HA 4.423 4.423 4.366 0.057 RESID 207 (L): C 180.000 180.000 176.465 3.535 RESID 207 (L): CA 55.300 55.300 54.490 0.810 RESID 207 (L): CB 42.500 42.500 42.492 0.008 RESID 207 (L): H 8.016 8.016 7.957 0.059 RESID 208 (L): N 117.793 117.793 121.130 -3.337 RESID 208 (L): HA 4.922 4.922 4.591 0.331 RESID 208 (L): C 179.000 179.000 176.471 2.529 RESID 208 (L): CA 53.400 53.400 54.219 -0.819 RESID 208 (L): CB 44.500 44.500 43.745 0.755 RESID 208 (L): H 7.109 7.109 7.644 -0.535 RESID 209 (T): N 115.695 115.695 116.561 -0.866 RESID 209 (T): HA 4.623 4.623 5.027 -0.404 RESID 209 (T): CA 60.700 60.700 58.613 2.087 RESID 209 (T): CB 69.000 69.000 70.202 -1.202 RESID 209 (T): H 9.460 9.460 9.648 -0.188 RESID 210 (P): HA 4.275 4.275 4.271 0.004 RESID 210 (P): C 181.700 181.700 178.051 3.649 RESID 210 (P): CA 66.000 66.000 65.027 0.973 RESID 210 (P): CB 31.600 31.600 31.770 -0.170 RESID 211 (Q): N 116.837 116.837 117.842 -1.005 RESID 211 (Q): HA 4.119 4.119 4.117 0.002 RESID 211 (Q): C 181.500 181.500 178.068 3.432 RESID 211 (Q): CA 59.800 59.800 58.811 0.989 RESID 211 (Q): CB 28.100 28.100 28.477 -0.377 RESID 211 (Q): H 8.229 8.229 7.879 0.350 RESID 212 (D): N 123.621 123.621 119.570 4.051 RESID 212 (D): HA 4.353 4.353 4.469 -0.116 RESID 212 (D): C 181.100 181.100 178.327 2.773 RESID 212 (D): CA 57.900 57.900 56.419 1.481 RESID 212 (D): CB 41.700 41.700 40.468 1.232 RESID 212 (D): H 7.957 7.957 7.603 0.354 RESID 213 (M): N 117.263 117.263 118.679 -1.416 RESID 213 (M): HA 4.380 4.380 4.141 0.239 RESID 213 (M): C 181.000 181.000 178.522 2.478 RESID 213 (M): CA 57.100 57.100 59.523 -2.423 RESID 213 (M): CB 31.200 31.200 32.565 -1.365 RESID 213 (M): H 8.314 8.314 8.060 0.254 RESID 214 (E): N 120.570 120.570 117.932 2.638 RESID 214 (E): HA 4.085 4.085 4.238 -0.153 RESID 214 (E): C 181.700 181.700 177.443 4.257 RESID 214 (E): CA 59.500 59.500 58.547 0.952 RESID 214 (E): CB 29.300 29.300 29.533 -0.233 RESID 214 (E): H 8.039 8.039 7.877 0.162 RESID 215 (A): N 121.915 121.915 121.120 0.795 RESID 215 (A): HA 4.361 4.361 4.346 0.015 RESID 215 (A): C 182.800 182.800 178.852 3.948 RESID 215 (A): CA 55.100 55.100 54.346 0.754 RESID 215 (A): CB 18.500 18.500 19.168 -0.668 RESID 215 (A): H 7.571 7.571 7.164 0.407 RESID 216 (A): N 120.749 120.749 121.715 -0.966 RESID 216 (A): HA 4.137 4.137 4.133 0.004 RESID 216 (A): C 180.800 180.800 178.833 1.967 RESID 216 (A): CA 55.700 55.700 55.322 0.379 RESID 216 (A): CB 18.100 18.100 18.759 -0.659 RESID 216 (A): H 8.728 8.728 8.599 0.129 RESID 217 (K): N 117.415 117.415 117.526 -0.111 RESID 217 (K): HA 3.700 3.700 3.967 -0.267 RESID 217 (K): C 181.300 181.300 178.242 3.058 RESID 217 (K): CA 60.200 60.200 59.134 1.066 RESID 217 (K): CB 32.600 32.600 31.979 0.621 RESID 217 (K): H 8.292 8.292 7.848 0.444 RESID 218 (Q): N 118.499 118.499 119.815 -1.316 RESID 218 (Q): HA 4.171 4.171 4.223 -0.052 RESID 218 (Q): C 181.500 181.500 178.289 3.211 RESID 218 (Q): CA 59.200 59.200 58.554 0.646 RESID 218 (Q): CB 29.400 29.400 29.049 0.350 RESID 218 (Q): H 7.401 7.401 7.503 -0.102 RESID 219 (V): N 119.685 119.685 121.422 -1.737 RESID 219 (V): HA 3.746 3.746 3.699 0.047 RESID 219 (V): C 179.400 179.400 178.120 1.280 RESID 219 (V): CA 66.800 66.800 66.903 -0.103 RESID 219 (V): CB 31.900 31.900 31.430 0.470 RESID 219 (V): H 8.036 8.036 7.783 0.253 RESID 220 (Y): N 123.794 123.794 119.281 4.513 RESID 220 (Y): HA 3.725 3.725 4.229 -0.504 RESID 220 (Y): C 179.300 179.300 177.833 1.467 RESID 220 (Y): CA 62.200 62.200 62.124 0.076 RESID 220 (Y): CB 38.000 38.000 38.175 -0.175 RESID 220 (Y): H 8.802 8.802 8.255 0.547 RESID 221 (K): N 117.772 117.772 118.682 -0.910 RESID 221 (K): HA 3.864 3.864 4.113 -0.249 RESID 221 (K): C 181.700 181.700 178.893 2.807 RESID 221 (K): CA 59.800 59.800 59.208 0.592 RESID 221 (K): CB 32.200 32.200 32.598 -0.398 RESID 221 (K): H 7.452 7.452 7.677 -0.225 RESID 222 (I): N 119.985 119.985 120.175 -0.190 RESID 222 (I): HA 3.757 3.757 3.784 -0.027 RESID 222 (I): C 180.700 180.700 177.616 3.084 RESID 222 (I): CA 65.000 65.000 65.002 -0.002 RESID 222 (I): CB 38.200 38.200 37.910 0.291 RESID 222 (I): H 7.673 7.673 7.785 -0.112 RESID 223 (H): N 121.506 121.506 119.676 1.830 RESID 223 (H): HA 4.343 4.343 4.097 0.246 RESID 223 (H): C 179.400 179.400 177.312 2.088 RESID 223 (H): CA 57.500 57.500 59.413 -1.913 RESID 223 (H): CB 32.800 32.800 30.192 2.608 RESID 223 (H): H 8.943 8.943 8.404 0.539 RESID 224 (Q): N 117.421 117.421 118.605 -1.184 RESID 224 (Q): HA 3.720 3.720 3.927 -0.207 RESID 224 (Q): C 180.200 180.200 178.001 2.199 RESID 224 (Q): CA 59.800 59.800 59.108 0.692 RESID 224 (Q): CB 29.500 29.500 28.565 0.935 RESID 224 (Q): H 8.526 8.526 7.934 0.592 RESID 225 (Q): N 117.385 117.385 119.943 -2.558 RESID 225 (Q): HA 4.017 4.017 4.110 -0.093 RESID 225 (Q): C 181.100 181.100 178.627 2.473 RESID 225 (Q): CA 59.200 59.200 59.097 0.103 RESID 225 (Q): CB 28.400 28.400 28.524 -0.124 RESID 225 (Q): H 7.673 7.673 7.523 0.150 RESID 226 (L): N 120.608 120.608 120.498 0.110 RESID 226 (L): HA 4.126 4.126 4.178 -0.052 RESID 226 (L): C 182.700 182.700 179.264 3.436 RESID 226 (L): CA 58.200 58.200 57.617 0.583 RESID 226 (L): CB 42.000 42.000 41.173 0.827 RESID 226 (L): H 8.227 8.227 7.736 0.491 RESID 227 (L): N 120.607 120.607 119.469 1.138 RESID 227 (L): HA 4.108 4.108 3.925 0.183 RESID 227 (L): C 181.900 181.900 179.232 2.668 RESID 227 (L): CA 57.700 57.700 57.991 -0.291 RESID 227 (L): CB 41.900 41.900 41.435 0.465 RESID 227 (L): H 8.273 8.273 7.692 0.581 RESID 228 (F): N 119.975 119.975 119.883 0.092 RESID 228 (F): HA 4.315 4.315 4.022 0.293 RESID 228 (F): C 180.100 180.100 177.281 2.819 RESID 228 (F): CA 60.200 60.200 62.052 -1.852 RESID 228 (F): CB 39.000 39.000 39.251 -0.251 RESID 228 (F): H 8.469 8.469 7.982 0.487 RESID 229 (K): N 119.148 119.148 118.523 0.625 RESID 229 (K): HA 4.012 4.012 3.929 0.083 RESID 229 (K): C 180.400 180.400 178.759 1.641 RESID 229 (K): CA 58.800 58.800 59.659 -0.859 RESID 229 (K): CB 32.300 32.300 32.288 0.012 RESID 229 (K): H 8.143 8.143 7.978 0.165 RESID 230 (A): N 121.483 121.483 121.416 0.067 RESID 230 (A): HA 4.224 4.224 4.136 0.088 RESID 230 (A): C 181.600 181.600 179.564 2.036 RESID 230 (A): CA 54.200 54.200 54.972 -0.772 RESID 230 (A): CB 18.500 18.500 18.409 0.091 RESID 230 (A): H 7.886 7.886 8.190 -0.304 RESID 231 (R): N 118.073 118.073 116.420 1.653 RESID 231 (R): HA 4.189 4.189 4.149 0.040 RESID 231 (R): C 179.900 179.900 177.727 2.173 RESID 231 (R): CA 57.600 57.600 57.836 -0.236 RESID 231 (R): CB 30.100 30.100 30.452 -0.352 RESID 231 (R): H 7.849 7.849 7.403 0.446 RESID 232 (L): N 120.575 120.575 120.839 -0.264 RESID 232 (L): HA 4.181 4.181 4.186 -0.005 RESID 232 (L): C 180.600 180.600 177.094 3.506 RESID 232 (L): CA 56.400 56.400 56.071 0.329 RESID 232 (L): CB 42.000 42.000 42.747 -0.747 RESID 232 (L): H 7.847 7.847 7.359 0.488 RESID 233 (Q): N 118.890 118.890 118.117 0.773 RESID 233 (Q): HA 4.220 4.220 4.252 -0.032 RESID 233 (Q): C 179.100 179.100 176.772 2.328 RESID 233 (Q): CA 56.900 56.900 56.598 0.302 RESID 233 (Q): CB 29.000 29.000 28.936 0.064 RESID 233 (Q): H 8.008 8.008 8.206 -0.198 RESID 234 (Q): N 119.836 119.836 122.746 -2.910 RESID 234 (Q): HA 4.263 4.263 4.437 -0.174 RESID 234 (Q): C 178.700 178.700 176.988 1.712 RESID 234 (Q): CA 56.700 56.700 56.496 0.204 RESID 234 (Q): CB 29.100 29.100 29.140 -0.040 RESID 234 (Q): H 8.078 8.078 8.615 -0.537 RESID 235 (Q): N 120.341 120.341 118.796 1.545 RESID 235 (Q): HA 4.288 4.288 4.387 -0.099 RESID 235 (Q): C 178.400 178.400 176.802 1.598 RESID 235 (Q): CA 56.400 56.400 56.591 -0.191 RESID 235 (Q): CB 29.300 29.300 30.293 -0.993 RESID 235 (Q): H 8.226 8.226 8.066 0.160 RESID 236 (Q): N 120.708 120.708 119.337 1.371 RESID 236 (Q): HA 4.316 4.316 4.471 -0.155 RESID 236 (Q): C 177.800 177.800 174.311 3.489 RESID 236 (Q): CA 55.900 55.900 54.419 1.481 RESID 236 (Q): CB 29.500 29.500 29.524 -0.024 RESID 236 (Q): H 8.253 8.253 8.381 -0.128 RESID 237 (A): N 125.698 125.698 128.876 -3.178 RESID 237 (A): HA 4.336 4.336 4.255 0.081 RESID 237 (A): C 179.000 179.000 177.600 1.400 RESID 237 (A): CA 52.800 52.800 52.344 0.456 RESID 237 (A): CB 19.300 19.300 19.684 -0.384 RESID 237 (A): H 8.237 8.237 8.373 -0.136 N HA C CA CB H RESID 160 (R): 1.881 -0.107 2.592 0.338 -0.069 0.503 RESID 161 (Q): 0.457 -0.078 3.175 0.223 -0.383 0.123 RESID 162 (L): 0.585 -0.057 3.850 0.628 0.550 0.093 RESID 163 (T): -4.897 -0.026 ----- -0.083 -1.163 0.337 RESID 164 (P): ----- 0.101 2.657 0.409 -0.257 ----- RESID 165 (Q): 0.037 -0.041 2.982 0.528 0.283 -0.373 RESID 166 (Q): 1.991 -0.225 2.474 0.529 0.649 0.260 RESID 167 (Q): -1.019 -0.083 1.745 -0.448 0.357 0.347 RESID 168 (Q): 0.317 0.009 1.896 0.552 0.031 0.024 RESID 169 (L): 1.517 0.025 2.711 0.306 0.106 -0.117 RESID 170 (V): 3.387 -0.187 3.420 1.400 0.647 0.731 RESID 171 (N): 2.686 -0.128 3.516 0.722 -1.159 0.504 RESID 172 (Q): 2.194 -0.074 3.767 0.668 0.002 0.788 RESID 173 (M): 0.987 -0.120 4.507 1.158 -0.283 0.561 RESID 174 (K): -3.544 -0.151 0.727 -1.053 -0.356 0.182 RESID 175 (V): 15.578 0.406 2.808 -1.084 3.391 -1.460 RESID 176 (A): -4.178 -0.288 ----- 0.399 -2.409 -0.375 RESID 177 (P): ----- -0.549 3.833 1.174 -1.268 ----- RESID 178 (I): 6.988 -0.091 ----- -0.308 2.639 0.548 RESID 179 (P): ----- 0.018 3.669 0.525 0.243 ----- RESID 180 (K): 3.573 0.011 1.327 -0.298 0.227 0.426 RESID 181 (Q): -1.577 0.020 0.893 0.071 -0.958 0.441 RESID 182 (L): -2.526 0.022 1.102 0.254 -1.093 -0.226 RESID 183 (L): -0.168 -0.252 2.297 0.303 0.811 -0.072 RESID 184 (Q): -4.139 -0.118 1.603 0.032 0.793 -0.312 RESID 185 (R): -2.285 -0.148 1.673 -0.224 -0.734 -0.009 RESID 186 (I): -1.082 -0.011 ----- 0.279 -0.428 0.337 RESID 187 (P): ----- -0.516 1.546 1.901 -0.235 ----- RESID 188 (N): -4.194 -0.091 3.336 -0.679 -0.187 -0.366 RESID 189 (I): 2.176 -0.210 ----- -0.319 -1.653 -0.103 RESID 190 (P): ----- -0.186 ----- 0.272 -0.331 ----- RESID 191 (P): ----- 0.174 1.760 -0.293 -0.021 ----- RESID 192 (N): -1.883 -0.075 2.266 -0.306 -0.757 -0.510 RESID 193 (I): 6.978 -0.247 3.036 -0.937 -3.057 -0.182 RESID 194 (N): 5.520 -0.021 1.142 -0.108 -0.047 0.409 RESID 195 (T): -9.118 0.584 2.631 -4.768 4.539 -0.330 RESID 196 (W): -3.739 0.323 3.762 -1.737 0.175 1.366 RESID 197 (Q): 4.977 0.088 3.250 1.122 0.529 -0.096 RESID 198 (Q): 0.533 -0.055 3.250 0.500 0.865 -0.326 RESID 199 (V): 0.077 -0.274 2.373 1.275 0.634 -0.122 RESID 200 (T): -0.428 -0.230 3.170 1.835 -0.015 1.010 RESID 201 (A): 0.201 -0.347 3.496 0.838 -0.821 -0.324 RESID 202 (L): 1.889 -0.606 3.793 0.897 0.928 0.197 RESID 203 (A): 1.364 0.003 4.632 0.716 -0.151 0.528 RESID 204 (Q): 2.695 0.011 2.308 0.825 -0.322 0.831 RESID 205 (Q): -0.073 0.029 1.682 -0.128 0.767 0.077 RESID 206 (K): -2.114 -0.018 2.733 0.400 -1.050 0.504 RESID 207 (L): 0.862 0.057 3.535 0.810 0.008 0.059 RESID 208 (L): -3.337 0.331 2.529 -0.819 0.755 -0.535 RESID 209 (T): -0.866 -0.404 ----- 2.087 -1.202 -0.188 RESID 210 (P): ----- 0.004 3.649 0.973 -0.170 ----- RESID 211 (Q): -1.005 0.002 3.432 0.989 -0.377 0.350 RESID 212 (D): 4.051 -0.116 2.773 1.481 1.232 0.354 RESID 213 (M): -1.416 0.239 2.478 -2.423 -1.365 0.254 RESID 214 (E): 2.638 -0.153 4.257 0.952 -0.233 0.162 RESID 215 (A): 0.795 0.015 3.948 0.754 -0.668 0.407 RESID 216 (A): -0.966 0.004 1.967 0.379 -0.659 0.129 RESID 217 (K): -0.111 -0.267 3.058 1.066 0.621 0.444 RESID 218 (Q): -1.316 -0.052 3.211 0.646 0.350 -0.102 RESID 219 (V): -1.737 0.047 1.280 -0.103 0.470 0.253 RESID 220 (Y): 4.513 -0.504 1.467 0.076 -0.175 0.547 RESID 221 (K): -0.910 -0.249 2.807 0.592 -0.398 -0.225 RESID 222 (I): -0.190 -0.027 3.084 -0.002 0.291 -0.112 RESID 223 (H): 1.830 0.246 2.088 -1.913 2.608 0.539 RESID 224 (Q): -1.184 -0.207 2.199 0.692 0.935 0.592 RESID 225 (Q): -2.558 -0.093 2.473 0.103 -0.124 0.150 RESID 226 (L): 0.110 -0.052 3.436 0.583 0.827 0.491 RESID 227 (L): 1.138 0.183 2.668 -0.291 0.465 0.581 RESID 228 (F): 0.092 0.293 2.819 -1.852 -0.251 0.487 RESID 229 (K): 0.625 0.083 1.641 -0.859 0.012 0.165 RESID 230 (A): 0.067 0.088 2.036 -0.772 0.091 -0.304 RESID 231 (R): 1.653 0.040 2.173 -0.236 -0.352 0.446 RESID 232 (L): -0.264 -0.005 3.506 0.329 -0.747 0.488 RESID 233 (Q): 0.773 -0.032 2.328 0.302 0.064 -0.198 RESID 234 (Q): -2.910 -0.174 1.712 0.204 -0.040 -0.537 RESID 235 (Q): 1.545 -0.099 1.598 -0.191 -0.993 0.160 RESID 236 (Q): 1.371 -0.155 3.489 1.481 -0.024 -0.128 RESID 237 (A): -3.178 0.081 1.400 0.456 -0.384 -0.136 DATA CS_STAT_INFO N RMS: 3.308 ppm Count: 71 Average Difference: -0.306 +/- 3.318 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 79 Average Difference: 0.061 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 2.795 ppm Count: 72 Average Difference: -2.645 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 79 Average Difference: -0.166 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 79 Average Difference: -0.009 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 71 Average Difference: -0.147 +/- 0.434 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.653 -0.300 RESID 159 (R): C 178.200 178.200 176.919 1.281 RESID 159 (R): CA 56.300 56.300 56.353 -0.053 RESID 159 (R): CB 30.900 30.900 31.962 -1.062 RESID 160 (R): N 123.623 123.623 118.890 4.733 RESID 160 (R): HA 4.306 4.306 4.572 -0.266 RESID 160 (R): C 178.000 178.000 176.054 1.946 RESID 160 (R): CA 56.100 56.100 56.862 -0.762 RESID 160 (R): CB 31.000 31.000 32.631 -1.631 RESID 160 (R): H 8.558 8.558 8.502 0.056 RESID 161 (Q): N 122.962 122.962 118.973 3.989 RESID 161 (Q): HA 4.355 4.355 4.654 -0.299 RESID 161 (Q): C 177.900 177.900 174.063 3.837 RESID 161 (Q): CA 55.500 55.500 55.121 0.379 RESID 161 (Q): CB 29.600 29.600 32.272 -2.672 RESID 161 (Q): H 8.515 8.515 7.966 0.549 RESID 162 (L): N 124.755 124.755 120.281 4.474 RESID 162 (L): HA 4.577 4.577 4.096 0.481 RESID 162 (L): C 180.500 180.500 175.267 5.233 RESID 162 (L): CA 54.700 54.700 54.606 0.094 RESID 162 (L): CB 42.900 42.900 41.575 1.325 RESID 162 (L): H 8.480 8.480 8.427 0.053 RESID 163 (T): N 114.727 114.727 112.748 1.979 RESID 163 (T): HA 4.596 4.596 4.693 -0.097 RESID 163 (T): CA 60.200 60.200 59.866 0.334 RESID 163 (T): CB 68.200 68.200 69.643 -1.443 RESID 163 (T): H 8.623 8.623 7.944 0.679 RESID 164 (P): HA 4.263 4.263 4.231 0.032 RESID 164 (P): C 181.600 181.600 178.981 2.619 RESID 164 (P): CA 65.900 65.900 65.896 0.004 RESID 164 (P): CB 31.600 31.600 31.851 -0.251 RESID 165 (Q): N 116.429 116.429 116.525 -0.096 RESID 165 (Q): HA 4.063 4.063 4.176 -0.113 RESID 165 (Q): C 181.300 181.300 178.680 2.620 RESID 165 (Q): CA 59.500 59.500 58.971 0.529 RESID 165 (Q): CB 28.300 28.300 27.949 0.351 RESID 165 (Q): H 8.439 8.439 8.651 -0.212 RESID 166 (Q): N 120.164 120.164 119.314 0.850 RESID 166 (Q): HA 3.948 3.948 4.061 -0.113 RESID 166 (Q): C 180.600 180.600 178.336 2.264 RESID 166 (Q): CA 58.700 58.700 58.420 0.280 RESID 166 (Q): CB 29.300 29.300 28.700 0.600 RESID 166 (Q): H 7.760 7.760 7.653 0.107 RESID 167 (Q): N 119.164 119.164 119.741 -0.577 RESID 167 (Q): HA 3.860 3.860 3.971 -0.111 RESID 167 (Q): C 180.300 180.300 178.694 1.606 RESID 167 (Q): CA 58.600 58.600 59.170 -0.571 RESID 167 (Q): CB 29.000 29.000 28.651 0.349 RESID 167 (Q): H 8.787 8.787 8.802 -0.015 RESID 168 (Q): N 118.139 118.139 117.022 1.117 RESID 168 (Q): HA 4.111 4.111 4.220 -0.109 RESID 168 (Q): C 180.600 180.600 178.285 2.315 RESID 168 (Q): CA 58.900 58.900 57.395 1.505 RESID 168 (Q): CB 28.500 28.500 28.638 -0.138 RESID 168 (Q): H 7.987 7.987 7.741 0.246 RESID 169 (L): N 120.649 120.649 119.737 0.912 RESID 169 (L): HA 4.138 4.138 4.143 -0.005 RESID 169 (L): C 181.300 181.300 178.910 2.390 RESID 169 (L): CA 58.100 58.100 57.661 0.438 RESID 169 (L): CB 41.600 41.600 42.079 -0.479 RESID 169 (L): H 7.457 7.457 7.578 -0.121 RESID 170 (V): N 119.772 119.772 114.240 5.532 RESID 170 (V): HA 3.570 3.570 3.877 -0.307 RESID 170 (V): C 180.700 180.700 177.515 3.185 RESID 170 (V): CA 66.700 66.700 64.823 1.877 RESID 170 (V): CB 31.700 31.700 31.680 0.020 RESID 170 (V): H 8.101 8.101 7.889 0.212 RESID 171 (N): N 118.278 118.278 118.089 0.189 RESID 171 (N): HA 4.454 4.454 4.548 -0.094 RESID 171 (N): C 180.800 180.800 177.677 3.123 RESID 171 (N): CA 56.000 56.000 56.060 -0.060 RESID 171 (N): CB 37.600 37.600 38.725 -1.125 RESID 171 (N): H 8.253 8.253 7.956 0.297 RESID 172 (Q): N 120.079 120.079 117.882 2.197 RESID 172 (Q): HA 4.152 4.152 4.305 -0.153 RESID 172 (Q): C 181.100 181.100 176.895 4.205 RESID 172 (Q): CA 58.600 58.600 57.057 1.543 RESID 172 (Q): CB 28.800 28.800 28.428 0.372 RESID 172 (Q): H 8.112 8.112 7.671 0.441 RESID 173 (M): N 118.323 118.323 116.476 1.847 RESID 173 (M): HA 4.266 4.266 4.584 -0.318 RESID 173 (M): C 180.300 180.300 176.521 3.779 RESID 173 (M): CA 57.300 57.300 54.081 3.219 RESID 173 (M): CB 31.400 31.400 31.958 -0.558 RESID 173 (M): H 8.371 8.371 7.595 0.776 RESID 174 (K): N 117.179 117.179 119.902 -2.723 RESID 174 (K): HA 4.450 4.450 4.233 0.217 RESID 174 (K): C 178.400 178.400 176.604 1.796 RESID 174 (K): CA 55.800 55.800 58.340 -2.540 RESID 174 (K): CB 33.600 33.600 33.161 0.438 RESID 174 (K): H 7.798 7.798 7.607 0.191 RESID 175 (V): N 135.773 135.773 115.962 19.811 RESID 175 (V): HA 4.674 4.674 4.420 0.254 RESID 175 (V): C 177.700 177.700 174.537 3.163 RESID 175 (V): CA 60.100 60.100 59.969 0.131 RESID 175 (V): CB 33.200 33.200 31.406 1.794 RESID 175 (V): H 6.894 6.894 7.677 -0.783 RESID 176 (A): N 127.267 127.267 129.900 -2.633 RESID 176 (A): HA 4.653 4.653 5.008 -0.355 RESID 176 (A): CA 50.200 50.200 49.405 0.795 RESID 176 (A): CB 18.800 18.800 20.902 -2.102 RESID 176 (A): H 7.508 7.508 8.300 -0.792 RESID 177 (P): HA 4.439 4.439 4.961 -0.522 RESID 177 (P): C 179.700 179.700 175.795 3.905 RESID 177 (P): CA 62.900 62.900 61.632 1.268 RESID 177 (P): CB 31.400 31.400 32.361 -0.961 RESID 178 (I): N 128.957 128.957 123.271 5.686 RESID 178 (I): HA 3.571 3.571 3.577 -0.006 RESID 178 (I): CA 59.700 59.700 60.194 -0.494 RESID 178 (I): CB 39.300 39.300 37.004 2.296 RESID 178 (I): H 8.659 8.659 8.198 0.461 RESID 179 (P): HA 4.298 4.298 4.457 -0.159 RESID 179 (P): C 180.600 180.600 177.188 3.412 RESID 179 (P): CA 62.900 62.900 62.259 0.641 RESID 179 (P): CB 32.600 32.600 32.409 0.191 RESID 180 (K): N 126.052 126.052 121.370 4.682 RESID 180 (K): HA 3.848 3.848 3.948 -0.100 RESID 180 (K): C 180.300 180.300 178.897 1.403 RESID 180 (K): CA 60.200 60.200 59.733 0.467 RESID 180 (K): CB 32.400 32.400 31.739 0.661 RESID 180 (K): H 8.871 8.871 8.586 0.285 RESID 181 (Q): N 115.658 115.658 117.695 -2.037 RESID 181 (Q): HA 4.102 4.102 4.126 -0.024 RESID 181 (Q): C 179.000 179.000 178.278 0.722 RESID 181 (Q): CA 58.600 58.600 58.877 -0.277 RESID 181 (Q): CB 27.400 27.400 27.824 -0.424 RESID 181 (Q): H 9.038 9.038 8.572 0.466 RESID 182 (L): N 117.088 117.088 120.148 -3.060 RESID 182 (L): HA 4.231 4.231 4.186 0.045 RESID 182 (L): C 180.300 180.300 179.105 1.195 RESID 182 (L): CA 56.600 56.600 57.454 -0.854 RESID 182 (L): CB 40.900 40.900 41.731 -0.831 RESID 182 (L): H 7.309 7.309 7.373 -0.064 RESID 183 (L): N 120.917 120.917 119.973 0.944 RESID 183 (L): HA 3.699 3.699 3.884 -0.185 RESID 183 (L): C 181.300 181.300 179.365 1.935 RESID 183 (L): CA 57.900 57.900 57.516 0.384 RESID 183 (L): CB 42.400 42.400 41.209 1.191 RESID 183 (L): H 7.842 7.842 8.161 -0.319 RESID 184 (Q): N 112.112 112.112 117.856 -5.744 RESID 184 (Q): HA 4.082 4.082 4.096 -0.014 RESID 184 (Q): C 178.800 178.800 177.325 1.475 RESID 184 (Q): CA 57.300 57.300 58.135 -0.835 RESID 184 (Q): CB 28.500 28.500 28.392 0.108 RESID 184 (Q): H 7.505 7.505 7.850 -0.345 RESID 185 (R): N 116.659 116.659 118.022 -1.363 RESID 185 (R): HA 4.187 4.187 4.319 -0.132 RESID 185 (R): C 177.900 177.900 176.112 1.788 RESID 185 (R): CA 56.600 56.600 57.329 -0.729 RESID 185 (R): CB 30.700 30.700 31.801 -1.101 RESID 185 (R): H 7.488 7.488 7.743 -0.255 RESID 186 (I): N 121.078 121.078 117.240 3.838 RESID 186 (I): HA 4.352 4.352 4.590 -0.238 RESID 186 (I): CA 59.300 59.300 57.961 1.339 RESID 186 (I): CB 37.800 37.800 37.964 -0.164 RESID 186 (I): H 7.630 7.630 7.299 0.331 RESID 187 (P): HA 4.256 4.256 4.595 -0.339 RESID 187 (P): C 178.500 178.500 176.395 2.105 RESID 187 (P): CA 64.100 64.100 61.823 2.277 RESID 187 (P): CB 32.400 32.400 32.344 0.056 RESID 188 (N): N 110.335 110.335 117.030 -6.695 RESID 188 (N): HA 4.398 4.398 4.512 -0.114 RESID 188 (N): C 177.500 177.500 174.073 3.427 RESID 188 (N): CA 54.400 54.400 53.878 0.522 RESID 188 (N): CB 37.700 37.700 36.923 0.777 RESID 188 (N): H 8.464 8.464 8.627 -0.163 RESID 189 (I): N 117.608 117.608 115.039 2.569 RESID 189 (I): HA 4.416 4.416 4.546 -0.130 RESID 189 (I): CA 58.100 58.100 58.177 -0.077 RESID 189 (I): CB 38.600 38.600 38.831 -0.231 RESID 189 (I): H 7.325 7.325 7.749 -0.424 RESID 190 (P): HA 4.749 4.749 4.377 0.372 RESID 190 (P): CA 61.700 61.700 65.047 -3.348 RESID 190 (P): CB 31.000 31.000 30.272 0.728 RESID 191 (P): HA 4.391 4.391 4.307 0.084 RESID 191 (P): C 178.600 178.600 176.521 2.079 RESID 191 (P): CA 63.700 63.700 63.665 0.035 RESID 191 (P): CB 32.000 32.000 31.865 0.135 RESID 192 (N): N 112.827 112.827 116.076 -3.249 RESID 192 (N): HA 4.456 4.456 4.331 0.125 RESID 192 (N): C 176.500 176.500 173.465 3.035 RESID 192 (N): CA 53.700 53.700 53.698 0.002 RESID 192 (N): CB 37.300 37.300 37.836 -0.536 RESID 192 (N): H 8.256 8.256 8.498 -0.242 RESID 193 (I): N 119.133 119.133 117.491 1.642 RESID 193 (I): HA 4.144 4.144 4.176 -0.032 RESID 193 (I): C 177.200 177.200 175.157 2.043 RESID 193 (I): CA 59.100 59.100 60.729 -1.629 RESID 193 (I): CB 37.000 37.000 39.265 -2.265 RESID 193 (I): H 7.166 7.166 7.676 -0.510 RESID 194 (N): N 121.068 121.068 119.621 1.447 RESID 194 (N): HA 4.667 4.667 4.693 -0.026 RESID 194 (N): C 175.600 175.600 174.820 0.780 RESID 194 (N): CA 53.400 53.400 53.807 -0.407 RESID 194 (N): CB 40.400 40.400 39.609 0.791 RESID 194 (N): H 8.764 8.764 8.527 0.237 RESID 195 (T): N 106.795 106.795 117.631 -10.836 RESID 195 (T): HA 4.924 4.924 4.447 0.477 RESID 195 (T): C 178.000 178.000 175.411 2.589 RESID 195 (T): CA 58.800 58.800 64.232 -5.432 RESID 195 (T): CB 73.500 73.500 68.362 5.138 RESID 195 (T): H 7.527 7.527 8.012 -0.485 RESID 196 (W): N 123.744 123.744 128.754 -5.010 RESID 196 (W): HA 4.533 4.533 4.219 0.314 RESID 196 (W): C 182.300 182.300 178.481 3.819 RESID 196 (W): CA 60.100 60.100 62.292 -2.192 RESID 196 (W): CB 29.400 29.400 29.291 0.109 RESID 196 (W): H 10.363 10.363 8.968 1.395 RESID 197 (Q): N 120.207 120.207 115.939 4.268 RESID 197 (Q): HA 4.268 4.268 4.097 0.171 RESID 197 (Q): C 180.900 180.900 178.037 2.863 RESID 197 (Q): CA 59.500 59.500 59.026 0.474 RESID 197 (Q): CB 28.500 28.500 27.640 0.860 RESID 197 (Q): H 8.550 8.550 8.845 -0.295 RESID 198 (Q): N 118.163 118.163 116.664 1.499 RESID 198 (Q): HA 4.191 4.191 4.308 -0.117 RESID 198 (Q): C 181.500 181.500 178.002 3.498 RESID 198 (Q): CA 58.500 58.500 57.425 1.075 RESID 198 (Q): CB 30.400 30.400 29.331 1.069 RESID 198 (Q): H 7.594 7.594 7.714 -0.120 RESID 199 (V): N 121.112 121.112 119.267 1.845 RESID 199 (V): HA 3.479 3.479 3.797 -0.318 RESID 199 (V): C 180.000 180.000 177.994 2.006 RESID 199 (V): CA 67.500 67.500 65.633 1.867 RESID 199 (V): CB 32.000 32.000 32.117 -0.117 RESID 199 (V): H 8.116 8.116 8.124 -0.008 RESID 200 (T): N 113.870 113.870 112.939 0.931 RESID 200 (T): HA 3.904 3.904 4.059 -0.155 RESID 200 (T): C 178.900 178.900 176.002 2.898 RESID 200 (T): CA 67.000 67.000 65.206 1.794 RESID 200 (T): CB 68.500 68.500 68.582 -0.082 RESID 200 (T): H 8.726 8.726 8.630 0.096 RESID 201 (A): N 124.369 124.369 124.545 -0.176 RESID 201 (A): HA 4.280 4.280 4.096 0.184 RESID 201 (A): C 182.700 182.700 179.096 3.604 RESID 201 (A): CA 55.500 55.500 54.679 0.821 RESID 201 (A): CB 17.900 17.900 18.168 -0.268 RESID 201 (A): H 7.539 7.539 8.131 -0.592 RESID 202 (L): N 117.896 117.896 117.934 -0.038 RESID 202 (L): HA 4.068 4.068 3.955 0.113 RESID 202 (L): C 182.200 182.200 178.644 3.556 RESID 202 (L): CA 58.100 58.100 57.452 0.648 RESID 202 (L): CB 41.800 41.800 41.505 0.295 RESID 202 (L): H 7.716 7.716 7.652 0.064 RESID 203 (A): N 121.746 121.746 121.456 0.290 RESID 203 (A): HA 4.184 4.184 4.079 0.105 RESID 203 (A): C 184.300 184.300 179.828 4.472 RESID 203 (A): CA 55.400 55.400 54.591 0.809 RESID 203 (A): CB 18.100 18.100 18.667 -0.567 RESID 203 (A): H 8.117 8.117 7.957 0.160 RESID 204 (Q): N 120.247 120.247 116.881 3.366 RESID 204 (Q): HA 4.088 4.088 4.039 0.049 RESID 204 (Q): C 180.100 180.100 177.927 2.173 RESID 204 (Q): CA 58.900 58.900 58.214 0.686 RESID 204 (Q): CB 28.500 28.500 28.784 -0.284 RESID 204 (Q): H 8.515 8.515 7.546 0.969 RESID 205 (Q): N 116.167 116.167 115.815 0.352 RESID 205 (Q): HA 4.290 4.290 4.418 -0.128 RESID 205 (Q): C 176.700 176.700 175.512 1.188 RESID 205 (Q): CA 55.900 55.900 55.009 0.891 RESID 205 (Q): CB 30.000 30.000 29.185 0.815 RESID 205 (Q): H 7.534 7.534 7.613 -0.079 RESID 206 (K): N 113.354 113.354 116.305 -2.951 RESID 206 (K): HA 4.118 4.118 4.057 0.061 RESID 206 (K): C 178.700 178.700 176.689 2.011 RESID 206 (K): CA 57.500 57.500 57.077 0.423 RESID 206 (K): CB 28.300 28.300 29.915 -1.615 RESID 206 (K): H 7.957 7.957 7.699 0.258 RESID 207 (L): N 116.944 116.944 118.023 -1.079 RESID 207 (L): HA 4.423 4.423 4.288 0.135 RESID 207 (L): C 180.000 180.000 176.557 3.443 RESID 207 (L): CA 55.300 55.300 54.203 1.097 RESID 207 (L): CB 42.500 42.500 42.370 0.130 RESID 207 (L): H 8.016 8.016 8.122 -0.106 RESID 208 (L): N 117.793 117.793 120.257 -2.464 RESID 208 (L): HA 4.922 4.922 4.576 0.346 RESID 208 (L): C 179.000 179.000 176.474 2.526 RESID 208 (L): CA 53.400 53.400 53.615 -0.215 RESID 208 (L): CB 44.500 44.500 44.350 0.150 RESID 208 (L): H 7.109 7.109 7.657 -0.548 RESID 209 (T): N 115.695 115.695 116.634 -0.939 RESID 209 (T): HA 4.623 4.623 4.695 -0.072 RESID 209 (T): CA 60.700 60.700 59.704 0.996 RESID 209 (T): CB 69.000 69.000 68.972 0.028 RESID 209 (T): H 9.460 9.460 9.137 0.323 RESID 210 (P): HA 4.275 4.275 4.097 0.178 RESID 210 (P): C 181.700 181.700 178.886 2.814 RESID 210 (P): CA 66.000 66.000 66.112 -0.112 RESID 210 (P): CB 31.600 31.600 31.750 -0.149 RESID 211 (Q): N 116.837 116.837 116.048 0.789 RESID 211 (Q): HA 4.119 4.119 4.076 0.043 RESID 211 (Q): C 181.500 181.500 177.873 3.627 RESID 211 (Q): CA 59.800 59.800 59.000 0.800 RESID 211 (Q): CB 28.100 28.100 28.418 -0.318 RESID 211 (Q): H 8.229 8.229 8.626 -0.397 RESID 212 (D): N 123.621 123.621 120.106 3.515 RESID 212 (D): HA 4.353 4.353 4.429 -0.076 RESID 212 (D): C 181.100 181.100 178.428 2.672 RESID 212 (D): CA 57.900 57.900 56.823 1.077 RESID 212 (D): CB 41.700 41.700 40.431 1.269 RESID 212 (D): H 7.957 7.957 7.493 0.464 RESID 213 (M): N 117.263 117.263 118.808 -1.545 RESID 213 (M): HA 4.380 4.380 4.139 0.241 RESID 213 (M): C 181.000 181.000 178.697 2.303 RESID 213 (M): CA 57.100 57.100 58.036 -0.936 RESID 213 (M): CB 31.200 31.200 31.642 -0.442 RESID 213 (M): H 8.314 8.314 8.379 -0.065 RESID 214 (E): N 120.570 120.570 118.545 2.025 RESID 214 (E): HA 4.085 4.085 4.084 0.001 RESID 214 (E): C 181.700 181.700 178.893 2.807 RESID 214 (E): CA 59.500 59.500 59.286 0.214 RESID 214 (E): CB 29.300 29.300 29.355 -0.055 RESID 214 (E): H 8.039 8.039 7.720 0.319 RESID 215 (A): N 121.915 121.915 121.343 0.572 RESID 215 (A): HA 4.361 4.361 4.183 0.178 RESID 215 (A): C 182.800 182.800 179.672 3.128 RESID 215 (A): CA 55.100 55.100 54.850 0.250 RESID 215 (A): CB 18.500 18.500 18.256 0.244 RESID 215 (A): H 7.571 7.571 7.452 0.119 RESID 216 (A): N 120.749 120.749 120.636 0.113 RESID 216 (A): HA 4.137 4.137 4.196 -0.059 RESID 216 (A): C 180.800 180.800 179.735 1.065 RESID 216 (A): CA 55.700 55.700 55.006 0.694 RESID 216 (A): CB 18.100 18.100 18.337 -0.237 RESID 216 (A): H 8.728 8.728 8.149 0.579 RESID 217 (K): N 117.415 117.415 118.992 -1.577 RESID 217 (K): HA 3.700 3.700 4.037 -0.337 RESID 217 (K): C 181.300 181.300 179.165 2.135 RESID 217 (K): CA 60.200 60.200 59.624 0.576 RESID 217 (K): CB 32.600 32.600 32.343 0.257 RESID 217 (K): H 8.292 8.292 7.708 0.584 RESID 218 (Q): N 118.499 118.499 119.420 -0.921 RESID 218 (Q): HA 4.171 4.171 4.084 0.087 RESID 218 (Q): C 181.500 181.500 178.454 3.046 RESID 218 (Q): CA 59.200 59.200 59.105 0.095 RESID 218 (Q): CB 29.400 29.400 28.681 0.719 RESID 218 (Q): H 7.401 7.401 7.618 -0.217 RESID 219 (V): N 119.685 119.685 119.844 -0.159 RESID 219 (V): HA 3.746 3.746 3.772 -0.026 RESID 219 (V): C 179.400 179.400 178.108 1.292 RESID 219 (V): CA 66.800 66.800 66.482 0.318 RESID 219 (V): CB 31.900 31.900 31.137 0.763 RESID 219 (V): H 8.036 8.036 7.642 0.394 RESID 220 (Y): N 123.794 123.794 121.149 2.645 RESID 220 (Y): HA 3.725 3.725 4.105 -0.380 RESID 220 (Y): C 179.300 179.300 177.809 1.491 RESID 220 (Y): CA 62.200 62.200 61.694 0.506 RESID 220 (Y): CB 38.000 38.000 38.001 -0.001 RESID 220 (Y): H 8.802 8.802 7.918 0.884 RESID 221 (K): N 117.772 117.772 119.118 -1.346 RESID 221 (K): HA 3.864 3.864 3.788 0.076 RESID 221 (K): C 181.700 181.700 179.194 2.506 RESID 221 (K): CA 59.800 59.800 59.696 0.104 RESID 221 (K): CB 32.200 32.200 32.461 -0.261 RESID 221 (K): H 7.452 7.452 7.810 -0.358 RESID 222 (I): N 119.985 119.985 120.231 -0.246 RESID 222 (I): HA 3.757 3.757 3.639 0.118 RESID 222 (I): C 180.700 180.700 177.823 2.877 RESID 222 (I): CA 65.000 65.000 65.780 -0.780 RESID 222 (I): CB 38.200 38.200 38.080 0.120 RESID 222 (I): H 7.673 7.673 8.259 -0.586 RESID 223 (H): N 121.506 121.506 119.296 2.210 RESID 223 (H): HA 4.343 4.343 4.165 0.178 RESID 223 (H): C 179.400 179.400 177.778 1.622 RESID 223 (H): CA 57.500 57.500 59.440 -1.940 RESID 223 (H): CB 32.800 32.800 30.356 2.444 RESID 223 (H): H 8.943 8.943 8.355 0.588 RESID 224 (Q): N 117.421 117.421 116.474 0.947 RESID 224 (Q): HA 3.720 3.720 3.822 -0.102 RESID 224 (Q): C 180.200 180.200 178.236 1.964 RESID 224 (Q): CA 59.800 59.800 59.166 0.634 RESID 224 (Q): CB 29.500 29.500 27.991 1.509 RESID 224 (Q): H 8.526 8.526 7.875 0.651 RESID 225 (Q): N 117.385 117.385 119.346 -1.961 RESID 225 (Q): HA 4.017 4.017 4.135 -0.118 RESID 225 (Q): C 181.100 181.100 178.374 2.726 RESID 225 (Q): CA 59.200 59.200 58.465 0.735 RESID 225 (Q): CB 28.400 28.400 28.608 -0.208 RESID 225 (Q): H 7.673 7.673 7.471 0.202 RESID 226 (L): N 120.608 120.608 122.118 -1.510 RESID 226 (L): HA 4.126 4.126 4.113 0.013 RESID 226 (L): C 182.700 182.700 178.687 4.013 RESID 226 (L): CA 58.200 58.200 57.972 0.228 RESID 226 (L): CB 42.000 42.000 41.974 0.026 RESID 226 (L): H 8.227 8.227 7.811 0.416 RESID 227 (L): N 120.607 120.607 118.267 2.340 RESID 227 (L): HA 4.108 4.108 3.912 0.196 RESID 227 (L): C 181.900 181.900 179.103 2.797 RESID 227 (L): CA 57.700 57.700 57.681 0.019 RESID 227 (L): CB 41.900 41.900 41.409 0.491 RESID 227 (L): H 8.273 8.273 8.123 0.150 RESID 228 (F): N 119.975 119.975 119.863 0.112 RESID 228 (F): HA 4.315 4.315 4.067 0.248 RESID 228 (F): C 180.100 180.100 177.048 3.052 RESID 228 (F): CA 60.200 60.200 61.574 -1.374 RESID 228 (F): CB 39.000 39.000 39.146 -0.146 RESID 228 (F): H 8.469 8.469 7.462 1.008 RESID 229 (K): N 119.148 119.148 118.101 1.047 RESID 229 (K): HA 4.012 4.012 3.932 0.080 RESID 229 (K): C 180.400 180.400 178.787 1.613 RESID 229 (K): CA 58.800 58.800 58.206 0.594 RESID 229 (K): CB 32.300 32.300 31.656 0.644 RESID 229 (K): H 8.143 8.143 7.839 0.304 RESID 230 (A): N 121.483 121.483 121.296 0.187 RESID 230 (A): HA 4.224 4.224 4.195 0.029 RESID 230 (A): C 181.600 181.600 179.156 2.444 RESID 230 (A): CA 54.200 54.200 54.515 -0.315 RESID 230 (A): CB 18.500 18.500 18.298 0.202 RESID 230 (A): H 7.886 7.886 7.851 0.035 RESID 231 (R): N 118.073 118.073 116.998 1.075 RESID 231 (R): HA 4.189 4.189 4.115 0.074 RESID 231 (R): C 179.900 179.900 177.783 2.117 RESID 231 (R): CA 57.600 57.600 57.848 -0.248 RESID 231 (R): CB 30.100 30.100 30.532 -0.432 RESID 231 (R): H 7.849 7.849 7.514 0.335 RESID 232 (L): N 120.575 120.575 118.928 1.647 RESID 232 (L): HA 4.181 4.181 4.120 0.061 RESID 232 (L): C 180.600 180.600 177.232 3.368 RESID 232 (L): CA 56.400 56.400 55.386 1.014 RESID 232 (L): CB 42.000 42.000 42.554 -0.554 RESID 232 (L): H 7.847 7.847 7.211 0.636 RESID 233 (Q): N 118.890 118.890 116.358 2.532 RESID 233 (Q): HA 4.220 4.220 4.011 0.209 RESID 233 (Q): C 179.100 179.100 176.089 3.011 RESID 233 (Q): CA 56.900 56.900 56.067 0.833 RESID 233 (Q): CB 29.000 29.000 28.483 0.517 RESID 233 (Q): H 8.008 8.008 7.926 0.082 RESID 234 (Q): N 119.836 119.836 121.296 -1.460 RESID 234 (Q): HA 4.263 4.263 4.198 0.065 RESID 234 (Q): C 178.700 178.700 175.568 3.132 RESID 234 (Q): CA 56.700 56.700 56.846 -0.146 RESID 234 (Q): CB 29.100 29.100 29.134 -0.034 RESID 234 (Q): H 8.078 8.078 8.521 -0.443 RESID 235 (Q): N 120.341 120.341 117.122 3.219 RESID 235 (Q): HA 4.288 4.288 4.581 -0.293 RESID 235 (Q): C 178.400 178.400 174.456 3.944 RESID 235 (Q): CA 56.400 56.400 55.169 1.231 RESID 235 (Q): CB 29.300 29.300 30.366 -1.066 RESID 235 (Q): H 8.226 8.226 7.811 0.415 RESID 236 (Q): N 120.708 120.708 121.848 -1.140 RESID 236 (Q): HA 4.316 4.316 4.457 -0.141 RESID 236 (Q): C 177.800 177.800 175.103 2.697 RESID 236 (Q): CA 55.900 55.900 55.495 0.405 RESID 236 (Q): CB 29.500 29.500 30.084 -0.584 RESID 236 (Q): H 8.253 8.253 8.469 -0.216 RESID 237 (A): N 125.698 125.698 127.518 -1.820 RESID 237 (A): HA 4.336 4.336 4.488 -0.152 RESID 237 (A): C 179.000 179.000 177.577 1.423 RESID 237 (A): CA 52.800 52.800 52.857 -0.057 RESID 237 (A): CB 19.300 19.300 19.364 -0.064 RESID 237 (A): H 8.237 8.237 8.574 -0.337 N HA C CA CB H RESID 160 (R): 4.733 -0.266 1.946 -0.762 -1.631 0.056 RESID 161 (Q): 3.989 -0.299 3.837 0.379 -2.672 0.549 RESID 162 (L): 4.474 0.481 5.233 0.094 1.325 0.053 RESID 163 (T): 1.979 -0.097 ----- 0.334 -1.443 0.679 RESID 164 (P): ----- 0.032 2.619 0.004 -0.251 ----- RESID 165 (Q): -0.096 -0.113 2.620 0.529 0.351 -0.212 RESID 166 (Q): 0.850 -0.113 2.264 0.280 0.600 0.107 RESID 167 (Q): -0.577 -0.111 1.606 -0.571 0.349 -0.015 RESID 168 (Q): 1.117 -0.109 2.315 1.505 -0.138 0.246 RESID 169 (L): 0.912 -0.005 2.390 0.438 -0.479 -0.121 RESID 170 (V): 5.532 -0.307 3.185 1.877 0.020 0.212 RESID 171 (N): 0.189 -0.094 3.123 -0.060 -1.125 0.297 RESID 172 (Q): 2.197 -0.153 4.205 1.543 0.372 0.441 RESID 173 (M): 1.847 -0.318 3.779 3.219 -0.558 0.776 RESID 174 (K): -2.723 0.217 1.796 -2.540 0.438 0.191 RESID 175 (V): 19.811 0.254 3.163 0.131 1.794 -0.783 RESID 176 (A): -2.633 -0.355 ----- 0.795 -2.102 -0.792 RESID 177 (P): ----- -0.522 3.905 1.268 -0.961 ----- RESID 178 (I): 5.686 -0.006 ----- -0.494 2.296 0.461 RESID 179 (P): ----- -0.159 3.412 0.641 0.191 ----- RESID 180 (K): 4.682 -0.100 1.403 0.467 0.661 0.285 RESID 181 (Q): -2.037 -0.024 0.722 -0.277 -0.424 0.466 RESID 182 (L): -3.060 0.045 1.195 -0.854 -0.831 -0.064 RESID 183 (L): 0.944 -0.185 1.935 0.384 1.191 -0.319 RESID 184 (Q): -5.744 -0.014 1.475 -0.835 0.108 -0.345 RESID 185 (R): -1.363 -0.132 1.788 -0.729 -1.101 -0.255 RESID 186 (I): 3.838 -0.238 ----- 1.339 -0.164 0.331 RESID 187 (P): ----- -0.339 2.105 2.277 0.056 ----- RESID 188 (N): -6.695 -0.114 3.427 0.522 0.777 -0.163 RESID 189 (I): 2.569 -0.130 ----- -0.077 -0.231 -0.424 RESID 190 (P): ----- 0.372 ----- -3.348 0.728 ----- RESID 191 (P): ----- 0.084 2.079 0.035 0.135 ----- RESID 192 (N): -3.249 0.125 3.035 0.002 -0.536 -0.242 RESID 193 (I): 1.642 -0.032 2.043 -1.629 -2.265 -0.510 RESID 194 (N): 1.447 -0.026 0.780 -0.407 0.791 0.237 RESID 195 (T): -10.836 0.477 2.589 -5.432 5.138 -0.485 RESID 196 (W): -5.010 0.314 3.819 -2.192 0.109 1.395 RESID 197 (Q): 4.268 0.171 2.863 0.474 0.860 -0.295 RESID 198 (Q): 1.499 -0.117 3.498 1.075 1.069 -0.120 RESID 199 (V): 1.845 -0.318 2.006 1.867 -0.117 -0.008 RESID 200 (T): 0.931 -0.155 2.898 1.794 -0.082 0.096 RESID 201 (A): -0.176 0.184 3.604 0.821 -0.268 -0.592 RESID 202 (L): -0.038 0.113 3.556 0.648 0.295 0.064 RESID 203 (A): 0.290 0.105 4.472 0.809 -0.567 0.160 RESID 204 (Q): 3.366 0.049 2.173 0.686 -0.284 0.969 RESID 205 (Q): 0.352 -0.128 1.188 0.891 0.815 -0.079 RESID 206 (K): -2.951 0.061 2.011 0.423 -1.615 0.258 RESID 207 (L): -1.079 0.135 3.443 1.097 0.130 -0.106 RESID 208 (L): -2.464 0.346 2.526 -0.215 0.150 -0.548 RESID 209 (T): -0.939 -0.072 ----- 0.996 0.028 0.323 RESID 210 (P): ----- 0.178 2.814 -0.112 -0.149 ----- RESID 211 (Q): 0.789 0.043 3.627 0.800 -0.318 -0.397 RESID 212 (D): 3.515 -0.076 2.672 1.077 1.269 0.464 RESID 213 (M): -1.545 0.241 2.303 -0.936 -0.442 -0.065 RESID 214 (E): 2.025 0.001 2.807 0.214 -0.055 0.319 RESID 215 (A): 0.572 0.178 3.128 0.250 0.244 0.119 RESID 216 (A): 0.113 -0.059 1.065 0.694 -0.237 0.579 RESID 217 (K): -1.577 -0.337 2.135 0.576 0.257 0.584 RESID 218 (Q): -0.921 0.087 3.046 0.095 0.719 -0.217 RESID 219 (V): -0.159 -0.026 1.292 0.318 0.763 0.394 RESID 220 (Y): 2.645 -0.380 1.491 0.506 -0.001 0.884 RESID 221 (K): -1.346 0.076 2.506 0.104 -0.261 -0.358 RESID 222 (I): -0.246 0.118 2.877 -0.780 0.120 -0.586 RESID 223 (H): 2.210 0.178 1.622 -1.940 2.444 0.588 RESID 224 (Q): 0.947 -0.102 1.964 0.634 1.509 0.651 RESID 225 (Q): -1.961 -0.118 2.726 0.735 -0.208 0.202 RESID 226 (L): -1.510 0.013 4.013 0.228 0.026 0.416 RESID 227 (L): 2.340 0.196 2.797 0.019 0.491 0.150 RESID 228 (F): 0.112 0.248 3.052 -1.374 -0.146 1.008 RESID 229 (K): 1.047 0.080 1.613 0.594 0.644 0.304 RESID 230 (A): 0.187 0.029 2.444 -0.315 0.202 0.035 RESID 231 (R): 1.075 0.074 2.117 -0.248 -0.432 0.335 RESID 232 (L): 1.647 0.061 3.368 1.014 -0.554 0.636 RESID 233 (Q): 2.532 0.209 3.011 0.833 0.517 0.082 RESID 234 (Q): -1.460 0.065 3.132 -0.146 -0.034 -0.443 RESID 235 (Q): 3.219 -0.293 3.944 1.231 -1.066 0.415 RESID 236 (Q): -1.140 -0.141 2.697 0.405 -0.584 -0.216 RESID 237 (A): -1.820 -0.152 1.423 -0.057 -0.064 -0.337 DATA CS_STAT_INFO N RMS: 3.696 ppm Count: 71 Average Difference: -0.572 +/- 3.677 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 79 Average Difference: 0.019 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 2.758 ppm Count: 72 Average Difference: -2.597 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 79 Average Difference: -0.172 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 79 Average Difference: -0.057 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 71 Average Difference: -0.109 +/- 0.442 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.538 -0.185 RESID 159 (R): C 178.200 178.200 176.218 1.982 RESID 159 (R): CA 56.300 56.300 56.878 -0.578 RESID 159 (R): CB 30.900 30.900 30.645 0.255 RESID 160 (R): N 123.623 123.623 123.613 0.010 RESID 160 (R): HA 4.306 4.306 4.342 -0.036 RESID 160 (R): C 178.000 178.000 175.189 2.811 RESID 160 (R): CA 56.100 56.100 55.473 0.627 RESID 160 (R): CB 31.000 31.000 29.365 1.635 RESID 160 (R): H 8.558 8.558 8.524 0.034 RESID 161 (Q): N 122.962 122.962 117.935 5.027 RESID 161 (Q): HA 4.355 4.355 4.279 0.076 RESID 161 (Q): C 177.900 177.900 174.499 3.401 RESID 161 (Q): CA 55.500 55.500 56.489 -0.988 RESID 161 (Q): CB 29.600 29.600 28.083 1.517 RESID 161 (Q): H 8.515 8.515 8.016 0.499 RESID 162 (L): N 124.755 124.755 127.921 -3.166 RESID 162 (L): HA 4.577 4.577 4.717 -0.140 RESID 162 (L): C 180.500 180.500 176.358 4.142 RESID 162 (L): CA 54.700 54.700 56.330 -1.630 RESID 162 (L): CB 42.900 42.900 43.198 -0.298 RESID 162 (L): H 8.480 8.480 8.431 0.049 RESID 163 (T): N 114.727 114.727 109.596 5.131 RESID 163 (T): HA 4.596 4.596 4.754 -0.158 RESID 163 (T): CA 60.200 60.200 58.356 1.844 RESID 163 (T): CB 68.200 68.200 71.013 -2.813 RESID 163 (T): H 8.623 8.623 7.762 0.861 RESID 164 (P): HA 4.263 4.263 4.253 0.010 RESID 164 (P): C 181.600 181.600 178.362 3.238 RESID 164 (P): CA 65.900 65.900 65.048 0.852 RESID 164 (P): CB 31.600 31.600 32.073 -0.473 RESID 165 (Q): N 116.429 116.429 116.734 -0.305 RESID 165 (Q): HA 4.063 4.063 4.165 -0.102 RESID 165 (Q): C 181.300 181.300 178.627 2.673 RESID 165 (Q): CA 59.500 59.500 58.892 0.608 RESID 165 (Q): CB 28.300 28.300 27.521 0.779 RESID 165 (Q): H 8.439 8.439 8.776 -0.337 RESID 166 (Q): N 120.164 120.164 118.684 1.480 RESID 166 (Q): HA 3.948 3.948 4.086 -0.138 RESID 166 (Q): C 180.600 180.600 178.321 2.279 RESID 166 (Q): CA 58.700 58.700 58.900 -0.200 RESID 166 (Q): CB 29.300 29.300 28.535 0.765 RESID 166 (Q): H 7.760 7.760 8.024 -0.264 RESID 167 (Q): N 119.164 119.164 119.477 -0.313 RESID 167 (Q): HA 3.860 3.860 3.970 -0.110 RESID 167 (Q): C 180.300 180.300 178.702 1.598 RESID 167 (Q): CA 58.600 58.600 59.002 -0.402 RESID 167 (Q): CB 29.000 29.000 28.449 0.551 RESID 167 (Q): H 8.787 8.787 8.455 0.332 RESID 168 (Q): N 118.139 118.139 118.073 0.066 RESID 168 (Q): HA 4.111 4.111 4.104 0.007 RESID 168 (Q): C 180.600 180.600 178.221 2.379 RESID 168 (Q): CA 58.900 58.900 58.469 0.431 RESID 168 (Q): CB 28.500 28.500 28.730 -0.230 RESID 168 (Q): H 7.987 7.987 7.697 0.290 RESID 169 (L): N 120.649 120.649 118.614 2.035 RESID 169 (L): HA 4.138 4.138 4.202 -0.064 RESID 169 (L): C 181.300 181.300 179.240 2.060 RESID 169 (L): CA 58.100 58.100 57.180 0.920 RESID 169 (L): CB 41.600 41.600 42.433 -0.833 RESID 169 (L): H 7.457 7.457 7.573 -0.116 RESID 170 (V): N 119.772 119.772 117.575 2.197 RESID 170 (V): HA 3.570 3.570 3.616 -0.046 RESID 170 (V): C 180.700 180.700 177.046 3.654 RESID 170 (V): CA 66.700 66.700 65.681 1.019 RESID 170 (V): CB 31.700 31.700 31.638 0.062 RESID 170 (V): H 8.101 8.101 8.415 -0.314 RESID 171 (N): N 118.278 118.278 116.979 1.299 RESID 171 (N): HA 4.454 4.454 4.468 -0.014 RESID 171 (N): C 180.800 180.800 178.065 2.735 RESID 171 (N): CA 56.000 56.000 56.035 -0.035 RESID 171 (N): CB 37.600 37.600 38.573 -0.973 RESID 171 (N): H 8.253 8.253 7.834 0.419 RESID 172 (Q): N 120.079 120.079 117.854 2.225 RESID 172 (Q): HA 4.152 4.152 4.230 -0.078 RESID 172 (Q): C 181.100 181.100 177.151 3.949 RESID 172 (Q): CA 58.600 58.600 58.024 0.576 RESID 172 (Q): CB 28.800 28.800 28.889 -0.089 RESID 172 (Q): H 8.112 8.112 7.596 0.516 RESID 173 (M): N 118.323 118.323 116.138 2.185 RESID 173 (M): HA 4.266 4.266 4.361 -0.095 RESID 173 (M): C 180.300 180.300 176.852 3.448 RESID 173 (M): CA 57.300 57.300 54.854 2.446 RESID 173 (M): CB 31.400 31.400 31.391 0.009 RESID 173 (M): H 8.371 8.371 7.346 1.025 RESID 174 (K): N 117.179 117.179 119.727 -2.548 RESID 174 (K): HA 4.450 4.450 4.251 0.199 RESID 174 (K): C 178.400 178.400 176.664 1.736 RESID 174 (K): CA 55.800 55.800 57.669 -1.869 RESID 174 (K): CB 33.600 33.600 33.645 -0.045 RESID 174 (K): H 7.798 7.798 7.550 0.248 RESID 175 (V): N 135.773 135.773 115.846 19.927 RESID 175 (V): HA 4.674 4.674 4.628 0.046 RESID 175 (V): C 177.700 177.700 174.348 3.352 RESID 175 (V): CA 60.100 60.100 60.493 -0.393 RESID 175 (V): CB 33.200 33.200 31.654 1.546 RESID 175 (V): H 6.894 6.894 7.354 -0.460 RESID 176 (A): N 127.267 127.267 129.013 -1.746 RESID 176 (A): HA 4.653 4.653 4.883 -0.230 RESID 176 (A): CA 50.200 50.200 50.567 -0.367 RESID 176 (A): CB 18.800 18.800 21.197 -2.397 RESID 176 (A): H 7.508 7.508 8.369 -0.861 RESID 177 (P): HA 4.439 4.439 4.937 -0.498 RESID 177 (P): C 179.700 179.700 176.197 3.503 RESID 177 (P): CA 62.900 62.900 62.016 0.884 RESID 177 (P): CB 31.400 31.400 32.556 -1.156 RESID 178 (I): N 128.957 128.957 123.816 5.141 RESID 178 (I): HA 3.571 3.571 3.754 -0.183 RESID 178 (I): CA 59.700 59.700 59.928 -0.228 RESID 178 (I): CB 39.300 39.300 36.793 2.507 RESID 178 (I): H 8.659 8.659 8.700 -0.041 RESID 179 (P): HA 4.298 4.298 4.404 -0.106 RESID 179 (P): C 180.600 180.600 177.047 3.553 RESID 179 (P): CA 62.900 62.900 62.222 0.678 RESID 179 (P): CB 32.600 32.600 32.576 0.024 RESID 180 (K): N 126.052 126.052 121.680 4.372 RESID 180 (K): HA 3.848 3.848 3.893 -0.045 RESID 180 (K): C 180.300 180.300 178.980 1.320 RESID 180 (K): CA 60.200 60.200 60.182 0.018 RESID 180 (K): CB 32.400 32.400 31.943 0.457 RESID 180 (K): H 8.871 8.871 8.589 0.282 RESID 181 (Q): N 115.658 115.658 116.168 -0.510 RESID 181 (Q): HA 4.102 4.102 4.031 0.071 RESID 181 (Q): C 179.000 179.000 177.319 1.681 RESID 181 (Q): CA 58.600 58.600 58.650 -0.050 RESID 181 (Q): CB 27.400 27.400 28.424 -1.024 RESID 181 (Q): H 9.038 9.038 8.356 0.682 RESID 182 (L): N 117.088 117.088 117.452 -0.364 RESID 182 (L): HA 4.231 4.231 4.244 -0.013 RESID 182 (L): C 180.300 180.300 179.196 1.104 RESID 182 (L): CA 56.600 56.600 56.032 0.568 RESID 182 (L): CB 40.900 40.900 42.505 -1.605 RESID 182 (L): H 7.309 7.309 7.389 -0.080 RESID 183 (L): N 120.917 120.917 120.838 0.079 RESID 183 (L): HA 3.699 3.699 3.891 -0.192 RESID 183 (L): C 181.300 181.300 179.195 2.105 RESID 183 (L): CA 57.900 57.900 57.684 0.216 RESID 183 (L): CB 42.400 42.400 41.475 0.925 RESID 183 (L): H 7.842 7.842 8.070 -0.228 RESID 184 (Q): N 112.112 112.112 117.093 -4.981 RESID 184 (Q): HA 4.082 4.082 4.144 -0.062 RESID 184 (Q): C 178.800 178.800 177.208 1.592 RESID 184 (Q): CA 57.300 57.300 57.833 -0.533 RESID 184 (Q): CB 28.500 28.500 28.463 0.037 RESID 184 (Q): H 7.505 7.505 8.011 -0.506 RESID 185 (R): N 116.659 116.659 118.000 -1.341 RESID 185 (R): HA 4.187 4.187 4.335 -0.148 RESID 185 (R): C 177.900 177.900 176.208 1.692 RESID 185 (R): CA 56.600 56.600 56.920 -0.320 RESID 185 (R): CB 30.700 30.700 31.551 -0.851 RESID 185 (R): H 7.488 7.488 7.556 -0.068 RESID 186 (I): N 121.078 121.078 122.376 -1.298 RESID 186 (I): HA 4.352 4.352 4.472 -0.120 RESID 186 (I): CA 59.300 59.300 58.624 0.676 RESID 186 (I): CB 37.800 37.800 37.869 -0.069 RESID 186 (I): H 7.630 7.630 7.354 0.276 RESID 187 (P): HA 4.256 4.256 4.620 -0.364 RESID 187 (P): C 178.500 178.500 176.371 2.129 RESID 187 (P): CA 64.100 64.100 61.712 2.388 RESID 187 (P): CB 32.400 32.400 32.688 -0.288 RESID 188 (N): N 110.335 110.335 115.522 -5.187 RESID 188 (N): HA 4.398 4.398 4.528 -0.130 RESID 188 (N): C 177.500 177.500 173.962 3.538 RESID 188 (N): CA 54.400 54.400 54.839 -0.439 RESID 188 (N): CB 37.700 37.700 38.414 -0.714 RESID 188 (N): H 8.464 8.464 8.682 -0.218 RESID 189 (I): N 117.608 117.608 115.580 2.028 RESID 189 (I): HA 4.416 4.416 4.460 -0.044 RESID 189 (I): CA 58.100 58.100 57.714 0.386 RESID 189 (I): CB 38.600 38.600 40.596 -1.996 RESID 189 (I): H 7.325 7.325 7.276 0.049 RESID 190 (P): HA 4.749 4.749 4.756 -0.007 RESID 190 (P): CA 61.700 61.700 61.064 0.636 RESID 190 (P): CB 31.000 31.000 32.098 -1.098 RESID 191 (P): HA 4.391 4.391 4.189 0.202 RESID 191 (P): C 178.600 178.600 176.803 1.797 RESID 191 (P): CA 63.700 63.700 64.242 -0.542 RESID 191 (P): CB 32.000 32.000 32.137 -0.137 RESID 192 (N): N 112.827 112.827 114.462 -1.635 RESID 192 (N): HA 4.456 4.456 4.515 -0.059 RESID 192 (N): C 176.500 176.500 174.397 2.103 RESID 192 (N): CA 53.700 53.700 54.202 -0.502 RESID 192 (N): CB 37.300 37.300 37.937 -0.637 RESID 192 (N): H 8.256 8.256 8.769 -0.513 RESID 193 (I): N 119.133 119.133 112.316 6.817 RESID 193 (I): HA 4.144 4.144 4.218 -0.074 RESID 193 (I): C 177.200 177.200 174.059 3.141 RESID 193 (I): CA 59.100 59.100 59.744 -0.644 RESID 193 (I): CB 37.000 37.000 39.204 -2.204 RESID 193 (I): H 7.166 7.166 7.446 -0.280 RESID 194 (N): N 121.068 121.068 115.341 5.727 RESID 194 (N): HA 4.667 4.667 4.628 0.039 RESID 194 (N): C 175.600 175.600 174.963 0.637 RESID 194 (N): CA 53.400 53.400 53.312 0.088 RESID 194 (N): CB 40.400 40.400 40.698 -0.298 RESID 194 (N): H 8.764 8.764 8.681 0.083 RESID 195 (T): N 106.795 106.795 115.475 -8.680 RESID 195 (T): HA 4.924 4.924 4.411 0.513 RESID 195 (T): C 178.000 178.000 174.905 3.095 RESID 195 (T): CA 58.800 58.800 63.193 -4.393 RESID 195 (T): CB 73.500 73.500 68.680 4.820 RESID 195 (T): H 7.527 7.527 7.624 -0.097 RESID 196 (W): N 123.744 123.744 127.843 -4.099 RESID 196 (W): HA 4.533 4.533 4.249 0.284 RESID 196 (W): C 182.300 182.300 178.210 4.090 RESID 196 (W): CA 60.100 60.100 61.489 -1.389 RESID 196 (W): CB 29.400 29.400 29.422 -0.022 RESID 196 (W): H 10.363 10.363 8.463 1.900 RESID 197 (Q): N 120.207 120.207 116.315 3.892 RESID 197 (Q): HA 4.268 4.268 4.099 0.169 RESID 197 (Q): C 180.900 180.900 178.316 2.584 RESID 197 (Q): CA 59.500 59.500 59.313 0.187 RESID 197 (Q): CB 28.500 28.500 27.867 0.633 RESID 197 (Q): H 8.550 8.550 8.851 -0.301 RESID 198 (Q): N 118.163 118.163 118.678 -0.515 RESID 198 (Q): HA 4.191 4.191 4.231 -0.040 RESID 198 (Q): C 181.500 181.500 178.824 2.676 RESID 198 (Q): CA 58.500 58.500 57.897 0.603 RESID 198 (Q): CB 30.400 30.400 29.086 1.314 RESID 198 (Q): H 7.594 7.594 7.673 -0.079 RESID 199 (V): N 121.112 121.112 121.413 -0.301 RESID 199 (V): HA 3.479 3.479 3.694 -0.215 RESID 199 (V): C 180.000 180.000 177.873 2.127 RESID 199 (V): CA 67.500 67.500 66.171 1.329 RESID 199 (V): CB 32.000 32.000 31.527 0.473 RESID 199 (V): H 8.116 8.116 8.422 -0.306 RESID 200 (T): N 113.870 113.870 113.381 0.489 RESID 200 (T): HA 3.904 3.904 4.118 -0.214 RESID 200 (T): C 178.900 178.900 175.850 3.050 RESID 200 (T): CA 67.000 67.000 65.509 1.491 RESID 200 (T): CB 68.500 68.500 68.444 0.057 RESID 200 (T): H 8.726 8.726 7.990 0.736 RESID 201 (A): N 124.369 124.369 124.271 0.098 RESID 201 (A): HA 4.280 4.280 4.135 0.145 RESID 201 (A): C 182.700 182.700 179.202 3.498 RESID 201 (A): CA 55.500 55.500 54.659 0.841 RESID 201 (A): CB 17.900 17.900 18.229 -0.329 RESID 201 (A): H 7.539 7.539 7.641 -0.102 RESID 202 (L): N 117.896 117.896 118.926 -1.030 RESID 202 (L): HA 4.068 4.068 4.016 0.052 RESID 202 (L): C 182.200 182.200 178.453 3.747 RESID 202 (L): CA 58.100 58.100 58.529 -0.429 RESID 202 (L): CB 41.800 41.800 41.526 0.274 RESID 202 (L): H 7.716 7.716 7.841 -0.125 RESID 203 (A): N 121.746 121.746 120.053 1.693 RESID 203 (A): HA 4.184 4.184 4.227 -0.043 RESID 203 (A): C 184.300 184.300 180.482 3.818 RESID 203 (A): CA 55.400 55.400 54.363 1.037 RESID 203 (A): CB 18.100 18.100 18.613 -0.513 RESID 203 (A): H 8.117 8.117 7.583 0.534 RESID 204 (Q): N 120.247 120.247 118.844 1.403 RESID 204 (Q): HA 4.088 4.088 4.082 0.006 RESID 204 (Q): C 180.100 180.100 178.147 1.953 RESID 204 (Q): CA 58.900 58.900 58.204 0.696 RESID 204 (Q): CB 28.500 28.500 28.924 -0.424 RESID 204 (Q): H 8.515 8.515 7.704 0.811 RESID 205 (Q): N 116.167 116.167 116.321 -0.154 RESID 205 (Q): HA 4.290 4.290 4.388 -0.098 RESID 205 (Q): C 176.700 176.700 174.729 1.971 RESID 205 (Q): CA 55.900 55.900 55.635 0.265 RESID 205 (Q): CB 30.000 30.000 28.733 1.267 RESID 205 (Q): H 7.534 7.534 7.898 -0.364 RESID 206 (K): N 113.354 113.354 115.851 -2.497 RESID 206 (K): HA 4.118 4.118 3.956 0.162 RESID 206 (K): C 178.700 178.700 176.288 2.412 RESID 206 (K): CA 57.500 57.500 57.661 -0.161 RESID 206 (K): CB 28.300 28.300 29.829 -1.529 RESID 206 (K): H 7.957 7.957 7.630 0.327 RESID 207 (L): N 116.944 116.944 117.001 -0.057 RESID 207 (L): HA 4.423 4.423 4.312 0.111 RESID 207 (L): C 180.000 180.000 177.114 2.886 RESID 207 (L): CA 55.300 55.300 55.945 -0.645 RESID 207 (L): CB 42.500 42.500 42.913 -0.413 RESID 207 (L): H 8.016 8.016 7.971 0.045 RESID 208 (L): N 117.793 117.793 120.620 -2.827 RESID 208 (L): HA 4.922 4.922 4.436 0.486 RESID 208 (L): C 179.000 179.000 176.189 2.811 RESID 208 (L): CA 53.400 53.400 54.072 -0.672 RESID 208 (L): CB 44.500 44.500 43.038 1.462 RESID 208 (L): H 7.109 7.109 7.628 -0.519 RESID 209 (T): N 115.695 115.695 118.511 -2.816 RESID 209 (T): HA 4.623 4.623 4.737 -0.114 RESID 209 (T): CA 60.700 60.700 59.235 1.465 RESID 209 (T): CB 69.000 69.000 69.226 -0.226 RESID 209 (T): H 9.460 9.460 8.255 1.205 RESID 210 (P): HA 4.275 4.275 4.208 0.067 RESID 210 (P): C 181.700 181.700 178.186 3.514 RESID 210 (P): CA 66.000 66.000 65.166 0.834 RESID 210 (P): CB 31.600 31.600 31.673 -0.073 RESID 211 (Q): N 116.837 116.837 116.778 0.059 RESID 211 (Q): HA 4.119 4.119 4.168 -0.049 RESID 211 (Q): C 181.500 181.500 178.618 2.882 RESID 211 (Q): CA 59.800 59.800 58.486 1.314 RESID 211 (Q): CB 28.100 28.100 28.230 -0.130 RESID 211 (Q): H 8.229 8.229 7.672 0.557 RESID 212 (D): N 123.621 123.621 121.324 2.297 RESID 212 (D): HA 4.353 4.353 4.494 -0.141 RESID 212 (D): C 181.100 181.100 178.051 3.049 RESID 212 (D): CA 57.900 57.900 56.693 1.207 RESID 212 (D): CB 41.700 41.700 40.564 1.136 RESID 212 (D): H 7.957 7.957 7.967 -0.010 RESID 213 (M): N 117.263 117.263 118.618 -1.355 RESID 213 (M): HA 4.380 4.380 4.208 0.172 RESID 213 (M): C 181.000 181.000 178.459 2.541 RESID 213 (M): CA 57.100 57.100 58.318 -1.218 RESID 213 (M): CB 31.200 31.200 32.161 -0.961 RESID 213 (M): H 8.314 8.314 7.722 0.592 RESID 214 (E): N 120.570 120.570 117.638 2.932 RESID 214 (E): HA 4.085 4.085 4.257 -0.172 RESID 214 (E): C 181.700 181.700 177.477 4.223 RESID 214 (E): CA 59.500 59.500 58.105 1.395 RESID 214 (E): CB 29.300 29.300 29.015 0.285 RESID 214 (E): H 8.039 8.039 7.875 0.164 RESID 215 (A): N 121.915 121.915 121.490 0.425 RESID 215 (A): HA 4.361 4.361 4.312 0.049 RESID 215 (A): C 182.800 182.800 179.753 3.047 RESID 215 (A): CA 55.100 55.100 54.445 0.655 RESID 215 (A): CB 18.500 18.500 18.593 -0.093 RESID 215 (A): H 7.571 7.571 7.614 -0.043 RESID 216 (A): N 120.749 120.749 120.723 0.026 RESID 216 (A): HA 4.137 4.137 4.106 0.031 RESID 216 (A): C 180.800 180.800 178.741 2.059 RESID 216 (A): CA 55.700 55.700 54.606 1.094 RESID 216 (A): CB 18.100 18.100 18.454 -0.354 RESID 216 (A): H 8.728 8.728 8.071 0.657 RESID 217 (K): N 117.415 117.415 117.249 0.166 RESID 217 (K): HA 3.700 3.700 4.029 -0.329 RESID 217 (K): C 181.300 181.300 178.811 2.489 RESID 217 (K): CA 60.200 60.200 59.233 0.967 RESID 217 (K): CB 32.600 32.600 32.040 0.560 RESID 217 (K): H 8.292 8.292 7.724 0.568 RESID 218 (Q): N 118.499 118.499 119.300 -0.801 RESID 218 (Q): HA 4.171 4.171 4.242 -0.071 RESID 218 (Q): C 181.500 181.500 178.245 3.255 RESID 218 (Q): CA 59.200 59.200 58.315 0.886 RESID 218 (Q): CB 29.400 29.400 28.447 0.953 RESID 218 (Q): H 7.401 7.401 7.622 -0.221 RESID 219 (V): N 119.685 119.685 120.770 -1.085 RESID 219 (V): HA 3.746 3.746 3.759 -0.013 RESID 219 (V): C 179.400 179.400 178.022 1.378 RESID 219 (V): CA 66.800 66.800 66.708 0.092 RESID 219 (V): CB 31.900 31.900 31.302 0.598 RESID 219 (V): H 8.036 8.036 7.698 0.338 RESID 220 (Y): N 123.794 123.794 119.098 4.696 RESID 220 (Y): HA 3.725 3.725 4.417 -0.692 RESID 220 (Y): C 179.300 179.300 177.625 1.675 RESID 220 (Y): CA 62.200 62.200 61.161 1.039 RESID 220 (Y): CB 38.000 38.000 38.292 -0.292 RESID 220 (Y): H 8.802 8.802 8.046 0.756 RESID 221 (K): N 117.772 117.772 118.865 -1.093 RESID 221 (K): HA 3.864 3.864 4.091 -0.227 RESID 221 (K): C 181.700 181.700 178.892 2.808 RESID 221 (K): CA 59.800 59.800 58.410 1.390 RESID 221 (K): CB 32.200 32.200 32.473 -0.273 RESID 221 (K): H 7.452 7.452 7.702 -0.250 RESID 222 (I): N 119.985 119.985 119.739 0.246 RESID 222 (I): HA 3.757 3.757 3.693 0.064 RESID 222 (I): C 180.700 180.700 177.878 2.822 RESID 222 (I): CA 65.000 65.000 65.050 -0.050 RESID 222 (I): CB 38.200 38.200 37.628 0.572 RESID 222 (I): H 7.673 7.673 7.767 -0.094 RESID 223 (H): N 121.506 121.506 119.635 1.871 RESID 223 (H): HA 4.343 4.343 4.132 0.211 RESID 223 (H): C 179.400 179.400 177.581 1.819 RESID 223 (H): CA 57.500 57.500 59.931 -2.430 RESID 223 (H): CB 32.800 32.800 30.159 2.641 RESID 223 (H): H 8.943 8.943 8.652 0.291 RESID 224 (Q): N 117.421 117.421 117.803 -0.382 RESID 224 (Q): HA 3.720 3.720 3.901 -0.181 RESID 224 (Q): C 180.200 180.200 178.383 1.817 RESID 224 (Q): CA 59.800 59.800 59.205 0.595 RESID 224 (Q): CB 29.500 29.500 28.402 1.098 RESID 224 (Q): H 8.526 8.526 7.992 0.534 RESID 225 (Q): N 117.385 117.385 119.531 -2.146 RESID 225 (Q): HA 4.017 4.017 4.083 -0.066 RESID 225 (Q): C 181.100 181.100 178.700 2.400 RESID 225 (Q): CA 59.200 59.200 58.705 0.496 RESID 225 (Q): CB 28.400 28.400 28.728 -0.328 RESID 225 (Q): H 7.673 7.673 7.461 0.212 RESID 226 (L): N 120.608 120.608 121.702 -1.094 RESID 226 (L): HA 4.126 4.126 4.195 -0.069 RESID 226 (L): C 182.700 182.700 178.608 4.092 RESID 226 (L): CA 58.200 58.200 57.598 0.602 RESID 226 (L): CB 42.000 42.000 42.091 -0.091 RESID 226 (L): H 8.227 8.227 7.749 0.478 RESID 227 (L): N 120.607 120.607 120.014 0.593 RESID 227 (L): HA 4.108 4.108 3.882 0.226 RESID 227 (L): C 181.900 181.900 179.064 2.836 RESID 227 (L): CA 57.700 57.700 58.137 -0.437 RESID 227 (L): CB 41.900 41.900 41.524 0.376 RESID 227 (L): H 8.273 8.273 8.475 -0.202 RESID 228 (F): N 119.975 119.975 118.306 1.669 RESID 228 (F): HA 4.315 4.315 4.056 0.259 RESID 228 (F): C 180.100 180.100 177.276 2.824 RESID 228 (F): CA 60.200 60.200 61.690 -1.490 RESID 228 (F): CB 39.000 39.000 39.067 -0.067 RESID 228 (F): H 8.469 8.469 8.210 0.259 RESID 229 (K): N 119.148 119.148 118.388 0.760 RESID 229 (K): HA 4.012 4.012 4.054 -0.042 RESID 229 (K): C 180.400 180.400 178.711 1.689 RESID 229 (K): CA 58.800 58.800 58.687 0.113 RESID 229 (K): CB 32.300 32.300 31.776 0.524 RESID 229 (K): H 8.143 8.143 7.711 0.432 RESID 230 (A): N 121.483 121.483 121.486 -0.003 RESID 230 (A): HA 4.224 4.224 4.419 -0.195 RESID 230 (A): C 181.600 181.600 178.887 2.713 RESID 230 (A): CA 54.200 54.200 54.258 -0.058 RESID 230 (A): CB 18.500 18.500 18.516 -0.016 RESID 230 (A): H 7.886 7.886 7.580 0.306 RESID 231 (R): N 118.073 118.073 117.434 0.639 RESID 231 (R): HA 4.189 4.189 4.124 0.065 RESID 231 (R): C 179.900 179.900 177.665 2.235 RESID 231 (R): CA 57.600 57.600 57.253 0.347 RESID 231 (R): CB 30.100 30.100 29.912 0.188 RESID 231 (R): H 7.849 7.849 8.062 -0.213 RESID 232 (L): N 120.575 120.575 118.158 2.417 RESID 232 (L): HA 4.181 4.181 4.226 -0.045 RESID 232 (L): C 180.600 180.600 177.259 3.341 RESID 232 (L): CA 56.400 56.400 56.207 0.193 RESID 232 (L): CB 42.000 42.000 43.167 -1.167 RESID 232 (L): H 7.847 7.847 7.115 0.732 RESID 233 (Q): N 118.890 118.890 116.688 2.202 RESID 233 (Q): HA 4.220 4.220 4.563 -0.343 RESID 233 (Q): C 179.100 179.100 175.752 3.348 RESID 233 (Q): CA 56.900 56.900 55.046 1.854 RESID 233 (Q): CB 29.000 29.000 30.593 -1.593 RESID 233 (Q): H 8.008 8.008 8.158 -0.150 RESID 234 (Q): N 119.836 119.836 123.468 -3.632 RESID 234 (Q): HA 4.263 4.263 4.213 0.050 RESID 234 (Q): C 178.700 178.700 176.130 2.570 RESID 234 (Q): CA 56.700 56.700 58.201 -1.501 RESID 234 (Q): CB 29.100 29.100 29.429 -0.329 RESID 234 (Q): H 8.078 8.078 8.820 -0.742 RESID 235 (Q): N 120.341 120.341 116.758 3.583 RESID 235 (Q): HA 4.288 4.288 4.410 -0.122 RESID 235 (Q): C 178.400 178.400 174.751 3.649 RESID 235 (Q): CA 56.400 56.400 54.847 1.553 RESID 235 (Q): CB 29.300 29.300 29.172 0.128 RESID 235 (Q): H 8.226 8.226 7.925 0.301 RESID 236 (Q): N 120.708 120.708 116.822 3.886 RESID 236 (Q): HA 4.316 4.316 4.187 0.129 RESID 236 (Q): C 177.800 177.800 174.759 3.041 RESID 236 (Q): CA 55.900 55.900 56.835 -0.935 RESID 236 (Q): CB 29.500 29.500 26.973 2.527 RESID 236 (Q): H 8.253 8.253 7.940 0.313 RESID 237 (A): N 125.698 125.698 126.690 -0.992 RESID 237 (A): HA 4.336 4.336 4.284 0.052 RESID 237 (A): C 179.000 179.000 176.912 2.088 RESID 237 (A): CA 52.800 52.800 52.617 0.183 RESID 237 (A): CB 19.300 19.300 19.137 0.162 RESID 237 (A): H 8.237 8.237 8.447 -0.210 N HA C CA CB H RESID 160 (R): 0.010 -0.036 2.811 0.627 1.635 0.034 RESID 161 (Q): 5.027 0.076 3.401 -0.988 1.517 0.499 RESID 162 (L): -3.166 -0.140 4.142 -1.630 -0.298 0.049 RESID 163 (T): 5.131 -0.158 ----- 1.844 -2.813 0.861 RESID 164 (P): ----- 0.010 3.238 0.852 -0.473 ----- RESID 165 (Q): -0.305 -0.102 2.673 0.608 0.779 -0.337 RESID 166 (Q): 1.480 -0.138 2.279 -0.200 0.765 -0.264 RESID 167 (Q): -0.313 -0.110 1.598 -0.402 0.551 0.332 RESID 168 (Q): 0.066 0.007 2.379 0.431 -0.230 0.290 RESID 169 (L): 2.035 -0.064 2.060 0.920 -0.833 -0.116 RESID 170 (V): 2.197 -0.046 3.654 1.019 0.062 -0.314 RESID 171 (N): 1.299 -0.014 2.735 -0.035 -0.973 0.419 RESID 172 (Q): 2.225 -0.078 3.949 0.576 -0.089 0.516 RESID 173 (M): 2.185 -0.095 3.448 2.446 0.009 1.025 RESID 174 (K): -2.548 0.199 1.736 -1.869 -0.045 0.248 RESID 175 (V): 19.927 0.046 3.352 -0.393 1.546 -0.460 RESID 176 (A): -1.746 -0.230 ----- -0.367 -2.397 -0.861 RESID 177 (P): ----- -0.498 3.503 0.884 -1.156 ----- RESID 178 (I): 5.141 -0.183 ----- -0.228 2.507 -0.041 RESID 179 (P): ----- -0.106 3.553 0.678 0.024 ----- RESID 180 (K): 4.372 -0.045 1.320 0.018 0.457 0.282 RESID 181 (Q): -0.510 0.071 1.681 -0.050 -1.024 0.682 RESID 182 (L): -0.364 -0.013 1.104 0.568 -1.605 -0.080 RESID 183 (L): 0.079 -0.192 2.105 0.216 0.925 -0.228 RESID 184 (Q): -4.981 -0.062 1.592 -0.533 0.037 -0.506 RESID 185 (R): -1.341 -0.148 1.692 -0.320 -0.851 -0.068 RESID 186 (I): -1.298 -0.120 ----- 0.676 -0.069 0.276 RESID 187 (P): ----- -0.364 2.129 2.388 -0.288 ----- RESID 188 (N): -5.187 -0.130 3.538 -0.439 -0.714 -0.218 RESID 189 (I): 2.028 -0.044 ----- 0.386 -1.996 0.049 RESID 190 (P): ----- -0.007 ----- 0.636 -1.098 ----- RESID 191 (P): ----- 0.202 1.797 -0.542 -0.137 ----- RESID 192 (N): -1.635 -0.059 2.103 -0.502 -0.637 -0.513 RESID 193 (I): 6.817 -0.074 3.141 -0.644 -2.204 -0.280 RESID 194 (N): 5.727 0.039 0.637 0.088 -0.298 0.083 RESID 195 (T): -8.680 0.513 3.095 -4.393 4.820 -0.097 RESID 196 (W): -4.099 0.284 4.090 -1.389 -0.022 1.900 RESID 197 (Q): 3.892 0.169 2.584 0.187 0.633 -0.301 RESID 198 (Q): -0.515 -0.040 2.676 0.603 1.314 -0.079 RESID 199 (V): -0.301 -0.215 2.127 1.329 0.473 -0.306 RESID 200 (T): 0.489 -0.214 3.050 1.491 0.057 0.736 RESID 201 (A): 0.098 0.145 3.498 0.841 -0.329 -0.102 RESID 202 (L): -1.030 0.052 3.747 -0.429 0.274 -0.125 RESID 203 (A): 1.693 -0.043 3.818 1.037 -0.513 0.534 RESID 204 (Q): 1.403 0.006 1.953 0.696 -0.424 0.811 RESID 205 (Q): -0.154 -0.098 1.971 0.265 1.267 -0.364 RESID 206 (K): -2.497 0.162 2.412 -0.161 -1.529 0.327 RESID 207 (L): -0.057 0.111 2.886 -0.645 -0.413 0.045 RESID 208 (L): -2.827 0.486 2.811 -0.672 1.462 -0.519 RESID 209 (T): -2.816 -0.114 ----- 1.465 -0.226 1.205 RESID 210 (P): ----- 0.067 3.514 0.834 -0.073 ----- RESID 211 (Q): 0.059 -0.049 2.882 1.314 -0.130 0.557 RESID 212 (D): 2.297 -0.141 3.049 1.207 1.136 -0.010 RESID 213 (M): -1.355 0.172 2.541 -1.218 -0.961 0.592 RESID 214 (E): 2.932 -0.172 4.223 1.395 0.285 0.164 RESID 215 (A): 0.425 0.049 3.047 0.655 -0.093 -0.043 RESID 216 (A): 0.026 0.031 2.059 1.094 -0.354 0.657 RESID 217 (K): 0.166 -0.329 2.489 0.967 0.560 0.568 RESID 218 (Q): -0.801 -0.071 3.255 0.886 0.953 -0.221 RESID 219 (V): -1.085 -0.013 1.378 0.092 0.598 0.338 RESID 220 (Y): 4.696 -0.692 1.675 1.039 -0.292 0.756 RESID 221 (K): -1.093 -0.227 2.808 1.390 -0.273 -0.250 RESID 222 (I): 0.246 0.064 2.822 -0.050 0.572 -0.094 RESID 223 (H): 1.871 0.211 1.819 -2.430 2.641 0.291 RESID 224 (Q): -0.382 -0.181 1.817 0.595 1.098 0.534 RESID 225 (Q): -2.146 -0.066 2.400 0.496 -0.328 0.212 RESID 226 (L): -1.094 -0.069 4.092 0.602 -0.091 0.478 RESID 227 (L): 0.593 0.226 2.836 -0.437 0.376 -0.202 RESID 228 (F): 1.669 0.259 2.824 -1.490 -0.067 0.259 RESID 229 (K): 0.760 -0.042 1.689 0.113 0.524 0.432 RESID 230 (A): -0.003 -0.195 2.713 -0.058 -0.016 0.306 RESID 231 (R): 0.639 0.065 2.235 0.347 0.188 -0.213 RESID 232 (L): 2.417 -0.045 3.341 0.193 -1.167 0.732 RESID 233 (Q): 2.202 -0.343 3.348 1.854 -1.593 -0.150 RESID 234 (Q): -3.632 0.050 2.570 -1.501 -0.329 -0.742 RESID 235 (Q): 3.583 -0.122 3.649 1.553 0.128 0.301 RESID 236 (Q): 3.886 0.129 3.041 -0.935 2.527 0.313 RESID 237 (A): -0.992 0.052 2.088 0.183 0.162 -0.210 DATA CS_STAT_INFO N RMS: 3.603 ppm Count: 71 Average Difference: -0.603 +/- 3.577 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 79 Average Difference: 0.038 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 2.788 ppm Count: 72 Average Difference: -2.670 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 79 Average Difference: -0.191 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 79 Average Difference: -0.046 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 71 Average Difference: -0.146 +/- 0.475 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.562 -0.209 RESID 159 (R): C 178.200 178.200 175.033 3.167 RESID 159 (R): CA 56.300 56.300 56.328 -0.028 RESID 159 (R): CB 30.900 30.900 30.080 0.820 RESID 160 (R): N 123.623 123.623 123.103 0.520 RESID 160 (R): HA 4.306 4.306 4.556 -0.250 RESID 160 (R): C 178.000 178.000 175.880 2.120 RESID 160 (R): CA 56.100 56.100 55.983 0.117 RESID 160 (R): CB 31.000 31.000 31.288 -0.288 RESID 160 (R): H 8.558 8.558 8.349 0.209 RESID 161 (Q): N 122.962 122.962 123.644 -0.682 RESID 161 (Q): HA 4.355 4.355 4.456 -0.101 RESID 161 (Q): C 177.900 177.900 175.423 2.477 RESID 161 (Q): CA 55.500 55.500 55.059 0.441 RESID 161 (Q): CB 29.600 29.600 30.152 -0.552 RESID 161 (Q): H 8.515 8.515 8.479 0.036 RESID 162 (L): N 124.755 124.755 119.358 5.397 RESID 162 (L): HA 4.577 4.577 4.057 0.520 RESID 162 (L): C 180.500 180.500 175.923 4.577 RESID 162 (L): CA 54.700 54.700 54.939 -0.239 RESID 162 (L): CB 42.900 42.900 41.573 1.327 RESID 162 (L): H 8.480 8.480 8.588 -0.108 RESID 163 (T): N 114.727 114.727 115.555 -0.828 RESID 163 (T): HA 4.596 4.596 4.669 -0.073 RESID 163 (T): CA 60.200 60.200 60.554 -0.354 RESID 163 (T): CB 68.200 68.200 69.804 -1.604 RESID 163 (T): H 8.623 8.623 8.333 0.290 RESID 164 (P): HA 4.263 4.263 4.310 -0.047 RESID 164 (P): C 181.600 181.600 178.979 2.621 RESID 164 (P): CA 65.900 65.900 65.309 0.591 RESID 164 (P): CB 31.600 31.600 32.112 -0.512 RESID 165 (Q): N 116.429 116.429 117.891 -1.462 RESID 165 (Q): HA 4.063 4.063 4.118 -0.055 RESID 165 (Q): C 181.300 181.300 178.241 3.059 RESID 165 (Q): CA 59.500 59.500 58.991 0.509 RESID 165 (Q): CB 28.300 28.300 28.395 -0.095 RESID 165 (Q): H 8.439 8.439 8.392 0.047 RESID 166 (Q): N 120.164 120.164 119.361 0.803 RESID 166 (Q): HA 3.948 3.948 4.030 -0.082 RESID 166 (Q): C 180.600 180.600 178.681 1.919 RESID 166 (Q): CA 58.700 58.700 58.851 -0.151 RESID 166 (Q): CB 29.300 29.300 28.855 0.445 RESID 166 (Q): H 7.760 7.760 7.838 -0.078 RESID 167 (Q): N 119.164 119.164 118.870 0.294 RESID 167 (Q): HA 3.860 3.860 3.998 -0.138 RESID 167 (Q): C 180.300 180.300 178.586 1.714 RESID 167 (Q): CA 58.600 58.600 58.987 -0.388 RESID 167 (Q): CB 29.000 29.000 28.387 0.612 RESID 167 (Q): H 8.787 8.787 8.291 0.496 RESID 168 (Q): N 118.139 118.139 118.245 -0.106 RESID 168 (Q): HA 4.111 4.111 4.096 0.015 RESID 168 (Q): C 180.600 180.600 178.682 1.918 RESID 168 (Q): CA 58.900 58.900 58.929 -0.029 RESID 168 (Q): CB 28.500 28.500 28.385 0.115 RESID 168 (Q): H 7.987 7.987 7.840 0.147 RESID 169 (L): N 120.649 120.649 116.660 3.989 RESID 169 (L): HA 4.138 4.138 4.372 -0.234 RESID 169 (L): C 181.300 181.300 178.738 2.562 RESID 169 (L): CA 58.100 58.100 57.774 0.326 RESID 169 (L): CB 41.600 41.600 41.661 -0.062 RESID 169 (L): H 7.457 7.457 7.453 0.004 RESID 170 (V): N 119.772 119.772 119.580 0.192 RESID 170 (V): HA 3.570 3.570 3.650 -0.080 RESID 170 (V): C 180.700 180.700 178.870 1.830 RESID 170 (V): CA 66.700 66.700 66.163 0.537 RESID 170 (V): CB 31.700 31.700 31.070 0.630 RESID 170 (V): H 8.101 8.101 8.107 -0.006 RESID 171 (N): N 118.278 118.278 118.510 -0.232 RESID 171 (N): HA 4.454 4.454 4.497 -0.043 RESID 171 (N): C 180.800 180.800 177.823 2.977 RESID 171 (N): CA 56.000 56.000 56.022 -0.022 RESID 171 (N): CB 37.600 37.600 38.532 -0.933 RESID 171 (N): H 8.253 8.253 8.429 -0.176 RESID 172 (Q): N 120.079 120.079 117.591 2.488 RESID 172 (Q): HA 4.152 4.152 4.221 -0.069 RESID 172 (Q): C 181.100 181.100 176.684 4.416 RESID 172 (Q): CA 58.600 58.600 57.549 1.051 RESID 172 (Q): CB 28.800 28.800 28.082 0.718 RESID 172 (Q): H 8.112 8.112 7.845 0.267 RESID 173 (M): N 118.323 118.323 116.175 2.148 RESID 173 (M): HA 4.266 4.266 4.507 -0.241 RESID 173 (M): C 180.300 180.300 176.654 3.646 RESID 173 (M): CA 57.300 57.300 54.642 2.658 RESID 173 (M): CB 31.400 31.400 32.168 -0.768 RESID 173 (M): H 8.371 8.371 7.632 0.739 RESID 174 (K): N 117.179 117.179 119.451 -2.272 RESID 174 (K): HA 4.450 4.450 4.419 0.031 RESID 174 (K): C 178.400 178.400 177.344 1.056 RESID 174 (K): CA 55.800 55.800 57.430 -1.630 RESID 174 (K): CB 33.600 33.600 34.304 -0.704 RESID 174 (K): H 7.798 7.798 7.616 0.182 RESID 175 (V): N 135.773 135.773 116.809 18.964 RESID 175 (V): HA 4.674 4.674 4.343 0.331 RESID 175 (V): C 177.700 177.700 174.204 3.496 RESID 175 (V): CA 60.100 60.100 61.554 -1.454 RESID 175 (V): CB 33.200 33.200 30.415 2.785 RESID 175 (V): H 6.894 6.894 8.072 -1.178 RESID 176 (A): N 127.267 127.267 129.967 -2.700 RESID 176 (A): HA 4.653 4.653 5.049 -0.396 RESID 176 (A): CA 50.200 50.200 49.394 0.806 RESID 176 (A): CB 18.800 18.800 20.949 -2.149 RESID 176 (A): H 7.508 7.508 8.018 -0.510 RESID 177 (P): HA 4.439 4.439 5.246 -0.807 RESID 177 (P): C 179.700 179.700 175.853 3.847 RESID 177 (P): CA 62.900 62.900 61.703 1.197 RESID 177 (P): CB 31.400 31.400 32.541 -1.141 RESID 178 (I): N 128.957 128.957 122.093 6.864 RESID 178 (I): HA 3.571 3.571 3.841 -0.270 RESID 178 (I): CA 59.700 59.700 59.039 0.661 RESID 178 (I): CB 39.300 39.300 37.369 1.931 RESID 178 (I): H 8.659 8.659 8.062 0.597 RESID 179 (P): HA 4.298 4.298 4.474 -0.176 RESID 179 (P): C 180.600 180.600 177.308 3.292 RESID 179 (P): CA 62.900 62.900 61.931 0.969 RESID 179 (P): CB 32.600 32.600 32.566 0.034 RESID 180 (K): N 126.052 126.052 121.405 4.647 RESID 180 (K): HA 3.848 3.848 3.846 0.002 RESID 180 (K): C 180.300 180.300 178.903 1.397 RESID 180 (K): CA 60.200 60.200 60.697 -0.497 RESID 180 (K): CB 32.400 32.400 32.106 0.294 RESID 180 (K): H 8.871 8.871 8.580 0.291 RESID 181 (Q): N 115.658 115.658 116.378 -0.720 RESID 181 (Q): HA 4.102 4.102 4.032 0.070 RESID 181 (Q): C 179.000 179.000 177.856 1.144 RESID 181 (Q): CA 58.600 58.600 58.925 -0.325 RESID 181 (Q): CB 27.400 27.400 28.575 -1.175 RESID 181 (Q): H 9.038 9.038 8.409 0.629 RESID 182 (L): N 117.088 117.088 117.757 -0.669 RESID 182 (L): HA 4.231 4.231 4.238 -0.007 RESID 182 (L): C 180.300 180.300 179.414 0.886 RESID 182 (L): CA 56.600 56.600 55.918 0.682 RESID 182 (L): CB 40.900 40.900 42.215 -1.315 RESID 182 (L): H 7.309 7.309 7.510 -0.201 RESID 183 (L): N 120.917 120.917 121.157 -0.240 RESID 183 (L): HA 3.699 3.699 3.901 -0.202 RESID 183 (L): C 181.300 181.300 179.007 2.293 RESID 183 (L): CA 57.900 57.900 57.713 0.187 RESID 183 (L): CB 42.400 42.400 41.516 0.884 RESID 183 (L): H 7.842 7.842 8.129 -0.287 RESID 184 (Q): N 112.112 112.112 116.426 -4.314 RESID 184 (Q): HA 4.082 4.082 4.154 -0.072 RESID 184 (Q): C 178.800 178.800 177.291 1.509 RESID 184 (Q): CA 57.300 57.300 57.532 -0.232 RESID 184 (Q): CB 28.500 28.500 28.382 0.118 RESID 184 (Q): H 7.505 7.505 7.772 -0.267 RESID 185 (R): N 116.659 116.659 118.572 -1.913 RESID 185 (R): HA 4.187 4.187 4.256 -0.069 RESID 185 (R): C 177.900 177.900 176.348 1.552 RESID 185 (R): CA 56.600 56.600 56.922 -0.322 RESID 185 (R): CB 30.700 30.700 31.143 -0.443 RESID 185 (R): H 7.488 7.488 7.562 -0.074 RESID 186 (I): N 121.078 121.078 121.927 -0.849 RESID 186 (I): HA 4.352 4.352 4.476 -0.124 RESID 186 (I): CA 59.300 59.300 58.518 0.782 RESID 186 (I): CB 37.800 37.800 37.899 -0.099 RESID 186 (I): H 7.630 7.630 7.352 0.278 RESID 187 (P): HA 4.256 4.256 4.603 -0.347 RESID 187 (P): C 178.500 178.500 176.480 2.020 RESID 187 (P): CA 64.100 64.100 62.048 2.052 RESID 187 (P): CB 32.400 32.400 32.656 -0.256 RESID 188 (N): N 110.335 110.335 116.452 -6.117 RESID 188 (N): HA 4.398 4.398 4.540 -0.142 RESID 188 (N): C 177.500 177.500 174.104 3.396 RESID 188 (N): CA 54.400 54.400 54.506 -0.106 RESID 188 (N): CB 37.700 37.700 38.465 -0.765 RESID 188 (N): H 8.464 8.464 8.680 -0.216 RESID 189 (I): N 117.608 117.608 120.040 -2.432 RESID 189 (I): HA 4.416 4.416 4.432 -0.016 RESID 189 (I): CA 58.100 58.100 58.629 -0.529 RESID 189 (I): CB 38.600 38.600 40.529 -1.929 RESID 189 (I): H 7.325 7.325 7.497 -0.172 RESID 190 (P): HA 4.749 4.749 4.945 -0.196 RESID 190 (P): CA 61.700 61.700 60.823 0.877 RESID 190 (P): CB 31.000 31.000 31.482 -0.482 RESID 191 (P): HA 4.391 4.391 4.171 0.220 RESID 191 (P): C 178.600 178.600 176.904 1.696 RESID 191 (P): CA 63.700 63.700 64.102 -0.402 RESID 191 (P): CB 32.000 32.000 32.173 -0.173 RESID 192 (N): N 112.827 112.827 114.970 -2.143 RESID 192 (N): HA 4.456 4.456 4.521 -0.065 RESID 192 (N): C 176.500 176.500 174.626 1.874 RESID 192 (N): CA 53.700 53.700 54.184 -0.484 RESID 192 (N): CB 37.300 37.300 38.035 -0.735 RESID 192 (N): H 8.256 8.256 8.756 -0.500 RESID 193 (I): N 119.133 119.133 117.620 1.513 RESID 193 (I): HA 4.144 4.144 4.377 -0.233 RESID 193 (I): C 177.200 177.200 174.903 2.297 RESID 193 (I): CA 59.100 59.100 60.022 -0.922 RESID 193 (I): CB 37.000 37.000 40.520 -3.520 RESID 193 (I): H 7.166 7.166 7.338 -0.172 RESID 194 (N): N 121.068 121.068 118.534 2.534 RESID 194 (N): HA 4.667 4.667 4.712 -0.045 RESID 194 (N): C 175.600 175.600 174.865 0.735 RESID 194 (N): CA 53.400 53.400 53.682 -0.282 RESID 194 (N): CB 40.400 40.400 39.369 1.031 RESID 194 (N): H 8.764 8.764 8.479 0.285 RESID 195 (T): N 106.795 106.795 116.178 -9.383 RESID 195 (T): HA 4.924 4.924 4.454 0.470 RESID 195 (T): C 178.000 178.000 175.359 2.641 RESID 195 (T): CA 58.800 58.800 63.229 -4.429 RESID 195 (T): CB 73.500 73.500 69.084 4.416 RESID 195 (T): H 7.527 7.527 7.873 -0.346 RESID 196 (W): N 123.744 123.744 128.156 -4.412 RESID 196 (W): HA 4.533 4.533 4.209 0.324 RESID 196 (W): C 182.300 182.300 178.458 3.842 RESID 196 (W): CA 60.100 60.100 62.533 -2.433 RESID 196 (W): CB 29.400 29.400 29.512 -0.112 RESID 196 (W): H 10.363 10.363 8.923 1.440 RESID 197 (Q): N 120.207 120.207 116.574 3.633 RESID 197 (Q): HA 4.268 4.268 4.116 0.152 RESID 197 (Q): C 180.900 180.900 177.913 2.987 RESID 197 (Q): CA 59.500 59.500 58.663 0.837 RESID 197 (Q): CB 28.500 28.500 28.082 0.418 RESID 197 (Q): H 8.550 8.550 8.960 -0.410 RESID 198 (Q): N 118.163 118.163 117.363 0.800 RESID 198 (Q): HA 4.191 4.191 4.287 -0.096 RESID 198 (Q): C 181.500 181.500 178.819 2.681 RESID 198 (Q): CA 58.500 58.500 58.368 0.132 RESID 198 (Q): CB 30.400 30.400 29.198 1.202 RESID 198 (Q): H 7.594 7.594 7.772 -0.178 RESID 199 (V): N 121.112 121.112 117.697 3.415 RESID 199 (V): HA 3.479 3.479 3.920 -0.441 RESID 199 (V): C 180.000 180.000 177.408 2.592 RESID 199 (V): CA 67.500 67.500 65.311 2.189 RESID 199 (V): CB 32.000 32.000 30.957 1.043 RESID 199 (V): H 8.116 8.116 8.273 -0.157 RESID 200 (T): N 113.870 113.870 114.043 -0.173 RESID 200 (T): HA 3.904 3.904 4.288 -0.384 RESID 200 (T): C 178.900 178.900 176.077 2.823 RESID 200 (T): CA 67.000 67.000 64.645 2.355 RESID 200 (T): CB 68.500 68.500 68.103 0.397 RESID 200 (T): H 8.726 8.726 7.844 0.882 RESID 201 (A): N 124.369 124.369 124.540 -0.171 RESID 201 (A): HA 4.280 4.280 4.197 0.083 RESID 201 (A): C 182.700 182.700 179.032 3.668 RESID 201 (A): CA 55.500 55.500 54.567 0.933 RESID 201 (A): CB 17.900 17.900 18.035 -0.135 RESID 201 (A): H 7.539 7.539 7.738 -0.199 RESID 202 (L): N 117.896 117.896 117.917 -0.021 RESID 202 (L): HA 4.068 4.068 3.977 0.091 RESID 202 (L): C 182.200 182.200 178.187 4.013 RESID 202 (L): CA 58.100 58.100 56.331 1.769 RESID 202 (L): CB 41.800 41.800 41.439 0.361 RESID 202 (L): H 7.716 7.716 7.510 0.206 RESID 203 (A): N 121.746 121.746 121.017 0.729 RESID 203 (A): HA 4.184 4.184 3.997 0.187 RESID 203 (A): C 184.300 184.300 180.164 4.136 RESID 203 (A): CA 55.400 55.400 55.046 0.354 RESID 203 (A): CB 18.100 18.100 18.299 -0.199 RESID 203 (A): H 8.117 8.117 7.823 0.294 RESID 204 (Q): N 120.247 120.247 115.752 4.495 RESID 204 (Q): HA 4.088 4.088 4.358 -0.270 RESID 204 (Q): C 180.100 180.100 176.916 3.184 RESID 204 (Q): CA 58.900 58.900 56.247 2.653 RESID 204 (Q): CB 28.500 28.500 28.456 0.044 RESID 204 (Q): H 8.515 8.515 7.857 0.658 RESID 205 (Q): N 116.167 116.167 118.702 -2.535 RESID 205 (Q): HA 4.290 4.290 4.332 -0.042 RESID 205 (Q): C 176.700 176.700 174.766 1.934 RESID 205 (Q): CA 55.900 55.900 55.003 0.897 RESID 205 (Q): CB 30.000 30.000 27.948 2.052 RESID 205 (Q): H 7.534 7.534 7.271 0.263 RESID 206 (K): N 113.354 113.354 116.862 -3.508 RESID 206 (K): HA 4.118 4.118 3.915 0.203 RESID 206 (K): C 178.700 178.700 175.547 3.153 RESID 206 (K): CA 57.500 57.500 57.642 -0.142 RESID 206 (K): CB 28.300 28.300 29.784 -1.484 RESID 206 (K): H 7.957 7.957 8.292 -0.335 RESID 207 (L): N 116.944 116.944 115.946 0.998 RESID 207 (L): HA 4.423 4.423 4.432 -0.009 RESID 207 (L): C 180.000 180.000 176.744 3.256 RESID 207 (L): CA 55.300 55.300 54.998 0.302 RESID 207 (L): CB 42.500 42.500 43.732 -1.232 RESID 207 (L): H 8.016 8.016 7.995 0.021 RESID 208 (L): N 117.793 117.793 119.848 -2.055 RESID 208 (L): HA 4.922 4.922 4.455 0.467 RESID 208 (L): C 179.000 179.000 176.570 2.430 RESID 208 (L): CA 53.400 53.400 54.293 -0.893 RESID 208 (L): CB 44.500 44.500 43.708 0.792 RESID 208 (L): H 7.109 7.109 7.814 -0.705 RESID 209 (T): N 115.695 115.695 114.716 0.979 RESID 209 (T): HA 4.623 4.623 4.768 -0.145 RESID 209 (T): CA 60.700 60.700 58.941 1.759 RESID 209 (T): CB 69.000 69.000 69.633 -0.633 RESID 209 (T): H 9.460 9.460 8.863 0.597 RESID 210 (P): HA 4.275 4.275 4.302 -0.027 RESID 210 (P): C 181.700 181.700 177.150 4.550 RESID 210 (P): CA 66.000 66.000 64.983 1.017 RESID 210 (P): CB 31.600 31.600 31.637 -0.037 RESID 211 (Q): N 116.837 116.837 116.288 0.549 RESID 211 (Q): HA 4.119 4.119 4.318 -0.199 RESID 211 (Q): C 181.500 181.500 177.883 3.617 RESID 211 (Q): CA 59.800 59.800 57.739 2.061 RESID 211 (Q): CB 28.100 28.100 28.828 -0.728 RESID 211 (Q): H 8.229 8.229 7.589 0.640 RESID 212 (D): N 123.621 123.621 121.267 2.354 RESID 212 (D): HA 4.353 4.353 4.545 -0.192 RESID 212 (D): C 181.100 181.100 178.241 2.859 RESID 212 (D): CA 57.900 57.900 56.797 1.103 RESID 212 (D): CB 41.700 41.700 41.078 0.622 RESID 212 (D): H 7.957 7.957 7.646 0.311 RESID 213 (M): N 117.263 117.263 116.691 0.572 RESID 213 (M): HA 4.380 4.380 4.274 0.106 RESID 213 (M): C 181.000 181.000 177.288 3.712 RESID 213 (M): CA 57.100 57.100 58.958 -1.858 RESID 213 (M): CB 31.200 31.200 32.557 -1.357 RESID 213 (M): H 8.314 8.314 7.886 0.428 RESID 214 (E): N 120.570 120.570 117.359 3.211 RESID 214 (E): HA 4.085 4.085 4.316 -0.231 RESID 214 (E): C 181.700 181.700 178.024 3.676 RESID 214 (E): CA 59.500 59.500 58.262 1.238 RESID 214 (E): CB 29.300 29.300 29.660 -0.360 RESID 214 (E): H 8.039 8.039 8.011 0.028 RESID 215 (A): N 121.915 121.915 122.200 -0.285 RESID 215 (A): HA 4.361 4.361 4.611 -0.250 RESID 215 (A): C 182.800 182.800 179.135 3.665 RESID 215 (A): CA 55.100 55.100 54.352 0.748 RESID 215 (A): CB 18.500 18.500 18.629 -0.129 RESID 215 (A): H 7.571 7.571 7.329 0.242 RESID 216 (A): N 120.749 120.749 119.694 1.055 RESID 216 (A): HA 4.137 4.137 4.103 0.034 RESID 216 (A): C 180.800 180.800 178.936 1.864 RESID 216 (A): CA 55.700 55.700 54.521 1.179 RESID 216 (A): CB 18.100 18.100 18.485 -0.385 RESID 216 (A): H 8.728 8.728 7.837 0.891 RESID 217 (K): N 117.415 117.415 118.894 -1.479 RESID 217 (K): HA 3.700 3.700 4.019 -0.319 RESID 217 (K): C 181.300 181.300 179.094 2.206 RESID 217 (K): CA 60.200 60.200 59.805 0.395 RESID 217 (K): CB 32.600 32.600 32.265 0.335 RESID 217 (K): H 8.292 8.292 7.625 0.667 RESID 218 (Q): N 118.499 118.499 118.945 -0.446 RESID 218 (Q): HA 4.171 4.171 4.099 0.072 RESID 218 (Q): C 181.500 181.500 178.434 3.066 RESID 218 (Q): CA 59.200 59.200 58.950 0.250 RESID 218 (Q): CB 29.400 29.400 28.542 0.858 RESID 218 (Q): H 7.401 7.401 7.729 -0.328 RESID 219 (V): N 119.685 119.685 119.884 -0.199 RESID 219 (V): HA 3.746 3.746 3.751 -0.005 RESID 219 (V): C 179.400 179.400 178.123 1.277 RESID 219 (V): CA 66.800 66.800 66.369 0.431 RESID 219 (V): CB 31.900 31.900 31.189 0.711 RESID 219 (V): H 8.036 8.036 7.597 0.439 RESID 220 (Y): N 123.794 123.794 121.031 2.763 RESID 220 (Y): HA 3.725 3.725 4.408 -0.683 RESID 220 (Y): C 179.300 179.300 177.797 1.503 RESID 220 (Y): CA 62.200 62.200 61.504 0.696 RESID 220 (Y): CB 38.000 38.000 38.177 -0.177 RESID 220 (Y): H 8.802 8.802 8.028 0.774 RESID 221 (K): N 117.772 117.772 119.171 -1.399 RESID 221 (K): HA 3.864 3.864 4.124 -0.260 RESID 221 (K): C 181.700 181.700 179.069 2.631 RESID 221 (K): CA 59.800 59.800 59.152 0.648 RESID 221 (K): CB 32.200 32.200 32.563 -0.363 RESID 221 (K): H 7.452 7.452 7.720 -0.268 RESID 222 (I): N 119.985 119.985 118.988 0.997 RESID 222 (I): HA 3.757 3.757 3.763 -0.006 RESID 222 (I): C 180.700 180.700 177.297 3.403 RESID 222 (I): CA 65.000 65.000 64.608 0.392 RESID 222 (I): CB 38.200 38.200 37.798 0.402 RESID 222 (I): H 7.673 7.673 7.986 -0.313 RESID 223 (H): N 121.506 121.506 120.319 1.187 RESID 223 (H): HA 4.343 4.343 4.169 0.174 RESID 223 (H): C 179.400 179.400 177.386 2.014 RESID 223 (H): CA 57.500 57.500 59.754 -2.254 RESID 223 (H): CB 32.800 32.800 30.649 2.151 RESID 223 (H): H 8.943 8.943 8.232 0.711 RESID 224 (Q): N 117.421 117.421 117.413 0.008 RESID 224 (Q): HA 3.720 3.720 3.941 -0.221 RESID 224 (Q): C 180.200 180.200 178.382 1.818 RESID 224 (Q): CA 59.800 59.800 58.393 1.407 RESID 224 (Q): CB 29.500 29.500 27.974 1.526 RESID 224 (Q): H 8.526 8.526 8.046 0.480 RESID 225 (Q): N 117.385 117.385 120.453 -3.068 RESID 225 (Q): HA 4.017 4.017 4.053 -0.036 RESID 225 (Q): C 181.100 181.100 178.686 2.414 RESID 225 (Q): CA 59.200 59.200 58.820 0.380 RESID 225 (Q): CB 28.400 28.400 28.571 -0.171 RESID 225 (Q): H 7.673 7.673 7.545 0.128 RESID 226 (L): N 120.608 120.608 120.163 0.445 RESID 226 (L): HA 4.126 4.126 4.021 0.105 RESID 226 (L): C 182.700 182.700 179.194 3.506 RESID 226 (L): CA 58.200 58.200 57.967 0.233 RESID 226 (L): CB 42.000 42.000 41.794 0.206 RESID 226 (L): H 8.227 8.227 7.613 0.614 RESID 227 (L): N 120.607 120.607 119.199 1.408 RESID 227 (L): HA 4.108 4.108 3.943 0.165 RESID 227 (L): C 181.900 181.900 179.219 2.681 RESID 227 (L): CA 57.700 57.700 57.816 -0.116 RESID 227 (L): CB 41.900 41.900 41.727 0.173 RESID 227 (L): H 8.273 8.273 7.597 0.676 RESID 228 (F): N 119.975 119.975 119.970 0.005 RESID 228 (F): HA 4.315 4.315 4.018 0.297 RESID 228 (F): C 180.100 180.100 177.350 2.750 RESID 228 (F): CA 60.200 60.200 62.200 -2.000 RESID 228 (F): CB 39.000 39.000 39.212 -0.212 RESID 228 (F): H 8.469 8.469 8.453 0.016 RESID 229 (K): N 119.148 119.148 119.508 -0.360 RESID 229 (K): HA 4.012 4.012 3.949 0.063 RESID 229 (K): C 180.400 180.400 178.696 1.704 RESID 229 (K): CA 58.800 58.800 59.981 -1.181 RESID 229 (K): CB 32.300 32.300 32.323 -0.023 RESID 229 (K): H 8.143 8.143 8.501 -0.358 RESID 230 (A): N 121.483 121.483 121.413 0.070 RESID 230 (A): HA 4.224 4.224 4.398 -0.174 RESID 230 (A): C 181.600 181.600 179.780 1.820 RESID 230 (A): CA 54.200 54.200 54.594 -0.394 RESID 230 (A): CB 18.500 18.500 18.466 0.034 RESID 230 (A): H 7.886 7.886 8.177 -0.291 RESID 231 (R): N 118.073 118.073 118.115 -0.042 RESID 231 (R): HA 4.189 4.189 4.083 0.106 RESID 231 (R): C 179.900 179.900 177.934 1.966 RESID 231 (R): CA 57.600 57.600 58.036 -0.436 RESID 231 (R): CB 30.100 30.100 29.963 0.137 RESID 231 (R): H 7.849 7.849 7.664 0.185 RESID 232 (L): N 120.575 120.575 118.547 2.028 RESID 232 (L): HA 4.181 4.181 4.193 -0.012 RESID 232 (L): C 180.600 180.600 178.159 2.441 RESID 232 (L): CA 56.400 56.400 56.225 0.175 RESID 232 (L): CB 42.000 42.000 42.492 -0.492 RESID 232 (L): H 7.847 7.847 7.697 0.150 RESID 233 (Q): N 118.890 118.890 116.457 2.433 RESID 233 (Q): HA 4.220 4.220 4.550 -0.330 RESID 233 (Q): C 179.100 179.100 176.414 2.686 RESID 233 (Q): CA 56.900 56.900 54.254 2.646 RESID 233 (Q): CB 29.000 29.000 28.703 0.297 RESID 233 (Q): H 8.008 8.008 8.309 -0.301 RESID 234 (Q): N 119.836 119.836 122.889 -3.053 RESID 234 (Q): HA 4.263 4.263 4.262 0.001 RESID 234 (Q): C 178.700 178.700 176.595 2.105 RESID 234 (Q): CA 56.700 56.700 57.786 -1.086 RESID 234 (Q): CB 29.100 29.100 29.387 -0.287 RESID 234 (Q): H 8.078 8.078 8.689 -0.611 RESID 235 (Q): N 120.341 120.341 117.962 2.379 RESID 235 (Q): HA 4.288 4.288 4.588 -0.300 RESID 235 (Q): C 178.400 178.400 175.015 3.385 RESID 235 (Q): CA 56.400 56.400 54.964 1.436 RESID 235 (Q): CB 29.300 29.300 29.746 -0.446 RESID 235 (Q): H 8.226 8.226 8.136 0.090 RESID 236 (Q): N 120.708 120.708 119.567 1.141 RESID 236 (Q): HA 4.316 4.316 4.514 -0.198 RESID 236 (Q): C 177.800 177.800 175.489 2.311 RESID 236 (Q): CA 55.900 55.900 55.155 0.745 RESID 236 (Q): CB 29.500 29.500 29.540 -0.040 RESID 236 (Q): H 8.253 8.253 8.505 -0.252 RESID 237 (A): N 125.698 125.698 128.832 -3.134 RESID 237 (A): HA 4.336 4.336 4.446 -0.110 RESID 237 (A): C 179.000 179.000 177.945 1.055 RESID 237 (A): CA 52.800 52.800 53.138 -0.338 RESID 237 (A): CB 19.300 19.300 19.301 -0.001 RESID 237 (A): H 8.237 8.237 8.546 -0.309 N HA C CA CB H RESID 160 (R): 0.520 -0.250 2.120 0.117 -0.288 0.209 RESID 161 (Q): -0.682 -0.101 2.477 0.441 -0.552 0.036 RESID 162 (L): 5.397 0.520 4.577 -0.239 1.327 -0.108 RESID 163 (T): -0.828 -0.073 ----- -0.354 -1.604 0.290 RESID 164 (P): ----- -0.047 2.621 0.591 -0.512 ----- RESID 165 (Q): -1.462 -0.055 3.059 0.509 -0.095 0.047 RESID 166 (Q): 0.803 -0.082 1.919 -0.151 0.445 -0.078 RESID 167 (Q): 0.294 -0.138 1.714 -0.388 0.612 0.496 RESID 168 (Q): -0.106 0.015 1.918 -0.029 0.115 0.147 RESID 169 (L): 3.989 -0.234 2.562 0.326 -0.062 0.004 RESID 170 (V): 0.192 -0.080 1.830 0.537 0.630 -0.006 RESID 171 (N): -0.232 -0.043 2.977 -0.022 -0.933 -0.176 RESID 172 (Q): 2.488 -0.069 4.416 1.051 0.718 0.267 RESID 173 (M): 2.148 -0.241 3.646 2.658 -0.768 0.739 RESID 174 (K): -2.272 0.031 1.056 -1.630 -0.704 0.182 RESID 175 (V): 18.964 0.331 3.496 -1.454 2.785 -1.178 RESID 176 (A): -2.700 -0.396 ----- 0.806 -2.149 -0.510 RESID 177 (P): ----- -0.807 3.847 1.197 -1.141 ----- RESID 178 (I): 6.864 -0.270 ----- 0.661 1.931 0.597 RESID 179 (P): ----- -0.176 3.292 0.969 0.034 ----- RESID 180 (K): 4.647 0.002 1.397 -0.497 0.294 0.291 RESID 181 (Q): -0.720 0.070 1.144 -0.325 -1.175 0.629 RESID 182 (L): -0.669 -0.007 0.886 0.682 -1.315 -0.201 RESID 183 (L): -0.240 -0.202 2.293 0.187 0.884 -0.287 RESID 184 (Q): -4.314 -0.072 1.509 -0.232 0.118 -0.267 RESID 185 (R): -1.913 -0.069 1.552 -0.322 -0.443 -0.074 RESID 186 (I): -0.849 -0.124 ----- 0.782 -0.099 0.278 RESID 187 (P): ----- -0.347 2.020 2.052 -0.256 ----- RESID 188 (N): -6.117 -0.142 3.396 -0.106 -0.765 -0.216 RESID 189 (I): -2.432 -0.016 ----- -0.529 -1.929 -0.172 RESID 190 (P): ----- -0.196 ----- 0.877 -0.482 ----- RESID 191 (P): ----- 0.220 1.696 -0.402 -0.173 ----- RESID 192 (N): -2.143 -0.065 1.874 -0.484 -0.735 -0.500 RESID 193 (I): 1.513 -0.233 2.297 -0.922 -3.520 -0.172 RESID 194 (N): 2.534 -0.045 0.735 -0.282 1.031 0.285 RESID 195 (T): -9.383 0.470 2.641 -4.429 4.416 -0.346 RESID 196 (W): -4.412 0.324 3.842 -2.433 -0.112 1.440 RESID 197 (Q): 3.633 0.152 2.987 0.837 0.418 -0.410 RESID 198 (Q): 0.800 -0.096 2.681 0.132 1.202 -0.178 RESID 199 (V): 3.415 -0.441 2.592 2.189 1.043 -0.157 RESID 200 (T): -0.173 -0.384 2.823 2.355 0.397 0.882 RESID 201 (A): -0.171 0.083 3.668 0.933 -0.135 -0.199 RESID 202 (L): -0.021 0.091 4.013 1.769 0.361 0.206 RESID 203 (A): 0.729 0.187 4.136 0.354 -0.199 0.294 RESID 204 (Q): 4.495 -0.270 3.184 2.653 0.044 0.658 RESID 205 (Q): -2.535 -0.042 1.934 0.897 2.052 0.263 RESID 206 (K): -3.508 0.203 3.153 -0.142 -1.484 -0.335 RESID 207 (L): 0.998 -0.009 3.256 0.302 -1.232 0.021 RESID 208 (L): -2.055 0.467 2.430 -0.893 0.792 -0.705 RESID 209 (T): 0.979 -0.145 ----- 1.759 -0.633 0.597 RESID 210 (P): ----- -0.027 4.550 1.017 -0.037 ----- RESID 211 (Q): 0.549 -0.199 3.617 2.061 -0.728 0.640 RESID 212 (D): 2.354 -0.192 2.859 1.103 0.622 0.311 RESID 213 (M): 0.572 0.106 3.712 -1.858 -1.357 0.428 RESID 214 (E): 3.211 -0.231 3.676 1.238 -0.360 0.028 RESID 215 (A): -0.285 -0.250 3.665 0.748 -0.129 0.242 RESID 216 (A): 1.055 0.034 1.864 1.179 -0.385 0.891 RESID 217 (K): -1.479 -0.319 2.206 0.395 0.335 0.667 RESID 218 (Q): -0.446 0.072 3.066 0.250 0.858 -0.328 RESID 219 (V): -0.199 -0.005 1.277 0.431 0.711 0.439 RESID 220 (Y): 2.763 -0.683 1.503 0.696 -0.177 0.774 RESID 221 (K): -1.399 -0.260 2.631 0.648 -0.363 -0.268 RESID 222 (I): 0.997 -0.006 3.403 0.392 0.402 -0.313 RESID 223 (H): 1.187 0.174 2.014 -2.254 2.151 0.711 RESID 224 (Q): 0.008 -0.221 1.818 1.407 1.526 0.480 RESID 225 (Q): -3.068 -0.036 2.414 0.380 -0.171 0.128 RESID 226 (L): 0.445 0.105 3.506 0.233 0.206 0.614 RESID 227 (L): 1.408 0.165 2.681 -0.116 0.173 0.676 RESID 228 (F): 0.005 0.297 2.750 -2.000 -0.212 0.016 RESID 229 (K): -0.360 0.063 1.704 -1.181 -0.023 -0.358 RESID 230 (A): 0.070 -0.174 1.820 -0.394 0.034 -0.291 RESID 231 (R): -0.042 0.106 1.966 -0.436 0.137 0.185 RESID 232 (L): 2.028 -0.012 2.441 0.175 -0.492 0.150 RESID 233 (Q): 2.433 -0.330 2.686 2.646 0.297 -0.301 RESID 234 (Q): -3.053 0.001 2.105 -1.086 -0.287 -0.611 RESID 235 (Q): 2.379 -0.300 3.385 1.436 -0.446 0.090 RESID 236 (Q): 1.141 -0.198 2.311 0.745 -0.040 -0.252 RESID 237 (A): -3.134 -0.110 1.055 -0.338 -0.001 -0.309 DATA CS_STAT_INFO N RMS: 3.440 ppm Count: 71 Average Difference: -0.347 +/- 3.447 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 79 Average Difference: 0.069 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 2.760 ppm Count: 72 Average Difference: -2.604 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 79 Average Difference: -0.251 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 79 Average Difference: -0.015 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 71 Average Difference: -0.099 +/- 0.447 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.447 -0.094 RESID 159 (R): C 178.200 178.200 177.262 0.938 RESID 159 (R): CA 56.300 56.300 56.747 -0.447 RESID 159 (R): CB 30.900 30.900 30.937 -0.037 RESID 160 (R): N 123.623 123.623 118.827 4.796 RESID 160 (R): HA 4.306 4.306 4.408 -0.102 RESID 160 (R): C 178.000 178.000 176.626 1.374 RESID 160 (R): CA 56.100 56.100 56.736 -0.636 RESID 160 (R): CB 31.000 31.000 30.991 0.009 RESID 160 (R): H 8.558 8.558 8.032 0.526 RESID 161 (Q): N 122.962 122.962 118.039 4.923 RESID 161 (Q): HA 4.355 4.355 4.467 -0.112 RESID 161 (Q): C 177.900 177.900 174.791 3.109 RESID 161 (Q): CA 55.500 55.500 54.790 0.710 RESID 161 (Q): CB 29.600 29.600 28.762 0.838 RESID 161 (Q): H 8.515 8.515 8.496 0.019 RESID 162 (L): N 124.755 124.755 126.933 -2.178 RESID 162 (L): HA 4.577 4.577 4.509 0.068 RESID 162 (L): C 180.500 180.500 176.841 3.659 RESID 162 (L): CA 54.700 54.700 55.592 -0.892 RESID 162 (L): CB 42.900 42.900 43.016 -0.116 RESID 162 (L): H 8.480 8.480 8.605 -0.125 RESID 163 (T): N 114.727 114.727 108.715 6.012 RESID 163 (T): HA 4.596 4.596 4.751 -0.155 RESID 163 (T): CA 60.200 60.200 58.760 1.440 RESID 163 (T): CB 68.200 68.200 69.843 -1.643 RESID 163 (T): H 8.623 8.623 7.505 1.118 RESID 164 (P): HA 4.263 4.263 4.160 0.103 RESID 164 (P): C 181.600 181.600 178.616 2.984 RESID 164 (P): CA 65.900 65.900 65.402 0.498 RESID 164 (P): CB 31.600 31.600 32.290 -0.690 RESID 165 (Q): N 116.429 116.429 118.132 -1.703 RESID 165 (Q): HA 4.063 4.063 4.106 -0.043 RESID 165 (Q): C 181.300 181.300 178.413 2.887 RESID 165 (Q): CA 59.500 59.500 59.386 0.114 RESID 165 (Q): CB 28.300 28.300 28.102 0.198 RESID 165 (Q): H 8.439 8.439 8.665 -0.226 RESID 166 (Q): N 120.164 120.164 119.440 0.724 RESID 166 (Q): HA 3.948 3.948 4.092 -0.144 RESID 166 (Q): C 180.600 180.600 178.378 2.222 RESID 166 (Q): CA 58.700 58.700 59.045 -0.345 RESID 166 (Q): CB 29.300 29.300 28.449 0.851 RESID 166 (Q): H 7.760 7.760 8.483 -0.723 RESID 167 (Q): N 119.164 119.164 119.091 0.073 RESID 167 (Q): HA 3.860 3.860 3.930 -0.070 RESID 167 (Q): C 180.300 180.300 178.428 1.872 RESID 167 (Q): CA 58.600 58.600 59.769 -1.169 RESID 167 (Q): CB 29.000 29.000 28.632 0.368 RESID 167 (Q): H 8.787 8.787 8.672 0.115 RESID 168 (Q): N 118.139 118.139 117.389 0.750 RESID 168 (Q): HA 4.111 4.111 4.124 -0.013 RESID 168 (Q): C 180.600 180.600 178.312 2.288 RESID 168 (Q): CA 58.900 58.900 58.130 0.770 RESID 168 (Q): CB 28.500 28.500 28.453 0.047 RESID 168 (Q): H 7.987 7.987 7.813 0.174 RESID 169 (L): N 120.649 120.649 118.869 1.780 RESID 169 (L): HA 4.138 4.138 4.242 -0.104 RESID 169 (L): C 181.300 181.300 178.789 2.511 RESID 169 (L): CA 58.100 58.100 57.570 0.530 RESID 169 (L): CB 41.600 41.600 42.548 -0.948 RESID 169 (L): H 7.457 7.457 7.599 -0.142 RESID 170 (V): N 119.772 119.772 117.846 1.926 RESID 170 (V): HA 3.570 3.570 3.666 -0.096 RESID 170 (V): C 180.700 180.700 178.084 2.616 RESID 170 (V): CA 66.700 66.700 66.067 0.633 RESID 170 (V): CB 31.700 31.700 31.016 0.684 RESID 170 (V): H 8.101 8.101 7.809 0.292 RESID 171 (N): N 118.278 118.278 117.661 0.617 RESID 171 (N): HA 4.454 4.454 4.502 -0.048 RESID 171 (N): C 180.800 180.800 177.728 3.072 RESID 171 (N): CA 56.000 56.000 55.751 0.249 RESID 171 (N): CB 37.600 37.600 38.679 -1.079 RESID 171 (N): H 8.253 8.253 8.379 -0.126 RESID 172 (Q): N 120.079 120.079 118.645 1.434 RESID 172 (Q): HA 4.152 4.152 4.172 -0.020 RESID 172 (Q): C 181.100 181.100 178.089 3.011 RESID 172 (Q): CA 58.600 58.600 58.509 0.091 RESID 172 (Q): CB 28.800 28.800 29.023 -0.223 RESID 172 (Q): H 8.112 8.112 7.676 0.436 RESID 173 (M): N 118.323 118.323 117.389 0.934 RESID 173 (M): HA 4.266 4.266 4.252 0.014 RESID 173 (M): C 180.300 180.300 178.198 2.102 RESID 173 (M): CA 57.300 57.300 55.736 1.564 RESID 173 (M): CB 31.400 31.400 31.401 -0.001 RESID 173 (M): H 8.371 8.371 8.104 0.267 RESID 174 (K): N 117.179 117.179 120.346 -3.167 RESID 174 (K): HA 4.450 4.450 4.175 0.276 RESID 174 (K): C 178.400 178.400 177.272 1.128 RESID 174 (K): CA 55.800 55.800 58.446 -2.646 RESID 174 (K): CB 33.600 33.600 33.057 0.543 RESID 174 (K): H 7.798 7.798 7.677 0.121 RESID 175 (V): N 135.773 135.773 115.028 20.745 RESID 175 (V): HA 4.674 4.674 4.428 0.246 RESID 175 (V): C 177.700 177.700 173.973 3.727 RESID 175 (V): CA 60.100 60.100 61.145 -1.045 RESID 175 (V): CB 33.200 33.200 32.318 0.882 RESID 175 (V): H 6.894 6.894 7.485 -0.591 RESID 176 (A): N 127.267 127.267 127.913 -0.646 RESID 176 (A): HA 4.653 4.653 4.903 -0.250 RESID 176 (A): CA 50.200 50.200 49.458 0.742 RESID 176 (A): CB 18.800 18.800 21.062 -2.262 RESID 176 (A): H 7.508 7.508 8.338 -0.830 RESID 177 (P): HA 4.439 4.439 4.585 -0.146 RESID 177 (P): C 179.700 179.700 175.447 4.253 RESID 177 (P): CA 62.900 62.900 62.525 0.375 RESID 177 (P): CB 31.400 31.400 32.456 -1.056 RESID 178 (I): N 128.957 128.957 119.786 9.171 RESID 178 (I): HA 3.571 3.571 3.803 -0.232 RESID 178 (I): CA 59.700 59.700 58.386 1.314 RESID 178 (I): CB 39.300 39.300 36.517 2.783 RESID 178 (I): H 8.659 8.659 7.808 0.851 RESID 179 (P): HA 4.298 4.298 4.321 -0.023 RESID 179 (P): C 180.600 180.600 177.250 3.350 RESID 179 (P): CA 62.900 62.900 62.277 0.623 RESID 179 (P): CB 32.600 32.600 32.380 0.220 RESID 180 (K): N 126.052 126.052 121.532 4.520 RESID 180 (K): HA 3.848 3.848 3.822 0.026 RESID 180 (K): C 180.300 180.300 178.952 1.348 RESID 180 (K): CA 60.200 60.200 60.784 -0.584 RESID 180 (K): CB 32.400 32.400 32.103 0.297 RESID 180 (K): H 8.871 8.871 8.515 0.356 RESID 181 (Q): N 115.658 115.658 117.963 -2.305 RESID 181 (Q): HA 4.102 4.102 4.078 0.024 RESID 181 (Q): C 179.000 179.000 177.515 1.485 RESID 181 (Q): CA 58.600 58.600 58.320 0.280 RESID 181 (Q): CB 27.400 27.400 28.206 -0.806 RESID 181 (Q): H 9.038 9.038 8.528 0.510 RESID 182 (L): N 117.088 117.088 118.940 -1.852 RESID 182 (L): HA 4.231 4.231 4.162 0.069 RESID 182 (L): C 180.300 180.300 178.640 1.660 RESID 182 (L): CA 56.600 56.600 56.852 -0.252 RESID 182 (L): CB 40.900 40.900 42.198 -1.298 RESID 182 (L): H 7.309 7.309 7.350 -0.041 RESID 183 (L): N 120.917 120.917 120.528 0.389 RESID 183 (L): HA 3.699 3.699 3.915 -0.216 RESID 183 (L): C 181.300 181.300 179.060 2.240 RESID 183 (L): CA 57.900 57.900 57.639 0.261 RESID 183 (L): CB 42.400 42.400 41.788 0.612 RESID 183 (L): H 7.842 7.842 8.345 -0.503 RESID 184 (Q): N 112.112 112.112 116.297 -4.185 RESID 184 (Q): HA 4.082 4.082 4.163 -0.081 RESID 184 (Q): C 178.800 178.800 177.337 1.463 RESID 184 (Q): CA 57.300 57.300 57.130 0.169 RESID 184 (Q): CB 28.500 28.500 27.885 0.615 RESID 184 (Q): H 7.505 7.505 7.885 -0.380 RESID 185 (R): N 116.659 116.659 118.615 -1.956 RESID 185 (R): HA 4.187 4.187 4.224 -0.037 RESID 185 (R): C 177.900 177.900 176.135 1.765 RESID 185 (R): CA 56.600 56.600 57.311 -0.711 RESID 185 (R): CB 30.700 30.700 31.069 -0.369 RESID 185 (R): H 7.488 7.488 7.273 0.215 RESID 186 (I): N 121.078 121.078 122.172 -1.094 RESID 186 (I): HA 4.352 4.352 4.450 -0.098 RESID 186 (I): CA 59.300 59.300 58.563 0.737 RESID 186 (I): CB 37.800 37.800 38.330 -0.530 RESID 186 (I): H 7.630 7.630 7.408 0.222 RESID 187 (P): HA 4.256 4.256 4.706 -0.450 RESID 187 (P): C 178.500 178.500 176.526 1.974 RESID 187 (P): CA 64.100 64.100 61.999 2.101 RESID 187 (P): CB 32.400 32.400 32.559 -0.159 RESID 188 (N): N 110.335 110.335 115.864 -5.529 RESID 188 (N): HA 4.398 4.398 4.474 -0.076 RESID 188 (N): C 177.500 177.500 173.809 3.691 RESID 188 (N): CA 54.400 54.400 54.275 0.125 RESID 188 (N): CB 37.700 37.700 37.765 -0.065 RESID 188 (N): H 8.464 8.464 8.969 -0.505 RESID 189 (I): N 117.608 117.608 115.002 2.606 RESID 189 (I): HA 4.416 4.416 4.520 -0.104 RESID 189 (I): CA 58.100 58.100 58.214 -0.114 RESID 189 (I): CB 38.600 38.600 40.980 -2.380 RESID 189 (I): H 7.325 7.325 7.299 0.026 RESID 190 (P): HA 4.749 4.749 4.919 -0.170 RESID 190 (P): CA 61.700 61.700 61.293 0.407 RESID 190 (P): CB 31.000 31.000 31.442 -0.442 RESID 191 (P): HA 4.391 4.391 4.244 0.147 RESID 191 (P): C 178.600 178.600 177.291 1.309 RESID 191 (P): CA 63.700 63.700 64.304 -0.604 RESID 191 (P): CB 32.000 32.000 32.001 -0.001 RESID 192 (N): N 112.827 112.827 113.481 -0.654 RESID 192 (N): HA 4.456 4.456 4.487 -0.031 RESID 192 (N): C 176.500 176.500 174.235 2.265 RESID 192 (N): CA 53.700 53.700 53.694 0.006 RESID 192 (N): CB 37.300 37.300 38.237 -0.937 RESID 192 (N): H 8.256 8.256 8.805 -0.549 RESID 193 (I): N 119.133 119.133 112.856 6.277 RESID 193 (I): HA 4.144 4.144 4.610 -0.466 RESID 193 (I): C 177.200 177.200 174.618 2.582 RESID 193 (I): CA 59.100 59.100 59.897 -0.797 RESID 193 (I): CB 37.000 37.000 40.631 -3.631 RESID 193 (I): H 7.166 7.166 7.708 -0.542 RESID 194 (N): N 121.068 121.068 119.413 1.655 RESID 194 (N): HA 4.667 4.667 4.909 -0.242 RESID 194 (N): C 175.600 175.600 173.557 2.043 RESID 194 (N): CA 53.400 53.400 52.386 1.014 RESID 194 (N): CB 40.400 40.400 39.984 0.416 RESID 194 (N): H 8.764 8.764 8.362 0.402 RESID 195 (T): N 106.795 106.795 110.541 -3.746 RESID 195 (T): HA 4.924 4.924 4.472 0.452 RESID 195 (T): C 178.000 178.000 174.014 3.986 RESID 195 (T): CA 58.800 58.800 61.345 -2.545 RESID 195 (T): CB 73.500 73.500 71.052 2.448 RESID 195 (T): H 7.527 7.527 7.598 -0.071 RESID 196 (W): N 123.744 123.744 125.730 -1.986 RESID 196 (W): HA 4.533 4.533 4.211 0.322 RESID 196 (W): C 182.300 182.300 178.198 4.102 RESID 196 (W): CA 60.100 60.100 60.851 -0.751 RESID 196 (W): CB 29.400 29.400 29.546 -0.146 RESID 196 (W): H 10.363 10.363 8.585 1.778 RESID 197 (Q): N 120.207 120.207 118.232 1.975 RESID 197 (Q): HA 4.268 4.268 4.095 0.173 RESID 197 (Q): C 180.900 180.900 177.748 3.152 RESID 197 (Q): CA 59.500 59.500 59.005 0.495 RESID 197 (Q): CB 28.500 28.500 28.297 0.203 RESID 197 (Q): H 8.550 8.550 8.587 -0.037 RESID 198 (Q): N 118.163 118.163 116.851 1.312 RESID 198 (Q): HA 4.191 4.191 4.274 -0.083 RESID 198 (Q): C 181.500 181.500 178.231 3.269 RESID 198 (Q): CA 58.500 58.500 57.013 1.487 RESID 198 (Q): CB 30.400 30.400 29.128 1.272 RESID 198 (Q): H 7.594 7.594 7.610 -0.016 RESID 199 (V): N 121.112 121.112 120.067 1.045 RESID 199 (V): HA 3.479 3.479 3.735 -0.256 RESID 199 (V): C 180.000 180.000 178.299 1.701 RESID 199 (V): CA 67.500 67.500 66.001 1.499 RESID 199 (V): CB 32.000 32.000 31.707 0.293 RESID 199 (V): H 8.116 8.116 7.974 0.142 RESID 200 (T): N 113.870 113.870 113.486 0.384 RESID 200 (T): HA 3.904 3.904 4.282 -0.378 RESID 200 (T): C 178.900 178.900 176.247 2.653 RESID 200 (T): CA 67.000 67.000 65.537 1.463 RESID 200 (T): CB 68.500 68.500 68.718 -0.217 RESID 200 (T): H 8.726 8.726 8.329 0.397 RESID 201 (A): N 124.369 124.369 124.338 0.031 RESID 201 (A): HA 4.280 4.280 4.442 -0.162 RESID 201 (A): C 182.700 182.700 178.384 4.316 RESID 201 (A): CA 55.500 55.500 54.236 1.264 RESID 201 (A): CB 17.900 17.900 18.229 -0.329 RESID 201 (A): H 7.539 7.539 7.979 -0.440 RESID 202 (L): N 117.896 117.896 117.578 0.318 RESID 202 (L): HA 4.068 4.068 4.009 0.059 RESID 202 (L): C 182.200 182.200 178.403 3.797 RESID 202 (L): CA 58.100 58.100 57.078 1.022 RESID 202 (L): CB 41.800 41.800 41.562 0.238 RESID 202 (L): H 7.716 7.716 7.505 0.211 RESID 203 (A): N 121.746 121.746 120.331 1.415 RESID 203 (A): HA 4.184 4.184 4.127 0.057 RESID 203 (A): C 184.300 184.300 180.010 4.290 RESID 203 (A): CA 55.400 55.400 55.036 0.364 RESID 203 (A): CB 18.100 18.100 18.410 -0.310 RESID 203 (A): H 8.117 8.117 7.624 0.493 RESID 204 (Q): N 120.247 120.247 118.062 2.185 RESID 204 (Q): HA 4.088 4.088 4.128 -0.040 RESID 204 (Q): C 180.100 180.100 177.039 3.061 RESID 204 (Q): CA 58.900 58.900 58.057 0.843 RESID 204 (Q): CB 28.500 28.500 28.251 0.249 RESID 204 (Q): H 8.515 8.515 7.733 0.782 RESID 205 (Q): N 116.167 116.167 116.364 -0.197 RESID 205 (Q): HA 4.290 4.290 4.356 -0.066 RESID 205 (Q): C 176.700 176.700 175.042 1.658 RESID 205 (Q): CA 55.900 55.900 55.388 0.512 RESID 205 (Q): CB 30.000 30.000 28.398 1.602 RESID 205 (Q): H 7.534 7.534 7.470 0.064 RESID 206 (K): N 113.354 113.354 115.101 -1.747 RESID 206 (K): HA 4.118 4.118 4.034 0.084 RESID 206 (K): C 178.700 178.700 176.672 2.028 RESID 206 (K): CA 57.500 57.500 57.589 -0.089 RESID 206 (K): CB 28.300 28.300 29.584 -1.284 RESID 206 (K): H 7.957 7.957 7.884 0.073 RESID 207 (L): N 116.944 116.944 116.448 0.496 RESID 207 (L): HA 4.423 4.423 4.282 0.141 RESID 207 (L): C 180.000 180.000 177.210 2.790 RESID 207 (L): CA 55.300 55.300 55.535 -0.235 RESID 207 (L): CB 42.500 42.500 42.655 -0.155 RESID 207 (L): H 8.016 8.016 7.570 0.446 RESID 208 (L): N 117.793 117.793 121.471 -3.678 RESID 208 (L): HA 4.922 4.922 4.301 0.621 RESID 208 (L): C 179.000 179.000 176.583 2.417 RESID 208 (L): CA 53.400 53.400 54.737 -1.337 RESID 208 (L): CB 44.500 44.500 43.132 1.368 RESID 208 (L): H 7.109 7.109 7.726 -0.617 RESID 209 (T): N 115.695 115.695 118.494 -2.799 RESID 209 (T): HA 4.623 4.623 4.875 -0.252 RESID 209 (T): CA 60.700 60.700 59.114 1.586 RESID 209 (T): CB 69.000 69.000 69.228 -0.228 RESID 209 (T): H 9.460 9.460 9.505 -0.045 RESID 210 (P): HA 4.275 4.275 4.262 0.013 RESID 210 (P): C 181.700 181.700 178.060 3.640 RESID 210 (P): CA 66.000 66.000 65.526 0.474 RESID 210 (P): CB 31.600 31.600 31.654 -0.054 RESID 211 (Q): N 116.837 116.837 115.602 1.235 RESID 211 (Q): HA 4.119 4.119 4.146 -0.027 RESID 211 (Q): C 181.500 181.500 177.114 4.386 RESID 211 (Q): CA 59.800 59.800 58.398 1.402 RESID 211 (Q): CB 28.100 28.100 28.143 -0.043 RESID 211 (Q): H 8.229 8.229 8.056 0.173 RESID 212 (D): N 123.621 123.621 120.213 3.408 RESID 212 (D): HA 4.353 4.353 4.637 -0.284 RESID 212 (D): C 181.100 181.100 177.864 3.236 RESID 212 (D): CA 57.900 57.900 56.004 1.896 RESID 212 (D): CB 41.700 41.700 41.102 0.598 RESID 212 (D): H 7.957 7.957 7.821 0.136 RESID 213 (M): N 117.263 117.263 120.350 -3.087 RESID 213 (M): HA 4.380 4.380 4.104 0.276 RESID 213 (M): C 181.000 181.000 178.080 2.920 RESID 213 (M): CA 57.100 57.100 58.868 -1.768 RESID 213 (M): CB 31.200 31.200 32.200 -1.000 RESID 213 (M): H 8.314 8.314 8.060 0.254 RESID 214 (E): N 120.570 120.570 117.094 3.476 RESID 214 (E): HA 4.085 4.085 4.129 -0.044 RESID 214 (E): C 181.700 181.700 178.661 3.039 RESID 214 (E): CA 59.500 59.500 58.894 0.606 RESID 214 (E): CB 29.300 29.300 28.890 0.410 RESID 214 (E): H 8.039 8.039 8.152 -0.113 RESID 215 (A): N 121.915 121.915 122.168 -0.253 RESID 215 (A): HA 4.361 4.361 4.238 0.123 RESID 215 (A): C 182.800 182.800 179.164 3.636 RESID 215 (A): CA 55.100 55.100 54.661 0.439 RESID 215 (A): CB 18.500 18.500 18.379 0.121 RESID 215 (A): H 7.571 7.571 7.315 0.256 RESID 216 (A): N 120.749 120.749 121.303 -0.554 RESID 216 (A): HA 4.137 4.137 4.068 0.069 RESID 216 (A): C 180.800 180.800 179.397 1.403 RESID 216 (A): CA 55.700 55.700 54.943 0.757 RESID 216 (A): CB 18.100 18.100 18.591 -0.491 RESID 216 (A): H 8.728 8.728 8.286 0.442 RESID 217 (K): N 117.415 117.415 118.590 -1.175 RESID 217 (K): HA 3.700 3.700 4.031 -0.331 RESID 217 (K): C 181.300 181.300 179.192 2.108 RESID 217 (K): CA 60.200 60.200 59.809 0.391 RESID 217 (K): CB 32.600 32.600 32.298 0.302 RESID 217 (K): H 8.292 8.292 8.144 0.148 RESID 218 (Q): N 118.499 118.499 118.824 -0.325 RESID 218 (Q): HA 4.171 4.171 4.122 0.049 RESID 218 (Q): C 181.500 181.500 178.443 3.057 RESID 218 (Q): CA 59.200 59.200 58.900 0.300 RESID 218 (Q): CB 29.400 29.400 28.739 0.661 RESID 218 (Q): H 7.401 7.401 7.659 -0.258 RESID 219 (V): N 119.685 119.685 120.338 -0.653 RESID 219 (V): HA 3.746 3.746 3.780 -0.034 RESID 219 (V): C 179.400 179.400 178.306 1.094 RESID 219 (V): CA 66.800 66.800 66.465 0.335 RESID 219 (V): CB 31.900 31.900 31.050 0.850 RESID 219 (V): H 8.036 8.036 7.597 0.439 RESID 220 (Y): N 123.794 123.794 120.734 3.060 RESID 220 (Y): HA 3.725 3.725 4.216 -0.491 RESID 220 (Y): C 179.300 179.300 177.979 1.321 RESID 220 (Y): CA 62.200 62.200 61.604 0.596 RESID 220 (Y): CB 38.000 38.000 37.899 0.101 RESID 220 (Y): H 8.802 8.802 7.924 0.878 RESID 221 (K): N 117.772 117.772 120.074 -2.302 RESID 221 (K): HA 3.864 3.864 4.081 -0.217 RESID 221 (K): C 181.700 181.700 179.444 2.256 RESID 221 (K): CA 59.800 59.800 59.522 0.279 RESID 221 (K): CB 32.200 32.200 32.399 -0.199 RESID 221 (K): H 7.452 7.452 7.673 -0.221 RESID 222 (I): N 119.985 119.985 119.144 0.841 RESID 222 (I): HA 3.757 3.757 3.741 0.016 RESID 222 (I): C 180.700 180.700 177.372 3.328 RESID 222 (I): CA 65.000 65.000 64.991 0.009 RESID 222 (I): CB 38.200 38.200 37.998 0.202 RESID 222 (I): H 7.673 7.673 8.324 -0.651 RESID 223 (H): N 121.506 121.506 120.338 1.168 RESID 223 (H): HA 4.343 4.343 4.108 0.235 RESID 223 (H): C 179.400 179.400 177.398 2.002 RESID 223 (H): CA 57.500 57.500 60.078 -2.578 RESID 223 (H): CB 32.800 32.800 30.531 2.269 RESID 223 (H): H 8.943 8.943 8.628 0.315 RESID 224 (Q): N 117.421 117.421 116.538 0.883 RESID 224 (Q): HA 3.720 3.720 4.111 -0.391 RESID 224 (Q): C 180.200 180.200 178.422 1.778 RESID 224 (Q): CA 59.800 59.800 58.608 1.192 RESID 224 (Q): CB 29.500 29.500 27.962 1.538 RESID 224 (Q): H 8.526 8.526 8.157 0.369 RESID 225 (Q): N 117.385 117.385 119.627 -2.242 RESID 225 (Q): HA 4.017 4.017 4.215 -0.198 RESID 225 (Q): C 181.100 181.100 178.608 2.492 RESID 225 (Q): CA 59.200 59.200 58.379 0.821 RESID 225 (Q): CB 28.400 28.400 28.964 -0.564 RESID 225 (Q): H 7.673 7.673 7.676 -0.003 RESID 226 (L): N 120.608 120.608 121.369 -0.761 RESID 226 (L): HA 4.126 4.126 4.087 0.039 RESID 226 (L): C 182.700 182.700 179.017 3.683 RESID 226 (L): CA 58.200 58.200 58.261 -0.061 RESID 226 (L): CB 42.000 42.000 41.844 0.156 RESID 226 (L): H 8.227 8.227 8.232 -0.005 RESID 227 (L): N 120.607 120.607 119.192 1.415 RESID 227 (L): HA 4.108 4.108 3.981 0.127 RESID 227 (L): C 181.900 181.900 179.182 2.718 RESID 227 (L): CA 57.700 57.700 57.903 -0.202 RESID 227 (L): CB 41.900 41.900 41.516 0.384 RESID 227 (L): H 8.273 8.273 7.991 0.282 RESID 228 (F): N 119.975 119.975 119.717 0.258 RESID 228 (F): HA 4.315 4.315 4.083 0.232 RESID 228 (F): C 180.100 180.100 177.510 2.590 RESID 228 (F): CA 60.200 60.200 61.829 -1.629 RESID 228 (F): CB 39.000 39.000 39.038 -0.038 RESID 228 (F): H 8.469 8.469 7.712 0.757 RESID 229 (K): N 119.148 119.148 118.812 0.336 RESID 229 (K): HA 4.012 4.012 3.982 0.030 RESID 229 (K): C 180.400 180.400 178.646 1.754 RESID 229 (K): CA 58.800 58.800 59.931 -1.131 RESID 229 (K): CB 32.300 32.300 32.340 -0.040 RESID 229 (K): H 8.143 8.143 7.912 0.231 RESID 230 (A): N 121.483 121.483 120.958 0.525 RESID 230 (A): HA 4.224 4.224 4.441 -0.217 RESID 230 (A): C 181.600 181.600 178.507 3.093 RESID 230 (A): CA 54.200 54.200 54.327 -0.127 RESID 230 (A): CB 18.500 18.500 18.683 -0.183 RESID 230 (A): H 7.886 7.886 8.072 -0.186 RESID 231 (R): N 118.073 118.073 116.990 1.083 RESID 231 (R): HA 4.189 4.189 4.118 0.071 RESID 231 (R): C 179.900 179.900 177.645 2.255 RESID 231 (R): CA 57.600 57.600 57.941 -0.342 RESID 231 (R): CB 30.100 30.100 30.132 -0.032 RESID 231 (R): H 7.849 7.849 7.655 0.194 RESID 232 (L): N 120.575 120.575 118.485 2.090 RESID 232 (L): HA 4.181 4.181 4.258 -0.077 RESID 232 (L): C 180.600 180.600 177.463 3.137 RESID 232 (L): CA 56.400 56.400 56.135 0.265 RESID 232 (L): CB 42.000 42.000 43.100 -1.100 RESID 232 (L): H 7.847 7.847 7.330 0.517 RESID 233 (Q): N 118.890 118.890 115.961 2.929 RESID 233 (Q): HA 4.220 4.220 4.612 -0.392 RESID 233 (Q): C 179.100 179.100 175.029 4.071 RESID 233 (Q): CA 56.900 56.900 55.041 1.859 RESID 233 (Q): CB 29.000 29.000 31.449 -2.449 RESID 233 (Q): H 8.008 8.008 8.242 -0.234 RESID 234 (Q): N 119.836 119.836 122.900 -3.064 RESID 234 (Q): HA 4.263 4.263 4.398 -0.135 RESID 234 (Q): C 178.700 178.700 176.739 1.961 RESID 234 (Q): CA 56.700 56.700 56.786 -0.086 RESID 234 (Q): CB 29.100 29.100 29.390 -0.290 RESID 234 (Q): H 8.078 8.078 8.788 -0.710 RESID 235 (Q): N 120.341 120.341 117.050 3.291 RESID 235 (Q): HA 4.288 4.288 4.544 -0.256 RESID 235 (Q): C 178.400 178.400 174.523 3.877 RESID 235 (Q): CA 56.400 56.400 55.487 0.913 RESID 235 (Q): CB 29.300 29.300 29.684 -0.384 RESID 235 (Q): H 8.226 8.226 8.371 -0.145 RESID 236 (Q): N 120.708 120.708 120.003 0.705 RESID 236 (Q): HA 4.316 4.316 4.492 -0.176 RESID 236 (Q): C 177.800 177.800 174.800 3.000 RESID 236 (Q): CA 55.900 55.900 55.202 0.698 RESID 236 (Q): CB 29.500 29.500 29.844 -0.344 RESID 236 (Q): H 8.253 8.253 7.735 0.518 RESID 237 (A): N 125.698 125.698 128.093 -2.395 RESID 237 (A): HA 4.336 4.336 4.374 -0.038 RESID 237 (A): C 179.000 179.000 177.325 1.675 RESID 237 (A): CA 52.800 52.800 52.391 0.409 RESID 237 (A): CB 19.300 19.300 19.477 -0.177 RESID 237 (A): H 8.237 8.237 8.516 -0.279 N HA C CA CB H RESID 160 (R): 4.796 -0.102 1.374 -0.636 0.009 0.526 RESID 161 (Q): 4.923 -0.112 3.109 0.710 0.838 0.019 RESID 162 (L): -2.178 0.068 3.659 -0.892 -0.116 -0.125 RESID 163 (T): 6.012 -0.155 ----- 1.440 -1.643 1.118 RESID 164 (P): ----- 0.103 2.984 0.498 -0.690 ----- RESID 165 (Q): -1.703 -0.043 2.887 0.114 0.198 -0.226 RESID 166 (Q): 0.724 -0.144 2.222 -0.345 0.851 -0.723 RESID 167 (Q): 0.073 -0.070 1.872 -1.169 0.368 0.115 RESID 168 (Q): 0.750 -0.013 2.288 0.770 0.047 0.174 RESID 169 (L): 1.780 -0.104 2.511 0.530 -0.948 -0.142 RESID 170 (V): 1.926 -0.096 2.616 0.633 0.684 0.292 RESID 171 (N): 0.617 -0.048 3.072 0.249 -1.079 -0.126 RESID 172 (Q): 1.434 -0.020 3.011 0.091 -0.223 0.436 RESID 173 (M): 0.934 0.014 2.102 1.564 -0.001 0.267 RESID 174 (K): -3.167 0.276 1.128 -2.646 0.543 0.121 RESID 175 (V): 20.745 0.246 3.727 -1.045 0.882 -0.591 RESID 176 (A): -0.646 -0.250 ----- 0.742 -2.262 -0.830 RESID 177 (P): ----- -0.146 4.253 0.375 -1.056 ----- RESID 178 (I): 9.171 -0.232 ----- 1.314 2.783 0.851 RESID 179 (P): ----- -0.023 3.350 0.623 0.220 ----- RESID 180 (K): 4.520 0.026 1.348 -0.584 0.297 0.356 RESID 181 (Q): -2.305 0.024 1.485 0.280 -0.806 0.510 RESID 182 (L): -1.852 0.069 1.660 -0.252 -1.298 -0.041 RESID 183 (L): 0.389 -0.216 2.240 0.261 0.612 -0.503 RESID 184 (Q): -4.185 -0.081 1.463 0.169 0.615 -0.380 RESID 185 (R): -1.956 -0.037 1.765 -0.711 -0.369 0.215 RESID 186 (I): -1.094 -0.098 ----- 0.737 -0.530 0.222 RESID 187 (P): ----- -0.450 1.974 2.101 -0.159 ----- RESID 188 (N): -5.529 -0.076 3.691 0.125 -0.065 -0.505 RESID 189 (I): 2.606 -0.104 ----- -0.114 -2.380 0.026 RESID 190 (P): ----- -0.170 ----- 0.407 -0.442 ----- RESID 191 (P): ----- 0.147 1.309 -0.604 -0.001 ----- RESID 192 (N): -0.654 -0.031 2.265 0.006 -0.937 -0.549 RESID 193 (I): 6.277 -0.466 2.582 -0.797 -3.631 -0.542 RESID 194 (N): 1.655 -0.242 2.043 1.014 0.416 0.402 RESID 195 (T): -3.746 0.452 3.986 -2.545 2.448 -0.071 RESID 196 (W): -1.986 0.322 4.102 -0.751 -0.146 1.778 RESID 197 (Q): 1.975 0.173 3.152 0.495 0.203 -0.037 RESID 198 (Q): 1.312 -0.083 3.269 1.487 1.272 -0.016 RESID 199 (V): 1.045 -0.256 1.701 1.499 0.293 0.142 RESID 200 (T): 0.384 -0.378 2.653 1.463 -0.217 0.397 RESID 201 (A): 0.031 -0.162 4.316 1.264 -0.329 -0.440 RESID 202 (L): 0.318 0.059 3.797 1.022 0.238 0.211 RESID 203 (A): 1.415 0.057 4.290 0.364 -0.310 0.493 RESID 204 (Q): 2.185 -0.040 3.061 0.843 0.249 0.782 RESID 205 (Q): -0.197 -0.066 1.658 0.512 1.602 0.064 RESID 206 (K): -1.747 0.084 2.028 -0.089 -1.284 0.073 RESID 207 (L): 0.496 0.141 2.790 -0.235 -0.155 0.446 RESID 208 (L): -3.678 0.621 2.417 -1.337 1.368 -0.617 RESID 209 (T): -2.799 -0.252 ----- 1.586 -0.228 -0.045 RESID 210 (P): ----- 0.013 3.640 0.474 -0.054 ----- RESID 211 (Q): 1.235 -0.027 4.386 1.402 -0.043 0.173 RESID 212 (D): 3.408 -0.284 3.236 1.896 0.598 0.136 RESID 213 (M): -3.087 0.276 2.920 -1.768 -1.000 0.254 RESID 214 (E): 3.476 -0.044 3.039 0.606 0.410 -0.113 RESID 215 (A): -0.253 0.123 3.636 0.439 0.121 0.256 RESID 216 (A): -0.554 0.069 1.403 0.757 -0.491 0.442 RESID 217 (K): -1.175 -0.331 2.108 0.391 0.302 0.148 RESID 218 (Q): -0.325 0.049 3.057 0.300 0.661 -0.258 RESID 219 (V): -0.653 -0.034 1.094 0.335 0.850 0.439 RESID 220 (Y): 3.060 -0.491 1.321 0.596 0.101 0.878 RESID 221 (K): -2.302 -0.217 2.256 0.279 -0.199 -0.221 RESID 222 (I): 0.841 0.016 3.328 0.009 0.202 -0.651 RESID 223 (H): 1.168 0.235 2.002 -2.578 2.269 0.315 RESID 224 (Q): 0.883 -0.391 1.778 1.192 1.538 0.369 RESID 225 (Q): -2.242 -0.198 2.492 0.821 -0.564 -0.003 RESID 226 (L): -0.761 0.039 3.683 -0.061 0.156 -0.005 RESID 227 (L): 1.415 0.127 2.718 -0.202 0.384 0.282 RESID 228 (F): 0.258 0.232 2.590 -1.629 -0.038 0.757 RESID 229 (K): 0.336 0.030 1.754 -1.131 -0.040 0.231 RESID 230 (A): 0.525 -0.217 3.093 -0.127 -0.183 -0.186 RESID 231 (R): 1.083 0.071 2.255 -0.342 -0.032 0.194 RESID 232 (L): 2.090 -0.077 3.137 0.265 -1.100 0.517 RESID 233 (Q): 2.929 -0.392 4.071 1.859 -2.449 -0.234 RESID 234 (Q): -3.064 -0.135 1.961 -0.086 -0.290 -0.710 RESID 235 (Q): 3.291 -0.256 3.877 0.913 -0.384 -0.145 RESID 236 (Q): 0.705 -0.176 3.000 0.698 -0.344 0.518 RESID 237 (A): -2.395 -0.038 1.675 0.409 -0.177 -0.279 DATA CS_STAT_INFO N RMS: 3.597 ppm Count: 71 Average Difference: -0.690 +/- 3.555 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 79 Average Difference: 0.051 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 2.786 ppm Count: 72 Average Difference: -2.634 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 79 Average Difference: -0.200 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 79 Average Difference: 0.052 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 71 Average Difference: -0.093 +/- 0.459 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 159 (R): HA 4.353 4.353 4.095 0.258 RESID 159 (R): C 178.200 178.200 177.575 0.625 RESID 159 (R): CA 56.300 56.300 58.229 -1.929 RESID 159 (R): CB 30.900 30.900 30.626 0.274 RESID 160 (R): N 123.623 123.623 116.967 6.656 RESID 160 (R): HA 4.306 4.306 4.529 -0.223 RESID 160 (R): C 178.000 178.000 176.916 1.084 RESID 160 (R): CA 56.100 56.100 56.084 0.016 RESID 160 (R): CB 31.000 31.000 30.900 0.100 RESID 160 (R): H 8.558 8.558 8.510 0.048 RESID 161 (Q): N 122.962 122.962 119.716 3.246 RESID 161 (Q): HA 4.355 4.355 4.273 0.082 RESID 161 (Q): C 177.900 177.900 175.562 2.338 RESID 161 (Q): CA 55.500 55.500 55.334 0.166 RESID 161 (Q): CB 29.600 29.600 28.731 0.869 RESID 161 (Q): H 8.515 8.515 8.070 0.445 RESID 162 (L): N 124.755 124.755 127.714 -2.959 RESID 162 (L): HA 4.577 4.577 4.517 0.060 RESID 162 (L): C 180.500 180.500 177.279 3.221 RESID 162 (L): CA 54.700 54.700 54.974 -0.274 RESID 162 (L): CB 42.900 42.900 42.756 0.144 RESID 162 (L): H 8.480 8.480 8.410 0.070 RESID 163 (T): N 114.727 114.727 108.108 6.619 RESID 163 (T): HA 4.596 4.596 4.767 -0.171 RESID 163 (T): CA 60.200 60.200 58.599 1.601 RESID 163 (T): CB 68.200 68.200 70.342 -2.142 RESID 163 (T): H 8.623 8.623 7.847 0.776 RESID 164 (P): HA 4.263 4.263 4.137 0.126 RESID 164 (P): C 181.600 181.600 178.647 2.953 RESID 164 (P): CA 65.900 65.900 65.565 0.335 RESID 164 (P): CB 31.600 31.600 32.187 -0.587 RESID 165 (Q): N 116.429 116.429 117.154 -0.725 RESID 165 (Q): HA 4.063 4.063 4.015 0.048 RESID 165 (Q): C 181.300 181.300 178.406 2.894 RESID 165 (Q): CA 59.500 59.500 59.424 0.076 RESID 165 (Q): CB 28.300 28.300 28.231 0.069 RESID 165 (Q): H 8.439 8.439 8.649 -0.210 RESID 166 (Q): N 120.164 120.164 118.679 1.485 RESID 166 (Q): HA 3.948 3.948 4.100 -0.152 RESID 166 (Q): C 180.600 180.600 178.541 2.059 RESID 166 (Q): CA 58.700 58.700 58.662 0.038 RESID 166 (Q): CB 29.300 29.300 28.401 0.899 RESID 166 (Q): H 7.760 7.760 7.857 -0.097 RESID 167 (Q): N 119.164 119.164 120.105 -0.941 RESID 167 (Q): HA 3.860 3.860 3.968 -0.108 RESID 167 (Q): C 180.300 180.300 178.817 1.483 RESID 167 (Q): CA 58.600 58.600 59.229 -0.629 RESID 167 (Q): CB 29.000 29.000 28.573 0.427 RESID 167 (Q): H 8.787 8.787 8.399 0.388 RESID 168 (Q): N 118.139 118.139 117.116 1.023 RESID 168 (Q): HA 4.111 4.111 4.159 -0.048 RESID 168 (Q): C 180.600 180.600 178.508 2.092 RESID 168 (Q): CA 58.900 58.900 57.846 1.054 RESID 168 (Q): CB 28.500 28.500 28.382 0.118 RESID 168 (Q): H 7.987 7.987 8.134 -0.147 RESID 169 (L): N 120.649 120.649 119.593 1.056 RESID 169 (L): HA 4.138 4.138 4.224 -0.086 RESID 169 (L): C 181.300 181.300 178.874 2.426 RESID 169 (L): CA 58.100 58.100 57.413 0.687 RESID 169 (L): CB 41.600 41.600 42.453 -0.854 RESID 169 (L): H 7.457 7.457 7.386 0.071 RESID 170 (V): N 119.772 119.772 115.690 4.082 RESID 170 (V): HA 3.570 3.570 3.784 -0.214 RESID 170 (V): C 180.700 180.700 177.973 2.727 RESID 170 (V): CA 66.700 66.700 65.498 1.202 RESID 170 (V): CB 31.700 31.700 31.178 0.522 RESID 170 (V): H 8.101 8.101 8.408 -0.307 RESID 171 (N): N 118.278 118.278 118.697 -0.419 RESID 171 (N): HA 4.454 4.454 4.523 -0.069 RESID 171 (N): C 180.800 180.800 176.965 3.835 RESID 171 (N): CA 56.000 56.000 56.096 -0.096 RESID 171 (N): CB 37.600 37.600 38.638 -1.038 RESID 171 (N): H 8.253 8.253 8.170 0.083 RESID 172 (Q): N 120.079 120.079 117.742 2.337 RESID 172 (Q): HA 4.152 4.152 4.216 -0.064 RESID 172 (Q): C 181.100 181.100 176.733 4.367 RESID 172 (Q): CA 58.600 58.600 57.886 0.714 RESID 172 (Q): CB 28.800 28.800 28.713 0.087 RESID 172 (Q): H 8.112 8.112 7.822 0.290 RESID 173 (M): N 118.323 118.323 115.317 3.006 RESID 173 (M): HA 4.266 4.266 4.396 -0.130 RESID 173 (M): C 180.300 180.300 176.132 4.168 RESID 173 (M): CA 57.300 57.300 54.803 2.497 RESID 173 (M): CB 31.400 31.400 31.250 0.150 RESID 173 (M): H 8.371 8.371 7.515 0.856 RESID 174 (K): N 117.179 117.179 120.903 -3.724 RESID 174 (K): HA 4.450 4.450 4.449 0.001 RESID 174 (K): C 178.400 178.400 177.011 1.389 RESID 174 (K): CA 55.800 55.800 57.695 -1.895 RESID 174 (K): CB 33.600 33.600 35.367 -1.767 RESID 174 (K): H 7.798 7.798 7.585 0.213 RESID 175 (V): N 135.773 135.773 121.344 14.429 RESID 175 (V): HA 4.674 4.674 4.280 0.394 RESID 175 (V): C 177.700 177.700 174.130 3.570 RESID 175 (V): CA 60.100 60.100 61.553 -1.453 RESID 175 (V): CB 33.200 33.200 30.887 2.313 RESID 175 (V): H 6.894 6.894 8.325 -1.431 RESID 176 (A): N 127.267 127.267 128.954 -1.687 RESID 176 (A): HA 4.653 4.653 4.889 -0.236 RESID 176 (A): CA 50.200 50.200 50.346 -0.146 RESID 176 (A): CB 18.800 18.800 20.879 -2.079 RESID 176 (A): H 7.508 7.508 7.826 -0.318 RESID 177 (P): HA 4.439 4.439 4.899 -0.460 RESID 177 (P): C 179.700 179.700 175.320 4.380 RESID 177 (P): CA 62.900 62.900 62.280 0.620 RESID 177 (P): CB 31.400 31.400 32.943 -1.543 RESID 178 (I): N 128.957 128.957 119.435 9.522 RESID 178 (I): HA 3.571 3.571 3.829 -0.258 RESID 178 (I): CA 59.700 59.700 58.272 1.429 RESID 178 (I): CB 39.300 39.300 37.905 1.395 RESID 178 (I): H 8.659 8.659 7.738 0.921 RESID 179 (P): HA 4.298 4.298 4.370 -0.072 RESID 179 (P): C 180.600 180.600 176.995 3.605 RESID 179 (P): CA 62.900 62.900 62.418 0.482 RESID 179 (P): CB 32.600 32.600 32.428 0.172 RESID 180 (K): N 126.052 126.052 122.796 3.256 RESID 180 (K): HA 3.848 3.848 3.851 -0.003 RESID 180 (K): C 180.300 180.300 178.868 1.432 RESID 180 (K): CA 60.200 60.200 60.682 -0.482 RESID 180 (K): CB 32.400 32.400 32.154 0.246 RESID 180 (K): H 8.871 8.871 8.556 0.315 RESID 181 (Q): N 115.658 115.658 115.976 -0.318 RESID 181 (Q): HA 4.102 4.102 4.048 0.054 RESID 181 (Q): C 179.000 179.000 177.161 1.839 RESID 181 (Q): CA 58.600 58.600 58.296 0.304 RESID 181 (Q): CB 27.400 27.400 28.333 -0.933 RESID 181 (Q): H 9.038 9.038 8.465 0.573 RESID 182 (L): N 117.088 117.088 117.590 -0.502 RESID 182 (L): HA 4.231 4.231 4.286 -0.055 RESID 182 (L): C 180.300 180.300 178.975 1.325 RESID 182 (L): CA 56.600 56.600 55.993 0.606 RESID 182 (L): CB 40.900 40.900 42.570 -1.670 RESID 182 (L): H 7.309 7.309 7.397 -0.088 RESID 183 (L): N 120.917 120.917 121.414 -0.497 RESID 183 (L): HA 3.699 3.699 3.848 -0.149 RESID 183 (L): C 181.300 181.300 179.192 2.108 RESID 183 (L): CA 57.900 57.900 57.898 0.002 RESID 183 (L): CB 42.400 42.400 41.532 0.868 RESID 183 (L): H 7.842 7.842 8.408 -0.566 RESID 184 (Q): N 112.112 112.112 116.057 -3.945 RESID 184 (Q): HA 4.082 4.082 4.167 -0.085 RESID 184 (Q): C 178.800 178.800 177.271 1.529 RESID 184 (Q): CA 57.300 57.300 57.278 0.022 RESID 184 (Q): CB 28.500 28.500 27.902 0.598 RESID 184 (Q): H 7.505 7.505 7.908 -0.403 RESID 185 (R): N 116.659 116.659 118.845 -2.186 RESID 185 (R): HA 4.187 4.187 4.291 -0.104 RESID 185 (R): C 177.900 177.900 176.194 1.706 RESID 185 (R): CA 56.600 56.600 57.315 -0.715 RESID 185 (R): CB 30.700 30.700 31.343 -0.643 RESID 185 (R): H 7.488 7.488 7.393 0.095 RESID 186 (I): N 121.078 121.078 121.106 -0.028 RESID 186 (I): HA 4.352 4.352 4.325 0.027 RESID 186 (I): CA 59.300 59.300 58.992 0.308 RESID 186 (I): CB 37.800 37.800 37.892 -0.092 RESID 186 (I): H 7.630 7.630 7.389 0.241 RESID 187 (P): HA 4.256 4.256 4.717 -0.461 RESID 187 (P): C 178.500 178.500 177.097 1.403 RESID 187 (P): CA 64.100 64.100 61.928 2.172 RESID 187 (P): CB 32.400 32.400 32.699 -0.299 RESID 188 (N): N 110.335 110.335 115.583 -5.248 RESID 188 (N): HA 4.398 4.398 4.487 -0.089 RESID 188 (N): C 177.500 177.500 173.809 3.691 RESID 188 (N): CA 54.400 54.400 54.721 -0.320 RESID 188 (N): CB 37.700 37.700 38.244 -0.544 RESID 188 (N): H 8.464 8.464 8.833 -0.369 RESID 189 (I): N 117.608 117.608 115.755 1.853 RESID 189 (I): HA 4.416 4.416 4.643 -0.227 RESID 189 (I): CA 58.100 58.100 58.467 -0.367 RESID 189 (I): CB 38.600 38.600 40.637 -2.037 RESID 189 (I): H 7.325 7.325 7.514 -0.189 RESID 190 (P): HA 4.749 4.749 4.951 -0.202 RESID 190 (P): CA 61.700 61.700 61.317 0.383 RESID 190 (P): CB 31.000 31.000 31.265 -0.265 RESID 191 (P): HA 4.391 4.391 4.273 0.118 RESID 191 (P): C 178.600 178.600 176.838 1.762 RESID 191 (P): CA 63.700 63.700 63.703 -0.003 RESID 191 (P): CB 32.000 32.000 31.826 0.174 RESID 192 (N): N 112.827 112.827 114.519 -1.692 RESID 192 (N): HA 4.456 4.456 4.506 -0.050 RESID 192 (N): C 176.500 176.500 174.496 2.004 RESID 192 (N): CA 53.700 53.700 54.730 -1.030 RESID 192 (N): CB 37.300 37.300 37.064 0.236 RESID 192 (N): H 8.256 8.256 8.499 -0.243 RESID 193 (I): N 119.133 119.133 112.851 6.282 RESID 193 (I): HA 4.144 4.144 4.445 -0.301 RESID 193 (I): C 177.200 177.200 174.330 2.870 RESID 193 (I): CA 59.100 59.100 59.769 -0.669 RESID 193 (I): CB 37.000 37.000 40.320 -3.320 RESID 193 (I): H 7.166 7.166 7.325 -0.159 RESID 194 (N): N 121.068 121.068 119.036 2.032 RESID 194 (N): HA 4.667 4.667 4.884 -0.217 RESID 194 (N): C 175.600 175.600 173.303 2.297 RESID 194 (N): CA 53.400 53.400 52.430 0.970 RESID 194 (N): CB 40.400 40.400 39.533 0.867 RESID 194 (N): H 8.764 8.764 8.397 0.367 RESID 195 (T): N 106.795 106.795 112.611 -5.816 RESID 195 (T): HA 4.924 4.924 4.701 0.223 RESID 195 (T): C 178.000 178.000 174.166 3.834 RESID 195 (T): CA 58.800 58.800 61.570 -2.770 RESID 195 (T): CB 73.500 73.500 70.974 2.526 RESID 195 (T): H 7.527 7.527 7.562 -0.035 RESID 196 (W): N 123.744 123.744 127.632 -3.888 RESID 196 (W): HA 4.533 4.533 4.255 0.278 RESID 196 (W): C 182.300 182.300 177.708 4.592 RESID 196 (W): CA 60.100 60.100 61.685 -1.585 RESID 196 (W): CB 29.400 29.400 29.717 -0.317 RESID 196 (W): H 10.363 10.363 9.007 1.356 RESID 197 (Q): N 120.207 120.207 117.712 2.495 RESID 197 (Q): HA 4.268 4.268 4.005 0.263 RESID 197 (Q): C 180.900 180.900 178.424 2.476 RESID 197 (Q): CA 59.500 59.500 59.298 0.202 RESID 197 (Q): CB 28.500 28.500 28.399 0.101 RESID 197 (Q): H 8.550 8.550 8.756 -0.206 RESID 198 (Q): N 118.163 118.163 117.766 0.397 RESID 198 (Q): HA 4.191 4.191 4.264 -0.073 RESID 198 (Q): C 181.500 181.500 178.653 2.847 RESID 198 (Q): CA 58.500 58.500 57.471 1.029 RESID 198 (Q): CB 30.400 30.400 28.907 1.493 RESID 198 (Q): H 7.594 7.594 7.747 -0.152 RESID 199 (V): N 121.112 121.112 120.472 0.640 RESID 199 (V): HA 3.479 3.479 3.611 -0.132 RESID 199 (V): C 180.000 180.000 177.913 2.087 RESID 199 (V): CA 67.500 67.500 66.368 1.132 RESID 199 (V): CB 32.000 32.000 31.542 0.458 RESID 199 (V): H 8.116 8.116 8.308 -0.192 RESID 200 (T): N 113.870 113.870 111.929 1.941 RESID 200 (T): HA 3.904 3.904 4.180 -0.276 RESID 200 (T): C 178.900 178.900 176.099 2.801 RESID 200 (T): CA 67.000 67.000 65.593 1.407 RESID 200 (T): CB 68.500 68.500 68.753 -0.253 RESID 200 (T): H 8.726 8.726 8.136 0.590 RESID 201 (A): N 124.369 124.369 123.410 0.959 RESID 201 (A): HA 4.280 4.280 4.260 0.020 RESID 201 (A): C 182.700 182.700 178.841 3.859 RESID 201 (A): CA 55.500 55.500 54.396 1.104 RESID 201 (A): CB 17.900 17.900 18.437 -0.537 RESID 201 (A): H 7.539 7.539 7.665 -0.126 RESID 202 (L): N 117.896 117.896 117.435 0.461 RESID 202 (L): HA 4.068 4.068 4.096 -0.028 RESID 202 (L): C 182.200 182.200 179.246 2.954 RESID 202 (L): CA 58.100 58.100 57.022 1.078 RESID 202 (L): CB 41.800 41.800 41.613 0.187 RESID 202 (L): H 7.716 7.716 7.514 0.202 RESID 203 (A): N 121.746 121.746 121.655 0.091 RESID 203 (A): HA 4.184 4.184 4.140 0.044 RESID 203 (A): C 184.300 184.300 179.567 4.733 RESID 203 (A): CA 55.400 55.400 54.477 0.923 RESID 203 (A): CB 18.100 18.100 18.357 -0.257 RESID 203 (A): H 8.117 8.117 7.596 0.521 RESID 204 (Q): N 120.247 120.247 117.671 2.576 RESID 204 (Q): HA 4.088 4.088 4.101 -0.013 RESID 204 (Q): C 180.100 180.100 177.406 2.694 RESID 204 (Q): CA 58.900 58.900 57.781 1.119 RESID 204 (Q): CB 28.500 28.500 28.535 -0.035 RESID 204 (Q): H 8.515 8.515 7.677 0.838 RESID 205 (Q): N 116.167 116.167 117.849 -1.682 RESID 205 (Q): HA 4.290 4.290 4.340 -0.050 RESID 205 (Q): C 176.700 176.700 175.032 1.668 RESID 205 (Q): CA 55.900 55.900 54.894 1.006 RESID 205 (Q): CB 30.000 30.000 28.093 1.907 RESID 205 (Q): H 7.534 7.534 7.397 0.137 RESID 206 (K): N 113.354 113.354 116.057 -2.703 RESID 206 (K): HA 4.118 4.118 3.942 0.176 RESID 206 (K): C 178.700 178.700 175.871 2.829 RESID 206 (K): CA 57.500 57.500 57.539 -0.039 RESID 206 (K): CB 28.300 28.300 29.603 -1.303 RESID 206 (K): H 7.957 7.957 7.875 0.082 RESID 207 (L): N 116.944 116.944 117.676 -0.732 RESID 207 (L): HA 4.423 4.423 4.409 0.014 RESID 207 (L): C 180.000 180.000 175.921 4.079 RESID 207 (L): CA 55.300 55.300 54.160 1.140 RESID 207 (L): CB 42.500 42.500 42.933 -0.433 RESID 207 (L): H 8.016 8.016 7.803 0.213 RESID 208 (L): N 117.793 117.793 121.476 -3.683 RESID 208 (L): HA 4.922 4.922 4.619 0.303 RESID 208 (L): C 179.000 179.000 176.291 2.709 RESID 208 (L): CA 53.400 53.400 53.798 -0.398 RESID 208 (L): CB 44.500 44.500 43.899 0.601 RESID 208 (L): H 7.109 7.109 7.961 -0.852 RESID 209 (T): N 115.695 115.695 120.944 -5.249 RESID 209 (T): HA 4.623 4.623 4.727 -0.104 RESID 209 (T): CA 60.700 60.700 59.712 0.988 RESID 209 (T): CB 69.000 69.000 68.359 0.641 RESID 209 (T): H 9.460 9.460 8.153 1.307 RESID 210 (P): HA 4.275 4.275 4.088 0.187 RESID 210 (P): C 181.700 181.700 178.594 3.106 RESID 210 (P): CA 66.000 66.000 66.021 -0.021 RESID 210 (P): CB 31.600 31.600 31.868 -0.268 RESID 211 (Q): N 116.837 116.837 115.120 1.717 RESID 211 (Q): HA 4.119 4.119 4.060 0.059 RESID 211 (Q): C 181.500 181.500 178.045 3.455 RESID 211 (Q): CA 59.800 59.800 58.810 0.990 RESID 211 (Q): CB 28.100 28.100 27.930 0.170 RESID 211 (Q): H 8.229 8.229 8.836 -0.607 RESID 212 (D): N 123.621 123.621 119.831 3.790 RESID 212 (D): HA 4.353 4.353 4.581 -0.228 RESID 212 (D): C 181.100 181.100 178.054 3.046 RESID 212 (D): CA 57.900 57.900 56.088 1.812 RESID 212 (D): CB 41.700 41.700 41.145 0.555 RESID 212 (D): H 7.957 7.957 7.970 -0.013 RESID 213 (M): N 117.263 117.263 120.101 -2.838 RESID 213 (M): HA 4.380 4.380 4.059 0.321 RESID 213 (M): C 181.000 181.000 178.527 2.473 RESID 213 (M): CA 57.100 57.100 59.864 -2.764 RESID 213 (M): CB 31.200 31.200 32.678 -1.478 RESID 213 (M): H 8.314 8.314 8.207 0.107 RESID 214 (E): N 120.570 120.570 117.517 3.053 RESID 214 (E): HA 4.085 4.085 4.109 -0.024 RESID 214 (E): C 181.700 181.700 178.794 2.906 RESID 214 (E): CA 59.500 59.500 58.734 0.766 RESID 214 (E): CB 29.300 29.300 28.647 0.653 RESID 214 (E): H 8.039 8.039 7.900 0.139 RESID 215 (A): N 121.915 121.915 121.756 0.159 RESID 215 (A): HA 4.361 4.361 4.184 0.177 RESID 215 (A): C 182.800 182.800 179.604 3.196 RESID 215 (A): CA 55.100 55.100 54.838 0.262 RESID 215 (A): CB 18.500 18.500 18.170 0.330 RESID 215 (A): H 7.571 7.571 7.420 0.151 RESID 216 (A): N 120.749 120.749 120.688 0.061 RESID 216 (A): HA 4.137 4.137 4.044 0.093 RESID 216 (A): C 180.800 180.800 178.825 1.975 RESID 216 (A): CA 55.700 55.700 54.722 0.978 RESID 216 (A): CB 18.100 18.100 18.380 -0.280 RESID 216 (A): H 8.728 8.728 8.162 0.566 RESID 217 (K): N 117.415 117.415 118.400 -0.985 RESID 217 (K): HA 3.700 3.700 4.016 -0.316 RESID 217 (K): C 181.300 181.300 178.875 2.425 RESID 217 (K): CA 60.200 60.200 59.653 0.547 RESID 217 (K): CB 32.600 32.600 32.374 0.226 RESID 217 (K): H 8.292 8.292 7.845 0.447 RESID 218 (Q): N 118.499 118.499 118.074 0.425 RESID 218 (Q): HA 4.171 4.171 4.147 0.024 RESID 218 (Q): C 181.500 181.500 178.414 3.086 RESID 218 (Q): CA 59.200 59.200 58.727 0.473 RESID 218 (Q): CB 29.400 29.400 28.739 0.661 RESID 218 (Q): H 7.401 7.401 7.529 -0.128 RESID 219 (V): N 119.685 119.685 120.811 -1.126 RESID 219 (V): HA 3.746 3.746 3.624 0.122 RESID 219 (V): C 179.400 179.400 177.876 1.524 RESID 219 (V): CA 66.800 66.800 66.778 0.022 RESID 219 (V): CB 31.900 31.900 31.656 0.244 RESID 219 (V): H 8.036 8.036 7.533 0.503 RESID 220 (Y): N 123.794 123.794 120.218 3.576 RESID 220 (Y): HA 3.725 3.725 4.398 -0.673 RESID 220 (Y): C 179.300 179.300 177.734 1.566 RESID 220 (Y): CA 62.200 62.200 62.181 0.019 RESID 220 (Y): CB 38.000 38.000 38.566 -0.566 RESID 220 (Y): H 8.802 8.802 8.019 0.783 RESID 221 (K): N 117.772 117.772 119.125 -1.353 RESID 221 (K): HA 3.864 3.864 4.130 -0.266 RESID 221 (K): C 181.700 181.700 179.004 2.696 RESID 221 (K): CA 59.800 59.800 58.686 1.114 RESID 221 (K): CB 32.200 32.200 31.821 0.379 RESID 221 (K): H 7.452 7.452 7.693 -0.241 RESID 222 (I): N 119.985 119.985 119.769 0.216 RESID 222 (I): HA 3.757 3.757 3.748 0.009 RESID 222 (I): C 180.700 180.700 177.201 3.499 RESID 222 (I): CA 65.000 65.000 64.892 0.108 RESID 222 (I): CB 38.200 38.200 37.885 0.316 RESID 222 (I): H 7.673 7.673 7.964 -0.291 RESID 223 (H): N 121.506 121.506 120.191 1.315 RESID 223 (H): HA 4.343 4.343 4.074 0.269 RESID 223 (H): C 179.400 179.400 177.330 2.070 RESID 223 (H): CA 57.500 57.500 59.880 -2.380 RESID 223 (H): CB 32.800 32.800 30.409 2.391 RESID 223 (H): H 8.943 8.943 8.442 0.501 RESID 224 (Q): N 117.421 117.421 117.491 -0.070 RESID 224 (Q): HA 3.720 3.720 3.861 -0.141 RESID 224 (Q): C 180.200 180.200 178.396 1.804 RESID 224 (Q): CA 59.800 59.800 58.775 1.025 RESID 224 (Q): CB 29.500 29.500 28.143 1.357 RESID 224 (Q): H 8.526 8.526 7.792 0.734 RESID 225 (Q): N 117.385 117.385 119.658 -2.273 RESID 225 (Q): HA 4.017 4.017 4.141 -0.124 RESID 225 (Q): C 181.100 181.100 178.777 2.323 RESID 225 (Q): CA 59.200 59.200 58.623 0.577 RESID 225 (Q): CB 28.400 28.400 28.413 -0.013 RESID 225 (Q): H 7.673 7.673 7.506 0.167 RESID 226 (L): N 120.608 120.608 120.593 0.015 RESID 226 (L): HA 4.126 4.126 4.080 0.046 RESID 226 (L): C 182.700 182.700 179.040 3.660 RESID 226 (L): CA 58.200 58.200 57.857 0.343 RESID 226 (L): CB 42.000 42.000 41.801 0.199 RESID 226 (L): H 8.227 8.227 7.758 0.469 RESID 227 (L): N 120.607 120.607 119.545 1.062 RESID 227 (L): HA 4.108 4.108 3.919 0.189 RESID 227 (L): C 181.900 181.900 179.362 2.538 RESID 227 (L): CA 57.700 57.700 57.888 -0.188 RESID 227 (L): CB 41.900 41.900 41.519 0.381 RESID 227 (L): H 8.273 8.273 8.191 0.082 RESID 228 (F): N 119.975 119.975 119.206 0.769 RESID 228 (F): HA 4.315 4.315 4.040 0.275 RESID 228 (F): C 180.100 180.100 177.342 2.758 RESID 228 (F): CA 60.200 60.200 61.574 -1.374 RESID 228 (F): CB 39.000 39.000 39.158 -0.158 RESID 228 (F): H 8.469 8.469 7.940 0.529 RESID 229 (K): N 119.148 119.148 118.613 0.535 RESID 229 (K): HA 4.012 4.012 3.882 0.130 RESID 229 (K): C 180.400 180.400 178.564 1.836 RESID 229 (K): CA 58.800 58.800 59.386 -0.586 RESID 229 (K): CB 32.300 32.300 32.423 -0.123 RESID 229 (K): H 8.143 8.143 7.782 0.361 RESID 230 (A): N 121.483 121.483 120.599 0.884 RESID 230 (A): HA 4.224 4.224 4.423 -0.199 RESID 230 (A): C 181.600 181.600 178.497 3.103 RESID 230 (A): CA 54.200 54.200 54.133 0.067 RESID 230 (A): CB 18.500 18.500 18.654 -0.153 RESID 230 (A): H 7.886 7.886 7.963 -0.077 RESID 231 (R): N 118.073 118.073 116.605 1.468 RESID 231 (R): HA 4.189 4.189 4.055 0.134 RESID 231 (R): C 179.900 179.900 177.436 2.464 RESID 231 (R): CA 57.600 57.600 57.645 -0.045 RESID 231 (R): CB 30.100 30.100 30.195 -0.095 RESID 231 (R): H 7.849 7.849 7.472 0.377 RESID 232 (L): N 120.575 120.575 118.441 2.134 RESID 232 (L): HA 4.181 4.181 4.186 -0.005 RESID 232 (L): C 180.600 180.600 177.512 3.088 RESID 232 (L): CA 56.400 56.400 55.827 0.573 RESID 232 (L): CB 42.000 42.000 42.847 -0.847 RESID 232 (L): H 7.847 7.847 7.268 0.579 RESID 233 (Q): N 118.890 118.890 115.007 3.883 RESID 233 (Q): HA 4.220 4.220 4.525 -0.305 RESID 233 (Q): C 179.100 179.100 174.743 4.357 RESID 233 (Q): CA 56.900 56.900 55.157 1.744 RESID 233 (Q): CB 29.000 29.000 32.492 -3.492 RESID 233 (Q): H 8.008 8.008 7.875 0.133 RESID 234 (Q): N 119.836 119.836 121.678 -1.842 RESID 234 (Q): HA 4.263 4.263 4.489 -0.226 RESID 234 (Q): C 178.700 178.700 176.444 2.256 RESID 234 (Q): CA 56.700 56.700 56.537 0.163 RESID 234 (Q): CB 29.100 29.100 29.798 -0.698 RESID 234 (Q): H 8.078 8.078 9.522 -1.444 RESID 235 (Q): N 120.341 120.341 117.657 2.684 RESID 235 (Q): HA 4.288 4.288 4.593 -0.305 RESID 235 (Q): C 178.400 178.400 174.424 3.976 RESID 235 (Q): CA 56.400 56.400 55.490 0.910 RESID 235 (Q): CB 29.300 29.300 29.751 -0.451 RESID 235 (Q): H 8.226 8.226 8.348 -0.122 RESID 236 (Q): N 120.708 120.708 118.344 2.364 RESID 236 (Q): HA 4.316 4.316 4.586 -0.270 RESID 236 (Q): C 177.800 177.800 174.448 3.352 RESID 236 (Q): CA 55.900 55.900 54.359 1.541 RESID 236 (Q): CB 29.500 29.500 29.756 -0.256 RESID 236 (Q): H 8.253 8.253 7.861 0.392 RESID 237 (A): N 125.698 125.698 124.207 1.491 RESID 237 (A): HA 4.336 4.336 4.482 -0.146 RESID 237 (A): C 179.000 179.000 177.119 1.881 RESID 237 (A): CA 52.800 52.800 51.883 0.917 RESID 237 (A): CB 19.300 19.300 19.396 -0.096 RESID 237 (A): H 8.237 8.237 8.171 0.066 N HA C CA CB H RESID 160 (R): 6.656 -0.223 1.084 0.016 0.100 0.048 RESID 161 (Q): 3.246 0.082 2.338 0.166 0.869 0.445 RESID 162 (L): -2.959 0.060 3.221 -0.274 0.144 0.070 RESID 163 (T): 6.619 -0.171 ----- 1.601 -2.142 0.776 RESID 164 (P): ----- 0.126 2.953 0.335 -0.587 ----- RESID 165 (Q): -0.725 0.048 2.894 0.076 0.069 -0.210 RESID 166 (Q): 1.485 -0.152 2.059 0.038 0.899 -0.097 RESID 167 (Q): -0.941 -0.108 1.483 -0.629 0.427 0.388 RESID 168 (Q): 1.023 -0.048 2.092 1.054 0.118 -0.147 RESID 169 (L): 1.056 -0.086 2.426 0.687 -0.854 0.071 RESID 170 (V): 4.082 -0.214 2.727 1.202 0.522 -0.307 RESID 171 (N): -0.419 -0.069 3.835 -0.096 -1.038 0.083 RESID 172 (Q): 2.337 -0.064 4.367 0.714 0.087 0.290 RESID 173 (M): 3.006 -0.130 4.168 2.497 0.150 0.856 RESID 174 (K): -3.724 0.001 1.389 -1.895 -1.767 0.213 RESID 175 (V): 14.429 0.394 3.570 -1.453 2.313 -1.431 RESID 176 (A): -1.687 -0.236 ----- -0.146 -2.079 -0.318 RESID 177 (P): ----- -0.460 4.380 0.620 -1.543 ----- RESID 178 (I): 9.522 -0.258 ----- 1.429 1.395 0.921 RESID 179 (P): ----- -0.072 3.605 0.482 0.172 ----- RESID 180 (K): 3.256 -0.003 1.432 -0.482 0.246 0.315 RESID 181 (Q): -0.318 0.054 1.839 0.304 -0.933 0.573 RESID 182 (L): -0.502 -0.055 1.325 0.606 -1.670 -0.088 RESID 183 (L): -0.497 -0.149 2.108 0.002 0.868 -0.566 RESID 184 (Q): -3.945 -0.085 1.529 0.022 0.598 -0.403 RESID 185 (R): -2.186 -0.104 1.706 -0.715 -0.643 0.095 RESID 186 (I): -0.028 0.027 ----- 0.308 -0.092 0.241 RESID 187 (P): ----- -0.461 1.403 2.172 -0.299 ----- RESID 188 (N): -5.248 -0.089 3.691 -0.320 -0.544 -0.369 RESID 189 (I): 1.853 -0.227 ----- -0.367 -2.037 -0.189 RESID 190 (P): ----- -0.202 ----- 0.383 -0.265 ----- RESID 191 (P): ----- 0.118 1.762 -0.003 0.174 ----- RESID 192 (N): -1.692 -0.050 2.004 -1.030 0.236 -0.243 RESID 193 (I): 6.282 -0.301 2.870 -0.669 -3.320 -0.159 RESID 194 (N): 2.032 -0.217 2.297 0.970 0.867 0.367 RESID 195 (T): -5.816 0.223 3.834 -2.770 2.526 -0.035 RESID 196 (W): -3.888 0.278 4.592 -1.585 -0.317 1.356 RESID 197 (Q): 2.495 0.263 2.476 0.202 0.101 -0.206 RESID 198 (Q): 0.397 -0.073 2.847 1.029 1.493 -0.152 RESID 199 (V): 0.640 -0.132 2.087 1.132 0.458 -0.192 RESID 200 (T): 1.941 -0.276 2.801 1.407 -0.253 0.590 RESID 201 (A): 0.959 0.020 3.859 1.104 -0.537 -0.126 RESID 202 (L): 0.461 -0.028 2.954 1.078 0.187 0.202 RESID 203 (A): 0.091 0.044 4.733 0.923 -0.257 0.521 RESID 204 (Q): 2.576 -0.013 2.694 1.119 -0.035 0.838 RESID 205 (Q): -1.682 -0.050 1.668 1.006 1.907 0.137 RESID 206 (K): -2.703 0.176 2.829 -0.039 -1.303 0.082 RESID 207 (L): -0.732 0.014 4.079 1.140 -0.433 0.213 RESID 208 (L): -3.683 0.303 2.709 -0.398 0.601 -0.852 RESID 209 (T): -5.249 -0.104 ----- 0.988 0.641 1.307 RESID 210 (P): ----- 0.187 3.106 -0.021 -0.268 ----- RESID 211 (Q): 1.717 0.059 3.455 0.990 0.170 -0.607 RESID 212 (D): 3.790 -0.228 3.046 1.812 0.555 -0.013 RESID 213 (M): -2.838 0.321 2.473 -2.764 -1.478 0.107 RESID 214 (E): 3.053 -0.024 2.906 0.766 0.653 0.139 RESID 215 (A): 0.159 0.177 3.196 0.262 0.330 0.151 RESID 216 (A): 0.061 0.093 1.975 0.978 -0.280 0.566 RESID 217 (K): -0.985 -0.316 2.425 0.547 0.226 0.447 RESID 218 (Q): 0.425 0.024 3.086 0.473 0.661 -0.128 RESID 219 (V): -1.126 0.122 1.524 0.022 0.244 0.503 RESID 220 (Y): 3.576 -0.673 1.566 0.019 -0.566 0.783 RESID 221 (K): -1.353 -0.266 2.696 1.114 0.379 -0.241 RESID 222 (I): 0.216 0.009 3.499 0.108 0.316 -0.291 RESID 223 (H): 1.315 0.269 2.070 -2.380 2.391 0.501 RESID 224 (Q): -0.070 -0.141 1.804 1.025 1.357 0.734 RESID 225 (Q): -2.273 -0.124 2.323 0.577 -0.013 0.167 RESID 226 (L): 0.015 0.046 3.660 0.343 0.199 0.469 RESID 227 (L): 1.062 0.189 2.538 -0.188 0.381 0.082 RESID 228 (F): 0.769 0.275 2.758 -1.374 -0.158 0.529 RESID 229 (K): 0.535 0.130 1.836 -0.586 -0.123 0.361 RESID 230 (A): 0.884 -0.199 3.103 0.067 -0.153 -0.077 RESID 231 (R): 1.468 0.134 2.464 -0.045 -0.095 0.377 RESID 232 (L): 2.134 -0.005 3.088 0.573 -0.847 0.579 RESID 233 (Q): 3.883 -0.305 4.357 1.744 -3.492 0.133 RESID 234 (Q): -1.842 -0.226 2.256 0.163 -0.698 -1.444 RESID 235 (Q): 2.684 -0.305 3.976 0.910 -0.451 -0.122 RESID 236 (Q): 2.364 -0.270 3.352 1.541 -0.256 0.392 RESID 237 (A): 1.491 -0.146 1.881 0.917 -0.096 0.066 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 71 Average Difference: -0.689 +/- 3.287 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 79 Average Difference: 0.046 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 2.845 ppm Count: 72 Average Difference: -2.691 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 79 Average Difference: -0.248 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 79 Average Difference: 0.071 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 71 Average Difference: -0.128 +/- 0.496 ppm