For BMRB entry 25275: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.544 -0.069 RESID 150 (P): C 177.572 177.572 176.378 1.194 RESID 150 (P): CA 63.520 63.520 62.910 0.611 RESID 150 (P): CB 32.192 32.192 31.937 0.255 RESID 151 (G): N 111.146 111.146 108.403 2.743 RESID 151 (G): C 174.366 174.366 173.310 1.056 RESID 151 (G): CA 45.238 45.238 45.358 -0.120 RESID 151 (G): H 8.773 8.773 8.099 0.674 RESID 152 (S): N 115.871 115.871 115.073 0.798 RESID 152 (S): HA 4.518 4.518 4.764 -0.246 RESID 152 (S): C 174.355 174.355 174.479 -0.124 RESID 152 (S): CA 58.311 58.311 57.036 1.275 RESID 152 (S): CB 64.010 64.010 65.750 -1.740 RESID 152 (S): H 8.244 8.244 7.875 0.369 RESID 153 (E): N 122.647 122.647 121.224 1.423 RESID 153 (E): HA 4.309 4.309 4.137 0.172 RESID 153 (E): C 176.497 176.497 176.535 -0.038 RESID 153 (E): CA 57.108 57.108 58.876 -1.768 RESID 153 (E): CB 29.866 29.866 30.324 -0.458 RESID 153 (E): H 8.722 8.722 8.564 0.158 RESID 154 (D): N 120.260 120.260 116.395 3.865 RESID 154 (D): HA 4.595 4.595 4.665 -0.070 RESID 154 (D): C 176.055 176.055 176.841 -0.786 RESID 154 (D): CA 54.642 54.642 55.299 -0.657 RESID 154 (D): CB 41.253 41.253 41.570 -0.317 RESID 154 (D): H 8.261 8.261 8.197 0.064 RESID 155 (D): N 120.395 120.395 119.416 0.979 RESID 155 (D): HA 4.556 4.556 4.638 -0.082 RESID 155 (D): C 176.137 176.137 176.564 -0.427 RESID 155 (D): CA 54.657 54.657 55.383 -0.726 RESID 155 (D): CB 41.368 41.368 41.593 -0.224 RESID 155 (D): H 8.160 8.160 8.461 -0.301 RESID 156 (D): N 120.612 120.612 117.350 3.262 RESID 156 (D): HA 4.606 4.606 4.634 -0.028 RESID 156 (D): C 176.250 176.250 176.610 -0.360 RESID 156 (D): CA 54.579 54.579 55.120 -0.541 RESID 156 (D): CB 41.160 41.160 41.791 -0.631 RESID 156 (D): H 8.282 8.282 8.064 0.218 RESID 157 (I): N 120.493 120.493 118.796 1.697 RESID 157 (I): HA 4.100 4.100 4.276 -0.176 RESID 157 (I): C 175.970 175.970 175.742 0.228 RESID 157 (I): CA 61.583 61.583 59.986 1.597 RESID 157 (I): CB 39.023 39.023 39.225 -0.202 RESID 157 (I): H 7.922 7.922 7.936 -0.014 RESID 158 (D): N 123.940 123.940 122.765 1.175 RESID 158 (D): HA 4.580 4.580 4.645 -0.065 RESID 158 (D): C 176.389 176.389 177.189 -0.800 RESID 158 (D): CA 54.353 54.353 53.742 0.611 RESID 158 (D): CB 41.060 41.060 42.916 -1.856 RESID 158 (D): H 8.370 8.370 8.376 -0.006 RESID 159 (L): N 123.021 123.021 120.885 2.136 RESID 159 (L): HA 4.186 4.186 4.127 0.059 RESID 159 (L): C 177.473 177.473 176.612 0.861 RESID 159 (L): CA 55.464 55.464 57.015 -1.551 RESID 159 (L): CB 42.252 42.252 42.371 -0.119 RESID 159 (L): H 8.096 8.096 8.242 -0.146 RESID 160 (F): N 119.552 119.552 119.971 -0.419 RESID 160 (F): HA 4.608 4.608 4.631 -0.023 RESID 160 (F): C 176.533 176.533 174.441 2.092 RESID 160 (F): CA 58.000 58.000 57.468 0.532 RESID 160 (F): CB 39.456 39.456 39.353 0.103 RESID 160 (F): H 8.203 8.203 8.527 -0.324 RESID 161 (G): N 110.203 110.203 113.662 -3.459 RESID 161 (G): C 174.239 174.239 172.836 1.403 RESID 161 (G): CA 45.527 45.527 44.706 0.821 RESID 161 (G): H 8.252 8.252 7.662 0.590 RESID 162 (S): N 115.612 115.612 116.757 -1.145 RESID 162 (S): HA 4.484 4.484 4.671 -0.187 RESID 162 (S): C 174.400 174.400 174.032 0.368 RESID 162 (S): CA 58.337 58.337 57.013 1.324 RESID 162 (S): CB 64.000 64.000 63.497 0.503 RESID 162 (S): H 8.264 8.264 8.215 0.049 RESID 163 (D): N 122.150 122.150 127.423 -5.273 RESID 163 (D): HA 4.613 4.613 4.539 0.074 RESID 163 (D): C 175.973 175.973 176.518 -0.545 RESID 163 (D): CA 54.519 54.519 55.525 -1.006 RESID 163 (D): CB 41.059 41.059 41.556 -0.497 RESID 163 (D): H 8.506 8.506 8.592 -0.086 RESID 164 (N): N 118.768 118.768 116.385 2.383 RESID 164 (N): HA 4.708 4.708 4.618 0.090 RESID 164 (N): C 175.298 175.298 174.551 0.747 RESID 164 (N): CA 53.462 53.462 53.827 -0.365 RESID 164 (N): CB 39.187 39.187 38.377 0.810 RESID 164 (N): H 8.341 8.341 8.525 -0.184 RESID 165 (E): N 121.525 121.525 119.309 2.216 RESID 165 (E): HA 4.244 4.244 4.416 -0.172 RESID 165 (E): C 176.804 176.804 176.275 0.529 RESID 165 (E): CA 57.136 57.136 55.877 1.259 RESID 165 (E): CB 30.211 30.211 30.818 -0.607 RESID 165 (E): H 8.458 8.458 7.649 0.809 RESID 166 (E): N 121.285 121.285 121.899 -0.614 RESID 166 (E): HA 4.244 4.244 4.119 0.125 RESID 166 (E): C 176.781 176.781 177.254 -0.473 RESID 166 (E): CA 57.164 57.164 57.884 -0.720 RESID 166 (E): CB 30.407 30.407 28.996 1.411 RESID 166 (E): H 8.410 8.410 8.653 -0.243 RESID 167 (E): N 122.026 122.026 120.882 1.144 RESID 167 (E): HA 4.217 4.217 4.056 0.161 RESID 167 (E): C 176.497 176.497 176.030 0.467 RESID 167 (E): CA 57.187 57.187 56.866 0.321 RESID 167 (E): CB 30.503 30.503 29.630 0.873 RESID 167 (E): H 8.351 8.351 8.020 0.331 RESID 168 (D): N 121.951 121.951 116.809 5.142 RESID 168 (D): HA 4.616 4.616 4.371 0.245 RESID 168 (D): C 176.884 176.884 176.392 0.492 RESID 168 (D): CA 54.304 54.304 54.988 -0.684 RESID 168 (D): CB 41.363 41.363 40.771 0.592 RESID 168 (D): H 8.374 8.374 7.878 0.496 RESID 169 (K): N 123.159 123.159 125.152 -1.993 RESID 169 (K): HA 4.139 4.139 4.004 0.135 RESID 169 (K): C 178.304 178.304 178.406 -0.102 RESID 169 (K): CA 58.378 58.378 58.833 -0.455 RESID 169 (K): CB 32.556 32.556 32.420 0.136 RESID 169 (K): H 8.409 8.409 8.852 -0.443 RESID 170 (E): N 120.488 120.488 120.073 0.415 RESID 170 (E): HA 4.139 4.139 4.111 0.028 RESID 170 (E): C 178.106 178.106 178.053 0.053 RESID 170 (E): CA 58.308 58.308 58.926 -0.618 RESID 170 (E): CB 29.525 29.525 29.293 0.232 RESID 170 (E): H 8.351 8.351 8.111 0.240 RESID 171 (A): N 123.572 123.572 122.178 1.394 RESID 171 (A): HA 4.148 4.148 4.117 0.031 RESID 171 (A): C 180.020 180.020 179.724 0.296 RESID 171 (A): CA 54.356 54.356 55.029 -0.673 RESID 171 (A): CB 18.497 18.497 18.218 0.279 RESID 171 (A): H 8.124 8.124 8.882 -0.758 RESID 172 (A): N 121.868 121.868 120.067 1.801 RESID 172 (A): HA 4.113 4.113 3.987 0.126 RESID 172 (A): C 179.771 179.771 179.486 0.285 RESID 172 (A): CA 54.755 54.755 54.909 -0.154 RESID 172 (A): CB 18.408 18.408 18.178 0.230 RESID 172 (A): H 8.261 8.261 8.510 -0.249 RESID 173 (Q): N 118.333 118.333 119.085 -0.752 RESID 173 (Q): HA 4.139 4.139 4.130 0.009 RESID 173 (Q): C 178.195 178.195 178.180 0.015 RESID 173 (Q): CA 58.251 58.251 58.844 -0.593 RESID 173 (Q): CB 28.396 28.396 28.868 -0.472 RESID 173 (Q): H 8.105 8.105 7.644 0.461 RESID 174 (L): N 121.000 121.000 117.299 3.701 RESID 174 (L): HA 4.192 4.192 4.195 -0.003 RESID 174 (L): C 178.972 178.972 179.069 -0.097 RESID 174 (L): CA 57.313 57.313 57.746 -0.433 RESID 174 (L): CB 41.732 41.732 40.983 0.749 RESID 174 (L): H 7.902 7.902 8.114 -0.212 RESID 175 (R): N 120.354 120.354 119.581 0.773 RESID 175 (R): HA 4.046 4.046 4.087 -0.041 RESID 175 (R): C 178.177 178.177 178.616 -0.439 RESID 175 (R): CA 59.182 59.182 58.520 0.662 RESID 175 (R): CB 30.196 30.196 29.201 0.995 RESID 175 (R): H 8.017 8.017 7.650 0.367 RESID 176 (E): N 119.101 119.101 120.221 -1.120 RESID 176 (E): HA 4.052 4.052 4.110 -0.058 RESID 176 (E): C 178.802 178.802 178.722 0.080 RESID 176 (E): CA 59.222 59.222 59.243 -0.021 RESID 176 (E): CB 29.694 29.694 29.658 0.036 RESID 176 (E): H 8.152 8.152 7.704 0.448 RESID 177 (E): N 120.381 120.381 119.433 0.948 RESID 177 (E): HA 4.113 4.113 4.015 0.098 RESID 177 (E): C 178.559 178.559 178.944 -0.385 RESID 177 (E): CA 59.010 59.010 59.487 -0.477 RESID 177 (E): CB 29.498 29.498 29.436 0.062 RESID 177 (E): H 8.151 8.151 8.687 -0.536 RESID 178 (R): N 120.072 120.072 118.702 1.370 RESID 178 (R): HA 4.098 4.098 4.024 0.074 RESID 178 (R): C 178.709 178.709 178.608 0.101 RESID 178 (R): CA 58.744 58.744 58.814 -0.070 RESID 178 (R): CB 30.053 30.053 29.560 0.493 RESID 178 (R): H 8.146 8.146 7.623 0.523 RESID 179 (L): N 120.072 120.072 120.336 -0.264 RESID 179 (L): HA 4.179 4.179 4.241 -0.062 RESID 179 (L): C 179.370 179.370 179.187 0.183 RESID 179 (L): CA 57.361 57.361 57.908 -0.548 RESID 179 (L): CB 41.831 41.831 41.474 0.357 RESID 179 (L): H 8.077 8.077 7.510 0.567 RESID 180 (R): N 120.674 120.674 119.114 1.560 RESID 180 (R): HA 4.155 4.155 3.949 0.206 RESID 180 (R): C 178.207 178.207 178.699 -0.492 RESID 180 (R): CA 58.602 58.602 59.873 -1.271 RESID 180 (R): CB 30.157 30.157 29.994 0.163 RESID 180 (R): H 8.008 8.008 8.446 -0.438 RESID 181 (Q): N 118.966 118.966 118.998 -0.032 RESID 181 (Q): HA 4.139 4.139 4.343 -0.204 RESID 181 (Q): C 177.701 177.701 178.868 -1.167 RESID 181 (Q): CA 57.785 57.785 58.254 -0.469 RESID 181 (Q): CB 28.721 28.721 27.965 0.756 RESID 181 (Q): H 8.136 8.136 7.798 0.338 RESID 182 (Y): N 120.072 120.072 120.993 -0.921 RESID 182 (Y): HA 4.417 4.417 4.165 0.252 RESID 182 (Y): C 176.843 176.843 177.817 -0.974 RESID 182 (Y): CA 59.480 59.480 60.821 -1.341 RESID 182 (Y): CB 38.383 38.383 37.715 0.668 RESID 182 (Y): H 8.099 8.099 8.387 -0.288 RESID 183 (A): N 123.052 123.052 120.242 2.810 RESID 183 (A): HA 4.164 4.164 4.060 0.104 RESID 183 (A): C 179.081 179.081 178.756 0.325 RESID 183 (A): CA 53.922 53.922 54.731 -0.809 RESID 183 (A): CB 18.804 18.804 18.286 0.518 RESID 183 (A): H 8.037 8.037 7.847 0.190 RESID 184 (E): N 118.966 118.966 117.648 1.318 RESID 184 (E): HA 4.156 4.156 4.073 0.083 RESID 184 (E): C 177.572 177.572 178.366 -0.794 RESID 184 (E): CA 57.776 57.776 59.039 -1.263 RESID 184 (E): CB 30.150 30.150 30.118 0.032 RESID 184 (E): H 8.136 8.136 7.590 0.546 RESID 185 (K): N 120.744 120.744 118.199 2.545 RESID 185 (K): HA 4.189 4.189 4.111 0.078 RESID 185 (K): C 177.477 177.477 179.309 -1.832 RESID 185 (K): CA 57.414 57.414 58.681 -1.267 RESID 185 (K): CB 32.608 32.608 32.632 -0.024 RESID 185 (K): H 8.023 8.023 7.639 0.384 RESID 186 (K): N 120.744 120.744 118.966 1.778 RESID 186 (K): HA 4.194 4.194 4.304 -0.110 RESID 186 (K): C 176.657 176.657 175.680 0.977 RESID 186 (K): CA 56.410 56.410 56.295 0.115 RESID 186 (K): CB 32.657 32.657 32.006 0.651 RESID 186 (K): H 8.012 8.012 8.312 -0.300 RESID 187 (A): N 123.690 123.690 120.454 3.236 RESID 187 (A): HA 4.281 4.281 4.413 -0.132 RESID 187 (A): C 177.645 177.645 176.095 1.550 RESID 187 (A): CA 52.582 52.582 52.276 0.306 RESID 187 (A): CB 19.211 19.211 19.625 -0.414 RESID 187 (A): H 7.979 7.979 7.457 0.522 RESID 188 (K): N 120.485 120.485 122.444 -1.959 RESID 188 (K): HA 4.265 4.265 4.343 -0.078 RESID 188 (K): C 176.389 176.389 175.826 0.563 RESID 188 (K): CA 56.275 56.275 56.647 -0.372 RESID 188 (K): CB 33.110 33.110 31.654 1.456 RESID 188 (K): H 8.086 8.086 8.271 -0.185 RESID 189 (K): N 124.374 124.374 126.659 -2.285 RESID 189 (K): HA 4.595 4.595 4.573 0.022 RESID 189 (K): C 174.474 174.474 174.839 -0.365 RESID 189 (K): CA 54.310 54.310 54.165 0.145 RESID 189 (K): CB 32.584 32.584 33.757 -1.173 RESID 189 (K): H 8.282 8.282 7.949 0.333 RESID 190 (P): HA 4.375 4.375 4.517 -0.142 RESID 190 (P): C 176.336 176.336 176.436 -0.100 RESID 190 (P): CA 63.022 63.022 63.594 -0.573 RESID 190 (P): CB 32.209 32.209 32.235 -0.026 RESID 191 (A): N 125.222 125.222 121.346 3.876 RESID 191 (A): HA 4.343 4.343 4.753 -0.410 RESID 191 (A): C 176.606 176.606 176.143 0.463 RESID 191 (A): CA 52.358 52.358 51.721 0.637 RESID 191 (A): CB 19.169 19.169 18.482 0.687 RESID 191 (A): H 8.379 8.379 8.130 0.249 N HA C CA CB H RESID 151 (G): 2.743 ----- 1.056 -0.120 ----- 0.674 RESID 152 (S): 0.798 -0.246 -0.124 1.275 -1.740 0.369 RESID 153 (E): 1.423 0.172 -0.038 -1.768 -0.458 0.158 RESID 154 (D): 3.865 -0.070 -0.786 -0.657 -0.317 0.064 RESID 155 (D): 0.979 -0.082 -0.427 -0.726 -0.224 -0.301 RESID 156 (D): 3.262 -0.028 -0.360 -0.541 -0.631 0.218 RESID 157 (I): 1.697 -0.176 0.228 1.597 -0.202 -0.014 RESID 158 (D): 1.175 -0.065 -0.800 0.611 -1.856 -0.006 RESID 159 (L): 2.136 0.059 0.861 -1.551 -0.119 -0.146 RESID 160 (F): -0.419 -0.023 2.092 0.532 0.103 -0.324 RESID 161 (G): -3.459 ----- 1.403 0.821 ----- 0.590 RESID 162 (S): -1.145 -0.187 0.368 1.324 0.503 0.049 RESID 163 (D): -5.273 0.074 -0.545 -1.006 -0.497 -0.086 RESID 164 (N): 2.383 0.090 0.747 -0.365 0.810 -0.184 RESID 165 (E): 2.216 -0.172 0.529 1.259 -0.607 0.809 RESID 166 (E): -0.614 0.125 -0.473 -0.720 1.411 -0.243 RESID 167 (E): 1.144 0.161 0.467 0.321 0.873 0.331 RESID 168 (D): 5.142 0.245 0.492 -0.684 0.592 0.496 RESID 169 (K): -1.993 0.135 -0.102 -0.455 0.136 -0.443 RESID 170 (E): 0.415 0.028 0.053 -0.618 0.232 0.240 RESID 171 (A): 1.394 0.031 0.296 -0.673 0.279 -0.758 RESID 172 (A): 1.801 0.126 0.285 -0.154 0.230 -0.249 RESID 173 (Q): -0.752 0.009 0.015 -0.593 -0.472 0.461 RESID 174 (L): 3.701 -0.003 -0.097 -0.433 0.749 -0.212 RESID 175 (R): 0.773 -0.041 -0.439 0.662 0.995 0.367 RESID 176 (E): -1.120 -0.058 0.080 -0.021 0.036 0.448 RESID 177 (E): 0.948 0.098 -0.385 -0.477 0.062 -0.536 RESID 178 (R): 1.370 0.074 0.101 -0.070 0.493 0.523 RESID 179 (L): -0.264 -0.062 0.183 -0.548 0.357 0.567 RESID 180 (R): 1.560 0.206 -0.492 -1.271 0.163 -0.438 RESID 181 (Q): -0.032 -0.204 -1.167 -0.469 0.756 0.338 RESID 182 (Y): -0.921 0.252 -0.974 -1.341 0.668 -0.288 RESID 183 (A): 2.810 0.104 0.325 -0.809 0.518 0.190 RESID 184 (E): 1.318 0.083 -0.794 -1.263 0.032 0.546 RESID 185 (K): 2.545 0.078 -1.832 -1.267 -0.024 0.384 RESID 186 (K): 1.778 -0.110 0.977 0.115 0.651 -0.300 RESID 187 (A): 3.236 -0.132 1.550 0.306 -0.414 0.522 RESID 188 (K): -1.959 -0.078 0.563 -0.372 1.456 -0.185 RESID 189 (K): -2.285 0.022 -0.365 0.145 -1.173 0.333 RESID 190 (P): ----- -0.142 -0.100 -0.573 -0.026 ----- RESID 191 (A): 3.876 -0.410 0.463 0.637 0.687 0.249 DATA CS_STAT_INFO N RMS: 2.296 ppm Count: 40 Average Difference: -0.906 +/- 2.137 ppm DATA CS_STAT_INFO HA RMS: 0.134 ppm Count: 44 Average Difference: 0.003 +/- 0.136 ppm DATA CS_STAT_INFO C RMS: 0.763 ppm Count: 42 Average Difference: -0.096 +/- 0.767 ppm DATA CS_STAT_INFO CA RMS: 0.835 ppm Count: 42 Average Difference: 0.222 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.711 ppm Count: 40 Average Difference: -0.107 +/- 0.712 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 40 Average Difference: -0.105 +/- 0.383 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.403 0.072 RESID 150 (P): C 177.572 177.572 176.772 0.800 RESID 150 (P): CA 63.520 63.520 63.836 -0.316 RESID 150 (P): CB 32.192 32.192 32.065 0.127 RESID 151 (G): N 111.146 111.146 106.191 4.955 RESID 151 (G): C 174.366 174.366 173.013 1.353 RESID 151 (G): CA 45.238 45.238 43.415 1.823 RESID 151 (G): H 8.773 8.773 7.749 1.024 RESID 152 (S): N 115.871 115.871 115.858 0.013 RESID 152 (S): HA 4.518 4.518 4.472 0.046 RESID 152 (S): C 174.355 174.355 175.716 -1.361 RESID 152 (S): CA 58.311 58.311 58.182 0.129 RESID 152 (S): CB 64.010 64.010 63.743 0.267 RESID 152 (S): H 8.244 8.244 8.550 -0.306 RESID 153 (E): N 122.647 122.647 126.758 -4.111 RESID 153 (E): HA 4.309 4.309 3.910 0.399 RESID 153 (E): C 176.497 176.497 178.504 -2.007 RESID 153 (E): CA 57.108 57.108 60.754 -3.646 RESID 153 (E): CB 29.866 29.866 29.333 0.533 RESID 153 (E): H 8.722 8.722 9.115 -0.393 RESID 154 (D): N 120.260 120.260 114.823 5.437 RESID 154 (D): HA 4.595 4.595 4.420 0.175 RESID 154 (D): C 176.055 176.055 177.038 -0.983 RESID 154 (D): CA 54.642 54.642 56.313 -1.671 RESID 154 (D): CB 41.253 41.253 40.700 0.553 RESID 154 (D): H 8.261 8.261 8.508 -0.247 RESID 155 (D): N 120.395 120.395 117.283 3.112 RESID 155 (D): HA 4.556 4.556 4.599 -0.043 RESID 155 (D): C 176.137 176.137 177.200 -1.063 RESID 155 (D): CA 54.657 54.657 55.818 -1.161 RESID 155 (D): CB 41.368 41.368 42.083 -0.715 RESID 155 (D): H 8.160 8.160 7.637 0.523 RESID 156 (D): N 120.612 120.612 119.704 0.908 RESID 156 (D): HA 4.606 4.606 4.519 0.087 RESID 156 (D): C 176.250 176.250 177.344 -1.094 RESID 156 (D): CA 54.579 54.579 56.025 -1.446 RESID 156 (D): CB 41.160 41.160 42.040 -0.880 RESID 156 (D): H 8.282 8.282 8.331 -0.049 RESID 157 (I): N 120.493 120.493 120.582 -0.089 RESID 157 (I): HA 4.100 4.100 3.994 0.106 RESID 157 (I): C 175.970 175.970 175.329 0.641 RESID 157 (I): CA 61.583 61.583 62.188 -0.605 RESID 157 (I): CB 39.023 39.023 38.492 0.531 RESID 157 (I): H 7.922 7.922 7.920 0.002 RESID 158 (D): N 123.940 123.940 125.351 -1.411 RESID 158 (D): HA 4.580 4.580 4.647 -0.067 RESID 158 (D): C 176.389 176.389 177.417 -1.028 RESID 158 (D): CA 54.353 54.353 54.320 0.033 RESID 158 (D): CB 41.060 41.060 41.922 -0.862 RESID 158 (D): H 8.370 8.370 8.250 0.120 RESID 159 (L): N 123.021 123.021 123.711 -0.690 RESID 159 (L): HA 4.186 4.186 4.409 -0.223 RESID 159 (L): C 177.473 177.473 177.206 0.267 RESID 159 (L): CA 55.464 55.464 54.940 0.524 RESID 159 (L): CB 42.252 42.252 41.762 0.490 RESID 159 (L): H 8.096 8.096 8.705 -0.609 RESID 160 (F): N 119.552 119.552 122.262 -2.710 RESID 160 (F): HA 4.608 4.608 4.276 0.332 RESID 160 (F): C 176.533 176.533 175.286 1.247 RESID 160 (F): CA 58.000 58.000 60.239 -2.240 RESID 160 (F): CB 39.456 39.456 38.395 1.061 RESID 160 (F): H 8.203 8.203 8.259 -0.056 RESID 161 (G): N 110.203 110.203 115.115 -4.912 RESID 161 (G): C 174.239 174.239 175.512 -1.273 RESID 161 (G): CA 45.527 45.527 45.053 0.474 RESID 161 (G): H 8.252 8.252 7.748 0.504 RESID 162 (S): N 115.612 115.612 119.117 -3.505 RESID 162 (S): HA 4.484 4.484 4.300 0.184 RESID 162 (S): C 174.400 174.400 174.659 -0.259 RESID 162 (S): CA 58.337 58.337 61.612 -3.275 RESID 162 (S): CB 64.000 64.000 63.414 0.586 RESID 162 (S): H 8.264 8.264 8.166 0.098 RESID 163 (D): N 122.150 122.150 120.483 1.667 RESID 163 (D): HA 4.613 4.613 4.509 0.104 RESID 163 (D): C 175.973 175.973 176.914 -0.941 RESID 163 (D): CA 54.519 54.519 55.603 -1.084 RESID 163 (D): CB 41.059 41.059 41.215 -0.156 RESID 163 (D): H 8.506 8.506 7.729 0.777 RESID 164 (N): N 118.768 118.768 117.296 1.472 RESID 164 (N): HA 4.708 4.708 4.554 0.154 RESID 164 (N): C 175.298 175.298 176.035 -0.737 RESID 164 (N): CA 53.462 53.462 54.984 -1.522 RESID 164 (N): CB 39.187 39.187 38.729 0.458 RESID 164 (N): H 8.341 8.341 7.488 0.853 RESID 165 (E): N 121.525 121.525 120.290 1.235 RESID 165 (E): HA 4.244 4.244 4.376 -0.132 RESID 165 (E): C 176.804 176.804 177.443 -0.639 RESID 165 (E): CA 57.136 57.136 55.842 1.294 RESID 165 (E): CB 30.211 30.211 29.250 0.961 RESID 165 (E): H 8.458 8.458 8.313 0.145 RESID 166 (E): N 121.285 121.285 127.203 -5.918 RESID 166 (E): HA 4.244 4.244 4.008 0.236 RESID 166 (E): C 176.781 176.781 177.484 -0.703 RESID 166 (E): CA 57.164 57.164 59.078 -1.914 RESID 166 (E): CB 30.407 30.407 29.434 0.973 RESID 166 (E): H 8.410 8.410 8.945 -0.535 RESID 167 (E): N 122.026 122.026 118.499 3.527 RESID 167 (E): HA 4.217 4.217 4.190 0.027 RESID 167 (E): C 176.497 176.497 177.121 -0.624 RESID 167 (E): CA 57.187 57.187 57.783 -0.596 RESID 167 (E): CB 30.503 30.503 29.543 0.960 RESID 167 (E): H 8.351 8.351 8.402 -0.051 RESID 168 (D): N 121.951 121.951 119.029 2.922 RESID 168 (D): HA 4.616 4.616 4.750 -0.134 RESID 168 (D): C 176.884 176.884 177.111 -0.227 RESID 168 (D): CA 54.304 54.304 54.629 -0.325 RESID 168 (D): CB 41.363 41.363 41.665 -0.302 RESID 168 (D): H 8.374 8.374 7.787 0.587 RESID 169 (K): N 123.159 123.159 120.936 2.223 RESID 169 (K): HA 4.139 4.139 4.117 0.022 RESID 169 (K): C 178.304 178.304 177.696 0.608 RESID 169 (K): CA 58.378 58.378 59.448 -1.070 RESID 169 (K): CB 32.556 32.556 32.462 0.094 RESID 169 (K): H 8.409 8.409 7.619 0.790 RESID 170 (E): N 120.488 120.488 117.877 2.611 RESID 170 (E): HA 4.139 4.139 4.106 0.033 RESID 170 (E): C 178.106 178.106 178.318 -0.212 RESID 170 (E): CA 58.308 58.308 58.868 -0.560 RESID 170 (E): CB 29.525 29.525 28.894 0.631 RESID 170 (E): H 8.351 8.351 8.506 -0.155 RESID 171 (A): N 123.572 123.572 122.250 1.322 RESID 171 (A): HA 4.148 4.148 4.197 -0.049 RESID 171 (A): C 180.020 180.020 179.408 0.612 RESID 171 (A): CA 54.356 54.356 54.607 -0.251 RESID 171 (A): CB 18.497 18.497 18.138 0.359 RESID 171 (A): H 8.124 8.124 8.032 0.092 RESID 172 (A): N 121.868 121.868 121.499 0.369 RESID 172 (A): HA 4.113 4.113 3.846 0.267 RESID 172 (A): C 179.771 179.771 179.811 -0.040 RESID 172 (A): CA 54.755 54.755 55.274 -0.519 RESID 172 (A): CB 18.408 18.408 18.158 0.250 RESID 172 (A): H 8.261 8.261 7.899 0.362 RESID 173 (Q): N 118.333 118.333 118.101 0.232 RESID 173 (Q): HA 4.139 4.139 4.066 0.073 RESID 173 (Q): C 178.195 178.195 178.625 -0.430 RESID 173 (Q): CA 58.251 58.251 58.561 -0.310 RESID 173 (Q): CB 28.396 28.396 28.334 0.062 RESID 173 (Q): H 8.105 8.105 8.299 -0.194 RESID 174 (L): N 121.000 121.000 117.501 3.499 RESID 174 (L): HA 4.192 4.192 4.110 0.082 RESID 174 (L): C 178.972 178.972 178.904 0.068 RESID 174 (L): CA 57.313 57.313 57.962 -0.649 RESID 174 (L): CB 41.732 41.732 40.971 0.760 RESID 174 (L): H 7.902 7.902 7.909 -0.007 RESID 175 (R): N 120.354 120.354 119.443 0.911 RESID 175 (R): HA 4.046 4.046 3.929 0.117 RESID 175 (R): C 178.177 178.177 178.832 -0.655 RESID 175 (R): CA 59.182 59.182 58.686 0.496 RESID 175 (R): CB 30.196 30.196 29.073 1.123 RESID 175 (R): H 8.017 8.017 8.530 -0.513 RESID 176 (E): N 119.101 119.101 119.871 -0.770 RESID 176 (E): HA 4.052 4.052 4.078 -0.026 RESID 176 (E): C 178.802 178.802 179.024 -0.222 RESID 176 (E): CA 59.222 59.222 59.263 -0.041 RESID 176 (E): CB 29.694 29.694 29.079 0.615 RESID 176 (E): H 8.152 8.152 8.189 -0.037 RESID 177 (E): N 120.381 120.381 118.552 1.829 RESID 177 (E): HA 4.113 4.113 3.984 0.129 RESID 177 (E): C 178.559 178.559 179.321 -0.762 RESID 177 (E): CA 59.010 59.010 59.530 -0.520 RESID 177 (E): CB 29.498 29.498 29.313 0.185 RESID 177 (E): H 8.151 8.151 8.483 -0.332 RESID 178 (R): N 120.072 120.072 118.385 1.687 RESID 178 (R): HA 4.098 4.098 4.159 -0.061 RESID 178 (R): C 178.709 178.709 178.960 -0.251 RESID 178 (R): CA 58.744 58.744 58.720 0.024 RESID 178 (R): CB 30.053 30.053 29.946 0.107 RESID 178 (R): H 8.146 8.146 8.202 -0.056 RESID 179 (L): N 120.072 120.072 121.436 -1.364 RESID 179 (L): HA 4.179 4.179 4.173 0.006 RESID 179 (L): C 179.370 179.370 178.347 1.023 RESID 179 (L): CA 57.361 57.361 57.236 0.125 RESID 179 (L): CB 41.831 41.831 41.994 -0.163 RESID 179 (L): H 8.077 8.077 8.334 -0.257 RESID 180 (R): N 120.674 120.674 120.124 0.550 RESID 180 (R): HA 4.155 4.155 3.915 0.240 RESID 180 (R): C 178.207 178.207 178.385 -0.178 RESID 180 (R): CA 58.602 58.602 60.132 -1.530 RESID 180 (R): CB 30.157 30.157 30.401 -0.244 RESID 180 (R): H 8.008 8.008 8.773 -0.765 RESID 181 (Q): N 118.966 118.966 117.988 0.978 RESID 181 (Q): HA 4.139 4.139 4.035 0.104 RESID 181 (Q): C 177.701 177.701 178.388 -0.687 RESID 181 (Q): CA 57.785 57.785 58.711 -0.926 RESID 181 (Q): CB 28.721 28.721 28.119 0.602 RESID 181 (Q): H 8.136 8.136 8.080 0.056 RESID 182 (Y): N 120.072 120.072 122.544 -2.472 RESID 182 (Y): HA 4.417 4.417 4.070 0.347 RESID 182 (Y): C 176.843 176.843 176.846 -0.003 RESID 182 (Y): CA 59.480 59.480 61.210 -1.730 RESID 182 (Y): CB 38.383 38.383 38.363 0.020 RESID 182 (Y): H 8.099 8.099 7.761 0.338 RESID 183 (A): N 123.052 123.052 120.701 2.351 RESID 183 (A): HA 4.164 4.164 3.940 0.224 RESID 183 (A): C 179.081 179.081 180.215 -1.134 RESID 183 (A): CA 53.922 53.922 55.101 -1.179 RESID 183 (A): CB 18.804 18.804 18.045 0.759 RESID 183 (A): H 8.037 8.037 8.429 -0.392 RESID 184 (E): N 118.966 118.966 118.106 0.860 RESID 184 (E): HA 4.156 4.156 4.019 0.137 RESID 184 (E): C 177.572 177.572 178.529 -0.957 RESID 184 (E): CA 57.776 57.776 58.843 -1.067 RESID 184 (E): CB 30.150 30.150 29.268 0.882 RESID 184 (E): H 8.136 8.136 8.323 -0.187 RESID 185 (K): N 120.744 120.744 117.883 2.861 RESID 185 (K): HA 4.189 4.189 4.162 0.027 RESID 185 (K): C 177.477 177.477 178.424 -0.947 RESID 185 (K): CA 57.414 57.414 58.450 -1.036 RESID 185 (K): CB 32.608 32.608 32.820 -0.212 RESID 185 (K): H 8.023 8.023 7.733 0.290 RESID 186 (K): N 120.744 120.744 116.534 4.210 RESID 186 (K): HA 4.194 4.194 4.240 -0.046 RESID 186 (K): C 176.657 176.657 176.313 0.344 RESID 186 (K): CA 56.410 56.410 56.080 0.330 RESID 186 (K): CB 32.657 32.657 34.017 -1.360 RESID 186 (K): H 8.012 8.012 7.679 0.333 RESID 187 (A): N 123.690 123.690 122.925 0.765 RESID 187 (A): HA 4.281 4.281 4.411 -0.130 RESID 187 (A): C 177.645 177.645 176.174 1.471 RESID 187 (A): CA 52.582 52.582 51.671 0.911 RESID 187 (A): CB 19.211 19.211 20.098 -0.887 RESID 187 (A): H 7.979 7.979 7.459 0.520 RESID 188 (K): N 120.485 120.485 121.664 -1.179 RESID 188 (K): HA 4.265 4.265 4.306 -0.041 RESID 188 (K): C 176.389 176.389 175.971 0.418 RESID 188 (K): CA 56.275 56.275 56.175 0.100 RESID 188 (K): CB 33.110 33.110 32.904 0.206 RESID 188 (K): H 8.086 8.086 8.422 -0.336 RESID 189 (K): N 124.374 124.374 126.185 -1.811 RESID 189 (K): HA 4.595 4.595 4.114 0.481 RESID 189 (K): C 174.474 174.474 174.884 -0.410 RESID 189 (K): CA 54.310 54.310 56.405 -2.095 RESID 189 (K): CB 32.584 32.584 31.393 1.191 RESID 189 (K): H 8.282 8.282 8.836 -0.554 RESID 190 (P): HA 4.375 4.375 4.398 -0.023 RESID 190 (P): C 176.336 176.336 176.301 0.035 RESID 190 (P): CA 63.022 63.022 63.394 -0.372 RESID 190 (P): CB 32.209 32.209 32.278 -0.069 RESID 191 (A): N 125.222 125.222 123.517 1.705 RESID 191 (A): HA 4.343 4.343 4.644 -0.301 RESID 191 (A): C 176.606 176.606 176.176 0.430 RESID 191 (A): CA 52.358 52.358 51.498 0.860 RESID 191 (A): CB 19.169 19.169 17.918 1.251 RESID 191 (A): H 8.379 8.379 8.211 0.168 N HA C CA CB H RESID 151 (G): 4.955 ----- 1.353 1.823 ----- 1.024 RESID 152 (S): 0.013 0.046 -1.361 0.129 0.267 -0.306 RESID 153 (E): -4.111 0.399 -2.007 -3.646 0.533 -0.393 RESID 154 (D): 5.437 0.175 -0.983 -1.671 0.553 -0.247 RESID 155 (D): 3.112 -0.043 -1.063 -1.161 -0.715 0.523 RESID 156 (D): 0.908 0.087 -1.094 -1.446 -0.880 -0.049 RESID 157 (I): -0.089 0.106 0.641 -0.605 0.531 0.002 RESID 158 (D): -1.411 -0.067 -1.028 0.033 -0.862 0.120 RESID 159 (L): -0.690 -0.223 0.267 0.524 0.490 -0.609 RESID 160 (F): -2.710 0.332 1.247 -2.240 1.061 -0.056 RESID 161 (G): -4.912 ----- -1.273 0.474 ----- 0.504 RESID 162 (S): -3.505 0.184 -0.259 -3.275 0.586 0.098 RESID 163 (D): 1.667 0.104 -0.941 -1.084 -0.156 0.777 RESID 164 (N): 1.472 0.154 -0.737 -1.522 0.458 0.853 RESID 165 (E): 1.235 -0.132 -0.639 1.294 0.961 0.145 RESID 166 (E): -5.918 0.236 -0.703 -1.914 0.973 -0.535 RESID 167 (E): 3.527 0.027 -0.624 -0.596 0.960 -0.051 RESID 168 (D): 2.922 -0.134 -0.227 -0.325 -0.302 0.587 RESID 169 (K): 2.223 0.022 0.608 -1.070 0.094 0.790 RESID 170 (E): 2.611 0.033 -0.212 -0.560 0.631 -0.155 RESID 171 (A): 1.322 -0.049 0.612 -0.251 0.359 0.092 RESID 172 (A): 0.369 0.267 -0.040 -0.519 0.250 0.362 RESID 173 (Q): 0.232 0.073 -0.430 -0.310 0.062 -0.194 RESID 174 (L): 3.499 0.082 0.068 -0.649 0.760 -0.007 RESID 175 (R): 0.911 0.117 -0.655 0.496 1.123 -0.513 RESID 176 (E): -0.770 -0.026 -0.222 -0.041 0.615 -0.037 RESID 177 (E): 1.829 0.129 -0.762 -0.520 0.185 -0.332 RESID 178 (R): 1.687 -0.061 -0.251 0.024 0.107 -0.056 RESID 179 (L): -1.364 0.006 1.023 0.125 -0.163 -0.257 RESID 180 (R): 0.550 0.240 -0.178 -1.530 -0.244 -0.765 RESID 181 (Q): 0.978 0.104 -0.687 -0.926 0.602 0.056 RESID 182 (Y): -2.472 0.347 -0.003 -1.730 0.020 0.338 RESID 183 (A): 2.351 0.224 -1.134 -1.179 0.759 -0.392 RESID 184 (E): 0.860 0.137 -0.957 -1.067 0.882 -0.187 RESID 185 (K): 2.861 0.027 -0.947 -1.036 -0.212 0.290 RESID 186 (K): 4.210 -0.046 0.344 0.330 -1.360 0.333 RESID 187 (A): 0.765 -0.130 1.471 0.911 -0.887 0.520 RESID 188 (K): -1.179 -0.041 0.418 0.100 0.206 -0.336 RESID 189 (K): -1.811 0.481 -0.410 -2.095 1.191 -0.554 RESID 190 (P): ----- -0.023 0.035 -0.372 -0.069 ----- RESID 191 (A): 1.705 -0.301 0.430 0.860 1.251 0.168 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 40 Average Difference: -0.582 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 44 Average Difference: -0.078 +/- 0.170 ppm DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 42 Average Difference: 0.250 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 42 Average Difference: 0.632 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 0.675 ppm Count: 40 Average Difference: -0.269 +/- 0.627 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 40 Average Difference: -0.039 +/- 0.432 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.640 -0.165 RESID 150 (P): C 177.572 177.572 177.650 -0.078 RESID 150 (P): CA 63.520 63.520 62.090 1.430 RESID 150 (P): CB 32.192 32.192 32.266 -0.074 RESID 151 (G): N 111.146 111.146 105.610 5.536 RESID 151 (G): C 174.366 174.366 174.378 -0.012 RESID 151 (G): CA 45.238 45.238 45.064 0.174 RESID 151 (G): H 8.773 8.773 8.394 0.379 RESID 152 (S): N 115.871 115.871 114.773 1.098 RESID 152 (S): HA 4.518 4.518 4.394 0.124 RESID 152 (S): C 174.355 174.355 174.421 -0.066 RESID 152 (S): CA 58.311 58.311 58.498 -0.187 RESID 152 (S): CB 64.010 64.010 63.139 0.871 RESID 152 (S): H 8.244 8.244 7.735 0.509 RESID 153 (E): N 122.647 122.647 125.919 -3.272 RESID 153 (E): HA 4.309 4.309 4.172 0.137 RESID 153 (E): C 176.497 176.497 177.566 -1.069 RESID 153 (E): CA 57.108 57.108 58.821 -1.713 RESID 153 (E): CB 29.866 29.866 30.095 -0.229 RESID 153 (E): H 8.722 8.722 8.848 -0.126 RESID 154 (D): N 120.260 120.260 119.686 0.574 RESID 154 (D): HA 4.595 4.595 4.584 0.011 RESID 154 (D): C 176.055 176.055 178.008 -1.953 RESID 154 (D): CA 54.642 54.642 56.099 -1.456 RESID 154 (D): CB 41.253 41.253 41.044 0.209 RESID 154 (D): H 8.261 8.261 8.247 0.014 RESID 155 (D): N 120.395 120.395 117.582 2.813 RESID 155 (D): HA 4.556 4.556 4.473 0.083 RESID 155 (D): C 176.137 176.137 176.726 -0.589 RESID 155 (D): CA 54.657 54.657 55.275 -0.618 RESID 155 (D): CB 41.368 41.368 40.872 0.496 RESID 155 (D): H 8.160 8.160 8.326 -0.166 RESID 156 (D): N 120.612 120.612 116.772 3.840 RESID 156 (D): HA 4.606 4.606 4.410 0.196 RESID 156 (D): C 176.250 176.250 176.889 -0.639 RESID 156 (D): CA 54.579 54.579 55.923 -1.344 RESID 156 (D): CB 41.160 41.160 40.971 0.189 RESID 156 (D): H 8.282 8.282 8.167 0.115 RESID 157 (I): N 120.493 120.493 121.114 -0.621 RESID 157 (I): HA 4.100 4.100 4.034 0.066 RESID 157 (I): C 175.970 175.970 174.937 1.033 RESID 157 (I): CA 61.583 61.583 61.961 -0.378 RESID 157 (I): CB 39.023 39.023 36.586 2.437 RESID 157 (I): H 7.922 7.922 7.389 0.533 RESID 158 (D): N 123.940 123.940 126.109 -2.169 RESID 158 (D): HA 4.580 4.580 4.777 -0.197 RESID 158 (D): C 176.389 176.389 175.125 1.264 RESID 158 (D): CA 54.353 54.353 53.784 0.569 RESID 158 (D): CB 41.060 41.060 43.395 -2.335 RESID 158 (D): H 8.370 8.370 7.883 0.487 RESID 159 (L): N 123.021 123.021 121.152 1.869 RESID 159 (L): HA 4.186 4.186 4.609 -0.423 RESID 159 (L): C 177.473 177.473 177.492 -0.019 RESID 159 (L): CA 55.464 55.464 54.856 0.608 RESID 159 (L): CB 42.252 42.252 42.446 -0.194 RESID 159 (L): H 8.096 8.096 8.779 -0.683 RESID 160 (F): N 119.552 119.552 120.025 -0.473 RESID 160 (F): HA 4.608 4.608 4.108 0.500 RESID 160 (F): C 176.533 176.533 174.663 1.870 RESID 160 (F): CA 58.000 58.000 58.607 -0.607 RESID 160 (F): CB 39.456 39.456 37.755 1.701 RESID 160 (F): H 8.203 8.203 8.899 -0.696 RESID 161 (G): N 110.203 110.203 110.525 -0.322 RESID 161 (G): C 174.239 174.239 173.057 1.182 RESID 161 (G): CA 45.527 45.527 45.567 -0.040 RESID 161 (G): H 8.252 8.252 8.150 0.102 RESID 162 (S): N 115.612 115.612 113.954 1.658 RESID 162 (S): HA 4.484 4.484 4.664 -0.180 RESID 162 (S): C 174.400 174.400 172.608 1.792 RESID 162 (S): CA 58.337 58.337 58.053 0.284 RESID 162 (S): CB 64.000 64.000 63.862 0.138 RESID 162 (S): H 8.264 8.264 7.946 0.318 RESID 163 (D): N 122.150 122.150 118.120 4.030 RESID 163 (D): HA 4.613 4.613 4.735 -0.122 RESID 163 (D): C 175.973 175.973 176.631 -0.658 RESID 163 (D): CA 54.519 54.519 54.213 0.306 RESID 163 (D): CB 41.059 41.059 41.590 -0.531 RESID 163 (D): H 8.506 8.506 8.591 -0.085 RESID 164 (N): N 118.768 118.768 118.031 0.737 RESID 164 (N): HA 4.708 4.708 4.551 0.157 RESID 164 (N): C 175.298 175.298 175.225 0.073 RESID 164 (N): CA 53.462 53.462 55.045 -1.583 RESID 164 (N): CB 39.187 39.187 38.713 0.474 RESID 164 (N): H 8.341 8.341 7.620 0.721 RESID 165 (E): N 121.525 121.525 116.561 4.964 RESID 165 (E): HA 4.244 4.244 4.088 0.156 RESID 165 (E): C 176.804 176.804 175.444 1.360 RESID 165 (E): CA 57.136 57.136 56.988 0.148 RESID 165 (E): CB 30.211 30.211 28.411 1.800 RESID 165 (E): H 8.458 8.458 8.597 -0.139 RESID 166 (E): N 121.285 121.285 120.955 0.330 RESID 166 (E): HA 4.244 4.244 4.062 0.182 RESID 166 (E): C 176.781 176.781 178.032 -1.251 RESID 166 (E): CA 57.164 57.164 57.798 -0.634 RESID 166 (E): CB 30.407 30.407 29.827 0.580 RESID 166 (E): H 8.410 8.410 8.558 -0.148 RESID 167 (E): N 122.026 122.026 121.511 0.515 RESID 167 (E): HA 4.217 4.217 4.215 0.002 RESID 167 (E): C 176.497 176.497 176.552 -0.055 RESID 167 (E): CA 57.187 57.187 57.865 -0.678 RESID 167 (E): CB 30.503 30.503 29.920 0.583 RESID 167 (E): H 8.351 8.351 8.439 -0.088 RESID 168 (D): N 121.951 121.951 117.340 4.611 RESID 168 (D): HA 4.616 4.616 4.754 -0.138 RESID 168 (D): C 176.884 176.884 175.639 1.245 RESID 168 (D): CA 54.304 54.304 52.986 1.318 RESID 168 (D): CB 41.363 41.363 39.856 1.507 RESID 168 (D): H 8.374 8.374 8.319 0.055 RESID 169 (K): N 123.159 123.159 122.660 0.499 RESID 169 (K): HA 4.139 4.139 4.031 0.108 RESID 169 (K): C 178.304 178.304 177.717 0.587 RESID 169 (K): CA 58.378 58.378 59.506 -1.128 RESID 169 (K): CB 32.556 32.556 32.986 -0.430 RESID 169 (K): H 8.409 8.409 8.194 0.215 RESID 170 (E): N 120.488 120.488 120.427 0.061 RESID 170 (E): HA 4.139 4.139 4.104 0.035 RESID 170 (E): C 178.106 178.106 178.238 -0.132 RESID 170 (E): CA 58.308 58.308 59.540 -1.232 RESID 170 (E): CB 29.525 29.525 28.726 0.799 RESID 170 (E): H 8.351 8.351 8.512 -0.161 RESID 171 (A): N 123.572 123.572 120.783 2.789 RESID 171 (A): HA 4.148 4.148 4.162 -0.014 RESID 171 (A): C 180.020 180.020 179.628 0.392 RESID 171 (A): CA 54.356 54.356 54.719 -0.363 RESID 171 (A): CB 18.497 18.497 17.991 0.506 RESID 171 (A): H 8.124 8.124 8.302 -0.178 RESID 172 (A): N 121.868 121.868 121.209 0.659 RESID 172 (A): HA 4.113 4.113 3.936 0.177 RESID 172 (A): C 179.771 179.771 179.447 0.324 RESID 172 (A): CA 54.755 54.755 55.107 -0.352 RESID 172 (A): CB 18.408 18.408 18.306 0.102 RESID 172 (A): H 8.261 8.261 7.717 0.544 RESID 173 (Q): N 118.333 118.333 119.110 -0.777 RESID 173 (Q): HA 4.139 4.139 4.119 0.020 RESID 173 (Q): C 178.195 178.195 178.266 -0.071 RESID 173 (Q): CA 58.251 58.251 58.432 -0.181 RESID 173 (Q): CB 28.396 28.396 28.588 -0.192 RESID 173 (Q): H 8.105 8.105 8.263 -0.158 RESID 174 (L): N 121.000 121.000 117.950 3.050 RESID 174 (L): HA 4.192 4.192 4.173 0.019 RESID 174 (L): C 178.972 178.972 178.740 0.232 RESID 174 (L): CA 57.313 57.313 58.138 -0.825 RESID 174 (L): CB 41.732 41.732 41.032 0.700 RESID 174 (L): H 7.902 7.902 7.805 0.097 RESID 175 (R): N 120.354 120.354 120.446 -0.092 RESID 175 (R): HA 4.046 4.046 3.928 0.118 RESID 175 (R): C 178.177 178.177 178.570 -0.393 RESID 175 (R): CA 59.182 59.182 59.792 -0.610 RESID 175 (R): CB 30.196 30.196 29.620 0.576 RESID 175 (R): H 8.017 8.017 7.715 0.302 RESID 176 (E): N 119.101 119.101 119.375 -0.274 RESID 176 (E): HA 4.052 4.052 4.017 0.035 RESID 176 (E): C 178.802 178.802 179.386 -0.584 RESID 176 (E): CA 59.222 59.222 59.496 -0.274 RESID 176 (E): CB 29.694 29.694 29.321 0.373 RESID 176 (E): H 8.152 8.152 8.109 0.043 RESID 177 (E): N 120.381 120.381 118.154 2.227 RESID 177 (E): HA 4.113 4.113 4.080 0.033 RESID 177 (E): C 178.559 178.559 179.162 -0.603 RESID 177 (E): CA 59.010 59.010 59.256 -0.246 RESID 177 (E): CB 29.498 29.498 29.591 -0.093 RESID 177 (E): H 8.151 8.151 8.225 -0.074 RESID 178 (R): N 120.072 120.072 119.036 1.036 RESID 178 (R): HA 4.098 4.098 4.253 -0.155 RESID 178 (R): C 178.709 178.709 178.917 -0.208 RESID 178 (R): CA 58.744 58.744 58.793 -0.049 RESID 178 (R): CB 30.053 30.053 30.169 -0.116 RESID 178 (R): H 8.146 8.146 8.207 -0.061 RESID 179 (L): N 120.072 120.072 121.700 -1.628 RESID 179 (L): HA 4.179 4.179 4.191 -0.012 RESID 179 (L): C 179.370 179.370 178.249 1.121 RESID 179 (L): CA 57.361 57.361 57.541 -0.180 RESID 179 (L): CB 41.831 41.831 41.302 0.529 RESID 179 (L): H 8.077 8.077 8.819 -0.742 RESID 180 (R): N 120.674 120.674 119.676 0.998 RESID 180 (R): HA 4.155 4.155 3.886 0.269 RESID 180 (R): C 178.207 178.207 178.870 -0.663 RESID 180 (R): CA 58.602 58.602 60.047 -1.445 RESID 180 (R): CB 30.157 30.157 30.424 -0.267 RESID 180 (R): H 8.008 8.008 7.643 0.365 RESID 181 (Q): N 118.966 118.966 117.009 1.957 RESID 181 (Q): HA 4.139 4.139 4.358 -0.219 RESID 181 (Q): C 177.701 177.701 178.349 -0.648 RESID 181 (Q): CA 57.785 57.785 58.337 -0.552 RESID 181 (Q): CB 28.721 28.721 28.417 0.304 RESID 181 (Q): H 8.136 8.136 7.671 0.465 RESID 182 (Y): N 120.072 120.072 123.100 -3.028 RESID 182 (Y): HA 4.417 4.417 4.062 0.355 RESID 182 (Y): C 176.843 176.843 176.944 -0.101 RESID 182 (Y): CA 59.480 59.480 61.512 -2.032 RESID 182 (Y): CB 38.383 38.383 38.386 -0.003 RESID 182 (Y): H 8.099 8.099 8.467 -0.368 RESID 183 (A): N 123.052 123.052 119.579 3.473 RESID 183 (A): HA 4.164 4.164 4.111 0.053 RESID 183 (A): C 179.081 179.081 179.160 -0.079 RESID 183 (A): CA 53.922 53.922 54.188 -0.266 RESID 183 (A): CB 18.804 18.804 18.336 0.468 RESID 183 (A): H 8.037 8.037 8.217 -0.180 RESID 184 (E): N 118.966 118.966 118.948 0.018 RESID 184 (E): HA 4.156 4.156 4.105 0.051 RESID 184 (E): C 177.572 177.572 178.603 -1.031 RESID 184 (E): CA 57.776 57.776 58.749 -0.973 RESID 184 (E): CB 30.150 30.150 29.732 0.418 RESID 184 (E): H 8.136 8.136 7.546 0.590 RESID 185 (K): N 120.744 120.744 117.651 3.093 RESID 185 (K): HA 4.189 4.189 4.133 0.056 RESID 185 (K): C 177.477 177.477 177.904 -0.427 RESID 185 (K): CA 57.414 57.414 58.007 -0.593 RESID 185 (K): CB 32.608 32.608 33.225 -0.617 RESID 185 (K): H 8.023 8.023 8.001 0.022 RESID 186 (K): N 120.744 120.744 119.858 0.886 RESID 186 (K): HA 4.194 4.194 4.244 -0.050 RESID 186 (K): C 176.657 176.657 175.177 1.480 RESID 186 (K): CA 56.410 56.410 54.028 2.382 RESID 186 (K): CB 32.657 32.657 30.750 1.907 RESID 186 (K): H 8.012 8.012 7.821 0.191 RESID 187 (A): N 123.690 123.690 128.165 -4.475 RESID 187 (A): HA 4.281 4.281 4.115 0.166 RESID 187 (A): C 177.645 177.645 177.262 0.383 RESID 187 (A): CA 52.582 52.582 52.529 0.053 RESID 187 (A): CB 19.211 19.211 18.891 0.320 RESID 187 (A): H 7.979 7.979 8.182 -0.203 RESID 188 (K): N 120.485 120.485 124.205 -3.720 RESID 188 (K): HA 4.265 4.265 4.364 -0.099 RESID 188 (K): C 176.389 176.389 175.010 1.379 RESID 188 (K): CA 56.275 56.275 55.859 0.416 RESID 188 (K): CB 33.110 33.110 34.393 -1.283 RESID 188 (K): H 8.086 8.086 8.210 -0.124 RESID 189 (K): N 124.374 124.374 122.321 2.053 RESID 189 (K): HA 4.595 4.595 4.161 0.434 RESID 189 (K): C 174.474 174.474 174.510 -0.036 RESID 189 (K): CA 54.310 54.310 56.203 -1.893 RESID 189 (K): CB 32.584 32.584 31.773 0.811 RESID 189 (K): H 8.282 8.282 8.447 -0.165 RESID 190 (P): HA 4.375 4.375 4.352 0.023 RESID 190 (P): C 176.336 176.336 177.245 -0.909 RESID 190 (P): CA 63.022 63.022 63.176 -0.154 RESID 190 (P): CB 32.209 32.209 30.579 1.630 RESID 191 (A): N 125.222 125.222 122.231 2.991 RESID 191 (A): HA 4.343 4.343 3.963 0.380 RESID 191 (A): C 176.606 176.606 175.923 0.683 RESID 191 (A): CA 52.358 52.358 53.248 -0.890 RESID 191 (A): CB 19.169 19.169 17.832 1.337 RESID 191 (A): H 8.379 8.379 8.437 -0.058 N HA C CA CB H RESID 151 (G): 5.536 ----- -0.012 0.174 ----- 0.379 RESID 152 (S): 1.098 0.124 -0.066 -0.187 0.871 0.509 RESID 153 (E): -3.272 0.137 -1.069 -1.713 -0.229 -0.126 RESID 154 (D): 0.574 0.011 -1.953 -1.456 0.209 0.014 RESID 155 (D): 2.813 0.083 -0.589 -0.618 0.496 -0.166 RESID 156 (D): 3.840 0.196 -0.639 -1.344 0.189 0.115 RESID 157 (I): -0.621 0.066 1.033 -0.378 2.437 0.533 RESID 158 (D): -2.169 -0.197 1.264 0.569 -2.335 0.487 RESID 159 (L): 1.869 -0.423 -0.019 0.608 -0.194 -0.683 RESID 160 (F): -0.473 0.500 1.870 -0.607 1.701 -0.696 RESID 161 (G): -0.322 ----- 1.182 -0.040 ----- 0.102 RESID 162 (S): 1.658 -0.180 1.792 0.284 0.138 0.318 RESID 163 (D): 4.030 -0.122 -0.658 0.306 -0.531 -0.085 RESID 164 (N): 0.737 0.157 0.073 -1.583 0.474 0.721 RESID 165 (E): 4.964 0.156 1.360 0.148 1.800 -0.139 RESID 166 (E): 0.330 0.182 -1.251 -0.634 0.580 -0.148 RESID 167 (E): 0.515 0.002 -0.055 -0.678 0.583 -0.088 RESID 168 (D): 4.611 -0.138 1.245 1.318 1.507 0.055 RESID 169 (K): 0.499 0.108 0.587 -1.128 -0.430 0.215 RESID 170 (E): 0.061 0.035 -0.132 -1.232 0.799 -0.161 RESID 171 (A): 2.789 -0.014 0.392 -0.363 0.506 -0.178 RESID 172 (A): 0.659 0.177 0.324 -0.352 0.102 0.544 RESID 173 (Q): -0.777 0.020 -0.071 -0.181 -0.192 -0.158 RESID 174 (L): 3.050 0.019 0.232 -0.825 0.700 0.097 RESID 175 (R): -0.092 0.118 -0.393 -0.610 0.576 0.302 RESID 176 (E): -0.274 0.035 -0.584 -0.274 0.373 0.043 RESID 177 (E): 2.227 0.033 -0.603 -0.246 -0.093 -0.074 RESID 178 (R): 1.036 -0.155 -0.208 -0.049 -0.116 -0.061 RESID 179 (L): -1.628 -0.012 1.121 -0.180 0.529 -0.742 RESID 180 (R): 0.998 0.269 -0.663 -1.445 -0.267 0.365 RESID 181 (Q): 1.957 -0.219 -0.648 -0.552 0.304 0.465 RESID 182 (Y): -3.028 0.355 -0.101 -2.032 -0.003 -0.368 RESID 183 (A): 3.473 0.053 -0.079 -0.266 0.468 -0.180 RESID 184 (E): 0.018 0.051 -1.031 -0.973 0.418 0.590 RESID 185 (K): 3.093 0.056 -0.427 -0.593 -0.617 0.022 RESID 186 (K): 0.886 -0.050 1.480 2.382 1.907 0.191 RESID 187 (A): -4.475 0.166 0.383 0.053 0.320 -0.203 RESID 188 (K): -3.720 -0.099 1.379 0.416 -1.283 -0.124 RESID 189 (K): 2.053 0.434 -0.036 -1.893 0.811 -0.165 RESID 190 (P): ----- 0.023 -0.909 -0.154 1.630 ----- RESID 191 (A): 2.991 0.380 0.683 -0.890 1.337 -0.058 DATA CS_STAT_INFO N RMS: 2.504 ppm Count: 40 Average Difference: -0.938 +/- 2.352 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 44 Average Difference: -0.071 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 42 Average Difference: -0.098 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 42 Average Difference: 0.376 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 40 Average Difference: -0.385 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 40 Average Difference: -0.037 +/- 0.345 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.400 0.075 RESID 150 (P): C 177.572 177.572 176.696 0.876 RESID 150 (P): CA 63.520 63.520 62.956 0.564 RESID 150 (P): CB 32.192 32.192 31.998 0.194 RESID 151 (G): N 111.146 111.146 108.245 2.901 RESID 151 (G): C 174.366 174.366 172.866 1.500 RESID 151 (G): CA 45.238 45.238 44.372 0.866 RESID 151 (G): H 8.773 8.773 8.054 0.719 RESID 152 (S): N 115.871 115.871 116.348 -0.477 RESID 152 (S): HA 4.518 4.518 4.753 -0.235 RESID 152 (S): C 174.355 174.355 175.079 -0.724 RESID 152 (S): CA 58.311 58.311 56.778 1.533 RESID 152 (S): CB 64.010 64.010 64.399 -0.389 RESID 152 (S): H 8.244 8.244 8.076 0.168 RESID 153 (E): N 122.647 122.647 122.265 0.382 RESID 153 (E): HA 4.309 4.309 3.972 0.337 RESID 153 (E): C 176.497 176.497 178.380 -1.883 RESID 153 (E): CA 57.108 57.108 59.828 -2.720 RESID 153 (E): CB 29.866 29.866 29.769 0.097 RESID 153 (E): H 8.722 8.722 9.021 -0.299 RESID 154 (D): N 120.260 120.260 117.423 2.837 RESID 154 (D): HA 4.595 4.595 4.357 0.238 RESID 154 (D): C 176.055 176.055 177.567 -1.512 RESID 154 (D): CA 54.642 54.642 57.639 -2.997 RESID 154 (D): CB 41.253 41.253 40.621 0.632 RESID 154 (D): H 8.261 8.261 8.163 0.098 RESID 155 (D): N 120.395 120.395 118.184 2.211 RESID 155 (D): HA 4.556 4.556 4.490 0.066 RESID 155 (D): C 176.137 176.137 177.107 -0.970 RESID 155 (D): CA 54.657 54.657 56.123 -1.466 RESID 155 (D): CB 41.368 41.368 41.454 -0.086 RESID 155 (D): H 8.160 8.160 7.457 0.703 RESID 156 (D): N 120.612 120.612 119.154 1.458 RESID 156 (D): HA 4.606 4.606 4.514 0.092 RESID 156 (D): C 176.250 176.250 177.335 -1.085 RESID 156 (D): CA 54.579 54.579 56.088 -1.509 RESID 156 (D): CB 41.160 41.160 42.611 -1.451 RESID 156 (D): H 8.282 8.282 8.347 -0.065 RESID 157 (I): N 120.493 120.493 121.530 -1.037 RESID 157 (I): HA 4.100 4.100 4.154 -0.054 RESID 157 (I): C 175.970 175.970 174.359 1.611 RESID 157 (I): CA 61.583 61.583 60.260 1.323 RESID 157 (I): CB 39.023 39.023 37.925 1.098 RESID 157 (I): H 7.922 7.922 7.855 0.067 RESID 158 (D): N 123.940 123.940 127.437 -3.497 RESID 158 (D): HA 4.580 4.580 4.530 0.050 RESID 158 (D): C 176.389 176.389 177.232 -0.843 RESID 158 (D): CA 54.353 54.353 53.814 0.539 RESID 158 (D): CB 41.060 41.060 40.653 0.407 RESID 158 (D): H 8.370 8.370 8.620 -0.250 RESID 159 (L): N 123.021 123.021 128.058 -5.037 RESID 159 (L): HA 4.186 4.186 4.304 -0.118 RESID 159 (L): C 177.473 177.473 175.923 1.550 RESID 159 (L): CA 55.464 55.464 54.157 1.307 RESID 159 (L): CB 42.252 42.252 40.955 1.297 RESID 159 (L): H 8.096 8.096 8.039 0.057 RESID 160 (F): N 119.552 119.552 116.215 3.337 RESID 160 (F): HA 4.608 4.608 4.347 0.261 RESID 160 (F): C 176.533 176.533 176.591 -0.058 RESID 160 (F): CA 58.000 58.000 58.229 -0.229 RESID 160 (F): CB 39.456 39.456 36.295 3.161 RESID 160 (F): H 8.203 8.203 7.432 0.771 RESID 161 (G): N 110.203 110.203 106.526 3.677 RESID 161 (G): C 174.239 174.239 175.019 -0.780 RESID 161 (G): CA 45.527 45.527 45.402 0.125 RESID 161 (G): H 8.252 8.252 8.523 -0.271 RESID 162 (S): N 115.612 115.612 116.513 -0.901 RESID 162 (S): HA 4.484 4.484 4.316 0.168 RESID 162 (S): C 174.400 174.400 174.128 0.272 RESID 162 (S): CA 58.337 58.337 59.541 -1.204 RESID 162 (S): CB 64.000 64.000 62.431 1.569 RESID 162 (S): H 8.264 8.264 8.018 0.246 RESID 163 (D): N 122.150 122.150 127.732 -5.582 RESID 163 (D): HA 4.613 4.613 4.448 0.165 RESID 163 (D): C 175.973 175.973 177.345 -1.372 RESID 163 (D): CA 54.519 54.519 56.721 -2.203 RESID 163 (D): CB 41.059 41.059 41.374 -0.316 RESID 163 (D): H 8.506 8.506 8.420 0.086 RESID 164 (N): N 118.768 118.768 116.748 2.020 RESID 164 (N): HA 4.708 4.708 4.688 0.020 RESID 164 (N): C 175.298 175.298 175.130 0.168 RESID 164 (N): CA 53.462 53.462 53.440 0.022 RESID 164 (N): CB 39.187 39.187 39.327 -0.140 RESID 164 (N): H 8.341 8.341 8.753 -0.412 RESID 165 (E): N 121.525 121.525 119.218 2.307 RESID 165 (E): HA 4.244 4.244 4.422 -0.178 RESID 165 (E): C 176.804 176.804 176.004 0.800 RESID 165 (E): CA 57.136 57.136 56.352 0.784 RESID 165 (E): CB 30.211 30.211 32.037 -1.826 RESID 165 (E): H 8.458 8.458 7.788 0.670 RESID 166 (E): N 121.285 121.285 125.423 -4.138 RESID 166 (E): HA 4.244 4.244 4.143 0.101 RESID 166 (E): C 176.781 176.781 177.635 -0.854 RESID 166 (E): CA 57.164 57.164 58.405 -1.241 RESID 166 (E): CB 30.407 30.407 29.559 0.848 RESID 166 (E): H 8.410 8.410 8.885 -0.475 RESID 167 (E): N 122.026 122.026 119.985 2.041 RESID 167 (E): HA 4.217 4.217 4.135 0.082 RESID 167 (E): C 176.497 176.497 175.925 0.572 RESID 167 (E): CA 57.187 57.187 57.065 0.122 RESID 167 (E): CB 30.503 30.503 29.940 0.563 RESID 167 (E): H 8.351 8.351 8.391 -0.040 RESID 168 (D): N 121.951 121.951 117.925 4.026 RESID 168 (D): HA 4.616 4.616 4.296 0.320 RESID 168 (D): C 176.884 176.884 176.154 0.730 RESID 168 (D): CA 54.304 54.304 54.758 -0.454 RESID 168 (D): CB 41.363 41.363 40.093 1.270 RESID 168 (D): H 8.374 8.374 8.171 0.203 RESID 169 (K): N 123.159 123.159 125.005 -1.846 RESID 169 (K): HA 4.139 4.139 3.765 0.374 RESID 169 (K): C 178.304 178.304 177.998 0.306 RESID 169 (K): CA 58.378 58.378 59.932 -1.554 RESID 169 (K): CB 32.556 32.556 32.547 0.009 RESID 169 (K): H 8.409 8.409 8.895 -0.486 RESID 170 (E): N 120.488 120.488 117.256 3.232 RESID 170 (E): HA 4.139 4.139 4.139 0.000 RESID 170 (E): C 178.106 178.106 178.524 -0.418 RESID 170 (E): CA 58.308 58.308 58.983 -0.675 RESID 170 (E): CB 29.525 29.525 28.543 0.982 RESID 170 (E): H 8.351 8.351 8.445 -0.094 RESID 171 (A): N 123.572 123.572 122.615 0.957 RESID 171 (A): HA 4.148 4.148 4.123 0.025 RESID 171 (A): C 180.020 180.020 179.637 0.383 RESID 171 (A): CA 54.356 54.356 54.708 -0.352 RESID 171 (A): CB 18.497 18.497 18.052 0.445 RESID 171 (A): H 8.124 8.124 8.205 -0.081 RESID 172 (A): N 121.868 121.868 121.113 0.755 RESID 172 (A): HA 4.113 4.113 3.911 0.202 RESID 172 (A): C 179.771 179.771 179.491 0.280 RESID 172 (A): CA 54.755 54.755 55.262 -0.507 RESID 172 (A): CB 18.408 18.408 18.155 0.253 RESID 172 (A): H 8.261 8.261 8.681 -0.420 RESID 173 (Q): N 118.333 118.333 119.490 -1.157 RESID 173 (Q): HA 4.139 4.139 4.126 0.013 RESID 173 (Q): C 178.195 178.195 178.430 -0.235 RESID 173 (Q): CA 58.251 58.251 58.754 -0.503 RESID 173 (Q): CB 28.396 28.396 28.724 -0.329 RESID 173 (Q): H 8.105 8.105 7.985 0.120 RESID 174 (L): N 121.000 121.000 117.138 3.862 RESID 174 (L): HA 4.192 4.192 4.119 0.073 RESID 174 (L): C 178.972 178.972 178.800 0.172 RESID 174 (L): CA 57.313 57.313 58.051 -0.738 RESID 174 (L): CB 41.732 41.732 40.967 0.765 RESID 174 (L): H 7.902 7.902 8.227 -0.325 RESID 175 (R): N 120.354 120.354 119.463 0.891 RESID 175 (R): HA 4.046 4.046 4.030 0.016 RESID 175 (R): C 178.177 178.177 178.678 -0.501 RESID 175 (R): CA 59.182 59.182 59.214 -0.032 RESID 175 (R): CB 30.196 30.196 29.559 0.637 RESID 175 (R): H 8.017 8.017 8.606 -0.589 RESID 176 (E): N 119.101 119.101 119.840 -0.739 RESID 176 (E): HA 4.052 4.052 4.168 -0.116 RESID 176 (E): C 178.802 178.802 178.547 0.255 RESID 176 (E): CA 59.222 59.222 59.052 0.170 RESID 176 (E): CB 29.694 29.694 29.531 0.163 RESID 176 (E): H 8.152 8.152 7.868 0.284 RESID 177 (E): N 120.381 120.381 120.695 -0.314 RESID 177 (E): HA 4.113 4.113 4.071 0.042 RESID 177 (E): C 178.559 178.559 178.866 -0.307 RESID 177 (E): CA 59.010 59.010 59.526 -0.516 RESID 177 (E): CB 29.498 29.498 29.729 -0.231 RESID 177 (E): H 8.151 8.151 8.481 -0.330 RESID 178 (R): N 120.072 120.072 118.350 1.722 RESID 178 (R): HA 4.098 4.098 4.141 -0.043 RESID 178 (R): C 178.709 178.709 178.678 0.031 RESID 178 (R): CA 58.744 58.744 58.899 -0.155 RESID 178 (R): CB 30.053 30.053 29.678 0.375 RESID 178 (R): H 8.146 8.146 8.249 -0.103 RESID 179 (L): N 120.072 120.072 121.778 -1.706 RESID 179 (L): HA 4.179 4.179 4.158 0.021 RESID 179 (L): C 179.370 179.370 178.978 0.392 RESID 179 (L): CA 57.361 57.361 57.811 -0.450 RESID 179 (L): CB 41.831 41.831 41.193 0.638 RESID 179 (L): H 8.077 8.077 7.670 0.407 RESID 180 (R): N 120.674 120.674 119.246 1.428 RESID 180 (R): HA 4.155 4.155 3.956 0.199 RESID 180 (R): C 178.207 178.207 178.616 -0.409 RESID 180 (R): CA 58.602 58.602 59.480 -0.878 RESID 180 (R): CB 30.157 30.157 29.595 0.562 RESID 180 (R): H 8.008 8.008 8.637 -0.629 RESID 181 (Q): N 118.966 118.966 119.293 -0.327 RESID 181 (Q): HA 4.139 4.139 4.034 0.105 RESID 181 (Q): C 177.701 177.701 178.435 -0.734 RESID 181 (Q): CA 57.785 57.785 58.788 -1.003 RESID 181 (Q): CB 28.721 28.721 28.317 0.405 RESID 181 (Q): H 8.136 8.136 7.801 0.335 RESID 182 (Y): N 120.072 120.072 122.694 -2.622 RESID 182 (Y): HA 4.417 4.417 4.024 0.393 RESID 182 (Y): C 176.843 176.843 176.192 0.651 RESID 182 (Y): CA 59.480 59.480 61.221 -1.741 RESID 182 (Y): CB 38.383 38.383 38.295 0.088 RESID 182 (Y): H 8.099 8.099 8.127 -0.028 RESID 183 (A): N 123.052 123.052 118.709 4.343 RESID 183 (A): HA 4.164 4.164 4.008 0.156 RESID 183 (A): C 179.081 179.081 179.962 -0.881 RESID 183 (A): CA 53.922 53.922 53.878 0.044 RESID 183 (A): CB 18.804 18.804 18.680 0.124 RESID 183 (A): H 8.037 8.037 7.952 0.085 RESID 184 (E): N 118.966 118.966 118.991 -0.025 RESID 184 (E): HA 4.156 4.156 4.019 0.137 RESID 184 (E): C 177.572 177.572 177.802 -0.230 RESID 184 (E): CA 57.776 57.776 58.785 -1.009 RESID 184 (E): CB 30.150 30.150 29.882 0.268 RESID 184 (E): H 8.136 8.136 8.349 -0.213 RESID 185 (K): N 120.744 120.744 115.327 5.417 RESID 185 (K): HA 4.189 4.189 4.156 0.033 RESID 185 (K): C 177.477 177.477 177.756 -0.279 RESID 185 (K): CA 57.414 57.414 57.284 0.130 RESID 185 (K): CB 32.608 32.608 32.407 0.201 RESID 185 (K): H 8.023 8.023 7.939 0.084 RESID 186 (K): N 120.744 120.744 121.863 -1.119 RESID 186 (K): HA 4.194 4.194 4.367 -0.173 RESID 186 (K): C 176.657 176.657 174.719 1.938 RESID 186 (K): CA 56.410 56.410 54.572 1.838 RESID 186 (K): CB 32.657 32.657 30.493 2.164 RESID 186 (K): H 8.012 8.012 7.373 0.639 RESID 187 (A): N 123.690 123.690 127.467 -3.777 RESID 187 (A): HA 4.281 4.281 4.340 -0.059 RESID 187 (A): C 177.645 177.645 177.380 0.265 RESID 187 (A): CA 52.582 52.582 52.006 0.576 RESID 187 (A): CB 19.211 19.211 19.600 -0.389 RESID 187 (A): H 7.979 7.979 7.934 0.045 RESID 188 (K): N 120.485 120.485 125.094 -4.609 RESID 188 (K): HA 4.265 4.265 4.477 -0.212 RESID 188 (K): C 176.389 176.389 175.503 0.886 RESID 188 (K): CA 56.275 56.275 55.362 0.913 RESID 188 (K): CB 33.110 33.110 31.416 1.694 RESID 188 (K): H 8.086 8.086 8.422 -0.336 RESID 189 (K): N 124.374 124.374 124.636 -0.262 RESID 189 (K): HA 4.595 4.595 4.834 -0.239 RESID 189 (K): C 174.474 174.474 175.227 -0.753 RESID 189 (K): CA 54.310 54.310 54.685 -0.375 RESID 189 (K): CB 32.584 32.584 31.529 1.055 RESID 189 (K): H 8.282 8.282 8.538 -0.256 RESID 190 (P): HA 4.375 4.375 4.349 0.026 RESID 190 (P): C 176.336 176.336 176.067 0.269 RESID 190 (P): CA 63.022 63.022 63.542 -0.520 RESID 190 (P): CB 32.209 32.209 32.215 -0.006 RESID 191 (A): N 125.222 125.222 120.804 4.418 RESID 191 (A): HA 4.343 4.343 4.457 -0.114 RESID 191 (A): C 176.606 176.606 176.381 0.225 RESID 191 (A): CA 52.358 52.358 51.414 0.944 RESID 191 (A): CB 19.169 19.169 20.703 -1.534 RESID 191 (A): H 8.379 8.379 7.560 0.819 N HA C CA CB H RESID 151 (G): 2.901 ----- 1.500 0.866 ----- 0.719 RESID 152 (S): -0.477 -0.235 -0.724 1.533 -0.389 0.168 RESID 153 (E): 0.382 0.337 -1.883 -2.720 0.097 -0.299 RESID 154 (D): 2.837 0.238 -1.512 -2.997 0.632 0.098 RESID 155 (D): 2.211 0.066 -0.970 -1.466 -0.086 0.703 RESID 156 (D): 1.458 0.092 -1.085 -1.509 -1.451 -0.065 RESID 157 (I): -1.037 -0.054 1.611 1.323 1.098 0.067 RESID 158 (D): -3.497 0.050 -0.843 0.539 0.407 -0.250 RESID 159 (L): -5.037 -0.118 1.550 1.307 1.297 0.057 RESID 160 (F): 3.337 0.261 -0.058 -0.229 3.161 0.771 RESID 161 (G): 3.677 ----- -0.780 0.125 ----- -0.271 RESID 162 (S): -0.901 0.168 0.272 -1.204 1.569 0.246 RESID 163 (D): -5.582 0.165 -1.372 -2.203 -0.316 0.086 RESID 164 (N): 2.020 0.020 0.168 0.022 -0.140 -0.412 RESID 165 (E): 2.307 -0.178 0.800 0.784 -1.826 0.670 RESID 166 (E): -4.138 0.101 -0.854 -1.241 0.848 -0.475 RESID 167 (E): 2.041 0.082 0.572 0.122 0.563 -0.040 RESID 168 (D): 4.026 0.320 0.730 -0.454 1.270 0.203 RESID 169 (K): -1.846 0.374 0.306 -1.554 0.009 -0.486 RESID 170 (E): 3.232 0.000 -0.418 -0.675 0.982 -0.094 RESID 171 (A): 0.957 0.025 0.383 -0.352 0.445 -0.081 RESID 172 (A): 0.755 0.202 0.280 -0.507 0.253 -0.420 RESID 173 (Q): -1.157 0.013 -0.235 -0.503 -0.329 0.120 RESID 174 (L): 3.862 0.073 0.172 -0.738 0.765 -0.325 RESID 175 (R): 0.891 0.016 -0.501 -0.032 0.637 -0.589 RESID 176 (E): -0.739 -0.116 0.255 0.170 0.163 0.284 RESID 177 (E): -0.314 0.042 -0.307 -0.516 -0.231 -0.330 RESID 178 (R): 1.722 -0.043 0.031 -0.155 0.375 -0.103 RESID 179 (L): -1.706 0.021 0.392 -0.450 0.638 0.407 RESID 180 (R): 1.428 0.199 -0.409 -0.878 0.562 -0.629 RESID 181 (Q): -0.327 0.105 -0.734 -1.003 0.405 0.335 RESID 182 (Y): -2.622 0.393 0.651 -1.741 0.088 -0.028 RESID 183 (A): 4.343 0.156 -0.881 0.044 0.124 0.085 RESID 184 (E): -0.025 0.137 -0.230 -1.009 0.268 -0.213 RESID 185 (K): 5.417 0.033 -0.279 0.130 0.201 0.084 RESID 186 (K): -1.119 -0.173 1.938 1.838 2.164 0.639 RESID 187 (A): -3.777 -0.059 0.265 0.576 -0.389 0.045 RESID 188 (K): -4.609 -0.212 0.886 0.913 1.694 -0.336 RESID 189 (K): -0.262 -0.239 -0.753 -0.375 1.055 -0.256 RESID 190 (P): ----- 0.026 0.269 -0.520 -0.006 ----- RESID 191 (A): 4.418 -0.114 0.225 0.944 -1.534 0.819 DATA CS_STAT_INFO N RMS: 2.822 ppm Count: 40 Average Difference: -0.376 +/- 2.832 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 44 Average Difference: -0.075 +/- 0.165 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 42 Average Difference: 0.017 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 42 Average Difference: 0.315 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 40 Average Difference: -0.382 +/- 0.923 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 40 Average Difference: -0.023 +/- 0.389 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.569 -0.094 RESID 150 (P): C 177.572 177.572 176.496 1.076 RESID 150 (P): CA 63.520 63.520 62.659 0.861 RESID 150 (P): CB 32.192 32.192 31.446 0.746 RESID 151 (G): N 111.146 111.146 112.638 -1.492 RESID 151 (G): C 174.366 174.366 173.119 1.247 RESID 151 (G): CA 45.238 45.238 45.053 0.185 RESID 151 (G): H 8.773 8.773 8.319 0.454 RESID 152 (S): N 115.871 115.871 117.452 -1.581 RESID 152 (S): HA 4.518 4.518 4.762 -0.244 RESID 152 (S): C 174.355 174.355 174.990 -0.635 RESID 152 (S): CA 58.311 58.311 56.972 1.339 RESID 152 (S): CB 64.010 64.010 64.418 -0.408 RESID 152 (S): H 8.244 8.244 8.286 -0.042 RESID 153 (E): N 122.647 122.647 122.323 0.324 RESID 153 (E): HA 4.309 4.309 4.276 0.034 RESID 153 (E): C 176.497 176.497 178.144 -1.647 RESID 153 (E): CA 57.108 57.108 58.939 -1.831 RESID 153 (E): CB 29.866 29.866 29.605 0.261 RESID 153 (E): H 8.722 8.722 8.747 -0.025 RESID 154 (D): N 120.260 120.260 118.989 1.271 RESID 154 (D): HA 4.595 4.595 4.584 0.011 RESID 154 (D): C 176.055 176.055 178.270 -2.215 RESID 154 (D): CA 54.642 54.642 57.389 -2.747 RESID 154 (D): CB 41.253 41.253 40.602 0.651 RESID 154 (D): H 8.261 8.261 8.477 -0.216 RESID 155 (D): N 120.395 120.395 117.351 3.044 RESID 155 (D): HA 4.556 4.556 4.439 0.117 RESID 155 (D): C 176.137 176.137 176.606 -0.469 RESID 155 (D): CA 54.657 54.657 55.999 -1.342 RESID 155 (D): CB 41.368 41.368 41.047 0.321 RESID 155 (D): H 8.160 8.160 8.237 -0.077 RESID 156 (D): N 120.612 120.612 118.847 1.765 RESID 156 (D): HA 4.606 4.606 4.523 0.083 RESID 156 (D): C 176.250 176.250 176.560 -0.310 RESID 156 (D): CA 54.579 54.579 55.915 -1.336 RESID 156 (D): CB 41.160 41.160 41.960 -0.800 RESID 156 (D): H 8.282 8.282 7.917 0.365 RESID 157 (I): N 120.493 120.493 121.454 -0.961 RESID 157 (I): HA 4.100 4.100 4.251 -0.151 RESID 157 (I): C 175.970 175.970 174.334 1.636 RESID 157 (I): CA 61.583 61.583 60.242 1.341 RESID 157 (I): CB 39.023 39.023 38.808 0.215 RESID 157 (I): H 7.922 7.922 7.798 0.124 RESID 158 (D): N 123.940 123.940 126.735 -2.795 RESID 158 (D): HA 4.580 4.580 4.299 0.281 RESID 158 (D): C 176.389 176.389 175.330 1.059 RESID 158 (D): CA 54.353 54.353 53.875 0.478 RESID 158 (D): CB 41.060 41.060 41.988 -0.928 RESID 158 (D): H 8.370 8.370 8.584 -0.214 RESID 159 (L): N 123.021 123.021 118.395 4.626 RESID 159 (L): HA 4.186 4.186 4.578 -0.392 RESID 159 (L): C 177.473 177.473 176.757 0.716 RESID 159 (L): CA 55.464 55.464 53.786 1.678 RESID 159 (L): CB 42.252 42.252 41.912 0.340 RESID 159 (L): H 8.096 8.096 7.809 0.287 RESID 160 (F): N 119.552 119.552 120.870 -1.318 RESID 160 (F): HA 4.608 4.608 4.692 -0.084 RESID 160 (F): C 176.533 176.533 177.907 -1.374 RESID 160 (F): CA 58.000 58.000 57.836 0.164 RESID 160 (F): CB 39.456 39.456 38.512 0.944 RESID 160 (F): H 8.203 8.203 8.523 -0.320 RESID 161 (G): N 110.203 110.203 108.556 1.647 RESID 161 (G): C 174.239 174.239 173.726 0.513 RESID 161 (G): CA 45.527 45.527 44.262 1.265 RESID 161 (G): H 8.252 8.252 8.379 -0.127 RESID 162 (S): N 115.612 115.612 117.163 -1.551 RESID 162 (S): HA 4.484 4.484 4.558 -0.074 RESID 162 (S): C 174.400 174.400 175.440 -1.040 RESID 162 (S): CA 58.337 58.337 57.462 0.875 RESID 162 (S): CB 64.000 64.000 64.243 -0.243 RESID 162 (S): H 8.264 8.264 7.849 0.415 RESID 163 (D): N 122.150 122.150 120.914 1.236 RESID 163 (D): HA 4.613 4.613 4.443 0.170 RESID 163 (D): C 175.973 175.973 177.401 -1.428 RESID 163 (D): CA 54.519 54.519 57.496 -2.977 RESID 163 (D): CB 41.059 41.059 40.618 0.441 RESID 163 (D): H 8.506 8.506 8.905 -0.399 RESID 164 (N): N 118.768 118.768 116.683 2.085 RESID 164 (N): HA 4.708 4.708 4.471 0.237 RESID 164 (N): C 175.298 175.298 176.156 -0.858 RESID 164 (N): CA 53.462 53.462 54.781 -1.319 RESID 164 (N): CB 39.187 39.187 37.936 1.251 RESID 164 (N): H 8.341 8.341 8.573 -0.232 RESID 165 (E): N 121.525 121.525 120.280 1.245 RESID 165 (E): HA 4.244 4.244 4.567 -0.323 RESID 165 (E): C 176.804 176.804 176.599 0.205 RESID 165 (E): CA 57.136 57.136 54.618 2.518 RESID 165 (E): CB 30.211 30.211 29.763 0.448 RESID 165 (E): H 8.458 8.458 7.866 0.592 RESID 166 (E): N 121.285 121.285 119.696 1.589 RESID 166 (E): HA 4.244 4.244 3.962 0.282 RESID 166 (E): C 176.781 176.781 177.484 -0.703 RESID 166 (E): CA 57.164 57.164 59.167 -2.003 RESID 166 (E): CB 30.407 30.407 29.235 1.171 RESID 166 (E): H 8.410 8.410 7.650 0.760 RESID 167 (E): N 122.026 122.026 119.558 2.468 RESID 167 (E): HA 4.217 4.217 4.173 0.044 RESID 167 (E): C 176.497 176.497 176.760 -0.263 RESID 167 (E): CA 57.187 57.187 57.881 -0.694 RESID 167 (E): CB 30.503 30.503 29.621 0.882 RESID 167 (E): H 8.351 8.351 8.359 -0.008 RESID 168 (D): N 121.951 121.951 120.982 0.969 RESID 168 (D): HA 4.616 4.616 4.910 -0.294 RESID 168 (D): C 176.884 176.884 175.362 1.522 RESID 168 (D): CA 54.304 54.304 53.490 0.814 RESID 168 (D): CB 41.363 41.363 40.060 1.303 RESID 168 (D): H 8.374 8.374 7.844 0.530 RESID 169 (K): N 123.159 123.159 122.399 0.760 RESID 169 (K): HA 4.139 4.139 3.985 0.154 RESID 169 (K): C 178.304 178.304 177.708 0.596 RESID 169 (K): CA 58.378 58.378 59.933 -1.555 RESID 169 (K): CB 32.556 32.556 32.920 -0.364 RESID 169 (K): H 8.409 8.409 7.550 0.859 RESID 170 (E): N 120.488 120.488 118.966 1.522 RESID 170 (E): HA 4.139 4.139 4.081 0.058 RESID 170 (E): C 178.106 178.106 178.351 -0.245 RESID 170 (E): CA 58.308 58.308 59.117 -0.810 RESID 170 (E): CB 29.525 29.525 27.923 1.602 RESID 170 (E): H 8.351 8.351 8.745 -0.394 RESID 171 (A): N 123.572 123.572 122.820 0.752 RESID 171 (A): HA 4.148 4.148 4.177 -0.029 RESID 171 (A): C 180.020 180.020 179.350 0.670 RESID 171 (A): CA 54.356 54.356 54.224 0.132 RESID 171 (A): CB 18.497 18.497 17.747 0.750 RESID 171 (A): H 8.124 8.124 8.024 0.100 RESID 172 (A): N 121.868 121.868 121.159 0.709 RESID 172 (A): HA 4.113 4.113 3.932 0.181 RESID 172 (A): C 179.771 179.771 179.189 0.582 RESID 172 (A): CA 54.755 54.755 54.811 -0.056 RESID 172 (A): CB 18.408 18.408 18.152 0.256 RESID 172 (A): H 8.261 8.261 7.668 0.593 RESID 173 (Q): N 118.333 118.333 119.635 -1.302 RESID 173 (Q): HA 4.139 4.139 4.018 0.121 RESID 173 (Q): C 178.195 178.195 178.300 -0.105 RESID 173 (Q): CA 58.251 58.251 59.136 -0.885 RESID 173 (Q): CB 28.396 28.396 28.931 -0.535 RESID 173 (Q): H 8.105 8.105 8.076 0.029 RESID 174 (L): N 121.000 121.000 116.717 4.283 RESID 174 (L): HA 4.192 4.192 4.116 0.076 RESID 174 (L): C 178.972 178.972 178.694 0.278 RESID 174 (L): CA 57.313 57.313 58.001 -0.688 RESID 174 (L): CB 41.732 41.732 41.218 0.514 RESID 174 (L): H 7.902 7.902 8.199 -0.297 RESID 175 (R): N 120.354 120.354 119.358 0.996 RESID 175 (R): HA 4.046 4.046 4.042 0.004 RESID 175 (R): C 178.177 178.177 178.198 -0.021 RESID 175 (R): CA 59.182 59.182 59.163 0.019 RESID 175 (R): CB 30.196 30.196 29.394 0.802 RESID 175 (R): H 8.017 8.017 8.130 -0.113 RESID 176 (E): N 119.101 119.101 120.774 -1.673 RESID 176 (E): HA 4.052 4.052 4.054 -0.002 RESID 176 (E): C 178.802 178.802 178.968 -0.166 RESID 176 (E): CA 59.222 59.222 59.565 -0.342 RESID 176 (E): CB 29.694 29.694 29.302 0.392 RESID 176 (E): H 8.152 8.152 8.124 0.028 RESID 177 (E): N 120.381 120.381 118.230 2.151 RESID 177 (E): HA 4.113 4.113 4.113 -0.000 RESID 177 (E): C 178.559 178.559 179.243 -0.684 RESID 177 (E): CA 59.010 59.010 59.128 -0.118 RESID 177 (E): CB 29.498 29.498 29.474 0.024 RESID 177 (E): H 8.151 8.151 7.850 0.301 RESID 178 (R): N 120.072 120.072 118.768 1.304 RESID 178 (R): HA 4.098 4.098 4.556 -0.458 RESID 178 (R): C 178.709 178.709 178.832 -0.123 RESID 178 (R): CA 58.744 58.744 58.654 0.090 RESID 178 (R): CB 30.053 30.053 30.163 -0.110 RESID 178 (R): H 8.146 8.146 8.001 0.145 RESID 179 (L): N 120.072 120.072 121.135 -1.063 RESID 179 (L): HA 4.179 4.179 4.191 -0.012 RESID 179 (L): C 179.370 179.370 178.847 0.523 RESID 179 (L): CA 57.361 57.361 57.740 -0.379 RESID 179 (L): CB 41.831 41.831 41.143 0.688 RESID 179 (L): H 8.077 8.077 8.778 -0.701 RESID 180 (R): N 120.674 120.674 118.531 2.143 RESID 180 (R): HA 4.155 4.155 4.012 0.143 RESID 180 (R): C 178.207 178.207 178.670 -0.463 RESID 180 (R): CA 58.602 58.602 59.355 -0.753 RESID 180 (R): CB 30.157 30.157 29.837 0.320 RESID 180 (R): H 8.008 8.008 8.061 -0.053 RESID 181 (Q): N 118.966 118.966 119.091 -0.125 RESID 181 (Q): HA 4.139 4.139 4.057 0.082 RESID 181 (Q): C 177.701 177.701 178.388 -0.687 RESID 181 (Q): CA 57.785 57.785 58.575 -0.790 RESID 181 (Q): CB 28.721 28.721 28.151 0.570 RESID 181 (Q): H 8.136 8.136 7.783 0.353 RESID 182 (Y): N 120.072 120.072 121.745 -1.673 RESID 182 (Y): HA 4.417 4.417 4.095 0.322 RESID 182 (Y): C 176.843 176.843 177.928 -1.085 RESID 182 (Y): CA 59.480 59.480 62.091 -2.611 RESID 182 (Y): CB 38.383 38.383 38.185 0.197 RESID 182 (Y): H 8.099 8.099 8.075 0.024 RESID 183 (A): N 123.052 123.052 119.981 3.071 RESID 183 (A): HA 4.164 4.164 4.045 0.119 RESID 183 (A): C 179.081 179.081 179.529 -0.448 RESID 183 (A): CA 53.922 53.922 55.299 -1.377 RESID 183 (A): CB 18.804 18.804 18.003 0.801 RESID 183 (A): H 8.037 8.037 8.655 -0.618 RESID 184 (E): N 118.966 118.966 118.837 0.129 RESID 184 (E): HA 4.156 4.156 4.194 -0.038 RESID 184 (E): C 177.572 177.572 178.398 -0.826 RESID 184 (E): CA 57.776 57.776 58.259 -0.483 RESID 184 (E): CB 30.150 30.150 29.594 0.556 RESID 184 (E): H 8.136 8.136 7.751 0.385 RESID 185 (K): N 120.744 120.744 118.325 2.419 RESID 185 (K): HA 4.189 4.189 4.107 0.082 RESID 185 (K): C 177.477 177.477 177.960 -0.483 RESID 185 (K): CA 57.414 57.414 58.029 -0.615 RESID 185 (K): CB 32.608 32.608 32.730 -0.122 RESID 185 (K): H 8.023 8.023 8.067 -0.044 RESID 186 (K): N 120.744 120.744 118.607 2.137 RESID 186 (K): HA 4.194 4.194 4.395 -0.201 RESID 186 (K): C 176.657 176.657 176.284 0.373 RESID 186 (K): CA 56.410 56.410 55.277 1.133 RESID 186 (K): CB 32.657 32.657 33.477 -0.820 RESID 186 (K): H 8.012 8.012 8.072 -0.060 RESID 187 (A): N 123.690 123.690 121.623 2.067 RESID 187 (A): HA 4.281 4.281 4.523 -0.242 RESID 187 (A): C 177.645 177.645 176.757 0.888 RESID 187 (A): CA 52.582 52.582 50.900 1.682 RESID 187 (A): CB 19.211 19.211 20.576 -1.365 RESID 187 (A): H 7.979 7.979 8.126 -0.147 RESID 188 (K): N 120.485 120.485 119.978 0.507 RESID 188 (K): HA 4.265 4.265 4.330 -0.065 RESID 188 (K): C 176.389 176.389 176.210 0.179 RESID 188 (K): CA 56.275 56.275 55.073 1.202 RESID 188 (K): CB 33.110 33.110 31.544 1.566 RESID 188 (K): H 8.086 8.086 8.400 -0.314 RESID 189 (K): N 124.374 124.374 125.906 -1.532 RESID 189 (K): HA 4.595 4.595 4.243 0.352 RESID 189 (K): C 174.474 174.474 175.704 -1.230 RESID 189 (K): CA 54.310 54.310 56.101 -1.791 RESID 189 (K): CB 32.584 32.584 32.146 0.438 RESID 189 (K): H 8.282 8.282 8.401 -0.119 RESID 190 (P): HA 4.375 4.375 4.517 -0.142 RESID 190 (P): C 176.336 176.336 175.883 0.453 RESID 190 (P): CA 63.022 63.022 62.734 0.288 RESID 190 (P): CB 32.209 32.209 31.987 0.222 RESID 191 (A): N 125.222 125.222 124.224 0.998 RESID 191 (A): HA 4.343 4.343 4.486 -0.143 RESID 191 (A): C 176.606 176.606 176.513 0.093 RESID 191 (A): CA 52.358 52.358 51.729 0.629 RESID 191 (A): CB 19.169 19.169 17.675 1.494 RESID 191 (A): H 8.379 8.379 8.445 -0.066 N HA C CA CB H RESID 151 (G): -1.492 ----- 1.247 0.185 ----- 0.454 RESID 152 (S): -1.581 -0.244 -0.635 1.339 -0.408 -0.042 RESID 153 (E): 0.324 0.034 -1.647 -1.831 0.261 -0.025 RESID 154 (D): 1.271 0.011 -2.215 -2.747 0.651 -0.216 RESID 155 (D): 3.044 0.117 -0.469 -1.342 0.321 -0.077 RESID 156 (D): 1.765 0.083 -0.310 -1.336 -0.800 0.365 RESID 157 (I): -0.961 -0.151 1.636 1.341 0.215 0.124 RESID 158 (D): -2.795 0.281 1.059 0.478 -0.928 -0.214 RESID 159 (L): 4.626 -0.392 0.716 1.678 0.340 0.287 RESID 160 (F): -1.318 -0.084 -1.374 0.164 0.944 -0.320 RESID 161 (G): 1.647 ----- 0.513 1.265 ----- -0.127 RESID 162 (S): -1.551 -0.074 -1.040 0.875 -0.243 0.415 RESID 163 (D): 1.236 0.170 -1.428 -2.977 0.441 -0.399 RESID 164 (N): 2.085 0.237 -0.858 -1.319 1.251 -0.232 RESID 165 (E): 1.245 -0.323 0.205 2.518 0.448 0.592 RESID 166 (E): 1.589 0.282 -0.703 -2.003 1.171 0.760 RESID 167 (E): 2.468 0.044 -0.263 -0.694 0.882 -0.008 RESID 168 (D): 0.969 -0.294 1.522 0.814 1.303 0.530 RESID 169 (K): 0.760 0.154 0.596 -1.555 -0.364 0.859 RESID 170 (E): 1.522 0.058 -0.245 -0.810 1.602 -0.394 RESID 171 (A): 0.752 -0.029 0.670 0.132 0.750 0.100 RESID 172 (A): 0.709 0.181 0.582 -0.056 0.256 0.593 RESID 173 (Q): -1.302 0.121 -0.105 -0.885 -0.535 0.029 RESID 174 (L): 4.283 0.076 0.278 -0.688 0.514 -0.297 RESID 175 (R): 0.996 0.004 -0.021 0.019 0.802 -0.113 RESID 176 (E): -1.673 -0.002 -0.166 -0.342 0.392 0.028 RESID 177 (E): 2.151 -0.000 -0.684 -0.118 0.024 0.301 RESID 178 (R): 1.304 -0.458 -0.123 0.090 -0.110 0.145 RESID 179 (L): -1.063 -0.012 0.523 -0.379 0.688 -0.701 RESID 180 (R): 2.143 0.143 -0.463 -0.753 0.320 -0.053 RESID 181 (Q): -0.125 0.082 -0.687 -0.790 0.570 0.353 RESID 182 (Y): -1.673 0.322 -1.085 -2.611 0.197 0.024 RESID 183 (A): 3.071 0.119 -0.448 -1.377 0.801 -0.618 RESID 184 (E): 0.129 -0.038 -0.826 -0.483 0.556 0.385 RESID 185 (K): 2.419 0.082 -0.483 -0.615 -0.122 -0.044 RESID 186 (K): 2.137 -0.201 0.373 1.133 -0.820 -0.060 RESID 187 (A): 2.067 -0.242 0.888 1.682 -1.365 -0.147 RESID 188 (K): 0.507 -0.065 0.179 1.202 1.566 -0.314 RESID 189 (K): -1.532 0.352 -1.230 -1.791 0.438 -0.119 RESID 190 (P): ----- -0.142 0.453 0.288 0.222 ----- RESID 191 (A): 0.998 -0.143 0.093 0.629 1.494 -0.066 DATA CS_STAT_INFO N RMS: 1.892 ppm Count: 40 Average Difference: -0.779 +/- 1.746 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 44 Average Difference: -0.006 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 42 Average Difference: 0.117 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 42 Average Difference: 0.257 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 0.771 ppm Count: 40 Average Difference: -0.362 +/- 0.690 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 40 Average Difference: -0.044 +/- 0.356 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.579 -0.104 RESID 150 (P): C 177.572 177.572 176.230 1.342 RESID 150 (P): CA 63.520 63.520 62.946 0.574 RESID 150 (P): CB 32.192 32.192 32.408 -0.216 RESID 151 (G): N 111.146 111.146 105.448 5.698 RESID 151 (G): C 174.366 174.366 175.406 -1.040 RESID 151 (G): CA 45.238 45.238 45.739 -0.501 RESID 151 (G): H 8.773 8.773 8.325 0.448 RESID 152 (S): N 115.871 115.871 117.028 -1.157 RESID 152 (S): HA 4.518 4.518 4.359 0.159 RESID 152 (S): C 174.355 174.355 175.606 -1.251 RESID 152 (S): CA 58.311 58.311 60.227 -1.916 RESID 152 (S): CB 64.010 64.010 62.939 1.071 RESID 152 (S): H 8.244 8.244 8.485 -0.241 RESID 153 (E): N 122.647 122.647 119.864 2.783 RESID 153 (E): HA 4.309 4.309 4.206 0.103 RESID 153 (E): C 176.497 176.497 176.761 -0.264 RESID 153 (E): CA 57.108 57.108 58.309 -1.201 RESID 153 (E): CB 29.866 29.866 28.893 0.973 RESID 153 (E): H 8.722 8.722 8.543 0.179 RESID 154 (D): N 120.260 120.260 119.814 0.446 RESID 154 (D): HA 4.595 4.595 4.577 0.018 RESID 154 (D): C 176.055 176.055 176.645 -0.590 RESID 154 (D): CA 54.642 54.642 56.530 -1.888 RESID 154 (D): CB 41.253 41.253 42.385 -1.132 RESID 154 (D): H 8.261 8.261 7.988 0.273 RESID 155 (D): N 120.395 120.395 118.300 2.095 RESID 155 (D): HA 4.556 4.556 4.574 -0.018 RESID 155 (D): C 176.137 176.137 177.177 -1.040 RESID 155 (D): CA 54.657 54.657 55.718 -1.061 RESID 155 (D): CB 41.368 41.368 41.578 -0.210 RESID 155 (D): H 8.160 8.160 7.797 0.363 RESID 156 (D): N 120.612 120.612 120.242 0.370 RESID 156 (D): HA 4.606 4.606 4.515 0.091 RESID 156 (D): C 176.250 176.250 176.928 -0.678 RESID 156 (D): CA 54.579 54.579 55.413 -0.834 RESID 156 (D): CB 41.160 41.160 42.134 -0.974 RESID 156 (D): H 8.282 8.282 7.835 0.447 RESID 157 (I): N 120.493 120.493 122.421 -1.928 RESID 157 (I): HA 4.100 4.100 3.966 0.134 RESID 157 (I): C 175.970 175.970 175.397 0.573 RESID 157 (I): CA 61.583 61.583 62.029 -0.446 RESID 157 (I): CB 39.023 39.023 37.861 1.162 RESID 157 (I): H 7.922 7.922 7.920 0.002 RESID 158 (D): N 123.940 123.940 127.317 -3.377 RESID 158 (D): HA 4.580 4.580 4.675 -0.095 RESID 158 (D): C 176.389 176.389 175.490 0.899 RESID 158 (D): CA 54.353 54.353 53.869 0.484 RESID 158 (D): CB 41.060 41.060 41.475 -0.415 RESID 158 (D): H 8.370 8.370 8.420 -0.050 RESID 159 (L): N 123.021 123.021 124.465 -1.444 RESID 159 (L): HA 4.186 4.186 4.392 -0.206 RESID 159 (L): C 177.473 177.473 176.310 1.163 RESID 159 (L): CA 55.464 55.464 55.124 0.340 RESID 159 (L): CB 42.252 42.252 43.130 -0.878 RESID 159 (L): H 8.096 8.096 8.596 -0.500 RESID 160 (F): N 119.552 119.552 118.332 1.220 RESID 160 (F): HA 4.608 4.608 4.324 0.284 RESID 160 (F): C 176.533 176.533 176.031 0.502 RESID 160 (F): CA 58.000 58.000 58.300 -0.300 RESID 160 (F): CB 39.456 39.456 38.363 1.093 RESID 160 (F): H 8.203 8.203 7.923 0.280 RESID 161 (G): N 110.203 110.203 111.997 -1.794 RESID 161 (G): C 174.239 174.239 173.302 0.937 RESID 161 (G): CA 45.527 45.527 44.893 0.634 RESID 161 (G): H 8.252 8.252 8.929 -0.677 RESID 162 (S): N 115.612 115.612 113.719 1.893 RESID 162 (S): HA 4.484 4.484 4.739 -0.255 RESID 162 (S): C 174.400 174.400 174.008 0.392 RESID 162 (S): CA 58.337 58.337 58.033 0.304 RESID 162 (S): CB 64.000 64.000 63.178 0.822 RESID 162 (S): H 8.264 8.264 8.205 0.059 RESID 163 (D): N 122.150 122.150 122.393 -0.243 RESID 163 (D): HA 4.613 4.613 4.519 0.094 RESID 163 (D): C 175.973 175.973 177.254 -1.281 RESID 163 (D): CA 54.519 54.519 55.237 -0.718 RESID 163 (D): CB 41.059 41.059 40.569 0.490 RESID 163 (D): H 8.506 8.506 8.300 0.206 RESID 164 (N): N 118.768 118.768 118.652 0.116 RESID 164 (N): HA 4.708 4.708 4.595 0.113 RESID 164 (N): C 175.298 175.298 174.694 0.604 RESID 164 (N): CA 53.462 53.462 54.389 -0.927 RESID 164 (N): CB 39.187 39.187 39.495 -0.308 RESID 164 (N): H 8.341 8.341 8.166 0.175 RESID 165 (E): N 121.525 121.525 119.142 2.383 RESID 165 (E): HA 4.244 4.244 4.532 -0.287 RESID 165 (E): C 176.804 176.804 175.183 1.621 RESID 165 (E): CA 57.136 57.136 55.887 1.249 RESID 165 (E): CB 30.211 30.211 30.893 -0.682 RESID 165 (E): H 8.458 8.458 8.178 0.280 RESID 166 (E): N 121.285 121.285 125.286 -4.001 RESID 166 (E): HA 4.244 4.244 4.273 -0.029 RESID 166 (E): C 176.781 176.781 177.033 -0.252 RESID 166 (E): CA 57.164 57.164 57.696 -0.531 RESID 166 (E): CB 30.407 30.407 29.763 0.644 RESID 166 (E): H 8.410 8.410 8.719 -0.309 RESID 167 (E): N 122.026 122.026 120.691 1.335 RESID 167 (E): HA 4.217 4.217 4.360 -0.143 RESID 167 (E): C 176.497 176.497 176.442 0.055 RESID 167 (E): CA 57.187 57.187 56.871 0.316 RESID 167 (E): CB 30.503 30.503 30.517 -0.014 RESID 167 (E): H 8.351 8.351 8.108 0.243 RESID 168 (D): N 121.951 121.951 115.294 6.657 RESID 168 (D): HA 4.616 4.616 4.707 -0.091 RESID 168 (D): C 176.884 176.884 175.705 1.179 RESID 168 (D): CA 54.304 54.304 53.258 1.046 RESID 168 (D): CB 41.363 41.363 42.741 -1.378 RESID 168 (D): H 8.374 8.374 7.832 0.542 RESID 169 (K): N 123.159 123.159 122.311 0.848 RESID 169 (K): HA 4.139 4.139 4.027 0.112 RESID 169 (K): C 178.304 178.304 178.083 0.221 RESID 169 (K): CA 58.378 58.378 59.334 -0.956 RESID 169 (K): CB 32.556 32.556 32.801 -0.245 RESID 169 (K): H 8.409 8.409 8.779 -0.370 RESID 170 (E): N 120.488 120.488 118.167 2.321 RESID 170 (E): HA 4.139 4.139 4.294 -0.155 RESID 170 (E): C 178.106 178.106 177.965 0.141 RESID 170 (E): CA 58.308 58.308 58.899 -0.591 RESID 170 (E): CB 29.525 29.525 29.308 0.217 RESID 170 (E): H 8.351 8.351 8.684 -0.333 RESID 171 (A): N 123.572 123.572 121.756 1.816 RESID 171 (A): HA 4.148 4.148 4.108 0.040 RESID 171 (A): C 180.020 180.020 179.307 0.713 RESID 171 (A): CA 54.356 54.356 54.322 0.034 RESID 171 (A): CB 18.497 18.497 18.320 0.176 RESID 171 (A): H 8.124 8.124 7.849 0.275 RESID 172 (A): N 121.868 121.868 121.701 0.167 RESID 172 (A): HA 4.113 4.113 3.957 0.156 RESID 172 (A): C 179.771 179.771 179.236 0.535 RESID 172 (A): CA 54.755 54.755 54.914 -0.159 RESID 172 (A): CB 18.408 18.408 18.022 0.386 RESID 172 (A): H 8.261 8.261 8.237 0.024 RESID 173 (Q): N 118.333 118.333 119.751 -1.418 RESID 173 (Q): HA 4.139 4.139 3.954 0.185 RESID 173 (Q): C 178.195 178.195 178.212 -0.017 RESID 173 (Q): CA 58.251 58.251 59.187 -0.936 RESID 173 (Q): CB 28.396 28.396 28.734 -0.338 RESID 173 (Q): H 8.105 8.105 8.247 -0.142 RESID 174 (L): N 121.000 121.000 114.985 6.015 RESID 174 (L): HA 4.192 4.192 4.272 -0.080 RESID 174 (L): C 178.972 178.972 179.086 -0.114 RESID 174 (L): CA 57.313 57.313 57.968 -0.655 RESID 174 (L): CB 41.732 41.732 41.132 0.600 RESID 174 (L): H 7.902 7.902 7.643 0.259 RESID 175 (R): N 120.354 120.354 119.298 1.056 RESID 175 (R): HA 4.046 4.046 4.133 -0.087 RESID 175 (R): C 178.177 178.177 178.698 -0.521 RESID 175 (R): CA 59.182 59.182 58.267 0.915 RESID 175 (R): CB 30.196 30.196 29.066 1.131 RESID 175 (R): H 8.017 8.017 7.317 0.700 RESID 176 (E): N 119.101 119.101 120.533 -1.432 RESID 176 (E): HA 4.052 4.052 4.081 -0.029 RESID 176 (E): C 178.802 178.802 178.972 -0.170 RESID 176 (E): CA 59.222 59.222 59.519 -0.297 RESID 176 (E): CB 29.694 29.694 29.579 0.115 RESID 176 (E): H 8.152 8.152 8.673 -0.521 RESID 177 (E): N 120.381 120.381 117.928 2.453 RESID 177 (E): HA 4.113 4.113 4.044 0.069 RESID 177 (E): C 178.559 178.559 179.010 -0.451 RESID 177 (E): CA 59.010 59.010 59.065 -0.055 RESID 177 (E): CB 29.498 29.498 29.542 -0.044 RESID 177 (E): H 8.151 8.151 8.496 -0.345 RESID 178 (R): N 120.072 120.072 119.060 1.012 RESID 178 (R): HA 4.098 4.098 4.172 -0.074 RESID 178 (R): C 178.709 178.709 178.604 0.105 RESID 178 (R): CA 58.744 58.744 58.759 -0.015 RESID 178 (R): CB 30.053 30.053 29.759 0.294 RESID 178 (R): H 8.146 8.146 7.579 0.567 RESID 179 (L): N 120.072 120.072 120.316 -0.244 RESID 179 (L): HA 4.179 4.179 4.035 0.144 RESID 179 (L): C 179.370 179.370 179.250 0.120 RESID 179 (L): CA 57.361 57.361 57.762 -0.401 RESID 179 (L): CB 41.831 41.831 41.239 0.592 RESID 179 (L): H 8.077 8.077 7.961 0.116 RESID 180 (R): N 120.674 120.674 119.184 1.490 RESID 180 (R): HA 4.155 4.155 3.927 0.228 RESID 180 (R): C 178.207 178.207 178.714 -0.507 RESID 180 (R): CA 58.602 58.602 60.419 -1.817 RESID 180 (R): CB 30.157 30.157 29.998 0.159 RESID 180 (R): H 8.008 8.008 7.814 0.194 RESID 181 (Q): N 118.966 118.966 118.565 0.401 RESID 181 (Q): HA 4.139 4.139 4.093 0.046 RESID 181 (Q): C 177.701 177.701 178.528 -0.827 RESID 181 (Q): CA 57.785 57.785 58.179 -0.395 RESID 181 (Q): CB 28.721 28.721 27.642 1.079 RESID 181 (Q): H 8.136 8.136 7.852 0.284 RESID 182 (Y): N 120.072 120.072 122.689 -2.617 RESID 182 (Y): HA 4.417 4.417 4.102 0.315 RESID 182 (Y): C 176.843 176.843 176.275 0.568 RESID 182 (Y): CA 59.480 59.480 61.031 -1.551 RESID 182 (Y): CB 38.383 38.383 38.430 -0.047 RESID 182 (Y): H 8.099 8.099 7.965 0.134 RESID 183 (A): N 123.052 123.052 119.047 4.005 RESID 183 (A): HA 4.164 4.164 3.929 0.235 RESID 183 (A): C 179.081 179.081 180.036 -0.955 RESID 183 (A): CA 53.922 53.922 54.067 -0.145 RESID 183 (A): CB 18.804 18.804 18.592 0.212 RESID 183 (A): H 8.037 8.037 8.318 -0.281 RESID 184 (E): N 118.966 118.966 120.155 -1.189 RESID 184 (E): HA 4.156 4.156 4.059 0.097 RESID 184 (E): C 177.572 177.572 178.215 -0.643 RESID 184 (E): CA 57.776 57.776 59.040 -1.264 RESID 184 (E): CB 30.150 30.150 29.825 0.325 RESID 184 (E): H 8.136 8.136 8.462 -0.326 RESID 185 (K): N 120.744 120.744 115.534 5.210 RESID 185 (K): HA 4.189 4.189 4.383 -0.194 RESID 185 (K): C 177.477 177.477 175.402 2.075 RESID 185 (K): CA 57.414 57.414 55.348 2.066 RESID 185 (K): CB 32.608 32.608 33.111 -0.503 RESID 185 (K): H 8.023 8.023 7.547 0.476 RESID 186 (K): N 120.744 120.744 122.003 -1.259 RESID 186 (K): HA 4.194 4.194 4.056 0.138 RESID 186 (K): C 176.657 176.657 175.086 1.571 RESID 186 (K): CA 56.410 56.410 55.807 0.603 RESID 186 (K): CB 32.657 32.657 31.247 1.410 RESID 186 (K): H 8.012 8.012 7.292 0.720 RESID 187 (A): N 123.690 123.690 128.142 -4.452 RESID 187 (A): HA 4.281 4.281 4.579 -0.298 RESID 187 (A): C 177.645 177.645 175.782 1.863 RESID 187 (A): CA 52.582 52.582 50.925 1.657 RESID 187 (A): CB 19.211 19.211 20.930 -1.719 RESID 187 (A): H 7.979 7.979 7.852 0.127 RESID 188 (K): N 120.485 120.485 120.931 -0.446 RESID 188 (K): HA 4.265 4.265 4.136 0.129 RESID 188 (K): C 176.389 176.389 176.379 0.010 RESID 188 (K): CA 56.275 56.275 57.190 -0.915 RESID 188 (K): CB 33.110 33.110 31.831 1.279 RESID 188 (K): H 8.086 8.086 8.301 -0.215 RESID 189 (K): N 124.374 124.374 122.493 1.881 RESID 189 (K): HA 4.595 4.595 4.079 0.516 RESID 189 (K): C 174.474 174.474 174.718 -0.244 RESID 189 (K): CA 54.310 54.310 56.262 -1.952 RESID 189 (K): CB 32.584 32.584 30.516 2.068 RESID 189 (K): H 8.282 8.282 8.548 -0.266 RESID 190 (P): HA 4.375 4.375 4.348 0.027 RESID 190 (P): C 176.336 176.336 176.413 -0.077 RESID 190 (P): CA 63.022 63.022 63.613 -0.591 RESID 190 (P): CB 32.209 32.209 32.413 -0.204 RESID 191 (A): N 125.222 125.222 121.323 3.899 RESID 191 (A): HA 4.343 4.343 4.539 -0.196 RESID 191 (A): C 176.606 176.606 175.898 0.708 RESID 191 (A): CA 52.358 52.358 51.529 0.829 RESID 191 (A): CB 19.169 19.169 19.880 -0.710 RESID 191 (A): H 8.379 8.379 7.671 0.708 N HA C CA CB H RESID 151 (G): 5.698 ----- -1.040 -0.501 ----- 0.448 RESID 152 (S): -1.157 0.159 -1.251 -1.916 1.071 -0.241 RESID 153 (E): 2.783 0.103 -0.264 -1.201 0.973 0.179 RESID 154 (D): 0.446 0.018 -0.590 -1.888 -1.132 0.273 RESID 155 (D): 2.095 -0.018 -1.040 -1.061 -0.210 0.363 RESID 156 (D): 0.370 0.091 -0.678 -0.834 -0.974 0.447 RESID 157 (I): -1.928 0.134 0.573 -0.446 1.162 0.002 RESID 158 (D): -3.377 -0.095 0.899 0.484 -0.415 -0.050 RESID 159 (L): -1.444 -0.206 1.163 0.340 -0.878 -0.500 RESID 160 (F): 1.220 0.284 0.502 -0.300 1.093 0.280 RESID 161 (G): -1.794 ----- 0.937 0.634 ----- -0.677 RESID 162 (S): 1.893 -0.255 0.392 0.304 0.822 0.059 RESID 163 (D): -0.243 0.094 -1.281 -0.718 0.490 0.206 RESID 164 (N): 0.116 0.113 0.604 -0.927 -0.308 0.175 RESID 165 (E): 2.383 -0.287 1.621 1.249 -0.682 0.280 RESID 166 (E): -4.001 -0.029 -0.252 -0.531 0.644 -0.309 RESID 167 (E): 1.335 -0.143 0.055 0.316 -0.014 0.243 RESID 168 (D): 6.657 -0.091 1.179 1.046 -1.378 0.542 RESID 169 (K): 0.848 0.112 0.221 -0.956 -0.245 -0.370 RESID 170 (E): 2.321 -0.155 0.141 -0.591 0.217 -0.333 RESID 171 (A): 1.816 0.040 0.713 0.034 0.176 0.275 RESID 172 (A): 0.167 0.156 0.535 -0.159 0.386 0.024 RESID 173 (Q): -1.418 0.185 -0.017 -0.936 -0.338 -0.142 RESID 174 (L): 6.015 -0.080 -0.114 -0.655 0.600 0.259 RESID 175 (R): 1.056 -0.087 -0.521 0.915 1.131 0.700 RESID 176 (E): -1.432 -0.029 -0.170 -0.297 0.115 -0.521 RESID 177 (E): 2.453 0.069 -0.451 -0.055 -0.044 -0.345 RESID 178 (R): 1.012 -0.074 0.105 -0.015 0.294 0.567 RESID 179 (L): -0.244 0.144 0.120 -0.401 0.592 0.116 RESID 180 (R): 1.490 0.228 -0.507 -1.817 0.159 0.194 RESID 181 (Q): 0.401 0.046 -0.827 -0.395 1.079 0.284 RESID 182 (Y): -2.617 0.315 0.568 -1.551 -0.047 0.134 RESID 183 (A): 4.005 0.235 -0.955 -0.145 0.212 -0.281 RESID 184 (E): -1.189 0.097 -0.643 -1.264 0.325 -0.326 RESID 185 (K): 5.210 -0.194 2.075 2.066 -0.503 0.476 RESID 186 (K): -1.259 0.138 1.571 0.603 1.410 0.720 RESID 187 (A): -4.452 -0.298 1.863 1.657 -1.719 0.127 RESID 188 (K): -0.446 0.129 0.010 -0.915 1.279 -0.215 RESID 189 (K): 1.881 0.516 -0.244 -1.952 2.068 -0.266 RESID 190 (P): ----- 0.027 -0.077 -0.591 -0.204 ----- RESID 191 (A): 3.899 -0.196 0.708 0.829 -0.710 0.708 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 40 Average Difference: -0.764 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 44 Average Difference: -0.049 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 42 Average Difference: -0.166 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 42 Average Difference: 0.285 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.824 ppm Count: 40 Average Difference: -0.157 +/- 0.820 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 40 Average Difference: -0.088 +/- 0.362 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.637 -0.162 RESID 150 (P): C 177.572 177.572 176.558 1.014 RESID 150 (P): CA 63.520 63.520 62.466 1.054 RESID 150 (P): CB 32.192 32.192 32.425 -0.233 RESID 151 (G): N 111.146 111.146 111.911 -0.765 RESID 151 (G): C 174.366 174.366 175.381 -1.015 RESID 151 (G): CA 45.238 45.238 45.082 0.156 RESID 151 (G): H 8.773 8.773 8.156 0.617 RESID 152 (S): N 115.871 115.871 120.060 -4.189 RESID 152 (S): HA 4.518 4.518 4.120 0.398 RESID 152 (S): C 174.355 174.355 176.613 -2.258 RESID 152 (S): CA 58.311 58.311 62.091 -3.780 RESID 152 (S): CB 64.010 64.010 63.158 0.852 RESID 152 (S): H 8.244 8.244 8.754 -0.510 RESID 153 (E): N 122.647 122.647 121.296 1.351 RESID 153 (E): HA 4.309 4.309 4.063 0.246 RESID 153 (E): C 176.497 176.497 178.640 -2.143 RESID 153 (E): CA 57.108 57.108 59.556 -2.448 RESID 153 (E): CB 29.866 29.866 29.062 0.803 RESID 153 (E): H 8.722 8.722 8.527 0.195 RESID 154 (D): N 120.260 120.260 120.127 0.133 RESID 154 (D): HA 4.595 4.595 4.338 0.257 RESID 154 (D): C 176.055 176.055 177.867 -1.812 RESID 154 (D): CA 54.642 54.642 57.440 -2.798 RESID 154 (D): CB 41.253 41.253 40.695 0.558 RESID 154 (D): H 8.261 8.261 8.244 0.017 RESID 155 (D): N 120.395 120.395 119.139 1.256 RESID 155 (D): HA 4.556 4.556 4.472 0.084 RESID 155 (D): C 176.137 176.137 178.106 -1.969 RESID 155 (D): CA 54.657 54.657 56.905 -2.248 RESID 155 (D): CB 41.368 41.368 41.363 0.005 RESID 155 (D): H 8.160 8.160 8.009 0.151 RESID 156 (D): N 120.612 120.612 118.265 2.347 RESID 156 (D): HA 4.606 4.606 4.704 -0.098 RESID 156 (D): C 176.250 176.250 177.114 -0.864 RESID 156 (D): CA 54.579 54.579 55.308 -0.729 RESID 156 (D): CB 41.160 41.160 42.269 -1.109 RESID 156 (D): H 8.282 8.282 7.744 0.538 RESID 157 (I): N 120.493 120.493 121.479 -0.986 RESID 157 (I): HA 4.100 4.100 4.091 0.009 RESID 157 (I): C 175.970 175.970 175.326 0.644 RESID 157 (I): CA 61.583 61.583 60.782 0.801 RESID 157 (I): CB 39.023 39.023 35.504 3.519 RESID 157 (I): H 7.922 7.922 7.726 0.196 RESID 158 (D): N 123.940 123.940 127.927 -3.987 RESID 158 (D): HA 4.580 4.580 4.933 -0.353 RESID 158 (D): C 176.389 176.389 174.704 1.685 RESID 158 (D): CA 54.353 54.353 53.778 0.575 RESID 158 (D): CB 41.060 41.060 43.010 -1.950 RESID 158 (D): H 8.370 8.370 8.052 0.318 RESID 159 (L): N 123.021 123.021 124.639 -1.618 RESID 159 (L): HA 4.186 4.186 4.476 -0.290 RESID 159 (L): C 177.473 177.473 175.025 2.448 RESID 159 (L): CA 55.464 55.464 54.640 0.824 RESID 159 (L): CB 42.252 42.252 41.976 0.276 RESID 159 (L): H 8.096 8.096 8.278 -0.182 RESID 160 (F): N 119.552 119.552 117.593 1.959 RESID 160 (F): HA 4.608 4.608 4.772 -0.164 RESID 160 (F): C 176.533 176.533 177.140 -0.607 RESID 160 (F): CA 58.000 58.000 58.554 -0.554 RESID 160 (F): CB 39.456 39.456 40.453 -0.997 RESID 160 (F): H 8.203 8.203 8.769 -0.566 RESID 161 (G): N 110.203 110.203 108.319 1.884 RESID 161 (G): C 174.239 174.239 175.941 -1.702 RESID 161 (G): CA 45.527 45.527 47.317 -1.790 RESID 161 (G): H 8.252 8.252 9.197 -0.945 RESID 162 (S): N 115.612 115.612 113.820 1.792 RESID 162 (S): HA 4.484 4.484 4.378 0.106 RESID 162 (S): C 174.400 174.400 174.202 0.198 RESID 162 (S): CA 58.337 58.337 59.962 -1.625 RESID 162 (S): CB 64.000 64.000 63.039 0.961 RESID 162 (S): H 8.264 8.264 8.052 0.212 RESID 163 (D): N 122.150 122.150 120.027 2.123 RESID 163 (D): HA 4.613 4.613 4.391 0.222 RESID 163 (D): C 175.973 175.973 177.451 -1.478 RESID 163 (D): CA 54.519 54.519 56.695 -2.176 RESID 163 (D): CB 41.059 41.059 40.976 0.083 RESID 163 (D): H 8.506 8.506 8.300 0.206 RESID 164 (N): N 118.768 118.768 117.456 1.312 RESID 164 (N): HA 4.708 4.708 4.591 0.117 RESID 164 (N): C 175.298 175.298 175.501 -0.203 RESID 164 (N): CA 53.462 53.462 54.987 -1.525 RESID 164 (N): CB 39.187 39.187 39.273 -0.086 RESID 164 (N): H 8.341 8.341 7.850 0.491 RESID 165 (E): N 121.525 121.525 118.426 3.099 RESID 165 (E): HA 4.244 4.244 4.541 -0.297 RESID 165 (E): C 176.804 176.804 174.777 2.027 RESID 165 (E): CA 57.136 57.136 55.496 1.640 RESID 165 (E): CB 30.211 30.211 29.987 0.224 RESID 165 (E): H 8.458 8.458 8.368 0.090 RESID 166 (E): N 121.285 121.285 126.495 -5.210 RESID 166 (E): HA 4.244 4.244 4.208 0.036 RESID 166 (E): C 176.781 176.781 177.419 -0.638 RESID 166 (E): CA 57.164 57.164 57.907 -0.743 RESID 166 (E): CB 30.407 30.407 29.333 1.074 RESID 166 (E): H 8.410 8.410 8.876 -0.466 RESID 167 (E): N 122.026 122.026 120.114 1.912 RESID 167 (E): HA 4.217 4.217 4.145 0.072 RESID 167 (E): C 176.497 176.497 176.132 0.365 RESID 167 (E): CA 57.187 57.187 57.792 -0.605 RESID 167 (E): CB 30.503 30.503 30.222 0.281 RESID 167 (E): H 8.351 8.351 7.761 0.590 RESID 168 (D): N 121.951 121.951 119.100 2.851 RESID 168 (D): HA 4.616 4.616 4.582 0.034 RESID 168 (D): C 176.884 176.884 176.490 0.394 RESID 168 (D): CA 54.304 54.304 53.861 0.443 RESID 168 (D): CB 41.363 41.363 40.415 0.948 RESID 168 (D): H 8.374 8.374 8.221 0.153 RESID 169 (K): N 123.159 123.159 127.838 -4.679 RESID 169 (K): HA 4.139 4.139 3.886 0.253 RESID 169 (K): C 178.304 178.304 178.093 0.211 RESID 169 (K): CA 58.378 58.378 59.708 -1.330 RESID 169 (K): CB 32.556 32.556 32.680 -0.124 RESID 169 (K): H 8.409 8.409 8.133 0.276 RESID 170 (E): N 120.488 120.488 117.706 2.782 RESID 170 (E): HA 4.139 4.139 4.368 -0.229 RESID 170 (E): C 178.106 178.106 178.519 -0.413 RESID 170 (E): CA 58.308 58.308 58.583 -0.275 RESID 170 (E): CB 29.525 29.525 28.982 0.543 RESID 170 (E): H 8.351 8.351 8.240 0.111 RESID 171 (A): N 123.572 123.572 123.001 0.571 RESID 171 (A): HA 4.148 4.148 4.076 0.072 RESID 171 (A): C 180.020 180.020 179.580 0.440 RESID 171 (A): CA 54.356 54.356 54.960 -0.604 RESID 171 (A): CB 18.497 18.497 17.996 0.501 RESID 171 (A): H 8.124 8.124 8.552 -0.428 RESID 172 (A): N 121.868 121.868 121.352 0.516 RESID 172 (A): HA 4.113 4.113 4.271 -0.158 RESID 172 (A): C 179.771 179.771 179.475 0.296 RESID 172 (A): CA 54.755 54.755 54.760 -0.005 RESID 172 (A): CB 18.408 18.408 18.300 0.108 RESID 172 (A): H 8.261 8.261 8.345 -0.084 RESID 173 (Q): N 118.333 118.333 119.518 -1.185 RESID 173 (Q): HA 4.139 4.139 4.029 0.110 RESID 173 (Q): C 178.195 178.195 178.365 -0.170 RESID 173 (Q): CA 58.251 58.251 59.070 -0.819 RESID 173 (Q): CB 28.396 28.396 28.838 -0.442 RESID 173 (Q): H 8.105 8.105 7.876 0.229 RESID 174 (L): N 121.000 121.000 117.679 3.321 RESID 174 (L): HA 4.192 4.192 4.137 0.055 RESID 174 (L): C 178.972 178.972 179.149 -0.177 RESID 174 (L): CA 57.313 57.313 58.149 -0.836 RESID 174 (L): CB 41.732 41.732 41.081 0.651 RESID 174 (L): H 7.902 7.902 8.367 -0.465 RESID 175 (R): N 120.354 120.354 118.718 1.636 RESID 175 (R): HA 4.046 4.046 4.046 0.000 RESID 175 (R): C 178.177 178.177 178.888 -0.711 RESID 175 (R): CA 59.182 59.182 58.637 0.545 RESID 175 (R): CB 30.196 30.196 29.328 0.868 RESID 175 (R): H 8.017 8.017 8.430 -0.413 RESID 176 (E): N 119.101 119.101 121.050 -1.949 RESID 176 (E): HA 4.052 4.052 4.113 -0.061 RESID 176 (E): C 178.802 178.802 178.584 0.218 RESID 176 (E): CA 59.222 59.222 59.467 -0.245 RESID 176 (E): CB 29.694 29.694 29.641 0.053 RESID 176 (E): H 8.152 8.152 8.490 -0.338 RESID 177 (E): N 120.381 120.381 119.712 0.669 RESID 177 (E): HA 4.113 4.113 3.971 0.142 RESID 177 (E): C 178.559 178.559 178.919 -0.360 RESID 177 (E): CA 59.010 59.010 59.516 -0.506 RESID 177 (E): CB 29.498 29.498 29.620 -0.122 RESID 177 (E): H 8.151 8.151 8.529 -0.378 RESID 178 (R): N 120.072 120.072 118.916 1.156 RESID 178 (R): HA 4.098 4.098 3.800 0.298 RESID 178 (R): C 178.709 178.709 178.557 0.152 RESID 178 (R): CA 58.744 58.744 59.007 -0.263 RESID 178 (R): CB 30.053 30.053 29.663 0.390 RESID 178 (R): H 8.146 8.146 8.295 -0.149 RESID 179 (L): N 120.072 120.072 120.546 -0.474 RESID 179 (L): HA 4.179 4.179 4.122 0.057 RESID 179 (L): C 179.370 179.370 179.530 -0.160 RESID 179 (L): CA 57.361 57.361 57.440 -0.079 RESID 179 (L): CB 41.831 41.831 40.658 1.173 RESID 179 (L): H 8.077 8.077 7.684 0.393 RESID 180 (R): N 120.674 120.674 118.957 1.717 RESID 180 (R): HA 4.155 4.155 4.004 0.151 RESID 180 (R): C 178.207 178.207 179.102 -0.895 RESID 180 (R): CA 58.602 58.602 58.809 -0.207 RESID 180 (R): CB 30.157 30.157 29.585 0.572 RESID 180 (R): H 8.008 8.008 8.264 -0.256 RESID 181 (Q): N 118.966 118.966 117.969 0.997 RESID 181 (Q): HA 4.139 4.139 4.131 0.008 RESID 181 (Q): C 177.701 177.701 178.303 -0.602 RESID 181 (Q): CA 57.785 57.785 58.398 -0.613 RESID 181 (Q): CB 28.721 28.721 28.547 0.174 RESID 181 (Q): H 8.136 8.136 8.216 -0.080 RESID 182 (Y): N 120.072 120.072 121.096 -1.024 RESID 182 (Y): HA 4.417 4.417 4.216 0.201 RESID 182 (Y): C 176.843 176.843 178.081 -1.238 RESID 182 (Y): CA 59.480 59.480 59.947 -0.467 RESID 182 (Y): CB 38.383 38.383 37.671 0.712 RESID 182 (Y): H 8.099 8.099 8.511 -0.412 RESID 183 (A): N 123.052 123.052 120.162 2.890 RESID 183 (A): HA 4.164 4.164 4.104 0.060 RESID 183 (A): C 179.081 179.081 178.745 0.336 RESID 183 (A): CA 53.922 53.922 54.571 -0.649 RESID 183 (A): CB 18.804 18.804 18.082 0.722 RESID 183 (A): H 8.037 8.037 7.907 0.130 RESID 184 (E): N 118.966 118.966 119.108 -0.142 RESID 184 (E): HA 4.156 4.156 4.063 0.093 RESID 184 (E): C 177.572 177.572 179.146 -1.574 RESID 184 (E): CA 57.776 57.776 58.925 -1.149 RESID 184 (E): CB 30.150 30.150 29.799 0.351 RESID 184 (E): H 8.136 8.136 7.599 0.537 RESID 185 (K): N 120.744 120.744 118.521 2.223 RESID 185 (K): HA 4.189 4.189 4.122 0.067 RESID 185 (K): C 177.477 177.477 178.828 -1.351 RESID 185 (K): CA 57.414 57.414 58.864 -1.450 RESID 185 (K): CB 32.608 32.608 32.627 -0.019 RESID 185 (K): H 8.023 8.023 8.376 -0.353 RESID 186 (K): N 120.744 120.744 115.755 4.989 RESID 186 (K): HA 4.194 4.194 4.290 -0.096 RESID 186 (K): C 176.657 176.657 176.406 0.251 RESID 186 (K): CA 56.410 56.410 56.326 0.084 RESID 186 (K): CB 32.657 32.657 32.822 -0.164 RESID 186 (K): H 8.012 8.012 8.111 -0.099 RESID 187 (A): N 123.690 123.690 122.167 1.523 RESID 187 (A): HA 4.281 4.281 4.548 -0.267 RESID 187 (A): C 177.645 177.645 176.818 0.827 RESID 187 (A): CA 52.582 52.582 51.103 1.479 RESID 187 (A): CB 19.211 19.211 18.116 1.095 RESID 187 (A): H 7.979 7.979 7.465 0.514 RESID 188 (K): N 120.485 120.485 123.509 -3.024 RESID 188 (K): HA 4.265 4.265 3.853 0.412 RESID 188 (K): C 176.389 176.389 176.628 -0.239 RESID 188 (K): CA 56.275 56.275 58.381 -2.106 RESID 188 (K): CB 33.110 33.110 31.215 1.895 RESID 188 (K): H 8.086 8.086 8.431 -0.345 RESID 189 (K): N 124.374 124.374 116.624 7.750 RESID 189 (K): HA 4.595 4.595 4.111 0.484 RESID 189 (K): C 174.474 174.474 174.256 0.218 RESID 189 (K): CA 54.310 54.310 56.029 -1.719 RESID 189 (K): CB 32.584 32.584 31.347 1.237 RESID 189 (K): H 8.282 8.282 8.167 0.115 RESID 190 (P): HA 4.375 4.375 4.475 -0.100 RESID 190 (P): C 176.336 176.336 175.322 1.014 RESID 190 (P): CA 63.022 63.022 63.115 -0.093 RESID 190 (P): CB 32.209 32.209 30.463 1.746 RESID 191 (A): N 125.222 125.222 126.088 -0.866 RESID 191 (A): HA 4.343 4.343 4.528 -0.185 RESID 191 (A): C 176.606 176.606 175.441 1.165 RESID 191 (A): CA 52.358 52.358 51.486 0.872 RESID 191 (A): CB 19.169 19.169 21.170 -2.001 RESID 191 (A): H 8.379 8.379 8.017 0.362 N HA C CA CB H RESID 151 (G): -0.765 ----- -1.015 0.156 ----- 0.617 RESID 152 (S): -4.189 0.398 -2.258 -3.780 0.852 -0.510 RESID 153 (E): 1.351 0.246 -2.143 -2.448 0.803 0.195 RESID 154 (D): 0.133 0.257 -1.812 -2.798 0.558 0.017 RESID 155 (D): 1.256 0.084 -1.969 -2.248 0.005 0.151 RESID 156 (D): 2.347 -0.098 -0.864 -0.729 -1.109 0.538 RESID 157 (I): -0.986 0.009 0.644 0.801 3.519 0.196 RESID 158 (D): -3.987 -0.353 1.685 0.575 -1.950 0.318 RESID 159 (L): -1.618 -0.290 2.448 0.824 0.276 -0.182 RESID 160 (F): 1.959 -0.164 -0.607 -0.554 -0.997 -0.566 RESID 161 (G): 1.884 ----- -1.702 -1.790 ----- -0.945 RESID 162 (S): 1.792 0.106 0.198 -1.625 0.961 0.212 RESID 163 (D): 2.123 0.222 -1.478 -2.176 0.083 0.206 RESID 164 (N): 1.312 0.117 -0.203 -1.525 -0.086 0.491 RESID 165 (E): 3.099 -0.297 2.027 1.640 0.224 0.090 RESID 166 (E): -5.210 0.036 -0.638 -0.743 1.074 -0.466 RESID 167 (E): 1.912 0.072 0.365 -0.605 0.281 0.590 RESID 168 (D): 2.851 0.034 0.394 0.443 0.948 0.153 RESID 169 (K): -4.679 0.253 0.211 -1.330 -0.124 0.276 RESID 170 (E): 2.782 -0.229 -0.413 -0.275 0.543 0.111 RESID 171 (A): 0.571 0.072 0.440 -0.604 0.501 -0.428 RESID 172 (A): 0.516 -0.158 0.296 -0.005 0.108 -0.084 RESID 173 (Q): -1.185 0.110 -0.170 -0.819 -0.442 0.229 RESID 174 (L): 3.321 0.055 -0.177 -0.836 0.651 -0.465 RESID 175 (R): 1.636 0.000 -0.711 0.545 0.868 -0.413 RESID 176 (E): -1.949 -0.061 0.218 -0.245 0.053 -0.338 RESID 177 (E): 0.669 0.142 -0.360 -0.506 -0.122 -0.378 RESID 178 (R): 1.156 0.298 0.152 -0.263 0.390 -0.149 RESID 179 (L): -0.474 0.057 -0.160 -0.079 1.173 0.393 RESID 180 (R): 1.717 0.151 -0.895 -0.207 0.572 -0.256 RESID 181 (Q): 0.997 0.008 -0.602 -0.613 0.174 -0.080 RESID 182 (Y): -1.024 0.201 -1.238 -0.467 0.712 -0.412 RESID 183 (A): 2.890 0.060 0.336 -0.649 0.722 0.130 RESID 184 (E): -0.142 0.093 -1.574 -1.149 0.351 0.537 RESID 185 (K): 2.223 0.067 -1.351 -1.450 -0.019 -0.353 RESID 186 (K): 4.989 -0.096 0.251 0.084 -0.164 -0.099 RESID 187 (A): 1.523 -0.267 0.827 1.479 1.095 0.514 RESID 188 (K): -3.024 0.412 -0.239 -2.106 1.895 -0.345 RESID 189 (K): 7.750 0.484 0.218 -1.719 1.237 0.115 RESID 190 (P): ----- -0.100 1.014 -0.093 1.746 ----- RESID 191 (A): -0.866 -0.185 1.165 0.872 -2.001 0.362 DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 40 Average Difference: -0.617 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 44 Average Difference: -0.062 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 42 Average Difference: 0.207 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 42 Average Difference: 0.618 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.022 ppm Count: 40 Average Difference: -0.378 +/- 0.961 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 40 Average Difference: 0.001 +/- 0.381 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.653 -0.178 RESID 150 (P): C 177.572 177.572 176.421 1.151 RESID 150 (P): CA 63.520 63.520 62.613 0.907 RESID 150 (P): CB 32.192 32.192 31.278 0.914 RESID 151 (G): N 111.146 111.146 112.044 -0.898 RESID 151 (G): C 174.366 174.366 174.706 -0.340 RESID 151 (G): CA 45.238 45.238 45.199 0.039 RESID 151 (G): H 8.773 8.773 8.149 0.624 RESID 152 (S): N 115.871 115.871 115.652 0.219 RESID 152 (S): HA 4.518 4.518 5.129 -0.611 RESID 152 (S): C 174.355 174.355 174.330 0.025 RESID 152 (S): CA 58.311 58.311 57.914 0.397 RESID 152 (S): CB 64.010 64.010 63.564 0.446 RESID 152 (S): H 8.244 8.244 8.048 0.196 RESID 153 (E): N 122.647 122.647 124.164 -1.517 RESID 153 (E): HA 4.309 4.309 4.344 -0.035 RESID 153 (E): C 176.497 176.497 176.544 -0.047 RESID 153 (E): CA 57.108 57.108 58.746 -1.639 RESID 153 (E): CB 29.866 29.866 30.315 -0.449 RESID 153 (E): H 8.722 8.722 8.453 0.269 RESID 154 (D): N 120.260 120.260 118.101 2.159 RESID 154 (D): HA 4.595 4.595 4.502 0.093 RESID 154 (D): C 176.055 176.055 177.168 -1.113 RESID 154 (D): CA 54.642 54.642 56.169 -1.527 RESID 154 (D): CB 41.253 41.253 40.942 0.311 RESID 154 (D): H 8.261 8.261 8.583 -0.322 RESID 155 (D): N 120.395 120.395 116.998 3.397 RESID 155 (D): HA 4.556 4.556 4.340 0.216 RESID 155 (D): C 176.137 176.137 176.361 -0.224 RESID 155 (D): CA 54.657 54.657 55.343 -0.686 RESID 155 (D): CB 41.368 41.368 40.196 1.172 RESID 155 (D): H 8.160 8.160 8.605 -0.445 RESID 156 (D): N 120.612 120.612 118.124 2.488 RESID 156 (D): HA 4.606 4.606 4.448 0.158 RESID 156 (D): C 176.250 176.250 176.491 -0.241 RESID 156 (D): CA 54.579 54.579 55.515 -0.936 RESID 156 (D): CB 41.160 41.160 41.147 0.014 RESID 156 (D): H 8.282 8.282 8.006 0.276 RESID 157 (I): N 120.493 120.493 121.051 -0.558 RESID 157 (I): HA 4.100 4.100 4.023 0.077 RESID 157 (I): C 175.970 175.970 175.737 0.233 RESID 157 (I): CA 61.583 61.583 59.857 1.726 RESID 157 (I): CB 39.023 39.023 36.807 2.216 RESID 157 (I): H 7.922 7.922 7.384 0.538 RESID 158 (D): N 123.940 123.940 127.654 -3.714 RESID 158 (D): HA 4.580 4.580 4.191 0.389 RESID 158 (D): C 176.389 176.389 175.806 0.583 RESID 158 (D): CA 54.353 54.353 55.423 -1.070 RESID 158 (D): CB 41.060 41.060 40.836 0.224 RESID 158 (D): H 8.370 8.370 8.368 0.002 RESID 159 (L): N 123.021 123.021 125.313 -2.292 RESID 159 (L): HA 4.186 4.186 4.447 -0.261 RESID 159 (L): C 177.473 177.473 176.447 1.026 RESID 159 (L): CA 55.464 55.464 54.152 1.312 RESID 159 (L): CB 42.252 42.252 41.649 0.603 RESID 159 (L): H 8.096 8.096 8.218 -0.122 RESID 160 (F): N 119.552 119.552 123.835 -4.283 RESID 160 (F): HA 4.608 4.608 4.747 -0.139 RESID 160 (F): C 176.533 176.533 177.405 -0.872 RESID 160 (F): CA 58.000 58.000 58.386 -0.387 RESID 160 (F): CB 39.456 39.456 39.363 0.093 RESID 160 (F): H 8.203 8.203 8.252 -0.049 RESID 161 (G): N 110.203 110.203 112.327 -2.124 RESID 161 (G): C 174.239 174.239 174.362 -0.123 RESID 161 (G): CA 45.527 45.527 45.825 -0.298 RESID 161 (G): H 8.252 8.252 9.828 -1.576 RESID 162 (S): N 115.612 115.612 115.600 0.012 RESID 162 (S): HA 4.484 4.484 4.444 0.040 RESID 162 (S): C 174.400 174.400 174.096 0.304 RESID 162 (S): CA 58.337 58.337 58.506 -0.169 RESID 162 (S): CB 64.000 64.000 63.312 0.688 RESID 162 (S): H 8.264 8.264 8.188 0.076 RESID 163 (D): N 122.150 122.150 119.876 2.274 RESID 163 (D): HA 4.613 4.613 4.678 -0.065 RESID 163 (D): C 175.973 175.973 176.792 -0.819 RESID 163 (D): CA 54.519 54.519 55.966 -1.447 RESID 163 (D): CB 41.059 41.059 41.136 -0.077 RESID 163 (D): H 8.506 8.506 8.162 0.344 RESID 164 (N): N 118.768 118.768 115.334 3.434 RESID 164 (N): HA 4.708 4.708 4.793 -0.085 RESID 164 (N): C 175.298 175.298 175.626 -0.328 RESID 164 (N): CA 53.462 53.462 52.893 0.569 RESID 164 (N): CB 39.187 39.187 40.207 -1.020 RESID 164 (N): H 8.341 8.341 7.707 0.634 RESID 165 (E): N 121.525 121.525 117.395 4.130 RESID 165 (E): HA 4.244 4.244 3.971 0.273 RESID 165 (E): C 176.804 176.804 175.822 0.982 RESID 165 (E): CA 57.136 57.136 57.422 -0.286 RESID 165 (E): CB 30.211 30.211 26.685 3.526 RESID 165 (E): H 8.458 8.458 8.349 0.109 RESID 166 (E): N 121.285 121.285 117.163 4.122 RESID 166 (E): HA 4.244 4.244 3.958 0.286 RESID 166 (E): C 176.781 176.781 177.352 -0.571 RESID 166 (E): CA 57.164 57.164 58.247 -1.083 RESID 166 (E): CB 30.407 30.407 29.437 0.970 RESID 166 (E): H 8.410 8.410 8.252 0.158 RESID 167 (E): N 122.026 122.026 120.517 1.509 RESID 167 (E): HA 4.217 4.217 4.211 0.006 RESID 167 (E): C 176.497 176.497 175.961 0.536 RESID 167 (E): CA 57.187 57.187 57.745 -0.558 RESID 167 (E): CB 30.503 30.503 30.342 0.161 RESID 167 (E): H 8.351 8.351 8.383 -0.032 RESID 168 (D): N 121.951 121.951 116.542 5.409 RESID 168 (D): HA 4.616 4.616 4.631 -0.015 RESID 168 (D): C 176.884 176.884 175.015 1.869 RESID 168 (D): CA 54.304 54.304 54.067 0.237 RESID 168 (D): CB 41.363 41.363 41.679 -0.317 RESID 168 (D): H 8.374 8.374 7.843 0.531 RESID 169 (K): N 123.159 123.159 126.236 -3.077 RESID 169 (K): HA 4.139 4.139 3.969 0.170 RESID 169 (K): C 178.304 178.304 177.752 0.552 RESID 169 (K): CA 58.378 58.378 59.965 -1.587 RESID 169 (K): CB 32.556 32.556 32.673 -0.117 RESID 169 (K): H 8.409 8.409 8.696 -0.287 RESID 170 (E): N 120.488 120.488 119.527 0.961 RESID 170 (E): HA 4.139 4.139 4.097 0.042 RESID 170 (E): C 178.106 178.106 178.203 -0.097 RESID 170 (E): CA 58.308 58.308 58.798 -0.491 RESID 170 (E): CB 29.525 29.525 29.072 0.453 RESID 170 (E): H 8.351 8.351 7.861 0.490 RESID 171 (A): N 123.572 123.572 122.295 1.277 RESID 171 (A): HA 4.148 4.148 4.078 0.070 RESID 171 (A): C 180.020 180.020 179.629 0.391 RESID 171 (A): CA 54.356 54.356 55.093 -0.737 RESID 171 (A): CB 18.497 18.497 18.083 0.414 RESID 171 (A): H 8.124 8.124 8.790 -0.666 RESID 172 (A): N 121.868 121.868 120.806 1.062 RESID 172 (A): HA 4.113 4.113 3.911 0.202 RESID 172 (A): C 179.771 179.771 179.234 0.537 RESID 172 (A): CA 54.755 54.755 55.099 -0.344 RESID 172 (A): CB 18.408 18.408 18.245 0.163 RESID 172 (A): H 8.261 8.261 8.210 0.051 RESID 173 (Q): N 118.333 118.333 119.123 -0.790 RESID 173 (Q): HA 4.139 4.139 4.073 0.066 RESID 173 (Q): C 178.195 178.195 178.390 -0.195 RESID 173 (Q): CA 58.251 58.251 58.851 -0.600 RESID 173 (Q): CB 28.396 28.396 28.994 -0.598 RESID 173 (Q): H 8.105 8.105 7.745 0.360 RESID 174 (L): N 121.000 121.000 117.316 3.684 RESID 174 (L): HA 4.192 4.192 4.244 -0.052 RESID 174 (L): C 178.972 178.972 178.763 0.209 RESID 174 (L): CA 57.313 57.313 57.849 -0.536 RESID 174 (L): CB 41.732 41.732 40.852 0.880 RESID 174 (L): H 7.902 7.902 8.377 -0.475 RESID 175 (R): N 120.354 120.354 120.507 -0.153 RESID 175 (R): HA 4.046 4.046 3.971 0.075 RESID 175 (R): C 178.177 178.177 178.890 -0.713 RESID 175 (R): CA 59.182 59.182 58.577 0.605 RESID 175 (R): CB 30.196 30.196 28.848 1.348 RESID 175 (R): H 8.017 8.017 7.927 0.090 RESID 176 (E): N 119.101 119.101 119.545 -0.444 RESID 176 (E): HA 4.052 4.052 4.053 -0.001 RESID 176 (E): C 178.802 178.802 179.376 -0.574 RESID 176 (E): CA 59.222 59.222 59.503 -0.281 RESID 176 (E): CB 29.694 29.694 28.971 0.723 RESID 176 (E): H 8.152 8.152 7.784 0.368 RESID 177 (E): N 120.381 120.381 118.257 2.124 RESID 177 (E): HA 4.113 4.113 4.033 0.080 RESID 177 (E): C 178.559 178.559 179.061 -0.502 RESID 177 (E): CA 59.010 59.010 59.008 0.002 RESID 177 (E): CB 29.498 29.498 29.190 0.308 RESID 177 (E): H 8.151 8.151 7.883 0.268 RESID 178 (R): N 120.072 120.072 119.337 0.735 RESID 178 (R): HA 4.098 4.098 4.226 -0.128 RESID 178 (R): C 178.709 178.709 178.844 -0.135 RESID 178 (R): CA 58.744 58.744 58.815 -0.071 RESID 178 (R): CB 30.053 30.053 29.967 0.086 RESID 178 (R): H 8.146 8.146 8.429 -0.283 RESID 179 (L): N 120.072 120.072 122.566 -2.494 RESID 179 (L): HA 4.179 4.179 4.164 0.015 RESID 179 (L): C 179.370 179.370 178.783 0.587 RESID 179 (L): CA 57.361 57.361 57.598 -0.237 RESID 179 (L): CB 41.831 41.831 41.424 0.407 RESID 179 (L): H 8.077 8.077 8.039 0.038 RESID 180 (R): N 120.674 120.674 118.544 2.130 RESID 180 (R): HA 4.155 4.155 4.093 0.062 RESID 180 (R): C 178.207 178.207 179.000 -0.793 RESID 180 (R): CA 58.602 58.602 59.289 -0.687 RESID 180 (R): CB 30.157 30.157 29.696 0.461 RESID 180 (R): H 8.008 8.008 8.628 -0.620 RESID 181 (Q): N 118.966 118.966 118.994 -0.028 RESID 181 (Q): HA 4.139 4.139 4.084 0.055 RESID 181 (Q): C 177.701 177.701 178.345 -0.644 RESID 181 (Q): CA 57.785 57.785 58.533 -0.748 RESID 181 (Q): CB 28.721 28.721 27.663 1.058 RESID 181 (Q): H 8.136 8.136 8.468 -0.332 RESID 182 (Y): N 120.072 120.072 121.114 -1.042 RESID 182 (Y): HA 4.417 4.417 4.210 0.207 RESID 182 (Y): C 176.843 176.843 176.943 -0.100 RESID 182 (Y): CA 59.480 59.480 60.896 -1.416 RESID 182 (Y): CB 38.383 38.383 38.715 -0.332 RESID 182 (Y): H 8.099 8.099 7.780 0.319 RESID 183 (A): N 123.052 123.052 122.677 0.375 RESID 183 (A): HA 4.164 4.164 4.122 0.042 RESID 183 (A): C 179.081 179.081 179.124 -0.043 RESID 183 (A): CA 53.922 53.922 54.612 -0.690 RESID 183 (A): CB 18.804 18.804 18.569 0.235 RESID 183 (A): H 8.037 8.037 7.887 0.150 RESID 184 (E): N 118.966 118.966 117.979 0.987 RESID 184 (E): HA 4.156 4.156 4.217 -0.061 RESID 184 (E): C 177.572 177.572 179.219 -1.647 RESID 184 (E): CA 57.776 57.776 58.370 -0.594 RESID 184 (E): CB 30.150 30.150 29.704 0.445 RESID 184 (E): H 8.136 8.136 8.193 -0.057 RESID 185 (K): N 120.744 120.744 117.751 2.993 RESID 185 (K): HA 4.189 4.189 4.173 0.016 RESID 185 (K): C 177.477 177.477 176.946 0.531 RESID 185 (K): CA 57.414 57.414 56.364 1.050 RESID 185 (K): CB 32.608 32.608 32.918 -0.310 RESID 185 (K): H 8.023 8.023 7.735 0.288 RESID 186 (K): N 120.744 120.744 118.180 2.564 RESID 186 (K): HA 4.194 4.194 3.844 0.350 RESID 186 (K): C 176.657 176.657 174.763 1.894 RESID 186 (K): CA 56.410 56.410 56.390 0.020 RESID 186 (K): CB 32.657 32.657 30.683 1.974 RESID 186 (K): H 8.012 8.012 7.624 0.388 RESID 187 (A): N 123.690 123.690 126.080 -2.390 RESID 187 (A): HA 4.281 4.281 4.153 0.128 RESID 187 (A): C 177.645 177.645 177.088 0.557 RESID 187 (A): CA 52.582 52.582 52.441 0.141 RESID 187 (A): CB 19.211 19.211 19.285 -0.073 RESID 187 (A): H 7.979 7.979 7.819 0.160 RESID 188 (K): N 120.485 120.485 126.225 -5.740 RESID 188 (K): HA 4.265 4.265 4.359 -0.094 RESID 188 (K): C 176.389 176.389 175.919 0.470 RESID 188 (K): CA 56.275 56.275 56.025 0.250 RESID 188 (K): CB 33.110 33.110 31.296 1.815 RESID 188 (K): H 8.086 8.086 8.527 -0.441 RESID 189 (K): N 124.374 124.374 127.008 -2.634 RESID 189 (K): HA 4.595 4.595 4.671 -0.076 RESID 189 (K): C 174.474 174.474 174.462 0.012 RESID 189 (K): CA 54.310 54.310 54.330 -0.020 RESID 189 (K): CB 32.584 32.584 31.850 0.734 RESID 189 (K): H 8.282 8.282 8.173 0.109 RESID 190 (P): HA 4.375 4.375 4.365 0.010 RESID 190 (P): C 176.336 176.336 176.439 -0.103 RESID 190 (P): CA 63.022 63.022 63.539 -0.517 RESID 190 (P): CB 32.209 32.209 32.226 -0.017 RESID 191 (A): N 125.222 125.222 122.206 3.016 RESID 191 (A): HA 4.343 4.343 4.590 -0.247 RESID 191 (A): C 176.606 176.606 176.831 -0.225 RESID 191 (A): CA 52.358 52.358 51.285 1.073 RESID 191 (A): CB 19.169 19.169 19.252 -0.083 RESID 191 (A): H 8.379 8.379 7.981 0.398 N HA C CA CB H RESID 151 (G): -0.898 ----- -0.340 0.039 ----- 0.624 RESID 152 (S): 0.219 -0.611 0.025 0.397 0.446 0.196 RESID 153 (E): -1.517 -0.035 -0.047 -1.639 -0.449 0.269 RESID 154 (D): 2.159 0.093 -1.113 -1.527 0.311 -0.322 RESID 155 (D): 3.397 0.216 -0.224 -0.686 1.172 -0.445 RESID 156 (D): 2.488 0.158 -0.241 -0.936 0.014 0.276 RESID 157 (I): -0.558 0.077 0.233 1.726 2.216 0.538 RESID 158 (D): -3.714 0.389 0.583 -1.070 0.224 0.002 RESID 159 (L): -2.292 -0.261 1.026 1.312 0.603 -0.122 RESID 160 (F): -4.283 -0.139 -0.872 -0.387 0.093 -0.049 RESID 161 (G): -2.124 ----- -0.123 -0.298 ----- -1.576 RESID 162 (S): 0.012 0.040 0.304 -0.169 0.688 0.076 RESID 163 (D): 2.274 -0.065 -0.819 -1.447 -0.077 0.344 RESID 164 (N): 3.434 -0.085 -0.328 0.569 -1.020 0.634 RESID 165 (E): 4.130 0.273 0.982 -0.286 3.526 0.109 RESID 166 (E): 4.122 0.286 -0.571 -1.083 0.970 0.158 RESID 167 (E): 1.509 0.006 0.536 -0.558 0.161 -0.032 RESID 168 (D): 5.409 -0.015 1.869 0.237 -0.317 0.531 RESID 169 (K): -3.077 0.170 0.552 -1.587 -0.117 -0.287 RESID 170 (E): 0.961 0.042 -0.097 -0.491 0.453 0.490 RESID 171 (A): 1.277 0.070 0.391 -0.737 0.414 -0.666 RESID 172 (A): 1.062 0.202 0.537 -0.344 0.163 0.051 RESID 173 (Q): -0.790 0.066 -0.195 -0.600 -0.598 0.360 RESID 174 (L): 3.684 -0.052 0.209 -0.536 0.880 -0.475 RESID 175 (R): -0.153 0.075 -0.713 0.605 1.348 0.090 RESID 176 (E): -0.444 -0.001 -0.574 -0.281 0.723 0.368 RESID 177 (E): 2.124 0.080 -0.502 0.002 0.308 0.268 RESID 178 (R): 0.735 -0.128 -0.135 -0.071 0.086 -0.283 RESID 179 (L): -2.494 0.015 0.587 -0.237 0.407 0.038 RESID 180 (R): 2.130 0.062 -0.793 -0.687 0.461 -0.620 RESID 181 (Q): -0.028 0.055 -0.644 -0.748 1.058 -0.332 RESID 182 (Y): -1.042 0.207 -0.100 -1.416 -0.332 0.319 RESID 183 (A): 0.375 0.042 -0.043 -0.690 0.235 0.150 RESID 184 (E): 0.987 -0.061 -1.647 -0.594 0.445 -0.057 RESID 185 (K): 2.993 0.016 0.531 1.050 -0.310 0.288 RESID 186 (K): 2.564 0.350 1.894 0.020 1.974 0.388 RESID 187 (A): -2.390 0.128 0.557 0.141 -0.073 0.160 RESID 188 (K): -5.740 -0.094 0.470 0.250 1.815 -0.441 RESID 189 (K): -2.634 -0.076 0.012 -0.020 0.734 0.109 RESID 190 (P): ----- 0.010 -0.103 -0.517 -0.017 ----- RESID 191 (A): 3.016 -0.247 -0.225 1.073 -0.083 0.398 DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 40 Average Difference: -0.422 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 44 Average Difference: -0.037 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.715 ppm Count: 42 Average Difference: -0.048 +/- 0.722 ppm DATA CS_STAT_INFO CA RMS: 0.824 ppm Count: 42 Average Difference: 0.269 +/- 0.789 ppm DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 40 Average Difference: -0.486 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 40 Average Difference: -0.038 +/- 0.427 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.521 -0.046 RESID 150 (P): C 177.572 177.572 177.139 0.433 RESID 150 (P): CA 63.520 63.520 62.604 0.916 RESID 150 (P): CB 32.192 32.192 32.432 -0.240 RESID 151 (G): N 111.146 111.146 109.582 1.564 RESID 151 (G): C 174.366 174.366 173.380 0.986 RESID 151 (G): CA 45.238 45.238 45.094 0.144 RESID 151 (G): H 8.773 8.773 8.539 0.234 RESID 152 (S): N 115.871 115.871 112.629 3.242 RESID 152 (S): HA 4.518 4.518 4.927 -0.409 RESID 152 (S): C 174.355 174.355 174.316 0.039 RESID 152 (S): CA 58.311 58.311 57.049 1.262 RESID 152 (S): CB 64.010 64.010 66.081 -2.071 RESID 152 (S): H 8.244 8.244 7.342 0.902 RESID 153 (E): N 122.647 122.647 124.084 -1.437 RESID 153 (E): HA 4.309 4.309 4.349 -0.040 RESID 153 (E): C 176.497 176.497 176.927 -0.430 RESID 153 (E): CA 57.108 57.108 57.687 -0.579 RESID 153 (E): CB 29.866 29.866 29.971 -0.105 RESID 153 (E): H 8.722 8.722 9.256 -0.534 RESID 154 (D): N 120.260 120.260 117.957 2.303 RESID 154 (D): HA 4.595 4.595 4.764 -0.169 RESID 154 (D): C 176.055 176.055 176.563 -0.508 RESID 154 (D): CA 54.642 54.642 54.841 -0.199 RESID 154 (D): CB 41.253 41.253 42.468 -1.215 RESID 154 (D): H 8.261 8.261 8.018 0.243 RESID 155 (D): N 120.395 120.395 119.520 0.875 RESID 155 (D): HA 4.556 4.556 4.588 -0.032 RESID 155 (D): C 176.137 176.137 176.593 -0.456 RESID 155 (D): CA 54.657 54.657 55.869 -1.212 RESID 155 (D): CB 41.368 41.368 42.201 -0.833 RESID 155 (D): H 8.160 8.160 8.211 -0.051 RESID 156 (D): N 120.612 120.612 117.833 2.779 RESID 156 (D): HA 4.606 4.606 4.713 -0.107 RESID 156 (D): C 176.250 176.250 176.227 0.023 RESID 156 (D): CA 54.579 54.579 53.951 0.628 RESID 156 (D): CB 41.160 41.160 42.721 -1.561 RESID 156 (D): H 8.282 8.282 8.338 -0.056 RESID 157 (I): N 120.493 120.493 121.676 -1.183 RESID 157 (I): HA 4.100 4.100 3.925 0.175 RESID 157 (I): C 175.970 175.970 174.937 1.033 RESID 157 (I): CA 61.583 61.583 61.734 -0.151 RESID 157 (I): CB 39.023 39.023 38.710 0.313 RESID 157 (I): H 7.922 7.922 7.724 0.198 RESID 158 (D): N 123.940 123.940 124.235 -0.295 RESID 158 (D): HA 4.580 4.580 4.388 0.192 RESID 158 (D): C 176.389 176.389 175.404 0.985 RESID 158 (D): CA 54.353 54.353 55.460 -1.107 RESID 158 (D): CB 41.060 41.060 40.958 0.102 RESID 158 (D): H 8.370 8.370 8.190 0.180 RESID 159 (L): N 123.021 123.021 123.945 -0.924 RESID 159 (L): HA 4.186 4.186 4.388 -0.202 RESID 159 (L): C 177.473 177.473 175.965 1.508 RESID 159 (L): CA 55.464 55.464 54.279 1.185 RESID 159 (L): CB 42.252 42.252 42.272 -0.020 RESID 159 (L): H 8.096 8.096 7.651 0.445 RESID 160 (F): N 119.552 119.552 126.469 -6.917 RESID 160 (F): HA 4.608 4.608 4.532 0.076 RESID 160 (F): C 176.533 176.533 176.828 -0.295 RESID 160 (F): CA 58.000 58.000 58.313 -0.313 RESID 160 (F): CB 39.456 39.456 37.406 2.050 RESID 160 (F): H 8.203 8.203 8.427 -0.224 RESID 161 (G): N 110.203 110.203 111.113 -0.910 RESID 161 (G): C 174.239 174.239 174.230 0.009 RESID 161 (G): CA 45.527 45.527 45.533 -0.006 RESID 161 (G): H 8.252 8.252 8.168 0.084 RESID 162 (S): N 115.612 115.612 115.039 0.573 RESID 162 (S): HA 4.484 4.484 4.712 -0.228 RESID 162 (S): C 174.400 174.400 173.711 0.689 RESID 162 (S): CA 58.337 58.337 57.306 1.031 RESID 162 (S): CB 64.000 64.000 66.196 -2.196 RESID 162 (S): H 8.264 8.264 7.779 0.485 RESID 163 (D): N 122.150 122.150 126.255 -4.105 RESID 163 (D): HA 4.613 4.613 4.531 0.082 RESID 163 (D): C 175.973 175.973 176.995 -1.022 RESID 163 (D): CA 54.519 54.519 56.695 -2.176 RESID 163 (D): CB 41.059 41.059 41.318 -0.259 RESID 163 (D): H 8.506 8.506 8.892 -0.386 RESID 164 (N): N 118.768 118.768 114.319 4.449 RESID 164 (N): HA 4.708 4.708 4.704 0.004 RESID 164 (N): C 175.298 175.298 174.583 0.715 RESID 164 (N): CA 53.462 53.462 53.891 -0.429 RESID 164 (N): CB 39.187 39.187 39.887 -0.700 RESID 164 (N): H 8.341 8.341 8.061 0.280 RESID 165 (E): N 121.525 121.525 118.194 3.331 RESID 165 (E): HA 4.244 4.244 4.130 0.114 RESID 165 (E): C 176.804 176.804 176.360 0.444 RESID 165 (E): CA 57.136 57.136 56.814 0.322 RESID 165 (E): CB 30.211 30.211 27.268 2.943 RESID 165 (E): H 8.458 8.458 8.708 -0.250 RESID 166 (E): N 121.285 121.285 117.022 4.263 RESID 166 (E): HA 4.244 4.244 3.982 0.262 RESID 166 (E): C 176.781 176.781 178.084 -1.303 RESID 166 (E): CA 57.164 57.164 58.610 -1.446 RESID 166 (E): CB 30.407 30.407 29.574 0.833 RESID 166 (E): H 8.410 8.410 8.570 -0.160 RESID 167 (E): N 122.026 122.026 120.213 1.813 RESID 167 (E): HA 4.217 4.217 4.205 0.012 RESID 167 (E): C 176.497 176.497 176.873 -0.376 RESID 167 (E): CA 57.187 57.187 57.767 -0.581 RESID 167 (E): CB 30.503 30.503 29.925 0.577 RESID 167 (E): H 8.351 8.351 8.123 0.228 RESID 168 (D): N 121.951 121.951 118.887 3.064 RESID 168 (D): HA 4.616 4.616 4.973 -0.357 RESID 168 (D): C 176.884 176.884 175.832 1.052 RESID 168 (D): CA 54.304 54.304 53.244 1.060 RESID 168 (D): CB 41.363 41.363 40.651 0.712 RESID 168 (D): H 8.374 8.374 8.099 0.275 RESID 169 (K): N 123.159 123.159 124.504 -1.345 RESID 169 (K): HA 4.139 4.139 4.180 -0.041 RESID 169 (K): C 178.304 178.304 177.547 0.757 RESID 169 (K): CA 58.378 58.378 58.398 -0.020 RESID 169 (K): CB 32.556 32.556 33.192 -0.636 RESID 169 (K): H 8.409 8.409 8.524 -0.115 RESID 170 (E): N 120.488 120.488 120.093 0.395 RESID 170 (E): HA 4.139 4.139 4.232 -0.093 RESID 170 (E): C 178.106 178.106 178.668 -0.562 RESID 170 (E): CA 58.308 58.308 58.964 -0.656 RESID 170 (E): CB 29.525 29.525 28.389 1.136 RESID 170 (E): H 8.351 8.351 8.315 0.036 RESID 171 (A): N 123.572 123.572 121.786 1.786 RESID 171 (A): HA 4.148 4.148 4.101 0.047 RESID 171 (A): C 180.020 180.020 179.401 0.619 RESID 171 (A): CA 54.356 54.356 54.768 -0.412 RESID 171 (A): CB 18.497 18.497 18.063 0.434 RESID 171 (A): H 8.124 8.124 9.017 -0.893 RESID 172 (A): N 121.868 121.868 121.041 0.827 RESID 172 (A): HA 4.113 4.113 3.933 0.180 RESID 172 (A): C 179.771 179.771 179.756 0.015 RESID 172 (A): CA 54.755 54.755 54.865 -0.110 RESID 172 (A): CB 18.408 18.408 18.208 0.200 RESID 172 (A): H 8.261 8.261 7.504 0.757 RESID 173 (Q): N 118.333 118.333 118.346 -0.013 RESID 173 (Q): HA 4.139 4.139 4.312 -0.173 RESID 173 (Q): C 178.195 178.195 178.929 -0.734 RESID 173 (Q): CA 58.251 58.251 58.606 -0.355 RESID 173 (Q): CB 28.396 28.396 28.907 -0.511 RESID 173 (Q): H 8.105 8.105 8.127 -0.022 RESID 174 (L): N 121.000 121.000 115.985 5.015 RESID 174 (L): HA 4.192 4.192 4.496 -0.304 RESID 174 (L): C 178.972 178.972 178.860 0.112 RESID 174 (L): CA 57.313 57.313 57.228 0.085 RESID 174 (L): CB 41.732 41.732 40.978 0.754 RESID 174 (L): H 7.902 7.902 7.679 0.223 RESID 175 (R): N 120.354 120.354 120.632 -0.278 RESID 175 (R): HA 4.046 4.046 3.885 0.161 RESID 175 (R): C 178.177 178.177 178.682 -0.505 RESID 175 (R): CA 59.182 59.182 60.013 -0.831 RESID 175 (R): CB 30.196 30.196 29.664 0.532 RESID 175 (R): H 8.017 8.017 7.848 0.169 RESID 176 (E): N 119.101 119.101 118.933 0.168 RESID 176 (E): HA 4.052 4.052 3.979 0.073 RESID 176 (E): C 178.802 178.802 179.298 -0.496 RESID 176 (E): CA 59.222 59.222 59.500 -0.278 RESID 176 (E): CB 29.694 29.694 29.138 0.556 RESID 176 (E): H 8.152 8.152 7.880 0.272 RESID 177 (E): N 120.381 120.381 119.254 1.127 RESID 177 (E): HA 4.113 4.113 4.025 0.088 RESID 177 (E): C 178.559 178.559 179.020 -0.461 RESID 177 (E): CA 59.010 59.010 59.445 -0.435 RESID 177 (E): CB 29.498 29.498 29.553 -0.055 RESID 177 (E): H 8.151 8.151 7.769 0.382 RESID 178 (R): N 120.072 120.072 119.386 0.686 RESID 178 (R): HA 4.098 4.098 4.138 -0.040 RESID 178 (R): C 178.709 178.709 179.046 -0.337 RESID 178 (R): CA 58.744 58.744 58.744 0.000 RESID 178 (R): CB 30.053 30.053 29.901 0.152 RESID 178 (R): H 8.146 8.146 8.110 0.036 RESID 179 (L): N 120.072 120.072 120.993 -0.921 RESID 179 (L): HA 4.179 4.179 4.115 0.064 RESID 179 (L): C 179.370 179.370 178.564 0.806 RESID 179 (L): CA 57.361 57.361 57.857 -0.496 RESID 179 (L): CB 41.831 41.831 41.621 0.210 RESID 179 (L): H 8.077 8.077 8.405 -0.328 RESID 180 (R): N 120.674 120.674 119.284 1.390 RESID 180 (R): HA 4.155 4.155 3.981 0.174 RESID 180 (R): C 178.207 178.207 178.411 -0.204 RESID 180 (R): CA 58.602 58.602 59.209 -0.607 RESID 180 (R): CB 30.157 30.157 29.581 0.576 RESID 180 (R): H 8.008 8.008 8.314 -0.306 RESID 181 (Q): N 118.966 118.966 119.390 -0.424 RESID 181 (Q): HA 4.139 4.139 4.039 0.100 RESID 181 (Q): C 177.701 177.701 178.239 -0.538 RESID 181 (Q): CA 57.785 57.785 58.371 -0.586 RESID 181 (Q): CB 28.721 28.721 27.426 1.295 RESID 181 (Q): H 8.136 8.136 8.353 -0.217 RESID 182 (Y): N 120.072 120.072 121.803 -1.731 RESID 182 (Y): HA 4.417 4.417 4.132 0.285 RESID 182 (Y): C 176.843 176.843 176.049 0.794 RESID 182 (Y): CA 59.480 59.480 61.066 -1.586 RESID 182 (Y): CB 38.383 38.383 38.266 0.117 RESID 182 (Y): H 8.099 8.099 7.646 0.453 RESID 183 (A): N 123.052 123.052 119.270 3.782 RESID 183 (A): HA 4.164 4.164 4.094 0.070 RESID 183 (A): C 179.081 179.081 179.310 -0.229 RESID 183 (A): CA 53.922 53.922 53.836 0.086 RESID 183 (A): CB 18.804 18.804 19.110 -0.306 RESID 183 (A): H 8.037 8.037 7.672 0.365 RESID 184 (E): N 118.966 118.966 118.695 0.271 RESID 184 (E): HA 4.156 4.156 4.035 0.121 RESID 184 (E): C 177.572 177.572 178.608 -1.036 RESID 184 (E): CA 57.776 57.776 58.559 -0.783 RESID 184 (E): CB 30.150 30.150 29.668 0.482 RESID 184 (E): H 8.136 8.136 8.340 -0.204 RESID 185 (K): N 120.744 120.744 116.702 4.042 RESID 185 (K): HA 4.189 4.189 4.157 0.032 RESID 185 (K): C 177.477 177.477 177.680 -0.203 RESID 185 (K): CA 57.414 57.414 56.938 0.476 RESID 185 (K): CB 32.608 32.608 32.525 0.083 RESID 185 (K): H 8.023 8.023 7.910 0.113 RESID 186 (K): N 120.744 120.744 119.440 1.304 RESID 186 (K): HA 4.194 4.194 4.432 -0.238 RESID 186 (K): C 176.657 176.657 174.885 1.772 RESID 186 (K): CA 56.410 56.410 55.051 1.359 RESID 186 (K): CB 32.657 32.657 32.757 -0.100 RESID 186 (K): H 8.012 8.012 7.499 0.513 RESID 187 (A): N 123.690 123.690 124.762 -1.072 RESID 187 (A): HA 4.281 4.281 4.228 0.053 RESID 187 (A): C 177.645 177.645 177.677 -0.032 RESID 187 (A): CA 52.582 52.582 52.609 -0.028 RESID 187 (A): CB 19.211 19.211 17.616 1.595 RESID 187 (A): H 7.979 7.979 8.573 -0.594 RESID 188 (K): N 120.485 120.485 122.377 -1.892 RESID 188 (K): HA 4.265 4.265 4.090 0.175 RESID 188 (K): C 176.389 176.389 176.602 -0.213 RESID 188 (K): CA 56.275 56.275 57.649 -1.374 RESID 188 (K): CB 33.110 33.110 32.967 0.143 RESID 188 (K): H 8.086 8.086 8.543 -0.457 RESID 189 (K): N 124.374 124.374 118.811 5.563 RESID 189 (K): HA 4.595 4.595 4.625 -0.030 RESID 189 (K): C 174.474 174.474 173.884 0.590 RESID 189 (K): CA 54.310 54.310 54.000 0.310 RESID 189 (K): CB 32.584 32.584 33.375 -0.791 RESID 189 (K): H 8.282 8.282 7.725 0.557 RESID 190 (P): HA 4.375 4.375 4.535 -0.160 RESID 190 (P): C 176.336 176.336 176.149 0.187 RESID 190 (P): CA 63.022 63.022 62.532 0.490 RESID 190 (P): CB 32.209 32.209 32.635 -0.426 RESID 191 (A): N 125.222 125.222 126.354 -1.132 RESID 191 (A): HA 4.343 4.343 4.550 -0.207 RESID 191 (A): C 176.606 176.606 176.488 0.118 RESID 191 (A): CA 52.358 52.358 51.434 0.924 RESID 191 (A): CB 19.169 19.169 18.902 0.267 RESID 191 (A): H 8.379 8.379 8.481 -0.102 N HA C CA CB H RESID 151 (G): 1.564 ----- 0.986 0.144 ----- 0.234 RESID 152 (S): 3.242 -0.409 0.039 1.262 -2.071 0.902 RESID 153 (E): -1.437 -0.040 -0.430 -0.579 -0.105 -0.534 RESID 154 (D): 2.303 -0.169 -0.508 -0.199 -1.215 0.243 RESID 155 (D): 0.875 -0.032 -0.456 -1.212 -0.833 -0.051 RESID 156 (D): 2.779 -0.107 0.023 0.628 -1.561 -0.056 RESID 157 (I): -1.183 0.175 1.033 -0.151 0.313 0.198 RESID 158 (D): -0.295 0.192 0.985 -1.107 0.102 0.180 RESID 159 (L): -0.924 -0.202 1.508 1.185 -0.020 0.445 RESID 160 (F): -6.917 0.076 -0.295 -0.313 2.050 -0.224 RESID 161 (G): -0.910 ----- 0.009 -0.006 ----- 0.084 RESID 162 (S): 0.573 -0.228 0.689 1.031 -2.196 0.485 RESID 163 (D): -4.105 0.082 -1.022 -2.176 -0.259 -0.386 RESID 164 (N): 4.449 0.004 0.715 -0.429 -0.700 0.280 RESID 165 (E): 3.331 0.114 0.444 0.322 2.943 -0.250 RESID 166 (E): 4.263 0.262 -1.303 -1.446 0.833 -0.160 RESID 167 (E): 1.813 0.012 -0.376 -0.581 0.577 0.228 RESID 168 (D): 3.064 -0.357 1.052 1.060 0.712 0.275 RESID 169 (K): -1.345 -0.041 0.757 -0.020 -0.636 -0.115 RESID 170 (E): 0.395 -0.093 -0.562 -0.656 1.136 0.036 RESID 171 (A): 1.786 0.047 0.619 -0.412 0.434 -0.893 RESID 172 (A): 0.827 0.180 0.015 -0.110 0.200 0.757 RESID 173 (Q): -0.013 -0.173 -0.734 -0.355 -0.511 -0.022 RESID 174 (L): 5.015 -0.304 0.112 0.085 0.754 0.223 RESID 175 (R): -0.278 0.161 -0.505 -0.831 0.532 0.169 RESID 176 (E): 0.168 0.073 -0.496 -0.278 0.556 0.272 RESID 177 (E): 1.127 0.088 -0.461 -0.435 -0.055 0.382 RESID 178 (R): 0.686 -0.040 -0.337 0.000 0.152 0.036 RESID 179 (L): -0.921 0.064 0.806 -0.496 0.210 -0.328 RESID 180 (R): 1.390 0.174 -0.204 -0.607 0.576 -0.306 RESID 181 (Q): -0.424 0.100 -0.538 -0.586 1.295 -0.217 RESID 182 (Y): -1.731 0.285 0.794 -1.586 0.117 0.453 RESID 183 (A): 3.782 0.070 -0.229 0.086 -0.306 0.365 RESID 184 (E): 0.271 0.121 -1.036 -0.783 0.482 -0.204 RESID 185 (K): 4.042 0.032 -0.203 0.476 0.083 0.113 RESID 186 (K): 1.304 -0.238 1.772 1.359 -0.100 0.513 RESID 187 (A): -1.072 0.053 -0.032 -0.028 1.595 -0.594 RESID 188 (K): -1.892 0.175 -0.213 -1.374 0.143 -0.457 RESID 189 (K): 5.563 -0.030 0.590 0.310 -0.791 0.557 RESID 190 (P): ----- -0.160 0.187 0.490 -0.426 ----- RESID 191 (A): -1.132 -0.207 0.118 0.924 0.267 -0.102 DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 40 Average Difference: -0.751 +/- 2.503 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 44 Average Difference: 0.013 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 0.697 ppm Count: 42 Average Difference: -0.089 +/- 0.700 ppm DATA CS_STAT_INFO CA RMS: 0.817 ppm Count: 42 Average Difference: 0.154 +/- 0.812 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 40 Average Difference: -0.101 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 40 Average Difference: -0.063 +/- 0.377 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.545 -0.070 RESID 150 (P): C 177.572 177.572 177.155 0.417 RESID 150 (P): CA 63.520 63.520 62.343 1.177 RESID 150 (P): CB 32.192 32.192 32.710 -0.518 RESID 151 (G): N 111.146 111.146 109.727 1.419 RESID 151 (G): C 174.366 174.366 174.958 -0.592 RESID 151 (G): CA 45.238 45.238 44.859 0.379 RESID 151 (G): H 8.773 8.773 8.405 0.368 RESID 152 (S): N 115.871 115.871 119.913 -4.042 RESID 152 (S): HA 4.518 4.518 4.963 -0.445 RESID 152 (S): C 174.355 174.355 175.045 -0.690 RESID 152 (S): CA 58.311 58.311 57.862 0.449 RESID 152 (S): CB 64.010 64.010 63.381 0.629 RESID 152 (S): H 8.244 8.244 8.022 0.222 RESID 153 (E): N 122.647 122.647 122.254 0.393 RESID 153 (E): HA 4.309 4.309 4.107 0.202 RESID 153 (E): C 176.497 176.497 176.986 -0.489 RESID 153 (E): CA 57.108 57.108 58.956 -1.848 RESID 153 (E): CB 29.866 29.866 29.561 0.305 RESID 153 (E): H 8.722 8.722 8.579 0.143 RESID 154 (D): N 120.260 120.260 116.474 3.786 RESID 154 (D): HA 4.595 4.595 5.036 -0.441 RESID 154 (D): C 176.055 176.055 176.462 -0.407 RESID 154 (D): CA 54.642 54.642 55.530 -0.888 RESID 154 (D): CB 41.253 41.253 41.871 -0.619 RESID 154 (D): H 8.261 8.261 7.969 0.292 RESID 155 (D): N 120.395 120.395 119.282 1.113 RESID 155 (D): HA 4.556 4.556 4.458 0.098 RESID 155 (D): C 176.137 176.137 176.485 -0.348 RESID 155 (D): CA 54.657 54.657 56.599 -1.942 RESID 155 (D): CB 41.368 41.368 41.178 0.190 RESID 155 (D): H 8.160 8.160 8.190 -0.030 RESID 156 (D): N 120.612 120.612 118.351 2.261 RESID 156 (D): HA 4.606 4.606 4.691 -0.085 RESID 156 (D): C 176.250 176.250 176.003 0.247 RESID 156 (D): CA 54.579 54.579 54.658 -0.079 RESID 156 (D): CB 41.160 41.160 42.928 -1.768 RESID 156 (D): H 8.282 8.282 7.715 0.567 RESID 157 (I): N 120.493 120.493 120.996 -0.503 RESID 157 (I): HA 4.100 4.100 4.187 -0.087 RESID 157 (I): C 175.970 175.970 175.019 0.951 RESID 157 (I): CA 61.583 61.583 60.965 0.618 RESID 157 (I): CB 39.023 39.023 39.407 -0.384 RESID 157 (I): H 7.922 7.922 7.719 0.203 RESID 158 (D): N 123.940 123.940 125.165 -1.225 RESID 158 (D): HA 4.580 4.580 4.643 -0.063 RESID 158 (D): C 176.389 176.389 176.200 0.189 RESID 158 (D): CA 54.353 54.353 54.718 -0.365 RESID 158 (D): CB 41.060 41.060 41.124 -0.064 RESID 158 (D): H 8.370 8.370 8.557 -0.187 RESID 159 (L): N 123.021 123.021 125.335 -2.314 RESID 159 (L): HA 4.186 4.186 4.121 0.065 RESID 159 (L): C 177.473 177.473 176.784 0.689 RESID 159 (L): CA 55.464 55.464 56.676 -1.212 RESID 159 (L): CB 42.252 42.252 42.696 -0.444 RESID 159 (L): H 8.096 8.096 8.253 -0.157 RESID 160 (F): N 119.552 119.552 119.579 -0.027 RESID 160 (F): HA 4.608 4.608 4.642 -0.034 RESID 160 (F): C 176.533 176.533 175.525 1.008 RESID 160 (F): CA 58.000 58.000 57.218 0.782 RESID 160 (F): CB 39.456 39.456 37.836 1.620 RESID 160 (F): H 8.203 8.203 7.899 0.304 RESID 161 (G): N 110.203 110.203 110.476 -0.273 RESID 161 (G): C 174.239 174.239 173.204 1.035 RESID 161 (G): CA 45.527 45.527 44.515 1.012 RESID 161 (G): H 8.252 8.252 7.891 0.361 RESID 162 (S): N 115.612 115.612 115.671 -0.059 RESID 162 (S): HA 4.484 4.484 4.767 -0.283 RESID 162 (S): C 174.400 174.400 175.300 -0.900 RESID 162 (S): CA 58.337 58.337 56.375 1.962 RESID 162 (S): CB 64.000 64.000 65.636 -1.636 RESID 162 (S): H 8.264 8.264 9.111 -0.847 RESID 163 (D): N 122.150 122.150 125.465 -3.315 RESID 163 (D): HA 4.613 4.613 4.601 0.012 RESID 163 (D): C 175.973 175.973 176.781 -0.808 RESID 163 (D): CA 54.519 54.519 56.163 -1.644 RESID 163 (D): CB 41.059 41.059 40.626 0.433 RESID 163 (D): H 8.506 8.506 8.956 -0.450 RESID 164 (N): N 118.768 118.768 117.536 1.232 RESID 164 (N): HA 4.708 4.708 4.700 0.008 RESID 164 (N): C 175.298 175.298 176.512 -1.214 RESID 164 (N): CA 53.462 53.462 54.602 -1.140 RESID 164 (N): CB 39.187 39.187 39.232 -0.045 RESID 164 (N): H 8.341 8.341 7.799 0.542 RESID 165 (E): N 121.525 121.525 120.876 0.649 RESID 165 (E): HA 4.244 4.244 3.982 0.262 RESID 165 (E): C 176.804 176.804 177.622 -0.818 RESID 165 (E): CA 57.136 57.136 59.613 -2.477 RESID 165 (E): CB 30.211 30.211 29.942 0.269 RESID 165 (E): H 8.458 8.458 7.693 0.765 RESID 166 (E): N 121.285 121.285 116.144 5.141 RESID 166 (E): HA 4.244 4.244 4.131 0.113 RESID 166 (E): C 176.781 176.781 177.966 -1.185 RESID 166 (E): CA 57.164 57.164 58.054 -0.890 RESID 166 (E): CB 30.407 30.407 28.867 1.540 RESID 166 (E): H 8.410 8.410 8.293 0.117 RESID 167 (E): N 122.026 122.026 119.732 2.294 RESID 167 (E): HA 4.217 4.217 4.156 0.061 RESID 167 (E): C 176.497 176.497 176.467 0.030 RESID 167 (E): CA 57.187 57.187 57.588 -0.401 RESID 167 (E): CB 30.503 30.503 30.011 0.492 RESID 167 (E): H 8.351 8.351 7.914 0.437 RESID 168 (D): N 121.951 121.951 120.376 1.575 RESID 168 (D): HA 4.616 4.616 4.671 -0.055 RESID 168 (D): C 176.884 176.884 176.435 0.449 RESID 168 (D): CA 54.304 54.304 53.752 0.552 RESID 168 (D): CB 41.363 41.363 41.598 -0.235 RESID 168 (D): H 8.374 8.374 7.624 0.750 RESID 169 (K): N 123.159 123.159 127.743 -4.584 RESID 169 (K): HA 4.139 4.139 3.954 0.185 RESID 169 (K): C 178.304 178.304 178.440 -0.136 RESID 169 (K): CA 58.378 58.378 59.491 -1.113 RESID 169 (K): CB 32.556 32.556 32.624 -0.068 RESID 169 (K): H 8.409 8.409 8.681 -0.272 RESID 170 (E): N 120.488 120.488 119.302 1.186 RESID 170 (E): HA 4.139 4.139 4.153 -0.014 RESID 170 (E): C 178.106 178.106 178.405 -0.299 RESID 170 (E): CA 58.308 58.308 58.861 -0.553 RESID 170 (E): CB 29.525 29.525 29.435 0.090 RESID 170 (E): H 8.351 8.351 7.865 0.486 RESID 171 (A): N 123.572 123.572 122.246 1.326 RESID 171 (A): HA 4.148 4.148 4.070 0.078 RESID 171 (A): C 180.020 180.020 179.612 0.408 RESID 171 (A): CA 54.356 54.356 55.062 -0.706 RESID 171 (A): CB 18.497 18.497 18.115 0.382 RESID 171 (A): H 8.124 8.124 8.932 -0.808 RESID 172 (A): N 121.868 121.868 120.836 1.032 RESID 172 (A): HA 4.113 4.113 3.866 0.247 RESID 172 (A): C 179.771 179.771 179.235 0.536 RESID 172 (A): CA 54.755 54.755 55.210 -0.455 RESID 172 (A): CB 18.408 18.408 18.088 0.320 RESID 172 (A): H 8.261 8.261 8.469 -0.208 RESID 173 (Q): N 118.333 118.333 118.840 -0.507 RESID 173 (Q): HA 4.139 4.139 4.106 0.033 RESID 173 (Q): C 178.195 178.195 178.297 -0.102 RESID 173 (Q): CA 58.251 58.251 58.931 -0.680 RESID 173 (Q): CB 28.396 28.396 28.904 -0.508 RESID 173 (Q): H 8.105 8.105 7.486 0.619 RESID 174 (L): N 121.000 121.000 117.587 3.413 RESID 174 (L): HA 4.192 4.192 4.259 -0.067 RESID 174 (L): C 178.972 178.972 179.315 -0.343 RESID 174 (L): CA 57.313 57.313 57.818 -0.505 RESID 174 (L): CB 41.732 41.732 41.010 0.722 RESID 174 (L): H 7.902 7.902 8.144 -0.242 RESID 175 (R): N 120.354 120.354 119.735 0.619 RESID 175 (R): HA 4.046 4.046 4.035 0.011 RESID 175 (R): C 178.177 178.177 178.916 -0.739 RESID 175 (R): CA 59.182 59.182 59.061 0.121 RESID 175 (R): CB 30.196 30.196 29.339 0.857 RESID 175 (R): H 8.017 8.017 8.634 -0.617 RESID 176 (E): N 119.101 119.101 119.771 -0.670 RESID 176 (E): HA 4.052 4.052 4.147 -0.095 RESID 176 (E): C 178.802 178.802 179.086 -0.284 RESID 176 (E): CA 59.222 59.222 59.175 0.047 RESID 176 (E): CB 29.694 29.694 29.548 0.146 RESID 176 (E): H 8.152 8.152 7.876 0.276 RESID 177 (E): N 120.381 120.381 119.167 1.214 RESID 177 (E): HA 4.113 4.113 4.011 0.102 RESID 177 (E): C 178.559 178.559 179.026 -0.467 RESID 177 (E): CA 59.010 59.010 59.582 -0.572 RESID 177 (E): CB 29.498 29.498 29.583 -0.085 RESID 177 (E): H 8.151 8.151 8.680 -0.529 RESID 178 (R): N 120.072 120.072 119.189 0.883 RESID 178 (R): HA 4.098 4.098 4.095 0.003 RESID 178 (R): C 178.709 178.709 178.854 -0.145 RESID 178 (R): CA 58.744 58.744 58.936 -0.192 RESID 178 (R): CB 30.053 30.053 29.747 0.306 RESID 178 (R): H 8.146 8.146 8.292 -0.146 RESID 179 (L): N 120.072 120.072 121.423 -1.351 RESID 179 (L): HA 4.179 4.179 4.211 -0.032 RESID 179 (L): C 179.370 179.370 178.309 1.061 RESID 179 (L): CA 57.361 57.361 57.463 -0.102 RESID 179 (L): CB 41.831 41.831 42.055 -0.224 RESID 179 (L): H 8.077 8.077 7.585 0.492 RESID 180 (R): N 120.674 120.674 120.025 0.649 RESID 180 (R): HA 4.155 4.155 3.932 0.223 RESID 180 (R): C 178.207 178.207 178.685 -0.478 RESID 180 (R): CA 58.602 58.602 59.424 -0.822 RESID 180 (R): CB 30.157 30.157 30.179 -0.022 RESID 180 (R): H 8.008 8.008 8.453 -0.445 RESID 181 (Q): N 118.966 118.966 116.670 2.296 RESID 181 (Q): HA 4.139 4.139 4.073 0.066 RESID 181 (Q): C 177.701 177.701 178.111 -0.410 RESID 181 (Q): CA 57.785 57.785 58.783 -0.998 RESID 181 (Q): CB 28.721 28.721 28.115 0.606 RESID 181 (Q): H 8.136 8.136 8.801 -0.665 RESID 182 (Y): N 120.072 120.072 122.759 -2.687 RESID 182 (Y): HA 4.417 4.417 4.106 0.311 RESID 182 (Y): C 176.843 176.843 176.941 -0.098 RESID 182 (Y): CA 59.480 59.480 60.984 -1.504 RESID 182 (Y): CB 38.383 38.383 38.325 0.058 RESID 182 (Y): H 8.099 8.099 7.773 0.326 RESID 183 (A): N 123.052 123.052 120.043 3.009 RESID 183 (A): HA 4.164 4.164 3.873 0.291 RESID 183 (A): C 179.081 179.081 178.792 0.289 RESID 183 (A): CA 53.922 53.922 54.700 -0.778 RESID 183 (A): CB 18.804 18.804 18.053 0.751 RESID 183 (A): H 8.037 8.037 8.445 -0.408 RESID 184 (E): N 118.966 118.966 118.934 0.032 RESID 184 (E): HA 4.156 4.156 4.097 0.059 RESID 184 (E): C 177.572 177.572 179.235 -1.663 RESID 184 (E): CA 57.776 57.776 58.966 -1.190 RESID 184 (E): CB 30.150 30.150 29.670 0.480 RESID 184 (E): H 8.136 8.136 7.976 0.160 RESID 185 (K): N 120.744 120.744 119.555 1.189 RESID 185 (K): HA 4.189 4.189 4.105 0.084 RESID 185 (K): C 177.477 177.477 178.329 -0.852 RESID 185 (K): CA 57.414 57.414 58.697 -1.283 RESID 185 (K): CB 32.608 32.608 33.039 -0.431 RESID 185 (K): H 8.023 8.023 8.195 -0.172 RESID 186 (K): N 120.744 120.744 116.862 3.882 RESID 186 (K): HA 4.194 4.194 4.398 -0.204 RESID 186 (K): C 176.657 176.657 175.844 0.813 RESID 186 (K): CA 56.410 56.410 54.206 2.204 RESID 186 (K): CB 32.657 32.657 30.523 2.134 RESID 186 (K): H 8.012 8.012 7.796 0.216 RESID 187 (A): N 123.690 123.690 121.987 1.703 RESID 187 (A): HA 4.281 4.281 4.150 0.131 RESID 187 (A): C 177.645 177.645 177.904 -0.259 RESID 187 (A): CA 52.582 52.582 54.283 -1.701 RESID 187 (A): CB 19.211 19.211 19.398 -0.187 RESID 187 (A): H 7.979 7.979 7.268 0.711 RESID 188 (K): N 120.485 120.485 119.300 1.185 RESID 188 (K): HA 4.265 4.265 4.400 -0.135 RESID 188 (K): C 176.389 176.389 175.464 0.925 RESID 188 (K): CA 56.275 56.275 55.687 0.589 RESID 188 (K): CB 33.110 33.110 32.063 1.047 RESID 188 (K): H 8.086 8.086 8.025 0.061 RESID 189 (K): N 124.374 124.374 127.208 -2.834 RESID 189 (K): HA 4.595 4.595 4.634 -0.039 RESID 189 (K): C 174.474 174.474 175.598 -1.124 RESID 189 (K): CA 54.310 54.310 54.600 -0.290 RESID 189 (K): CB 32.584 32.584 32.317 0.267 RESID 189 (K): H 8.282 8.282 8.546 -0.264 RESID 190 (P): HA 4.375 4.375 4.357 0.018 RESID 190 (P): C 176.336 176.336 176.068 0.268 RESID 190 (P): CA 63.022 63.022 63.599 -0.577 RESID 190 (P): CB 32.209 32.209 32.043 0.166 RESID 191 (A): N 125.222 125.222 121.652 3.570 RESID 191 (A): HA 4.343 4.343 4.468 -0.125 RESID 191 (A): C 176.606 176.606 175.864 0.742 RESID 191 (A): CA 52.358 52.358 51.489 0.869 RESID 191 (A): CB 19.169 19.169 20.205 -1.036 RESID 191 (A): H 8.379 8.379 7.427 0.952 N HA C CA CB H RESID 151 (G): 1.419 ----- -0.592 0.379 ----- 0.368 RESID 152 (S): -4.042 -0.445 -0.690 0.449 0.629 0.222 RESID 153 (E): 0.393 0.202 -0.489 -1.848 0.305 0.143 RESID 154 (D): 3.786 -0.441 -0.407 -0.888 -0.619 0.292 RESID 155 (D): 1.113 0.098 -0.348 -1.942 0.190 -0.030 RESID 156 (D): 2.261 -0.085 0.247 -0.079 -1.768 0.567 RESID 157 (I): -0.503 -0.087 0.951 0.618 -0.384 0.203 RESID 158 (D): -1.225 -0.063 0.189 -0.365 -0.064 -0.187 RESID 159 (L): -2.314 0.065 0.689 -1.212 -0.444 -0.157 RESID 160 (F): -0.027 -0.034 1.008 0.782 1.620 0.304 RESID 161 (G): -0.273 ----- 1.035 1.012 ----- 0.361 RESID 162 (S): -0.059 -0.283 -0.900 1.962 -1.636 -0.847 RESID 163 (D): -3.315 0.012 -0.808 -1.644 0.433 -0.450 RESID 164 (N): 1.232 0.008 -1.214 -1.140 -0.045 0.542 RESID 165 (E): 0.649 0.262 -0.818 -2.477 0.269 0.765 RESID 166 (E): 5.141 0.113 -1.185 -0.890 1.540 0.117 RESID 167 (E): 2.294 0.061 0.030 -0.401 0.492 0.437 RESID 168 (D): 1.575 -0.055 0.449 0.552 -0.235 0.750 RESID 169 (K): -4.584 0.185 -0.136 -1.113 -0.068 -0.272 RESID 170 (E): 1.186 -0.014 -0.299 -0.553 0.090 0.486 RESID 171 (A): 1.326 0.078 0.408 -0.706 0.382 -0.808 RESID 172 (A): 1.032 0.247 0.536 -0.455 0.320 -0.208 RESID 173 (Q): -0.507 0.033 -0.102 -0.680 -0.508 0.619 RESID 174 (L): 3.413 -0.067 -0.343 -0.505 0.722 -0.242 RESID 175 (R): 0.619 0.011 -0.739 0.121 0.857 -0.617 RESID 176 (E): -0.670 -0.095 -0.284 0.047 0.146 0.276 RESID 177 (E): 1.214 0.102 -0.467 -0.572 -0.085 -0.529 RESID 178 (R): 0.883 0.003 -0.145 -0.192 0.306 -0.146 RESID 179 (L): -1.351 -0.032 1.061 -0.102 -0.224 0.492 RESID 180 (R): 0.649 0.223 -0.478 -0.822 -0.022 -0.445 RESID 181 (Q): 2.296 0.066 -0.410 -0.998 0.606 -0.665 RESID 182 (Y): -2.687 0.311 -0.098 -1.504 0.058 0.326 RESID 183 (A): 3.009 0.291 0.289 -0.778 0.751 -0.408 RESID 184 (E): 0.032 0.059 -1.663 -1.190 0.480 0.160 RESID 185 (K): 1.189 0.084 -0.852 -1.283 -0.431 -0.172 RESID 186 (K): 3.882 -0.204 0.813 2.204 2.134 0.216 RESID 187 (A): 1.703 0.131 -0.259 -1.701 -0.187 0.711 RESID 188 (K): 1.185 -0.135 0.925 0.589 1.047 0.061 RESID 189 (K): -2.834 -0.039 -1.124 -0.290 0.267 -0.264 RESID 190 (P): ----- 0.018 0.268 -0.577 0.166 ----- RESID 191 (A): 3.570 -0.125 0.742 0.869 -1.036 0.952 DATA CS_STAT_INFO N RMS: 2.231 ppm Count: 40 Average Difference: -0.567 +/- 2.185 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 44 Average Difference: 0.009 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.698 ppm Count: 42 Average Difference: 0.114 +/- 0.696 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 42 Average Difference: 0.385 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 0.759 ppm Count: 40 Average Difference: -0.138 +/- 0.756 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 40 Average Difference: -0.073 +/- 0.460 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.570 -0.095 RESID 150 (P): C 177.572 177.572 176.149 1.423 RESID 150 (P): CA 63.520 63.520 63.138 0.382 RESID 150 (P): CB 32.192 32.192 31.301 0.891 RESID 151 (G): N 111.146 111.146 111.576 -0.430 RESID 151 (G): C 174.366 174.366 173.061 1.305 RESID 151 (G): CA 45.238 45.238 45.429 -0.191 RESID 151 (G): H 8.773 8.773 7.939 0.834 RESID 152 (S): N 115.871 115.871 113.853 2.018 RESID 152 (S): HA 4.518 4.518 4.212 0.306 RESID 152 (S): C 174.355 174.355 175.237 -0.882 RESID 152 (S): CA 58.311 58.311 58.512 -0.201 RESID 152 (S): CB 64.010 64.010 62.519 1.492 RESID 152 (S): H 8.244 8.244 8.670 -0.426 RESID 153 (E): N 122.647 122.647 120.295 2.352 RESID 153 (E): HA 4.309 4.309 4.010 0.299 RESID 153 (E): C 176.497 176.497 177.282 -0.785 RESID 153 (E): CA 57.108 57.108 59.354 -2.246 RESID 153 (E): CB 29.866 29.866 29.510 0.356 RESID 153 (E): H 8.722 8.722 8.747 -0.025 RESID 154 (D): N 120.260 120.260 116.357 3.903 RESID 154 (D): HA 4.595 4.595 4.743 -0.148 RESID 154 (D): C 176.055 176.055 177.923 -1.868 RESID 154 (D): CA 54.642 54.642 55.368 -0.726 RESID 154 (D): CB 41.253 41.253 40.902 0.351 RESID 154 (D): H 8.261 8.261 8.187 0.074 RESID 155 (D): N 120.395 120.395 119.970 0.425 RESID 155 (D): HA 4.556 4.556 4.452 0.104 RESID 155 (D): C 176.137 176.137 177.019 -0.882 RESID 155 (D): CA 54.657 54.657 56.598 -1.941 RESID 155 (D): CB 41.368 41.368 40.704 0.664 RESID 155 (D): H 8.160 8.160 8.312 -0.152 RESID 156 (D): N 120.612 120.612 118.029 2.583 RESID 156 (D): HA 4.606 4.606 4.619 -0.013 RESID 156 (D): C 176.250 176.250 176.281 -0.031 RESID 156 (D): CA 54.579 54.579 55.045 -0.466 RESID 156 (D): CB 41.160 41.160 41.709 -0.549 RESID 156 (D): H 8.282 8.282 8.097 0.185 RESID 157 (I): N 120.493 120.493 121.486 -0.993 RESID 157 (I): HA 4.100 4.100 4.061 0.039 RESID 157 (I): C 175.970 175.970 175.433 0.537 RESID 157 (I): CA 61.583 61.583 61.908 -0.325 RESID 157 (I): CB 39.023 39.023 38.399 0.624 RESID 157 (I): H 7.922 7.922 7.210 0.712 RESID 158 (D): N 123.940 123.940 126.733 -2.793 RESID 158 (D): HA 4.580 4.580 4.875 -0.295 RESID 158 (D): C 176.389 176.389 176.467 -0.078 RESID 158 (D): CA 54.353 54.353 52.805 1.548 RESID 158 (D): CB 41.060 41.060 43.407 -2.347 RESID 158 (D): H 8.370 8.370 8.594 -0.224 RESID 159 (L): N 123.021 123.021 123.658 -0.637 RESID 159 (L): HA 4.186 4.186 4.294 -0.108 RESID 159 (L): C 177.473 177.473 176.980 0.493 RESID 159 (L): CA 55.464 55.464 54.120 1.344 RESID 159 (L): CB 42.252 42.252 39.972 2.280 RESID 159 (L): H 8.096 8.096 8.608 -0.512 RESID 160 (F): N 119.552 119.552 120.674 -1.122 RESID 160 (F): HA 4.608 4.608 4.424 0.184 RESID 160 (F): C 176.533 176.533 176.391 0.142 RESID 160 (F): CA 58.000 58.000 58.131 -0.131 RESID 160 (F): CB 39.456 39.456 39.235 0.221 RESID 160 (F): H 8.203 8.203 7.771 0.432 RESID 161 (G): N 110.203 110.203 106.321 3.882 RESID 161 (G): C 174.239 174.239 172.648 1.591 RESID 161 (G): CA 45.527 45.527 44.547 0.980 RESID 161 (G): H 8.252 8.252 7.167 1.085 RESID 162 (S): N 115.612 115.612 113.757 1.855 RESID 162 (S): HA 4.484 4.484 4.425 0.059 RESID 162 (S): C 174.400 174.400 174.126 0.274 RESID 162 (S): CA 58.337 58.337 58.100 0.237 RESID 162 (S): CB 64.000 64.000 64.156 -0.156 RESID 162 (S): H 8.264 8.264 7.515 0.749 RESID 163 (D): N 122.150 122.150 118.990 3.160 RESID 163 (D): HA 4.613 4.613 4.714 -0.101 RESID 163 (D): C 175.973 175.973 175.458 0.515 RESID 163 (D): CA 54.519 54.519 53.889 0.630 RESID 163 (D): CB 41.059 41.059 40.678 0.381 RESID 163 (D): H 8.506 8.506 8.365 0.141 RESID 164 (N): N 118.768 118.768 117.356 1.412 RESID 164 (N): HA 4.708 4.708 4.574 0.134 RESID 164 (N): C 175.298 175.298 175.824 -0.526 RESID 164 (N): CA 53.462 53.462 54.058 -0.596 RESID 164 (N): CB 39.187 39.187 38.671 0.516 RESID 164 (N): H 8.341 8.341 7.909 0.432 RESID 165 (E): N 121.525 121.525 119.883 1.642 RESID 165 (E): HA 4.244 4.244 4.266 -0.022 RESID 165 (E): C 176.804 176.804 176.190 0.614 RESID 165 (E): CA 57.136 57.136 56.646 0.490 RESID 165 (E): CB 30.211 30.211 27.752 2.459 RESID 165 (E): H 8.458 8.458 8.380 0.078 RESID 166 (E): N 121.285 121.285 124.172 -2.887 RESID 166 (E): HA 4.244 4.244 4.121 0.123 RESID 166 (E): C 176.781 176.781 177.188 -0.407 RESID 166 (E): CA 57.164 57.164 57.906 -0.742 RESID 166 (E): CB 30.407 30.407 29.842 0.565 RESID 166 (E): H 8.410 8.410 8.345 0.065 RESID 167 (E): N 122.026 122.026 120.676 1.350 RESID 167 (E): HA 4.217 4.217 4.304 -0.087 RESID 167 (E): C 176.497 176.497 175.761 0.736 RESID 167 (E): CA 57.187 57.187 56.868 0.319 RESID 167 (E): CB 30.503 30.503 30.227 0.277 RESID 167 (E): H 8.351 8.351 8.555 -0.204 RESID 168 (D): N 121.951 121.951 122.348 -0.397 RESID 168 (D): HA 4.616 4.616 4.626 -0.010 RESID 168 (D): C 176.884 176.884 176.245 0.639 RESID 168 (D): CA 54.304 54.304 54.326 -0.022 RESID 168 (D): CB 41.363 41.363 40.359 1.004 RESID 168 (D): H 8.374 8.374 8.346 0.028 RESID 169 (K): N 123.159 123.159 126.623 -3.464 RESID 169 (K): HA 4.139 4.139 3.876 0.263 RESID 169 (K): C 178.304 178.304 177.779 0.525 RESID 169 (K): CA 58.378 58.378 59.904 -1.526 RESID 169 (K): CB 32.556 32.556 32.713 -0.157 RESID 169 (K): H 8.409 8.409 7.968 0.441 RESID 170 (E): N 120.488 120.488 119.868 0.620 RESID 170 (E): HA 4.139 4.139 4.066 0.073 RESID 170 (E): C 178.106 178.106 178.274 -0.168 RESID 170 (E): CA 58.308 58.308 59.585 -1.277 RESID 170 (E): CB 29.525 29.525 28.777 0.748 RESID 170 (E): H 8.351 8.351 8.545 -0.194 RESID 171 (A): N 123.572 123.572 120.918 2.654 RESID 171 (A): HA 4.148 4.148 4.061 0.087 RESID 171 (A): C 180.020 180.020 179.404 0.616 RESID 171 (A): CA 54.356 54.356 54.835 -0.479 RESID 171 (A): CB 18.497 18.497 18.118 0.379 RESID 171 (A): H 8.124 8.124 8.120 0.004 RESID 172 (A): N 121.868 121.868 121.454 0.414 RESID 172 (A): HA 4.113 4.113 3.880 0.233 RESID 172 (A): C 179.771 179.771 179.374 0.397 RESID 172 (A): CA 54.755 54.755 54.946 -0.191 RESID 172 (A): CB 18.408 18.408 18.301 0.107 RESID 172 (A): H 8.261 8.261 8.114 0.147 RESID 173 (Q): N 118.333 118.333 119.043 -0.710 RESID 173 (Q): HA 4.139 4.139 4.055 0.084 RESID 173 (Q): C 178.195 178.195 178.308 -0.113 RESID 173 (Q): CA 58.251 58.251 59.020 -0.769 RESID 173 (Q): CB 28.396 28.396 29.024 -0.628 RESID 173 (Q): H 8.105 8.105 8.202 -0.097 RESID 174 (L): N 121.000 121.000 117.621 3.379 RESID 174 (L): HA 4.192 4.192 4.032 0.160 RESID 174 (L): C 178.972 178.972 178.795 0.177 RESID 174 (L): CA 57.313 57.313 58.196 -0.883 RESID 174 (L): CB 41.732 41.732 41.148 0.584 RESID 174 (L): H 7.902 7.902 7.776 0.126 RESID 175 (R): N 120.354 120.354 118.046 2.308 RESID 175 (R): HA 4.046 4.046 4.044 0.002 RESID 175 (R): C 178.177 178.177 178.405 -0.228 RESID 175 (R): CA 59.182 59.182 59.048 0.134 RESID 175 (R): CB 30.196 30.196 29.472 0.724 RESID 175 (R): H 8.017 8.017 8.214 -0.197 RESID 176 (E): N 119.101 119.101 120.520 -1.419 RESID 176 (E): HA 4.052 4.052 4.165 -0.113 RESID 176 (E): C 178.802 178.802 178.812 -0.010 RESID 176 (E): CA 59.222 59.222 59.031 0.191 RESID 176 (E): CB 29.694 29.694 28.909 0.785 RESID 176 (E): H 8.152 8.152 7.651 0.501 RESID 177 (E): N 120.381 120.381 119.061 1.320 RESID 177 (E): HA 4.113 4.113 4.027 0.086 RESID 177 (E): C 178.559 178.559 179.195 -0.636 RESID 177 (E): CA 59.010 59.010 59.337 -0.327 RESID 177 (E): CB 29.498 29.498 29.222 0.276 RESID 177 (E): H 8.151 8.151 8.429 -0.278 RESID 178 (R): N 120.072 120.072 118.698 1.374 RESID 178 (R): HA 4.098 4.098 4.116 -0.018 RESID 178 (R): C 178.709 178.709 178.949 -0.240 RESID 178 (R): CA 58.744 58.744 58.916 -0.172 RESID 178 (R): CB 30.053 30.053 29.889 0.164 RESID 178 (R): H 8.146 8.146 8.138 0.008 RESID 179 (L): N 120.072 120.072 120.699 -0.627 RESID 179 (L): HA 4.179 4.179 4.210 -0.031 RESID 179 (L): C 179.370 179.370 178.354 1.016 RESID 179 (L): CA 57.361 57.361 57.047 0.313 RESID 179 (L): CB 41.831 41.831 41.885 -0.054 RESID 179 (L): H 8.077 8.077 8.080 -0.003 RESID 180 (R): N 120.674 120.674 120.202 0.472 RESID 180 (R): HA 4.155 4.155 3.970 0.185 RESID 180 (R): C 178.207 178.207 178.533 -0.326 RESID 180 (R): CA 58.602 58.602 60.065 -1.463 RESID 180 (R): CB 30.157 30.157 30.346 -0.189 RESID 180 (R): H 8.008 8.008 8.163 -0.155 RESID 181 (Q): N 118.966 118.966 118.158 0.808 RESID 181 (Q): HA 4.139 4.139 4.080 0.059 RESID 181 (Q): C 177.701 177.701 178.331 -0.630 RESID 181 (Q): CA 57.785 57.785 58.366 -0.581 RESID 181 (Q): CB 28.721 28.721 27.644 1.077 RESID 181 (Q): H 8.136 8.136 8.325 -0.189 RESID 182 (Y): N 120.072 120.072 122.553 -2.481 RESID 182 (Y): HA 4.417 4.417 4.130 0.287 RESID 182 (Y): C 176.843 176.843 176.892 -0.049 RESID 182 (Y): CA 59.480 59.480 61.550 -2.070 RESID 182 (Y): CB 38.383 38.383 38.582 -0.199 RESID 182 (Y): H 8.099 8.099 7.889 0.210 RESID 183 (A): N 123.052 123.052 119.917 3.135 RESID 183 (A): HA 4.164 4.164 4.012 0.152 RESID 183 (A): C 179.081 179.081 178.750 0.331 RESID 183 (A): CA 53.922 53.922 54.513 -0.591 RESID 183 (A): CB 18.804 18.804 18.308 0.496 RESID 183 (A): H 8.037 8.037 8.160 -0.123 RESID 184 (E): N 118.966 118.966 118.548 0.418 RESID 184 (E): HA 4.156 4.156 4.120 0.036 RESID 184 (E): C 177.572 177.572 178.581 -1.009 RESID 184 (E): CA 57.776 57.776 58.714 -0.938 RESID 184 (E): CB 30.150 30.150 29.849 0.301 RESID 184 (E): H 8.136 8.136 8.011 0.125 RESID 185 (K): N 120.744 120.744 116.941 3.803 RESID 185 (K): HA 4.189 4.189 4.193 -0.004 RESID 185 (K): C 177.477 177.477 178.175 -0.698 RESID 185 (K): CA 57.414 57.414 57.514 -0.100 RESID 185 (K): CB 32.608 32.608 33.091 -0.483 RESID 185 (K): H 8.023 8.023 7.698 0.325 RESID 186 (K): N 120.744 120.744 121.860 -1.116 RESID 186 (K): HA 4.194 4.194 4.397 -0.203 RESID 186 (K): C 176.657 176.657 175.677 0.980 RESID 186 (K): CA 56.410 56.410 55.622 0.788 RESID 186 (K): CB 32.657 32.657 30.510 2.147 RESID 186 (K): H 8.012 8.012 7.870 0.142 RESID 187 (A): N 123.690 123.690 125.529 -1.839 RESID 187 (A): HA 4.281 4.281 4.173 0.108 RESID 187 (A): C 177.645 177.645 177.510 0.135 RESID 187 (A): CA 52.582 52.582 54.170 -1.588 RESID 187 (A): CB 19.211 19.211 19.391 -0.180 RESID 187 (A): H 7.979 7.979 8.112 -0.133 RESID 188 (K): N 120.485 120.485 113.907 6.578 RESID 188 (K): HA 4.265 4.265 4.302 -0.037 RESID 188 (K): C 176.389 176.389 176.989 -0.600 RESID 188 (K): CA 56.275 56.275 56.571 -0.296 RESID 188 (K): CB 33.110 33.110 32.903 0.207 RESID 188 (K): H 8.086 8.086 7.957 0.129 RESID 189 (K): N 124.374 124.374 118.819 5.555 RESID 189 (K): HA 4.595 4.595 4.609 -0.014 RESID 189 (K): C 174.474 174.474 173.902 0.572 RESID 189 (K): CA 54.310 54.310 56.490 -2.180 RESID 189 (K): CB 32.584 32.584 32.767 -0.183 RESID 189 (K): H 8.282 8.282 8.278 0.004 RESID 190 (P): HA 4.375 4.375 4.270 0.105 RESID 190 (P): C 176.336 176.336 175.218 1.118 RESID 190 (P): CA 63.022 63.022 63.287 -0.265 RESID 190 (P): CB 32.209 32.209 32.145 0.064 RESID 191 (A): N 125.222 125.222 125.734 -0.512 RESID 191 (A): HA 4.343 4.343 4.459 -0.116 RESID 191 (A): C 176.606 176.606 175.971 0.635 RESID 191 (A): CA 52.358 52.358 51.389 0.970 RESID 191 (A): CB 19.169 19.169 19.254 -0.085 RESID 191 (A): H 8.379 8.379 8.346 0.033 N HA C CA CB H RESID 151 (G): -0.430 ----- 1.305 -0.191 ----- 0.834 RESID 152 (S): 2.018 0.306 -0.882 -0.201 1.492 -0.426 RESID 153 (E): 2.352 0.299 -0.785 -2.246 0.356 -0.025 RESID 154 (D): 3.903 -0.148 -1.868 -0.726 0.351 0.074 RESID 155 (D): 0.425 0.104 -0.882 -1.941 0.664 -0.152 RESID 156 (D): 2.583 -0.013 -0.031 -0.466 -0.549 0.185 RESID 157 (I): -0.993 0.039 0.537 -0.325 0.624 0.712 RESID 158 (D): -2.793 -0.295 -0.078 1.548 -2.347 -0.224 RESID 159 (L): -0.637 -0.108 0.493 1.344 2.280 -0.512 RESID 160 (F): -1.122 0.184 0.142 -0.131 0.221 0.432 RESID 161 (G): 3.882 ----- 1.591 0.980 ----- 1.085 RESID 162 (S): 1.855 0.059 0.274 0.237 -0.156 0.749 RESID 163 (D): 3.160 -0.101 0.515 0.630 0.381 0.141 RESID 164 (N): 1.412 0.134 -0.526 -0.596 0.516 0.432 RESID 165 (E): 1.642 -0.022 0.614 0.490 2.459 0.078 RESID 166 (E): -2.887 0.123 -0.407 -0.742 0.565 0.065 RESID 167 (E): 1.350 -0.087 0.736 0.319 0.277 -0.204 RESID 168 (D): -0.397 -0.010 0.639 -0.022 1.004 0.028 RESID 169 (K): -3.464 0.263 0.525 -1.526 -0.157 0.441 RESID 170 (E): 0.620 0.073 -0.168 -1.277 0.748 -0.194 RESID 171 (A): 2.654 0.087 0.616 -0.479 0.379 0.004 RESID 172 (A): 0.414 0.233 0.397 -0.191 0.107 0.147 RESID 173 (Q): -0.710 0.084 -0.113 -0.769 -0.628 -0.097 RESID 174 (L): 3.379 0.160 0.177 -0.883 0.584 0.126 RESID 175 (R): 2.308 0.002 -0.228 0.134 0.724 -0.197 RESID 176 (E): -1.419 -0.113 -0.010 0.191 0.785 0.501 RESID 177 (E): 1.320 0.086 -0.636 -0.327 0.276 -0.278 RESID 178 (R): 1.374 -0.018 -0.240 -0.172 0.164 0.008 RESID 179 (L): -0.627 -0.031 1.016 0.313 -0.054 -0.003 RESID 180 (R): 0.472 0.185 -0.326 -1.463 -0.189 -0.155 RESID 181 (Q): 0.808 0.059 -0.630 -0.581 1.077 -0.189 RESID 182 (Y): -2.481 0.287 -0.049 -2.070 -0.199 0.210 RESID 183 (A): 3.135 0.152 0.331 -0.591 0.496 -0.123 RESID 184 (E): 0.418 0.036 -1.009 -0.938 0.301 0.125 RESID 185 (K): 3.803 -0.004 -0.698 -0.100 -0.483 0.325 RESID 186 (K): -1.116 -0.203 0.980 0.788 2.147 0.142 RESID 187 (A): -1.839 0.108 0.135 -1.588 -0.180 -0.133 RESID 188 (K): 6.578 -0.037 -0.600 -0.296 0.207 0.129 RESID 189 (K): 5.555 -0.014 0.572 -2.180 -0.183 0.004 RESID 190 (P): ----- 0.105 1.118 -0.265 0.064 ----- RESID 191 (A): -0.512 -0.116 0.635 0.970 -0.085 0.033 DATA CS_STAT_INFO N RMS: 2.446 ppm Count: 40 Average Difference: -0.900 +/- 2.303 ppm DATA CS_STAT_INFO HA RMS: 0.151 ppm Count: 44 Average Difference: -0.049 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 0.731 ppm Count: 42 Average Difference: -0.110 +/- 0.732 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 42 Average Difference: 0.356 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 0.899 ppm Count: 40 Average Difference: -0.373 +/- 0.828 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 40 Average Difference: -0.103 +/- 0.338 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.433 0.042 RESID 150 (P): C 177.572 177.572 177.115 0.457 RESID 150 (P): CA 63.520 63.520 62.940 0.580 RESID 150 (P): CB 32.192 32.192 32.079 0.113 RESID 151 (G): N 111.146 111.146 109.013 2.133 RESID 151 (G): C 174.366 174.366 174.291 0.075 RESID 151 (G): CA 45.238 45.238 45.123 0.115 RESID 151 (G): H 8.773 8.773 8.253 0.520 RESID 152 (S): N 115.871 115.871 118.710 -2.839 RESID 152 (S): HA 4.518 4.518 4.494 0.024 RESID 152 (S): C 174.355 174.355 174.616 -0.261 RESID 152 (S): CA 58.311 58.311 57.772 0.539 RESID 152 (S): CB 64.010 64.010 64.431 -0.421 RESID 152 (S): H 8.244 8.244 8.481 -0.237 RESID 153 (E): N 122.647 122.647 122.181 0.466 RESID 153 (E): HA 4.309 4.309 4.201 0.108 RESID 153 (E): C 176.497 176.497 178.037 -1.540 RESID 153 (E): CA 57.108 57.108 58.836 -1.728 RESID 153 (E): CB 29.866 29.866 29.904 -0.038 RESID 153 (E): H 8.722 8.722 8.294 0.428 RESID 154 (D): N 120.260 120.260 118.073 2.187 RESID 154 (D): HA 4.595 4.595 4.474 0.121 RESID 154 (D): C 176.055 176.055 177.236 -1.181 RESID 154 (D): CA 54.642 54.642 56.394 -1.752 RESID 154 (D): CB 41.253 41.253 40.816 0.438 RESID 154 (D): H 8.261 8.261 8.309 -0.048 RESID 155 (D): N 120.395 120.395 116.745 3.650 RESID 155 (D): HA 4.556 4.556 4.504 0.052 RESID 155 (D): C 176.137 176.137 176.951 -0.814 RESID 155 (D): CA 54.657 54.657 55.782 -1.125 RESID 155 (D): CB 41.368 41.368 40.812 0.555 RESID 155 (D): H 8.160 8.160 8.144 0.016 RESID 156 (D): N 120.612 120.612 118.575 2.037 RESID 156 (D): HA 4.606 4.606 4.519 0.087 RESID 156 (D): C 176.250 176.250 176.863 -0.613 RESID 156 (D): CA 54.579 54.579 54.516 0.063 RESID 156 (D): CB 41.160 41.160 41.122 0.038 RESID 156 (D): H 8.282 8.282 8.062 0.220 RESID 157 (I): N 120.493 120.493 121.732 -1.239 RESID 157 (I): HA 4.100 4.100 3.843 0.257 RESID 157 (I): C 175.970 175.970 175.106 0.864 RESID 157 (I): CA 61.583 61.583 62.913 -1.330 RESID 157 (I): CB 39.023 39.023 37.817 1.206 RESID 157 (I): H 7.922 7.922 7.411 0.511 RESID 158 (D): N 123.940 123.940 127.348 -3.408 RESID 158 (D): HA 4.580 4.580 4.840 -0.260 RESID 158 (D): C 176.389 176.389 176.594 -0.205 RESID 158 (D): CA 54.353 54.353 53.422 0.931 RESID 158 (D): CB 41.060 41.060 43.174 -2.114 RESID 158 (D): H 8.370 8.370 8.619 -0.249 RESID 159 (L): N 123.021 123.021 125.264 -2.243 RESID 159 (L): HA 4.186 4.186 4.259 -0.073 RESID 159 (L): C 177.473 177.473 177.304 0.169 RESID 159 (L): CA 55.464 55.464 55.942 -0.478 RESID 159 (L): CB 42.252 42.252 42.223 0.029 RESID 159 (L): H 8.096 8.096 8.665 -0.569 RESID 160 (F): N 119.552 119.552 117.924 1.628 RESID 160 (F): HA 4.608 4.608 4.464 0.144 RESID 160 (F): C 176.533 176.533 177.816 -1.283 RESID 160 (F): CA 58.000 58.000 59.663 -1.663 RESID 160 (F): CB 39.456 39.456 40.654 -1.198 RESID 160 (F): H 8.203 8.203 7.929 0.274 RESID 161 (G): N 110.203 110.203 107.677 2.526 RESID 161 (G): C 174.239 174.239 174.764 -0.525 RESID 161 (G): CA 45.527 45.527 46.659 -1.132 RESID 161 (G): H 8.252 8.252 9.086 -0.834 RESID 162 (S): N 115.612 115.612 115.573 0.039 RESID 162 (S): HA 4.484 4.484 4.611 -0.127 RESID 162 (S): C 174.400 174.400 173.823 0.577 RESID 162 (S): CA 58.337 58.337 56.847 1.490 RESID 162 (S): CB 64.000 64.000 65.431 -1.431 RESID 162 (S): H 8.264 8.264 7.533 0.731 RESID 163 (D): N 122.150 122.150 122.135 0.015 RESID 163 (D): HA 4.613 4.613 4.169 0.444 RESID 163 (D): C 175.973 175.973 176.695 -0.722 RESID 163 (D): CA 54.519 54.519 56.581 -2.062 RESID 163 (D): CB 41.059 41.059 41.094 -0.036 RESID 163 (D): H 8.506 8.506 8.588 -0.082 RESID 164 (N): N 118.768 118.768 113.487 5.281 RESID 164 (N): HA 4.708 4.708 4.595 0.113 RESID 164 (N): C 175.298 175.298 173.658 1.640 RESID 164 (N): CA 53.462 53.462 53.431 0.031 RESID 164 (N): CB 39.187 39.187 40.398 -1.211 RESID 164 (N): H 8.341 8.341 7.786 0.555 RESID 165 (E): N 121.525 121.525 116.645 4.880 RESID 165 (E): HA 4.244 4.244 4.243 0.001 RESID 165 (E): C 176.804 176.804 175.262 1.542 RESID 165 (E): CA 57.136 57.136 56.489 0.647 RESID 165 (E): CB 30.211 30.211 30.170 0.041 RESID 165 (E): H 8.458 8.458 7.904 0.554 RESID 166 (E): N 121.285 121.285 123.001 -1.716 RESID 166 (E): HA 4.244 4.244 4.211 0.033 RESID 166 (E): C 176.781 176.781 176.787 -0.006 RESID 166 (E): CA 57.164 57.164 57.628 -0.464 RESID 166 (E): CB 30.407 30.407 29.873 0.534 RESID 166 (E): H 8.410 8.410 8.659 -0.249 RESID 167 (E): N 122.026 122.026 119.321 2.705 RESID 167 (E): HA 4.217 4.217 4.218 -0.001 RESID 167 (E): C 176.497 176.497 175.881 0.616 RESID 167 (E): CA 57.187 57.187 56.161 1.026 RESID 167 (E): CB 30.503 30.503 30.851 -0.348 RESID 167 (E): H 8.351 8.351 7.963 0.388 RESID 168 (D): N 121.951 121.951 118.426 3.525 RESID 168 (D): HA 4.616 4.616 4.398 0.218 RESID 168 (D): C 176.884 176.884 175.752 1.132 RESID 168 (D): CA 54.304 54.304 54.549 -0.245 RESID 168 (D): CB 41.363 41.363 39.927 1.436 RESID 168 (D): H 8.374 8.374 8.280 0.094 RESID 169 (K): N 123.159 123.159 120.751 2.408 RESID 169 (K): HA 4.139 4.139 3.948 0.191 RESID 169 (K): C 178.304 178.304 178.048 0.256 RESID 169 (K): CA 58.378 58.378 58.711 -0.333 RESID 169 (K): CB 32.556 32.556 32.638 -0.082 RESID 169 (K): H 8.409 8.409 8.760 -0.351 RESID 170 (E): N 120.488 120.488 120.759 -0.271 RESID 170 (E): HA 4.139 4.139 4.049 0.090 RESID 170 (E): C 178.106 178.106 178.122 -0.016 RESID 170 (E): CA 58.308 58.308 59.087 -0.780 RESID 170 (E): CB 29.525 29.525 29.149 0.376 RESID 170 (E): H 8.351 8.351 8.014 0.337 RESID 171 (A): N 123.572 123.572 121.690 1.882 RESID 171 (A): HA 4.148 4.148 4.147 0.001 RESID 171 (A): C 180.020 180.020 179.564 0.456 RESID 171 (A): CA 54.356 54.356 54.891 -0.535 RESID 171 (A): CB 18.497 18.497 18.154 0.343 RESID 171 (A): H 8.124 8.124 8.670 -0.546 RESID 172 (A): N 121.868 121.868 121.295 0.573 RESID 172 (A): HA 4.113 4.113 3.927 0.186 RESID 172 (A): C 179.771 179.771 179.349 0.422 RESID 172 (A): CA 54.755 54.755 55.087 -0.332 RESID 172 (A): CB 18.408 18.408 18.237 0.171 RESID 172 (A): H 8.261 8.261 8.257 0.004 RESID 173 (Q): N 118.333 118.333 119.118 -0.785 RESID 173 (Q): HA 4.139 4.139 4.073 0.066 RESID 173 (Q): C 178.195 178.195 178.211 -0.016 RESID 173 (Q): CA 58.251 58.251 59.077 -0.826 RESID 173 (Q): CB 28.396 28.396 28.822 -0.426 RESID 173 (Q): H 8.105 8.105 7.812 0.293 RESID 174 (L): N 121.000 121.000 117.468 3.532 RESID 174 (L): HA 4.192 4.192 4.222 -0.030 RESID 174 (L): C 178.972 178.972 178.854 0.118 RESID 174 (L): CA 57.313 57.313 58.126 -0.813 RESID 174 (L): CB 41.732 41.732 41.183 0.549 RESID 174 (L): H 7.902 7.902 7.823 0.079 RESID 175 (R): N 120.354 120.354 119.470 0.884 RESID 175 (R): HA 4.046 4.046 3.993 0.053 RESID 175 (R): C 178.177 178.177 178.623 -0.446 RESID 175 (R): CA 59.182 59.182 59.181 0.001 RESID 175 (R): CB 30.196 30.196 29.579 0.617 RESID 175 (R): H 8.017 8.017 8.569 -0.552 RESID 176 (E): N 119.101 119.101 120.163 -1.062 RESID 176 (E): HA 4.052 4.052 4.120 -0.068 RESID 176 (E): C 178.802 178.802 178.796 0.006 RESID 176 (E): CA 59.222 59.222 59.396 -0.174 RESID 176 (E): CB 29.694 29.694 29.141 0.553 RESID 176 (E): H 8.152 8.152 8.187 -0.035 RESID 177 (E): N 120.381 120.381 119.295 1.086 RESID 177 (E): HA 4.113 4.113 4.017 0.096 RESID 177 (E): C 178.559 178.559 178.944 -0.385 RESID 177 (E): CA 59.010 59.010 59.484 -0.474 RESID 177 (E): CB 29.498 29.498 29.339 0.159 RESID 177 (E): H 8.151 8.151 8.634 -0.483 RESID 178 (R): N 120.072 120.072 119.106 0.966 RESID 178 (R): HA 4.098 4.098 4.310 -0.212 RESID 178 (R): C 178.709 178.709 178.719 -0.010 RESID 178 (R): CA 58.744 58.744 58.575 0.168 RESID 178 (R): CB 30.053 30.053 29.848 0.205 RESID 178 (R): H 8.146 8.146 8.162 -0.016 RESID 179 (L): N 120.072 120.072 122.145 -2.073 RESID 179 (L): HA 4.179 4.179 4.144 0.035 RESID 179 (L): C 179.370 179.370 178.410 0.960 RESID 179 (L): CA 57.361 57.361 57.719 -0.358 RESID 179 (L): CB 41.831 41.831 41.898 -0.067 RESID 179 (L): H 8.077 8.077 7.909 0.168 RESID 180 (R): N 120.674 120.674 119.669 1.005 RESID 180 (R): HA 4.155 4.155 3.893 0.262 RESID 180 (R): C 178.207 178.207 178.545 -0.338 RESID 180 (R): CA 58.602 58.602 59.410 -0.808 RESID 180 (R): CB 30.157 30.157 29.827 0.330 RESID 180 (R): H 8.008 8.008 8.483 -0.475 RESID 181 (Q): N 118.966 118.966 116.433 2.533 RESID 181 (Q): HA 4.139 4.139 4.104 0.035 RESID 181 (Q): C 177.701 177.701 178.469 -0.768 RESID 181 (Q): CA 57.785 57.785 58.692 -0.907 RESID 181 (Q): CB 28.721 28.721 28.298 0.423 RESID 181 (Q): H 8.136 8.136 8.407 -0.271 RESID 182 (Y): N 120.072 120.072 122.004 -1.932 RESID 182 (Y): HA 4.417 4.417 4.202 0.215 RESID 182 (Y): C 176.843 176.843 177.084 -0.241 RESID 182 (Y): CA 59.480 59.480 60.311 -0.831 RESID 182 (Y): CB 38.383 38.383 38.452 -0.069 RESID 182 (Y): H 8.099 8.099 7.927 0.172 RESID 183 (A): N 123.052 123.052 121.706 1.346 RESID 183 (A): HA 4.164 4.164 3.912 0.252 RESID 183 (A): C 179.081 179.081 179.035 0.046 RESID 183 (A): CA 53.922 53.922 55.397 -1.475 RESID 183 (A): CB 18.804 18.804 18.031 0.773 RESID 183 (A): H 8.037 8.037 8.406 -0.369 RESID 184 (E): N 118.966 118.966 118.599 0.367 RESID 184 (E): HA 4.156 4.156 4.469 -0.313 RESID 184 (E): C 177.572 177.572 178.884 -1.312 RESID 184 (E): CA 57.776 57.776 58.772 -0.996 RESID 184 (E): CB 30.150 30.150 29.661 0.489 RESID 184 (E): H 8.136 8.136 7.717 0.419 RESID 185 (K): N 120.744 120.744 118.376 2.368 RESID 185 (K): HA 4.189 4.189 4.024 0.165 RESID 185 (K): C 177.477 177.477 178.857 -1.380 RESID 185 (K): CA 57.414 57.414 58.394 -0.980 RESID 185 (K): CB 32.608 32.608 32.069 0.539 RESID 185 (K): H 8.023 8.023 7.929 0.094 RESID 186 (K): N 120.744 120.744 117.607 3.137 RESID 186 (K): HA 4.194 4.194 4.071 0.123 RESID 186 (K): C 176.657 176.657 176.966 -0.309 RESID 186 (K): CA 56.410 56.410 57.805 -1.395 RESID 186 (K): CB 32.657 32.657 33.545 -0.888 RESID 186 (K): H 8.012 8.012 7.472 0.540 RESID 187 (A): N 123.690 123.690 121.993 1.697 RESID 187 (A): HA 4.281 4.281 4.532 -0.251 RESID 187 (A): C 177.645 177.645 175.264 2.381 RESID 187 (A): CA 52.582 52.582 51.285 1.296 RESID 187 (A): CB 19.211 19.211 21.440 -2.229 RESID 187 (A): H 7.979 7.979 8.254 -0.275 RESID 188 (K): N 120.485 120.485 121.638 -1.153 RESID 188 (K): HA 4.265 4.265 4.560 -0.295 RESID 188 (K): C 176.389 176.389 175.473 0.916 RESID 188 (K): CA 56.275 56.275 55.511 0.764 RESID 188 (K): CB 33.110 33.110 34.812 -1.702 RESID 188 (K): H 8.086 8.086 8.509 -0.423 RESID 189 (K): N 124.374 124.374 125.522 -1.148 RESID 189 (K): HA 4.595 4.595 4.613 -0.018 RESID 189 (K): C 174.474 174.474 175.391 -0.917 RESID 189 (K): CA 54.310 54.310 54.297 0.013 RESID 189 (K): CB 32.584 32.584 31.985 0.599 RESID 189 (K): H 8.282 8.282 8.502 -0.220 RESID 190 (P): HA 4.375 4.375 4.322 0.053 RESID 190 (P): C 176.336 176.336 176.274 0.062 RESID 190 (P): CA 63.022 63.022 63.564 -0.542 RESID 190 (P): CB 32.209 32.209 32.090 0.119 RESID 191 (A): N 125.222 125.222 123.649 1.573 RESID 191 (A): HA 4.343 4.343 4.591 -0.248 RESID 191 (A): C 176.606 176.606 175.783 0.823 RESID 191 (A): CA 52.358 52.358 51.805 0.553 RESID 191 (A): CB 19.169 19.169 19.646 -0.477 RESID 191 (A): H 8.379 8.379 7.671 0.708 N HA C CA CB H RESID 151 (G): 2.133 ----- 0.075 0.115 ----- 0.520 RESID 152 (S): -2.839 0.024 -0.261 0.539 -0.421 -0.237 RESID 153 (E): 0.466 0.108 -1.540 -1.728 -0.038 0.428 RESID 154 (D): 2.187 0.121 -1.181 -1.752 0.438 -0.048 RESID 155 (D): 3.650 0.052 -0.814 -1.125 0.555 0.016 RESID 156 (D): 2.037 0.087 -0.613 0.063 0.038 0.220 RESID 157 (I): -1.239 0.257 0.864 -1.330 1.206 0.511 RESID 158 (D): -3.408 -0.260 -0.205 0.931 -2.114 -0.249 RESID 159 (L): -2.243 -0.073 0.169 -0.478 0.029 -0.569 RESID 160 (F): 1.628 0.144 -1.283 -1.663 -1.198 0.274 RESID 161 (G): 2.526 ----- -0.525 -1.132 ----- -0.834 RESID 162 (S): 0.039 -0.127 0.577 1.490 -1.431 0.731 RESID 163 (D): 0.015 0.444 -0.722 -2.062 -0.036 -0.082 RESID 164 (N): 5.281 0.113 1.640 0.031 -1.211 0.555 RESID 165 (E): 4.880 0.001 1.542 0.647 0.041 0.554 RESID 166 (E): -1.716 0.033 -0.006 -0.464 0.534 -0.249 RESID 167 (E): 2.705 -0.001 0.616 1.026 -0.348 0.388 RESID 168 (D): 3.525 0.218 1.132 -0.245 1.436 0.094 RESID 169 (K): 2.408 0.191 0.256 -0.333 -0.082 -0.351 RESID 170 (E): -0.271 0.090 -0.016 -0.780 0.376 0.337 RESID 171 (A): 1.882 0.001 0.456 -0.535 0.343 -0.546 RESID 172 (A): 0.573 0.186 0.422 -0.332 0.171 0.004 RESID 173 (Q): -0.785 0.066 -0.016 -0.826 -0.426 0.293 RESID 174 (L): 3.532 -0.030 0.118 -0.813 0.549 0.079 RESID 175 (R): 0.884 0.053 -0.446 0.001 0.617 -0.552 RESID 176 (E): -1.062 -0.068 0.006 -0.174 0.553 -0.035 RESID 177 (E): 1.086 0.096 -0.385 -0.474 0.159 -0.483 RESID 178 (R): 0.966 -0.212 -0.010 0.168 0.205 -0.016 RESID 179 (L): -2.073 0.035 0.960 -0.358 -0.067 0.168 RESID 180 (R): 1.005 0.262 -0.338 -0.808 0.330 -0.475 RESID 181 (Q): 2.533 0.035 -0.768 -0.907 0.423 -0.271 RESID 182 (Y): -1.932 0.215 -0.241 -0.831 -0.069 0.172 RESID 183 (A): 1.346 0.252 0.046 -1.475 0.773 -0.369 RESID 184 (E): 0.367 -0.313 -1.312 -0.996 0.489 0.419 RESID 185 (K): 2.368 0.165 -1.380 -0.980 0.539 0.094 RESID 186 (K): 3.137 0.123 -0.309 -1.395 -0.888 0.540 RESID 187 (A): 1.697 -0.251 2.381 1.296 -2.229 -0.275 RESID 188 (K): -1.153 -0.295 0.916 0.764 -1.702 -0.423 RESID 189 (K): -1.148 -0.018 -0.917 0.013 0.599 -0.220 RESID 190 (P): ----- 0.053 0.062 -0.542 0.119 ----- RESID 191 (A): 1.573 -0.248 0.823 0.553 -0.477 0.708 DATA CS_STAT_INFO N RMS: 2.260 ppm Count: 40 Average Difference: -0.914 +/- 2.094 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 44 Average Difference: -0.061 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 42 Average Difference: -0.005 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 42 Average Difference: 0.388 +/- 0.866 ppm DATA CS_STAT_INFO CB RMS: 0.810 ppm Count: 40 Average Difference: 0.052 +/- 0.819 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 40 Average Difference: -0.020 +/- 0.401 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.287 0.188 RESID 150 (P): C 177.572 177.572 177.361 0.211 RESID 150 (P): CA 63.520 63.520 63.364 0.156 RESID 150 (P): CB 32.192 32.192 31.796 0.396 RESID 151 (G): N 111.146 111.146 109.773 1.373 RESID 151 (G): C 174.366 174.366 174.486 -0.120 RESID 151 (G): CA 45.238 45.238 44.733 0.505 RESID 151 (G): H 8.773 8.773 9.171 -0.398 RESID 152 (S): N 115.871 115.871 116.094 -0.223 RESID 152 (S): HA 4.518 4.518 4.582 -0.064 RESID 152 (S): C 174.355 174.355 175.756 -1.401 RESID 152 (S): CA 58.311 58.311 57.485 0.826 RESID 152 (S): CB 64.010 64.010 64.101 -0.091 RESID 152 (S): H 8.244 8.244 7.754 0.490 RESID 153 (E): N 122.647 122.647 121.260 1.387 RESID 153 (E): HA 4.309 4.309 4.167 0.142 RESID 153 (E): C 176.497 176.497 176.917 -0.420 RESID 153 (E): CA 57.108 57.108 58.922 -1.814 RESID 153 (E): CB 29.866 29.866 29.527 0.339 RESID 153 (E): H 8.722 8.722 8.778 -0.056 RESID 154 (D): N 120.260 120.260 115.949 4.311 RESID 154 (D): HA 4.595 4.595 4.666 -0.071 RESID 154 (D): C 176.055 176.055 175.417 0.638 RESID 154 (D): CA 54.642 54.642 53.721 0.921 RESID 154 (D): CB 41.253 41.253 41.001 0.252 RESID 154 (D): H 8.261 8.261 8.222 0.039 RESID 155 (D): N 120.395 120.395 119.200 1.195 RESID 155 (D): HA 4.556 4.556 4.347 0.209 RESID 155 (D): C 176.137 176.137 176.617 -0.480 RESID 155 (D): CA 54.657 54.657 56.943 -2.286 RESID 155 (D): CB 41.368 41.368 41.628 -0.260 RESID 155 (D): H 8.160 8.160 7.621 0.539 RESID 156 (D): N 120.612 120.612 117.989 2.623 RESID 156 (D): HA 4.606 4.606 4.522 0.084 RESID 156 (D): C 176.250 176.250 177.018 -0.768 RESID 156 (D): CA 54.579 54.579 55.983 -1.404 RESID 156 (D): CB 41.160 41.160 41.207 -0.047 RESID 156 (D): H 8.282 8.282 8.486 -0.204 RESID 157 (I): N 120.493 120.493 122.195 -1.702 RESID 157 (I): HA 4.100 4.100 4.199 -0.099 RESID 157 (I): C 175.970 175.970 174.561 1.409 RESID 157 (I): CA 61.583 61.583 60.722 0.861 RESID 157 (I): CB 39.023 39.023 36.648 2.375 RESID 157 (I): H 7.922 7.922 8.042 -0.120 RESID 158 (D): N 123.940 123.940 124.316 -0.376 RESID 158 (D): HA 4.580 4.580 4.827 -0.247 RESID 158 (D): C 176.389 176.389 175.313 1.076 RESID 158 (D): CA 54.353 54.353 52.932 1.421 RESID 158 (D): CB 41.060 41.060 42.803 -1.744 RESID 158 (D): H 8.370 8.370 7.903 0.467 RESID 159 (L): N 123.021 123.021 122.693 0.328 RESID 159 (L): HA 4.186 4.186 4.579 -0.393 RESID 159 (L): C 177.473 177.473 176.871 0.602 RESID 159 (L): CA 55.464 55.464 55.062 0.402 RESID 159 (L): CB 42.252 42.252 42.992 -0.740 RESID 159 (L): H 8.096 8.096 8.637 -0.541 RESID 160 (F): N 119.552 119.552 120.034 -0.482 RESID 160 (F): HA 4.608 4.608 4.314 0.294 RESID 160 (F): C 176.533 176.533 176.201 0.332 RESID 160 (F): CA 58.000 58.000 59.717 -1.717 RESID 160 (F): CB 39.456 39.456 39.619 -0.163 RESID 160 (F): H 8.203 8.203 8.330 -0.127 RESID 161 (G): N 110.203 110.203 103.434 6.769 RESID 161 (G): C 174.239 174.239 173.812 0.427 RESID 161 (G): CA 45.527 45.527 45.511 0.016 RESID 161 (G): H 8.252 8.252 7.880 0.372 RESID 162 (S): N 115.612 115.612 116.465 -0.853 RESID 162 (S): HA 4.484 4.484 3.974 0.510 RESID 162 (S): C 174.400 174.400 176.213 -1.813 RESID 162 (S): CA 58.337 58.337 61.215 -2.878 RESID 162 (S): CB 64.000 64.000 62.385 1.615 RESID 162 (S): H 8.264 8.264 9.202 -0.938 RESID 163 (D): N 122.150 122.150 120.136 2.014 RESID 163 (D): HA 4.613 4.613 4.601 0.012 RESID 163 (D): C 175.973 175.973 175.943 0.030 RESID 163 (D): CA 54.519 54.519 55.772 -1.252 RESID 163 (D): CB 41.059 41.059 40.608 0.451 RESID 163 (D): H 8.506 8.506 8.314 0.192 RESID 164 (N): N 118.768 118.768 117.245 1.523 RESID 164 (N): HA 4.708 4.708 4.743 -0.035 RESID 164 (N): C 175.298 175.298 174.724 0.574 RESID 164 (N): CA 53.462 53.462 53.149 0.313 RESID 164 (N): CB 39.187 39.187 39.910 -0.723 RESID 164 (N): H 8.341 8.341 7.541 0.800 RESID 165 (E): N 121.525 121.525 120.451 1.074 RESID 165 (E): HA 4.244 4.244 4.444 -0.200 RESID 165 (E): C 176.804 176.804 176.072 0.732 RESID 165 (E): CA 57.136 57.136 56.158 0.978 RESID 165 (E): CB 30.211 30.211 30.567 -0.356 RESID 165 (E): H 8.458 8.458 7.397 1.061 RESID 166 (E): N 121.285 121.285 126.321 -5.036 RESID 166 (E): HA 4.244 4.244 4.155 0.089 RESID 166 (E): C 176.781 176.781 177.607 -0.826 RESID 166 (E): CA 57.164 57.164 58.471 -1.307 RESID 166 (E): CB 30.407 30.407 29.689 0.718 RESID 166 (E): H 8.410 8.410 8.756 -0.346 RESID 167 (E): N 122.026 122.026 120.388 1.638 RESID 167 (E): HA 4.217 4.217 4.181 0.036 RESID 167 (E): C 176.497 176.497 176.623 -0.126 RESID 167 (E): CA 57.187 57.187 57.708 -0.521 RESID 167 (E): CB 30.503 30.503 29.672 0.831 RESID 167 (E): H 8.351 8.351 8.140 0.211 RESID 168 (D): N 121.951 121.951 118.537 3.414 RESID 168 (D): HA 4.616 4.616 4.634 -0.018 RESID 168 (D): C 176.884 176.884 176.430 0.454 RESID 168 (D): CA 54.304 54.304 54.102 0.202 RESID 168 (D): CB 41.363 41.363 40.505 0.858 RESID 168 (D): H 8.374 8.374 8.425 -0.051 RESID 169 (K): N 123.159 123.159 126.647 -3.488 RESID 169 (K): HA 4.139 4.139 4.003 0.136 RESID 169 (K): C 178.304 178.304 177.936 0.368 RESID 169 (K): CA 58.378 58.378 59.071 -0.693 RESID 169 (K): CB 32.556 32.556 32.968 -0.412 RESID 169 (K): H 8.409 8.409 7.954 0.455 RESID 170 (E): N 120.488 120.488 119.572 0.916 RESID 170 (E): HA 4.139 4.139 4.099 0.040 RESID 170 (E): C 178.106 178.106 178.642 -0.536 RESID 170 (E): CA 58.308 58.308 58.952 -0.644 RESID 170 (E): CB 29.525 29.525 28.841 0.684 RESID 170 (E): H 8.351 8.351 8.327 0.024 RESID 171 (A): N 123.572 123.572 122.142 1.430 RESID 171 (A): HA 4.148 4.148 4.062 0.086 RESID 171 (A): C 180.020 180.020 179.464 0.556 RESID 171 (A): CA 54.356 54.356 54.993 -0.638 RESID 171 (A): CB 18.497 18.497 18.003 0.494 RESID 171 (A): H 8.124 8.124 9.122 -0.998 RESID 172 (A): N 121.868 121.868 121.030 0.838 RESID 172 (A): HA 4.113 4.113 3.922 0.191 RESID 172 (A): C 179.771 179.771 179.914 -0.143 RESID 172 (A): CA 54.755 54.755 54.818 -0.062 RESID 172 (A): CB 18.408 18.408 18.168 0.241 RESID 172 (A): H 8.261 8.261 7.552 0.709 RESID 173 (Q): N 118.333 118.333 118.353 -0.020 RESID 173 (Q): HA 4.139 4.139 4.059 0.080 RESID 173 (Q): C 178.195 178.195 178.703 -0.508 RESID 173 (Q): CA 58.251 58.251 58.624 -0.373 RESID 173 (Q): CB 28.396 28.396 28.538 -0.141 RESID 173 (Q): H 8.105 8.105 8.222 -0.117 RESID 174 (L): N 121.000 121.000 117.247 3.753 RESID 174 (L): HA 4.192 4.192 4.575 -0.383 RESID 174 (L): C 178.972 178.972 179.405 -0.433 RESID 174 (L): CA 57.313 57.313 57.530 -0.217 RESID 174 (L): CB 41.732 41.732 40.903 0.829 RESID 174 (L): H 7.902 7.902 8.377 -0.475 RESID 175 (R): N 120.354 120.354 119.493 0.861 RESID 175 (R): HA 4.046 4.046 3.979 0.067 RESID 175 (R): C 178.177 178.177 178.795 -0.618 RESID 175 (R): CA 59.182 59.182 58.602 0.580 RESID 175 (R): CB 30.196 30.196 29.137 1.059 RESID 175 (R): H 8.017 8.017 8.597 -0.580 RESID 176 (E): N 119.101 119.101 119.883 -0.782 RESID 176 (E): HA 4.052 4.052 4.083 -0.031 RESID 176 (E): C 178.802 178.802 178.894 -0.092 RESID 176 (E): CA 59.222 59.222 59.177 0.045 RESID 176 (E): CB 29.694 29.694 29.179 0.515 RESID 176 (E): H 8.152 8.152 7.962 0.190 RESID 177 (E): N 120.381 120.381 118.977 1.404 RESID 177 (E): HA 4.113 4.113 3.985 0.128 RESID 177 (E): C 178.559 178.559 179.249 -0.690 RESID 177 (E): CA 59.010 59.010 59.500 -0.490 RESID 177 (E): CB 29.498 29.498 29.564 -0.066 RESID 177 (E): H 8.151 8.151 8.006 0.145 RESID 178 (R): N 120.072 120.072 118.696 1.376 RESID 178 (R): HA 4.098 4.098 4.144 -0.046 RESID 178 (R): C 178.709 178.709 178.855 -0.146 RESID 178 (R): CA 58.744 58.744 58.686 0.058 RESID 178 (R): CB 30.053 30.053 29.899 0.154 RESID 178 (R): H 8.146 8.146 8.283 -0.137 RESID 179 (L): N 120.072 120.072 121.655 -1.583 RESID 179 (L): HA 4.179 4.179 4.107 0.072 RESID 179 (L): C 179.370 179.370 178.456 0.914 RESID 179 (L): CA 57.361 57.361 57.883 -0.522 RESID 179 (L): CB 41.831 41.831 41.953 -0.122 RESID 179 (L): H 8.077 8.077 8.070 0.007 RESID 180 (R): N 120.674 120.674 119.121 1.553 RESID 180 (R): HA 4.155 4.155 3.917 0.238 RESID 180 (R): C 178.207 178.207 178.822 -0.615 RESID 180 (R): CA 58.602 58.602 60.050 -1.448 RESID 180 (R): CB 30.157 30.157 30.177 -0.020 RESID 180 (R): H 8.008 8.008 7.877 0.131 RESID 181 (Q): N 118.966 118.966 118.333 0.633 RESID 181 (Q): HA 4.139 4.139 4.062 0.077 RESID 181 (Q): C 177.701 177.701 178.176 -0.475 RESID 181 (Q): CA 57.785 57.785 58.472 -0.687 RESID 181 (Q): CB 28.721 28.721 27.692 1.029 RESID 181 (Q): H 8.136 8.136 8.207 -0.071 RESID 182 (Y): N 120.072 120.072 122.725 -2.653 RESID 182 (Y): HA 4.417 4.417 4.091 0.326 RESID 182 (Y): C 176.843 176.843 176.886 -0.043 RESID 182 (Y): CA 59.480 59.480 61.491 -2.011 RESID 182 (Y): CB 38.383 38.383 38.438 -0.055 RESID 182 (Y): H 8.099 8.099 7.791 0.308 RESID 183 (A): N 123.052 123.052 118.910 4.142 RESID 183 (A): HA 4.164 4.164 4.316 -0.152 RESID 183 (A): C 179.081 179.081 178.416 0.665 RESID 183 (A): CA 53.922 53.922 53.513 0.409 RESID 183 (A): CB 18.804 18.804 18.451 0.353 RESID 183 (A): H 8.037 8.037 7.890 0.147 RESID 184 (E): N 118.966 118.966 118.272 0.694 RESID 184 (E): HA 4.156 4.156 4.171 -0.015 RESID 184 (E): C 177.572 177.572 178.179 -0.607 RESID 184 (E): CA 57.776 57.776 58.473 -0.697 RESID 184 (E): CB 30.150 30.150 29.904 0.246 RESID 184 (E): H 8.136 8.136 7.805 0.331 RESID 185 (K): N 120.744 120.744 116.430 4.314 RESID 185 (K): HA 4.189 4.189 4.286 -0.097 RESID 185 (K): C 177.477 177.477 176.802 0.675 RESID 185 (K): CA 57.414 57.414 57.152 0.262 RESID 185 (K): CB 32.608 32.608 34.031 -1.423 RESID 185 (K): H 8.023 8.023 7.941 0.082 RESID 186 (K): N 120.744 120.744 119.685 1.059 RESID 186 (K): HA 4.194 4.194 4.706 -0.512 RESID 186 (K): C 176.657 176.657 174.589 2.068 RESID 186 (K): CA 56.410 56.410 54.916 1.494 RESID 186 (K): CB 32.657 32.657 32.557 0.100 RESID 186 (K): H 8.012 8.012 7.926 0.086 RESID 187 (A): N 123.690 123.690 127.423 -3.733 RESID 187 (A): HA 4.281 4.281 4.602 -0.321 RESID 187 (A): C 177.645 177.645 177.082 0.563 RESID 187 (A): CA 52.582 52.582 50.285 2.297 RESID 187 (A): CB 19.211 19.211 18.169 1.042 RESID 187 (A): H 7.979 7.979 8.846 -0.867 RESID 188 (K): N 120.485 120.485 119.746 0.739 RESID 188 (K): HA 4.265 4.265 3.772 0.493 RESID 188 (K): C 176.389 176.389 176.792 -0.403 RESID 188 (K): CA 56.275 56.275 59.252 -2.977 RESID 188 (K): CB 33.110 33.110 31.167 1.943 RESID 188 (K): H 8.086 8.086 8.252 -0.166 RESID 189 (K): N 124.374 124.374 117.763 6.611 RESID 189 (K): HA 4.595 4.595 4.456 0.139 RESID 189 (K): C 174.474 174.474 175.211 -0.737 RESID 189 (K): CA 54.310 54.310 56.589 -2.279 RESID 189 (K): CB 32.584 32.584 32.430 0.154 RESID 189 (K): H 8.282 8.282 8.153 0.129 RESID 190 (P): HA 4.375 4.375 4.310 0.065 RESID 190 (P): C 176.336 176.336 176.281 0.055 RESID 190 (P): CA 63.022 63.022 63.776 -0.754 RESID 190 (P): CB 32.209 32.209 32.081 0.128 RESID 191 (A): N 125.222 125.222 122.060 3.162 RESID 191 (A): HA 4.343 4.343 4.648 -0.305 RESID 191 (A): C 176.606 176.606 175.661 0.945 RESID 191 (A): CA 52.358 52.358 51.508 0.850 RESID 191 (A): CB 19.169 19.169 19.759 -0.590 RESID 191 (A): H 8.379 8.379 7.770 0.609 N HA C CA CB H RESID 151 (G): 1.373 ----- -0.120 0.505 ----- -0.398 RESID 152 (S): -0.223 -0.064 -1.401 0.826 -0.091 0.490 RESID 153 (E): 1.387 0.142 -0.420 -1.814 0.339 -0.056 RESID 154 (D): 4.311 -0.071 0.638 0.921 0.252 0.039 RESID 155 (D): 1.195 0.209 -0.480 -2.286 -0.260 0.539 RESID 156 (D): 2.623 0.084 -0.768 -1.404 -0.047 -0.204 RESID 157 (I): -1.702 -0.099 1.409 0.861 2.375 -0.120 RESID 158 (D): -0.376 -0.247 1.076 1.421 -1.744 0.467 RESID 159 (L): 0.328 -0.393 0.602 0.402 -0.740 -0.541 RESID 160 (F): -0.482 0.294 0.332 -1.717 -0.163 -0.127 RESID 161 (G): 6.769 ----- 0.427 0.016 ----- 0.372 RESID 162 (S): -0.853 0.510 -1.813 -2.878 1.615 -0.938 RESID 163 (D): 2.014 0.012 0.030 -1.252 0.451 0.192 RESID 164 (N): 1.523 -0.035 0.574 0.313 -0.723 0.800 RESID 165 (E): 1.074 -0.200 0.732 0.978 -0.356 1.061 RESID 166 (E): -5.036 0.089 -0.826 -1.307 0.718 -0.346 RESID 167 (E): 1.638 0.036 -0.126 -0.521 0.831 0.211 RESID 168 (D): 3.414 -0.018 0.454 0.202 0.858 -0.051 RESID 169 (K): -3.488 0.136 0.368 -0.693 -0.412 0.455 RESID 170 (E): 0.916 0.040 -0.536 -0.644 0.684 0.024 RESID 171 (A): 1.430 0.086 0.556 -0.638 0.494 -0.998 RESID 172 (A): 0.838 0.191 -0.143 -0.062 0.241 0.709 RESID 173 (Q): -0.020 0.080 -0.508 -0.373 -0.141 -0.117 RESID 174 (L): 3.753 -0.383 -0.433 -0.217 0.829 -0.475 RESID 175 (R): 0.861 0.067 -0.618 0.580 1.059 -0.580 RESID 176 (E): -0.782 -0.031 -0.092 0.045 0.515 0.190 RESID 177 (E): 1.404 0.128 -0.690 -0.490 -0.066 0.145 RESID 178 (R): 1.376 -0.046 -0.146 0.058 0.154 -0.137 RESID 179 (L): -1.583 0.072 0.914 -0.522 -0.122 0.007 RESID 180 (R): 1.553 0.238 -0.615 -1.448 -0.020 0.131 RESID 181 (Q): 0.633 0.077 -0.475 -0.687 1.029 -0.071 RESID 182 (Y): -2.653 0.326 -0.043 -2.011 -0.055 0.308 RESID 183 (A): 4.142 -0.152 0.665 0.409 0.353 0.147 RESID 184 (E): 0.694 -0.015 -0.607 -0.697 0.246 0.331 RESID 185 (K): 4.314 -0.097 0.675 0.262 -1.423 0.082 RESID 186 (K): 1.059 -0.512 2.068 1.494 0.100 0.086 RESID 187 (A): -3.733 -0.321 0.563 2.297 1.042 -0.867 RESID 188 (K): 0.739 0.493 -0.403 -2.977 1.943 -0.166 RESID 189 (K): 6.611 0.139 -0.737 -2.279 0.154 0.129 RESID 190 (P): ----- 0.065 0.055 -0.754 0.128 ----- RESID 191 (A): 3.162 -0.305 0.945 0.850 -0.590 0.609 DATA CS_STAT_INFO N RMS: 2.650 ppm Count: 40 Average Difference: -1.005 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 44 Average Difference: -0.032 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.744 ppm Count: 42 Average Difference: -0.031 +/- 0.753 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 42 Average Difference: 0.359 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 40 Average Difference: -0.246 +/- 0.789 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 40 Average Difference: -0.033 +/- 0.453 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.552 -0.077 RESID 150 (P): C 177.572 177.572 177.402 0.170 RESID 150 (P): CA 63.520 63.520 62.923 0.597 RESID 150 (P): CB 32.192 32.192 32.406 -0.214 RESID 151 (G): N 111.146 111.146 108.769 2.377 RESID 151 (G): C 174.366 174.366 173.967 0.399 RESID 151 (G): CA 45.238 45.238 44.832 0.406 RESID 151 (G): H 8.773 8.773 8.500 0.273 RESID 152 (S): N 115.871 115.871 117.093 -1.222 RESID 152 (S): HA 4.518 4.518 4.858 -0.340 RESID 152 (S): C 174.355 174.355 174.540 -0.185 RESID 152 (S): CA 58.311 58.311 57.182 1.129 RESID 152 (S): CB 64.010 64.010 65.538 -1.528 RESID 152 (S): H 8.244 8.244 8.705 -0.461 RESID 153 (E): N 122.647 122.647 126.491 -3.844 RESID 153 (E): HA 4.309 4.309 3.989 0.320 RESID 153 (E): C 176.497 176.497 177.478 -0.981 RESID 153 (E): CA 57.108 57.108 59.702 -2.594 RESID 153 (E): CB 29.866 29.866 29.262 0.604 RESID 153 (E): H 8.722 8.722 9.187 -0.465 RESID 154 (D): N 120.260 120.260 117.995 2.265 RESID 154 (D): HA 4.595 4.595 4.695 -0.100 RESID 154 (D): C 176.055 176.055 177.383 -1.328 RESID 154 (D): CA 54.642 54.642 56.781 -2.139 RESID 154 (D): CB 41.253 41.253 40.699 0.554 RESID 154 (D): H 8.261 8.261 8.613 -0.352 RESID 155 (D): N 120.395 120.395 119.768 0.627 RESID 155 (D): HA 4.556 4.556 4.592 -0.036 RESID 155 (D): C 176.137 176.137 176.995 -0.858 RESID 155 (D): CA 54.657 54.657 56.248 -1.591 RESID 155 (D): CB 41.368 41.368 41.613 -0.245 RESID 155 (D): H 8.160 8.160 7.622 0.538 RESID 156 (D): N 120.612 120.612 118.337 2.275 RESID 156 (D): HA 4.606 4.606 4.489 0.117 RESID 156 (D): C 176.250 176.250 176.713 -0.463 RESID 156 (D): CA 54.579 54.579 57.212 -2.633 RESID 156 (D): CB 41.160 41.160 41.585 -0.425 RESID 156 (D): H 8.282 8.282 8.384 -0.102 RESID 157 (I): N 120.493 120.493 120.056 0.437 RESID 157 (I): HA 4.100 4.100 4.214 -0.114 RESID 157 (I): C 175.970 175.970 175.204 0.766 RESID 157 (I): CA 61.583 61.583 59.056 2.527 RESID 157 (I): CB 39.023 39.023 37.240 1.783 RESID 157 (I): H 7.922 7.922 7.476 0.446 RESID 158 (D): N 123.940 123.940 129.537 -5.597 RESID 158 (D): HA 4.580 4.580 4.681 -0.101 RESID 158 (D): C 176.389 176.389 176.264 0.125 RESID 158 (D): CA 54.353 54.353 54.740 -0.387 RESID 158 (D): CB 41.060 41.060 39.084 1.976 RESID 158 (D): H 8.370 8.370 8.817 -0.447 RESID 159 (L): N 123.021 123.021 122.586 0.435 RESID 159 (L): HA 4.186 4.186 4.208 -0.022 RESID 159 (L): C 177.473 177.473 176.598 0.875 RESID 159 (L): CA 55.464 55.464 56.632 -1.168 RESID 159 (L): CB 42.252 42.252 43.067 -0.815 RESID 159 (L): H 8.096 8.096 8.234 -0.138 RESID 160 (F): N 119.552 119.552 115.649 3.903 RESID 160 (F): HA 4.608 4.608 4.468 0.140 RESID 160 (F): C 176.533 176.533 173.903 2.630 RESID 160 (F): CA 58.000 58.000 58.009 -0.009 RESID 160 (F): CB 39.456 39.456 40.464 -1.008 RESID 160 (F): H 8.203 8.203 7.955 0.248 RESID 161 (G): N 110.203 110.203 112.489 -2.286 RESID 161 (G): C 174.239 174.239 172.897 1.342 RESID 161 (G): CA 45.527 45.527 44.557 0.970 RESID 161 (G): H 8.252 8.252 7.412 0.840 RESID 162 (S): N 115.612 115.612 115.267 0.345 RESID 162 (S): HA 4.484 4.484 4.376 0.108 RESID 162 (S): C 174.400 174.400 175.342 -0.942 RESID 162 (S): CA 58.337 58.337 57.721 0.616 RESID 162 (S): CB 64.000 64.000 63.789 0.211 RESID 162 (S): H 8.264 8.264 8.460 -0.196 RESID 163 (D): N 122.150 122.150 122.036 0.114 RESID 163 (D): HA 4.613 4.613 4.431 0.182 RESID 163 (D): C 175.973 175.973 175.886 0.087 RESID 163 (D): CA 54.519 54.519 55.424 -0.905 RESID 163 (D): CB 41.059 41.059 40.757 0.302 RESID 163 (D): H 8.506 8.506 8.812 -0.306 RESID 164 (N): N 118.768 118.768 117.202 1.566 RESID 164 (N): HA 4.708 4.708 4.659 0.049 RESID 164 (N): C 175.298 175.298 174.408 0.890 RESID 164 (N): CA 53.462 53.462 53.803 -0.341 RESID 164 (N): CB 39.187 39.187 40.088 -0.901 RESID 164 (N): H 8.341 8.341 7.567 0.774 RESID 165 (E): N 121.525 121.525 118.758 2.767 RESID 165 (E): HA 4.244 4.244 4.631 -0.387 RESID 165 (E): C 176.804 176.804 176.174 0.630 RESID 165 (E): CA 57.136 57.136 54.437 2.699 RESID 165 (E): CB 30.211 30.211 32.030 -1.819 RESID 165 (E): H 8.458 8.458 8.463 -0.005 RESID 166 (E): N 121.285 121.285 124.963 -3.678 RESID 166 (E): HA 4.244 4.244 4.128 0.116 RESID 166 (E): C 176.781 176.781 176.800 -0.019 RESID 166 (E): CA 57.164 57.164 58.190 -1.026 RESID 166 (E): CB 30.407 30.407 29.638 0.769 RESID 166 (E): H 8.410 8.410 8.766 -0.356 RESID 167 (E): N 122.026 122.026 118.849 3.177 RESID 167 (E): HA 4.217 4.217 4.214 0.003 RESID 167 (E): C 176.497 176.497 176.347 0.150 RESID 167 (E): CA 57.187 57.187 56.615 0.572 RESID 167 (E): CB 30.503 30.503 29.658 0.845 RESID 167 (E): H 8.351 8.351 8.152 0.199 RESID 168 (D): N 121.951 121.951 121.912 0.039 RESID 168 (D): HA 4.616 4.616 4.474 0.142 RESID 168 (D): C 176.884 176.884 176.400 0.484 RESID 168 (D): CA 54.304 54.304 55.204 -0.900 RESID 168 (D): CB 41.363 41.363 40.390 0.973 RESID 168 (D): H 8.374 8.374 7.682 0.692 RESID 169 (K): N 123.159 123.159 126.366 -3.207 RESID 169 (K): HA 4.139 4.139 3.991 0.148 RESID 169 (K): C 178.304 178.304 177.925 0.379 RESID 169 (K): CA 58.378 58.378 59.547 -1.169 RESID 169 (K): CB 32.556 32.556 32.927 -0.371 RESID 169 (K): H 8.409 8.409 8.101 0.308 RESID 170 (E): N 120.488 120.488 119.527 0.961 RESID 170 (E): HA 4.139 4.139 4.059 0.080 RESID 170 (E): C 178.106 178.106 178.085 0.021 RESID 170 (E): CA 58.308 58.308 59.170 -0.862 RESID 170 (E): CB 29.525 29.525 28.313 1.212 RESID 170 (E): H 8.351 8.351 8.653 -0.302 RESID 171 (A): N 123.572 123.572 122.937 0.635 RESID 171 (A): HA 4.148 4.148 4.141 0.007 RESID 171 (A): C 180.020 180.020 179.379 0.641 RESID 171 (A): CA 54.356 54.356 54.374 -0.018 RESID 171 (A): CB 18.497 18.497 17.906 0.591 RESID 171 (A): H 8.124 8.124 8.042 0.082 RESID 172 (A): N 121.868 121.868 120.778 1.090 RESID 172 (A): HA 4.113 4.113 3.843 0.270 RESID 172 (A): C 179.771 179.771 179.397 0.374 RESID 172 (A): CA 54.755 54.755 54.498 0.257 RESID 172 (A): CB 18.408 18.408 18.260 0.148 RESID 172 (A): H 8.261 8.261 7.551 0.710 RESID 173 (Q): N 118.333 118.333 119.478 -1.145 RESID 173 (Q): HA 4.139 4.139 4.221 -0.082 RESID 173 (Q): C 178.195 178.195 178.313 -0.118 RESID 173 (Q): CA 58.251 58.251 58.346 -0.095 RESID 173 (Q): CB 28.396 28.396 28.619 -0.223 RESID 173 (Q): H 8.105 8.105 8.008 0.097 RESID 174 (L): N 121.000 121.000 118.195 2.805 RESID 174 (L): HA 4.192 4.192 4.203 -0.011 RESID 174 (L): C 178.972 178.972 178.936 0.036 RESID 174 (L): CA 57.313 57.313 58.209 -0.896 RESID 174 (L): CB 41.732 41.732 41.013 0.719 RESID 174 (L): H 7.902 7.902 8.471 -0.569 RESID 175 (R): N 120.354 120.354 119.292 1.062 RESID 175 (R): HA 4.046 4.046 4.000 0.046 RESID 175 (R): C 178.177 178.177 178.817 -0.640 RESID 175 (R): CA 59.182 59.182 58.477 0.705 RESID 175 (R): CB 30.196 30.196 29.004 1.192 RESID 175 (R): H 8.017 8.017 7.956 0.061 RESID 176 (E): N 119.101 119.101 120.395 -1.294 RESID 176 (E): HA 4.052 4.052 4.154 -0.102 RESID 176 (E): C 178.802 178.802 178.914 -0.112 RESID 176 (E): CA 59.222 59.222 59.577 -0.355 RESID 176 (E): CB 29.694 29.694 29.657 0.037 RESID 176 (E): H 8.152 8.152 7.822 0.330 RESID 177 (E): N 120.381 120.381 118.874 1.507 RESID 177 (E): HA 4.113 4.113 4.064 0.049 RESID 177 (E): C 178.559 178.559 179.259 -0.700 RESID 177 (E): CA 59.010 59.010 59.238 -0.228 RESID 177 (E): CB 29.498 29.498 29.269 0.229 RESID 177 (E): H 8.151 8.151 8.467 -0.316 RESID 178 (R): N 120.072 120.072 119.083 0.989 RESID 178 (R): HA 4.098 4.098 4.149 -0.051 RESID 178 (R): C 178.709 178.709 178.805 -0.096 RESID 178 (R): CA 58.744 58.744 59.165 -0.421 RESID 178 (R): CB 30.053 30.053 29.670 0.383 RESID 178 (R): H 8.146 8.146 8.349 -0.203 RESID 179 (L): N 120.072 120.072 119.915 0.157 RESID 179 (L): HA 4.179 4.179 4.100 0.079 RESID 179 (L): C 179.370 179.370 179.252 0.118 RESID 179 (L): CA 57.361 57.361 57.637 -0.276 RESID 179 (L): CB 41.831 41.831 41.556 0.275 RESID 179 (L): H 8.077 8.077 7.536 0.541 RESID 180 (R): N 120.674 120.674 119.340 1.334 RESID 180 (R): HA 4.155 4.155 3.978 0.177 RESID 180 (R): C 178.207 178.207 178.932 -0.725 RESID 180 (R): CA 58.602 58.602 59.774 -1.172 RESID 180 (R): CB 30.157 30.157 30.176 -0.019 RESID 180 (R): H 8.008 8.008 8.131 -0.123 RESID 181 (Q): N 118.966 118.966 118.658 0.308 RESID 181 (Q): HA 4.139 4.139 4.447 -0.308 RESID 181 (Q): C 177.701 177.701 178.226 -0.525 RESID 181 (Q): CA 57.785 57.785 58.097 -0.312 RESID 181 (Q): CB 28.721 28.721 27.961 0.760 RESID 181 (Q): H 8.136 8.136 8.171 -0.035 RESID 182 (Y): N 120.072 120.072 122.443 -2.371 RESID 182 (Y): HA 4.417 4.417 4.123 0.294 RESID 182 (Y): C 176.843 176.843 176.891 -0.048 RESID 182 (Y): CA 59.480 59.480 61.769 -2.289 RESID 182 (Y): CB 38.383 38.383 38.617 -0.234 RESID 182 (Y): H 8.099 8.099 8.470 -0.371 RESID 183 (A): N 123.052 123.052 120.086 2.966 RESID 183 (A): HA 4.164 4.164 4.098 0.066 RESID 183 (A): C 179.081 179.081 179.207 -0.126 RESID 183 (A): CA 53.922 53.922 54.705 -0.783 RESID 183 (A): CB 18.804 18.804 18.016 0.788 RESID 183 (A): H 8.037 8.037 8.051 -0.014 RESID 184 (E): N 118.966 118.966 118.826 0.140 RESID 184 (E): HA 4.156 4.156 4.073 0.083 RESID 184 (E): C 177.572 177.572 179.563 -1.991 RESID 184 (E): CA 57.776 57.776 59.034 -1.258 RESID 184 (E): CB 30.150 30.150 29.633 0.517 RESID 184 (E): H 8.136 8.136 7.681 0.455 RESID 185 (K): N 120.744 120.744 119.771 0.973 RESID 185 (K): HA 4.189 4.189 4.107 0.082 RESID 185 (K): C 177.477 177.477 178.282 -0.805 RESID 185 (K): CA 57.414 57.414 58.209 -0.795 RESID 185 (K): CB 32.608 32.608 32.834 -0.226 RESID 185 (K): H 8.023 8.023 7.959 0.064 RESID 186 (K): N 120.744 120.744 117.406 3.338 RESID 186 (K): HA 4.194 4.194 4.331 -0.137 RESID 186 (K): C 176.657 176.657 175.115 1.542 RESID 186 (K): CA 56.410 56.410 54.543 1.867 RESID 186 (K): CB 32.657 32.657 31.937 0.720 RESID 186 (K): H 8.012 8.012 7.881 0.131 RESID 187 (A): N 123.690 123.690 123.375 0.315 RESID 187 (A): HA 4.281 4.281 4.210 0.071 RESID 187 (A): C 177.645 177.645 176.825 0.820 RESID 187 (A): CA 52.582 52.582 53.401 -0.819 RESID 187 (A): CB 19.211 19.211 18.576 0.635 RESID 187 (A): H 7.979 7.979 7.331 0.648 RESID 188 (K): N 120.485 120.485 121.972 -1.487 RESID 188 (K): HA 4.265 4.265 4.340 -0.075 RESID 188 (K): C 176.389 176.389 175.448 0.941 RESID 188 (K): CA 56.275 56.275 55.300 0.975 RESID 188 (K): CB 33.110 33.110 33.430 -0.320 RESID 188 (K): H 8.086 8.086 7.651 0.436 RESID 189 (K): N 124.374 124.374 119.326 5.048 RESID 189 (K): HA 4.595 4.595 4.226 0.369 RESID 189 (K): C 174.474 174.474 175.918 -1.444 RESID 189 (K): CA 54.310 54.310 58.822 -4.513 RESID 189 (K): CB 32.584 32.584 30.987 1.597 RESID 189 (K): H 8.282 8.282 8.424 -0.142 RESID 190 (P): HA 4.375 4.375 4.590 -0.215 RESID 190 (P): C 176.336 176.336 175.275 1.061 RESID 190 (P): CA 63.022 63.022 62.322 0.700 RESID 190 (P): CB 32.209 32.209 30.259 1.950 RESID 191 (A): N 125.222 125.222 124.229 0.993 RESID 191 (A): HA 4.343 4.343 4.447 -0.104 RESID 191 (A): C 176.606 176.606 177.152 -0.546 RESID 191 (A): CA 52.358 52.358 53.501 -1.143 RESID 191 (A): CB 19.169 19.169 19.789 -0.620 RESID 191 (A): H 8.379 8.379 7.853 0.526 N HA C CA CB H RESID 151 (G): 2.377 ----- 0.399 0.406 ----- 0.273 RESID 152 (S): -1.222 -0.340 -0.185 1.129 -1.528 -0.461 RESID 153 (E): -3.844 0.320 -0.981 -2.594 0.604 -0.465 RESID 154 (D): 2.265 -0.100 -1.328 -2.139 0.554 -0.352 RESID 155 (D): 0.627 -0.036 -0.858 -1.591 -0.245 0.538 RESID 156 (D): 2.275 0.117 -0.463 -2.633 -0.425 -0.102 RESID 157 (I): 0.437 -0.114 0.766 2.527 1.783 0.446 RESID 158 (D): -5.597 -0.101 0.125 -0.387 1.976 -0.447 RESID 159 (L): 0.435 -0.022 0.875 -1.168 -0.815 -0.138 RESID 160 (F): 3.903 0.140 2.630 -0.009 -1.008 0.248 RESID 161 (G): -2.286 ----- 1.342 0.970 ----- 0.840 RESID 162 (S): 0.345 0.108 -0.942 0.616 0.211 -0.196 RESID 163 (D): 0.114 0.182 0.087 -0.905 0.302 -0.306 RESID 164 (N): 1.566 0.049 0.890 -0.341 -0.901 0.774 RESID 165 (E): 2.767 -0.387 0.630 2.699 -1.819 -0.005 RESID 166 (E): -3.678 0.116 -0.019 -1.026 0.769 -0.356 RESID 167 (E): 3.177 0.003 0.150 0.572 0.845 0.199 RESID 168 (D): 0.039 0.142 0.484 -0.900 0.973 0.692 RESID 169 (K): -3.207 0.148 0.379 -1.169 -0.371 0.308 RESID 170 (E): 0.961 0.080 0.021 -0.862 1.212 -0.302 RESID 171 (A): 0.635 0.007 0.641 -0.018 0.591 0.082 RESID 172 (A): 1.090 0.270 0.374 0.257 0.148 0.710 RESID 173 (Q): -1.145 -0.082 -0.118 -0.095 -0.223 0.097 RESID 174 (L): 2.805 -0.011 0.036 -0.896 0.719 -0.569 RESID 175 (R): 1.062 0.046 -0.640 0.705 1.192 0.061 RESID 176 (E): -1.294 -0.102 -0.112 -0.355 0.037 0.330 RESID 177 (E): 1.507 0.049 -0.700 -0.228 0.229 -0.316 RESID 178 (R): 0.989 -0.051 -0.096 -0.421 0.383 -0.203 RESID 179 (L): 0.157 0.079 0.118 -0.276 0.275 0.541 RESID 180 (R): 1.334 0.177 -0.725 -1.172 -0.019 -0.123 RESID 181 (Q): 0.308 -0.308 -0.525 -0.312 0.760 -0.035 RESID 182 (Y): -2.371 0.294 -0.048 -2.289 -0.234 -0.371 RESID 183 (A): 2.966 0.066 -0.126 -0.783 0.788 -0.014 RESID 184 (E): 0.140 0.083 -1.991 -1.258 0.517 0.455 RESID 185 (K): 0.973 0.082 -0.805 -0.795 -0.226 0.064 RESID 186 (K): 3.338 -0.137 1.542 1.867 0.720 0.131 RESID 187 (A): 0.315 0.071 0.820 -0.819 0.635 0.648 RESID 188 (K): -1.487 -0.075 0.941 0.975 -0.320 0.436 RESID 189 (K): 5.048 0.369 -1.444 -4.513 1.597 -0.142 RESID 190 (P): ----- -0.215 1.061 0.700 1.950 ----- RESID 191 (A): 0.993 -0.104 -0.546 -1.143 -0.620 0.526 DATA CS_STAT_INFO N RMS: 2.258 ppm Count: 40 Average Difference: -0.470 +/- 2.236 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 44 Average Difference: -0.043 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 42 Average Difference: -0.044 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 1.405 ppm Count: 42 Average Difference: 0.407 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 40 Average Difference: -0.270 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 40 Average Difference: -0.087 +/- 0.394 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.555 -0.080 RESID 150 (P): C 177.572 177.572 176.423 1.149 RESID 150 (P): CA 63.520 63.520 62.838 0.682 RESID 150 (P): CB 32.192 32.192 31.400 0.792 RESID 151 (G): N 111.146 111.146 113.063 -1.917 RESID 151 (G): C 174.366 174.366 173.848 0.518 RESID 151 (G): CA 45.238 45.238 44.904 0.334 RESID 151 (G): H 8.773 8.773 8.622 0.151 RESID 152 (S): N 115.871 115.871 115.193 0.678 RESID 152 (S): HA 4.518 4.518 4.646 -0.128 RESID 152 (S): C 174.355 174.355 174.044 0.311 RESID 152 (S): CA 58.311 58.311 57.660 0.651 RESID 152 (S): CB 64.010 64.010 65.064 -1.054 RESID 152 (S): H 8.244 8.244 8.428 -0.184 RESID 153 (E): N 122.647 122.647 118.642 4.005 RESID 153 (E): HA 4.309 4.309 4.414 -0.105 RESID 153 (E): C 176.497 176.497 176.374 0.123 RESID 153 (E): CA 57.108 57.108 57.021 0.087 RESID 153 (E): CB 29.866 29.866 30.024 -0.158 RESID 153 (E): H 8.722 8.722 8.538 0.184 RESID 154 (D): N 120.260 120.260 118.834 1.426 RESID 154 (D): HA 4.595 4.595 4.711 -0.116 RESID 154 (D): C 176.055 176.055 176.938 -0.883 RESID 154 (D): CA 54.642 54.642 53.410 1.232 RESID 154 (D): CB 41.253 41.253 40.587 0.666 RESID 154 (D): H 8.261 8.261 7.971 0.290 RESID 155 (D): N 120.395 120.395 120.840 -0.445 RESID 155 (D): HA 4.556 4.556 4.405 0.151 RESID 155 (D): C 176.137 176.137 176.520 -0.383 RESID 155 (D): CA 54.657 54.657 56.358 -1.701 RESID 155 (D): CB 41.368 41.368 40.832 0.536 RESID 155 (D): H 8.160 8.160 8.387 -0.227 RESID 156 (D): N 120.612 120.612 117.176 3.436 RESID 156 (D): HA 4.606 4.606 4.510 0.096 RESID 156 (D): C 176.250 176.250 175.482 0.768 RESID 156 (D): CA 54.579 54.579 55.620 -1.041 RESID 156 (D): CB 41.160 41.160 41.072 0.088 RESID 156 (D): H 8.282 8.282 8.331 -0.049 RESID 157 (I): N 120.493 120.493 118.786 1.707 RESID 157 (I): HA 4.100 4.100 4.174 -0.074 RESID 157 (I): C 175.970 175.970 174.935 1.035 RESID 157 (I): CA 61.583 61.583 61.070 0.513 RESID 157 (I): CB 39.023 39.023 38.138 0.885 RESID 157 (I): H 7.922 7.922 7.393 0.529 RESID 158 (D): N 123.940 123.940 126.238 -2.298 RESID 158 (D): HA 4.580 4.580 4.907 -0.327 RESID 158 (D): C 176.389 176.389 176.158 0.231 RESID 158 (D): CA 54.353 54.353 52.159 2.194 RESID 158 (D): CB 41.060 41.060 44.666 -3.606 RESID 158 (D): H 8.370 8.370 8.194 0.176 RESID 159 (L): N 123.021 123.021 123.880 -0.859 RESID 159 (L): HA 4.186 4.186 4.293 -0.107 RESID 159 (L): C 177.473 177.473 175.172 2.301 RESID 159 (L): CA 55.464 55.464 55.456 0.008 RESID 159 (L): CB 42.252 42.252 39.627 2.624 RESID 159 (L): H 8.096 8.096 8.380 -0.284 RESID 160 (F): N 119.552 119.552 121.466 -1.914 RESID 160 (F): HA 4.608 4.608 4.600 0.008 RESID 160 (F): C 176.533 176.533 175.639 0.894 RESID 160 (F): CA 58.000 58.000 57.994 0.006 RESID 160 (F): CB 39.456 39.456 40.462 -1.006 RESID 160 (F): H 8.203 8.203 8.419 -0.216 RESID 161 (G): N 110.203 110.203 106.986 3.217 RESID 161 (G): C 174.239 174.239 172.429 1.810 RESID 161 (G): CA 45.527 45.527 45.966 -0.439 RESID 161 (G): H 8.252 8.252 7.649 0.603 RESID 162 (S): N 115.612 115.612 114.381 1.231 RESID 162 (S): HA 4.484 4.484 4.804 -0.320 RESID 162 (S): C 174.400 174.400 173.491 0.909 RESID 162 (S): CA 58.337 58.337 57.176 1.161 RESID 162 (S): CB 64.000 64.000 64.330 -0.330 RESID 162 (S): H 8.264 8.264 8.842 -0.578 RESID 163 (D): N 122.150 122.150 126.917 -4.767 RESID 163 (D): HA 4.613 4.613 4.323 0.290 RESID 163 (D): C 175.973 175.973 176.588 -0.615 RESID 163 (D): CA 54.519 54.519 57.303 -2.784 RESID 163 (D): CB 41.059 41.059 41.078 -0.019 RESID 163 (D): H 8.506 8.506 8.856 -0.350 RESID 164 (N): N 118.768 118.768 115.452 3.316 RESID 164 (N): HA 4.708 4.708 4.657 0.051 RESID 164 (N): C 175.298 175.298 176.646 -1.348 RESID 164 (N): CA 53.462 53.462 54.787 -1.325 RESID 164 (N): CB 39.187 39.187 38.870 0.317 RESID 164 (N): H 8.341 8.341 8.598 -0.257 RESID 165 (E): N 121.525 121.525 121.007 0.518 RESID 165 (E): HA 4.244 4.244 4.142 0.102 RESID 165 (E): C 176.804 176.804 178.434 -1.630 RESID 165 (E): CA 57.136 57.136 58.888 -1.752 RESID 165 (E): CB 30.211 30.211 29.667 0.544 RESID 165 (E): H 8.458 8.458 8.420 0.038 RESID 166 (E): N 121.285 121.285 117.704 3.581 RESID 166 (E): HA 4.244 4.244 4.131 0.113 RESID 166 (E): C 176.781 176.781 177.721 -0.940 RESID 166 (E): CA 57.164 57.164 57.986 -0.822 RESID 166 (E): CB 30.407 30.407 29.357 1.050 RESID 166 (E): H 8.410 8.410 8.421 -0.011 RESID 167 (E): N 122.026 122.026 119.702 2.324 RESID 167 (E): HA 4.217 4.217 4.093 0.124 RESID 167 (E): C 176.497 176.497 176.876 -0.379 RESID 167 (E): CA 57.187 57.187 58.523 -1.336 RESID 167 (E): CB 30.503 30.503 29.798 0.705 RESID 167 (E): H 8.351 8.351 8.012 0.339 RESID 168 (D): N 121.951 121.951 119.952 1.999 RESID 168 (D): HA 4.616 4.616 4.796 -0.180 RESID 168 (D): C 176.884 176.884 175.894 0.990 RESID 168 (D): CA 54.304 54.304 52.565 1.739 RESID 168 (D): CB 41.363 41.363 40.373 0.990 RESID 168 (D): H 8.374 8.374 7.703 0.671 RESID 169 (K): N 123.159 123.159 124.578 -1.419 RESID 169 (K): HA 4.139 4.139 3.963 0.176 RESID 169 (K): C 178.304 178.304 178.032 0.272 RESID 169 (K): CA 58.378 58.378 59.489 -1.111 RESID 169 (K): CB 32.556 32.556 32.717 -0.161 RESID 169 (K): H 8.409 8.409 7.610 0.799 RESID 170 (E): N 120.488 120.488 119.826 0.662 RESID 170 (E): HA 4.139 4.139 4.016 0.123 RESID 170 (E): C 178.106 178.106 178.292 -0.186 RESID 170 (E): CA 58.308 58.308 59.269 -0.961 RESID 170 (E): CB 29.525 29.525 28.825 0.700 RESID 170 (E): H 8.351 8.351 8.429 -0.078 RESID 171 (A): N 123.572 123.572 121.151 2.421 RESID 171 (A): HA 4.148 4.148 4.091 0.057 RESID 171 (A): C 180.020 180.020 179.754 0.266 RESID 171 (A): CA 54.356 54.356 55.116 -0.760 RESID 171 (A): CB 18.497 18.497 17.905 0.592 RESID 171 (A): H 8.124 8.124 8.398 -0.274 RESID 172 (A): N 121.868 121.868 121.591 0.277 RESID 172 (A): HA 4.113 4.113 3.946 0.167 RESID 172 (A): C 179.771 179.771 179.465 0.306 RESID 172 (A): CA 54.755 54.755 54.588 0.167 RESID 172 (A): CB 18.408 18.408 18.457 -0.049 RESID 172 (A): H 8.261 8.261 7.371 0.890 RESID 173 (Q): N 118.333 118.333 119.206 -0.873 RESID 173 (Q): HA 4.139 4.139 4.271 -0.132 RESID 173 (Q): C 178.195 178.195 178.851 -0.656 RESID 173 (Q): CA 58.251 58.251 58.696 -0.445 RESID 173 (Q): CB 28.396 28.396 28.872 -0.476 RESID 173 (Q): H 8.105 8.105 8.269 -0.164 RESID 174 (L): N 121.000 121.000 117.250 3.750 RESID 174 (L): HA 4.192 4.192 4.031 0.161 RESID 174 (L): C 178.972 178.972 178.592 0.380 RESID 174 (L): CA 57.313 57.313 58.431 -1.118 RESID 174 (L): CB 41.732 41.732 41.035 0.697 RESID 174 (L): H 7.902 7.902 8.620 -0.718 RESID 175 (R): N 120.354 120.354 119.291 1.063 RESID 175 (R): HA 4.046 4.046 3.916 0.130 RESID 175 (R): C 178.177 178.177 178.929 -0.752 RESID 175 (R): CA 59.182 59.182 59.947 -0.765 RESID 175 (R): CB 30.196 30.196 30.009 0.187 RESID 175 (R): H 8.017 8.017 7.511 0.506 RESID 176 (E): N 119.101 119.101 119.617 -0.516 RESID 176 (E): HA 4.052 4.052 4.016 0.036 RESID 176 (E): C 178.802 178.802 178.924 -0.122 RESID 176 (E): CA 59.222 59.222 59.366 -0.144 RESID 176 (E): CB 29.694 29.694 29.438 0.256 RESID 176 (E): H 8.152 8.152 8.092 0.060 RESID 177 (E): N 120.381 120.381 120.180 0.201 RESID 177 (E): HA 4.113 4.113 4.028 0.085 RESID 177 (E): C 178.559 178.559 178.903 -0.344 RESID 177 (E): CA 59.010 59.010 59.533 -0.524 RESID 177 (E): CB 29.498 29.498 29.479 0.019 RESID 177 (E): H 8.151 8.151 8.541 -0.390 RESID 178 (R): N 120.072 120.072 118.452 1.620 RESID 178 (R): HA 4.098 4.098 4.130 -0.032 RESID 178 (R): C 178.709 178.709 178.944 -0.235 RESID 178 (R): CA 58.744 58.744 58.939 -0.195 RESID 178 (R): CB 30.053 30.053 29.794 0.259 RESID 178 (R): H 8.146 8.146 8.427 -0.281 RESID 179 (L): N 120.072 120.072 121.951 -1.879 RESID 179 (L): HA 4.179 4.179 4.230 -0.051 RESID 179 (L): C 179.370 179.370 178.448 0.922 RESID 179 (L): CA 57.361 57.361 57.297 0.064 RESID 179 (L): CB 41.831 41.831 42.085 -0.254 RESID 179 (L): H 8.077 8.077 7.682 0.395 RESID 180 (R): N 120.674 120.674 120.052 0.622 RESID 180 (R): HA 4.155 4.155 3.849 0.306 RESID 180 (R): C 178.207 178.207 178.436 -0.229 RESID 180 (R): CA 58.602 58.602 60.235 -1.633 RESID 180 (R): CB 30.157 30.157 30.246 -0.089 RESID 180 (R): H 8.008 8.008 8.602 -0.594 RESID 181 (Q): N 118.966 118.966 116.822 2.144 RESID 181 (Q): HA 4.139 4.139 4.111 0.028 RESID 181 (Q): C 177.701 177.701 178.163 -0.462 RESID 181 (Q): CA 57.785 57.785 58.623 -0.838 RESID 181 (Q): CB 28.721 28.721 27.852 0.869 RESID 181 (Q): H 8.136 8.136 8.573 -0.437 RESID 182 (Y): N 120.072 120.072 122.091 -2.019 RESID 182 (Y): HA 4.417 4.417 4.169 0.248 RESID 182 (Y): C 176.843 176.843 177.397 -0.554 RESID 182 (Y): CA 59.480 59.480 61.345 -1.865 RESID 182 (Y): CB 38.383 38.383 38.703 -0.320 RESID 182 (Y): H 8.099 8.099 7.731 0.368 RESID 183 (A): N 123.052 123.052 121.117 1.935 RESID 183 (A): HA 4.164 4.164 4.369 -0.205 RESID 183 (A): C 179.081 179.081 178.893 0.188 RESID 183 (A): CA 53.922 53.922 54.257 -0.335 RESID 183 (A): CB 18.804 18.804 18.500 0.304 RESID 183 (A): H 8.037 8.037 8.574 -0.537 RESID 184 (E): N 118.966 118.966 118.205 0.761 RESID 184 (E): HA 4.156 4.156 4.115 0.041 RESID 184 (E): C 177.572 177.572 178.359 -0.787 RESID 184 (E): CA 57.776 57.776 58.545 -0.769 RESID 184 (E): CB 30.150 30.150 29.661 0.489 RESID 184 (E): H 8.136 8.136 7.847 0.289 RESID 185 (K): N 120.744 120.744 117.289 3.455 RESID 185 (K): HA 4.189 4.189 4.146 0.043 RESID 185 (K): C 177.477 177.477 178.190 -0.713 RESID 185 (K): CA 57.414 57.414 58.215 -0.801 RESID 185 (K): CB 32.608 32.608 32.993 -0.385 RESID 185 (K): H 8.023 8.023 7.946 0.077 RESID 186 (K): N 120.744 120.744 116.781 3.963 RESID 186 (K): HA 4.194 4.194 4.279 -0.085 RESID 186 (K): C 176.657 176.657 176.027 0.630 RESID 186 (K): CA 56.410 56.410 56.027 0.383 RESID 186 (K): CB 32.657 32.657 33.334 -0.677 RESID 186 (K): H 8.012 8.012 7.770 0.242 RESID 187 (A): N 123.690 123.690 120.071 3.619 RESID 187 (A): HA 4.281 4.281 4.529 -0.248 RESID 187 (A): C 177.645 177.645 175.013 2.632 RESID 187 (A): CA 52.582 52.582 51.313 1.269 RESID 187 (A): CB 19.211 19.211 20.936 -1.725 RESID 187 (A): H 7.979 7.979 7.585 0.394 RESID 188 (K): N 120.485 120.485 121.407 -0.922 RESID 188 (K): HA 4.265 4.265 4.191 0.074 RESID 188 (K): C 176.389 176.389 175.575 0.814 RESID 188 (K): CA 56.275 56.275 56.886 -0.611 RESID 188 (K): CB 33.110 33.110 31.551 1.559 RESID 188 (K): H 8.086 8.086 8.505 -0.419 RESID 189 (K): N 124.374 124.374 124.229 0.145 RESID 189 (K): HA 4.595 4.595 4.683 -0.088 RESID 189 (K): C 174.474 174.474 174.228 0.246 RESID 189 (K): CA 54.310 54.310 53.577 0.733 RESID 189 (K): CB 32.584 32.584 35.450 -2.866 RESID 189 (K): H 8.282 8.282 8.124 0.158 RESID 190 (P): HA 4.375 4.375 4.526 -0.151 RESID 190 (P): C 176.336 176.336 175.948 0.388 RESID 190 (P): CA 63.022 63.022 62.306 0.716 RESID 190 (P): CB 32.209 32.209 31.536 0.673 RESID 191 (A): N 125.222 125.222 117.864 7.358 RESID 191 (A): HA 4.343 4.343 3.181 1.162 RESID 191 (A): C 176.606 176.606 176.342 0.264 RESID 191 (A): CA 52.358 52.358 52.321 0.037 RESID 191 (A): CB 19.169 19.169 17.429 1.740 RESID 191 (A): H 8.379 8.379 7.912 0.467 N HA C CA CB H RESID 151 (G): -1.917 ----- 0.518 0.334 ----- 0.151 RESID 152 (S): 0.678 -0.128 0.311 0.651 -1.054 -0.184 RESID 153 (E): 4.005 -0.105 0.123 0.087 -0.158 0.184 RESID 154 (D): 1.426 -0.116 -0.883 1.232 0.666 0.290 RESID 155 (D): -0.445 0.151 -0.383 -1.701 0.536 -0.227 RESID 156 (D): 3.436 0.096 0.768 -1.041 0.088 -0.049 RESID 157 (I): 1.707 -0.074 1.035 0.513 0.885 0.529 RESID 158 (D): -2.298 -0.327 0.231 2.194 -3.606 0.176 RESID 159 (L): -0.859 -0.107 2.301 0.008 2.624 -0.284 RESID 160 (F): -1.914 0.008 0.894 0.006 -1.006 -0.216 RESID 161 (G): 3.217 ----- 1.810 -0.439 ----- 0.603 RESID 162 (S): 1.231 -0.320 0.909 1.161 -0.330 -0.578 RESID 163 (D): -4.767 0.290 -0.615 -2.784 -0.019 -0.350 RESID 164 (N): 3.316 0.051 -1.348 -1.325 0.317 -0.257 RESID 165 (E): 0.518 0.102 -1.630 -1.752 0.544 0.038 RESID 166 (E): 3.581 0.113 -0.940 -0.822 1.050 -0.011 RESID 167 (E): 2.324 0.124 -0.379 -1.336 0.705 0.339 RESID 168 (D): 1.999 -0.180 0.990 1.739 0.990 0.671 RESID 169 (K): -1.419 0.176 0.272 -1.111 -0.161 0.799 RESID 170 (E): 0.662 0.123 -0.186 -0.961 0.700 -0.078 RESID 171 (A): 2.421 0.057 0.266 -0.760 0.592 -0.274 RESID 172 (A): 0.277 0.167 0.306 0.167 -0.049 0.890 RESID 173 (Q): -0.873 -0.132 -0.656 -0.445 -0.476 -0.164 RESID 174 (L): 3.750 0.161 0.380 -1.118 0.697 -0.718 RESID 175 (R): 1.063 0.130 -0.752 -0.765 0.187 0.506 RESID 176 (E): -0.516 0.036 -0.122 -0.144 0.256 0.060 RESID 177 (E): 0.201 0.085 -0.344 -0.524 0.019 -0.390 RESID 178 (R): 1.620 -0.032 -0.235 -0.195 0.259 -0.281 RESID 179 (L): -1.879 -0.051 0.922 0.064 -0.254 0.395 RESID 180 (R): 0.622 0.306 -0.229 -1.633 -0.089 -0.594 RESID 181 (Q): 2.144 0.028 -0.462 -0.838 0.869 -0.437 RESID 182 (Y): -2.019 0.248 -0.554 -1.865 -0.320 0.368 RESID 183 (A): 1.935 -0.205 0.188 -0.335 0.304 -0.537 RESID 184 (E): 0.761 0.041 -0.787 -0.769 0.489 0.289 RESID 185 (K): 3.455 0.043 -0.713 -0.801 -0.385 0.077 RESID 186 (K): 3.963 -0.085 0.630 0.383 -0.677 0.242 RESID 187 (A): 3.619 -0.248 2.632 1.269 -1.725 0.394 RESID 188 (K): -0.922 0.074 0.814 -0.611 1.559 -0.419 RESID 189 (K): 0.145 -0.088 0.246 0.733 -2.866 0.158 RESID 190 (P): ----- -0.151 0.388 0.716 0.673 ----- RESID 191 (A): 7.358 1.162 0.264 0.037 1.740 0.467 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 40 Average Difference: -1.040 +/- 2.329 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 44 Average Difference: -0.021 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 42 Average Difference: -0.170 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 42 Average Difference: 0.288 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 40 Average Difference: -0.109 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 40 Average Difference: -0.039 +/- 0.407 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.459 0.016 RESID 150 (P): C 177.572 177.572 177.185 0.387 RESID 150 (P): CA 63.520 63.520 62.502 1.018 RESID 150 (P): CB 32.192 32.192 32.426 -0.234 RESID 151 (G): N 111.146 111.146 110.362 0.784 RESID 151 (G): C 174.366 174.366 174.759 -0.393 RESID 151 (G): CA 45.238 45.238 44.359 0.879 RESID 151 (G): H 8.773 8.773 8.238 0.535 RESID 152 (S): N 115.871 115.871 113.878 1.993 RESID 152 (S): HA 4.518 4.518 4.163 0.355 RESID 152 (S): C 174.355 174.355 176.306 -1.951 RESID 152 (S): CA 58.311 58.311 61.560 -3.249 RESID 152 (S): CB 64.010 64.010 61.537 2.473 RESID 152 (S): H 8.244 8.244 8.617 -0.373 RESID 153 (E): N 122.647 122.647 121.089 1.558 RESID 153 (E): HA 4.309 4.309 3.996 0.313 RESID 153 (E): C 176.497 176.497 176.756 -0.259 RESID 153 (E): CA 57.108 57.108 59.226 -2.118 RESID 153 (E): CB 29.866 29.866 29.473 0.393 RESID 153 (E): H 8.722 8.722 8.409 0.313 RESID 154 (D): N 120.260 120.260 115.500 4.760 RESID 154 (D): HA 4.595 4.595 4.692 -0.097 RESID 154 (D): C 176.055 176.055 176.332 -0.277 RESID 154 (D): CA 54.642 54.642 54.863 -0.221 RESID 154 (D): CB 41.253 41.253 41.911 -0.658 RESID 154 (D): H 8.261 8.261 8.354 -0.093 RESID 155 (D): N 120.395 120.395 119.645 0.750 RESID 155 (D): HA 4.556 4.556 4.453 0.103 RESID 155 (D): C 176.137 176.137 176.753 -0.616 RESID 155 (D): CA 54.657 54.657 56.678 -2.021 RESID 155 (D): CB 41.368 41.368 41.146 0.222 RESID 155 (D): H 8.160 8.160 8.440 -0.280 RESID 156 (D): N 120.612 120.612 118.332 2.280 RESID 156 (D): HA 4.606 4.606 4.757 -0.151 RESID 156 (D): C 176.250 176.250 177.062 -0.812 RESID 156 (D): CA 54.579 54.579 54.750 -0.171 RESID 156 (D): CB 41.160 41.160 43.366 -2.206 RESID 156 (D): H 8.282 8.282 7.726 0.556 RESID 157 (I): N 120.493 120.493 122.179 -1.686 RESID 157 (I): HA 4.100 4.100 3.866 0.234 RESID 157 (I): C 175.970 175.970 174.762 1.208 RESID 157 (I): CA 61.583 61.583 62.701 -1.118 RESID 157 (I): CB 39.023 39.023 38.101 0.922 RESID 157 (I): H 7.922 7.922 8.049 -0.127 RESID 158 (D): N 123.940 123.940 126.821 -2.881 RESID 158 (D): HA 4.580 4.580 4.555 0.025 RESID 158 (D): C 176.389 176.389 177.368 -0.979 RESID 158 (D): CA 54.353 54.353 54.029 0.324 RESID 158 (D): CB 41.060 41.060 42.537 -1.477 RESID 158 (D): H 8.370 8.370 8.462 -0.092 RESID 159 (L): N 123.021 123.021 122.330 0.691 RESID 159 (L): HA 4.186 4.186 4.023 0.163 RESID 159 (L): C 177.473 177.473 177.156 0.317 RESID 159 (L): CA 55.464 55.464 57.043 -1.579 RESID 159 (L): CB 42.252 42.252 41.442 0.810 RESID 159 (L): H 8.096 8.096 8.360 -0.264 RESID 160 (F): N 119.552 119.552 116.919 2.633 RESID 160 (F): HA 4.608 4.608 4.485 0.123 RESID 160 (F): C 176.533 176.533 175.958 0.575 RESID 160 (F): CA 58.000 58.000 58.535 -0.535 RESID 160 (F): CB 39.456 39.456 39.445 0.011 RESID 160 (F): H 8.203 8.203 7.778 0.425 RESID 161 (G): N 110.203 110.203 106.509 3.694 RESID 161 (G): C 174.239 174.239 173.491 0.748 RESID 161 (G): CA 45.527 45.527 44.458 1.069 RESID 161 (G): H 8.252 8.252 8.296 -0.044 RESID 162 (S): N 115.612 115.612 117.668 -2.056 RESID 162 (S): HA 4.484 4.484 4.850 -0.366 RESID 162 (S): C 174.400 174.400 174.099 0.301 RESID 162 (S): CA 58.337 58.337 58.730 -0.392 RESID 162 (S): CB 64.000 64.000 63.500 0.500 RESID 162 (S): H 8.264 8.264 8.364 -0.100 RESID 163 (D): N 122.150 122.150 127.548 -5.398 RESID 163 (D): HA 4.613 4.613 4.640 -0.027 RESID 163 (D): C 175.973 175.973 175.925 0.048 RESID 163 (D): CA 54.519 54.519 55.590 -1.071 RESID 163 (D): CB 41.059 41.059 42.181 -1.122 RESID 163 (D): H 8.506 8.506 9.615 -1.109 RESID 164 (N): N 118.768 118.768 116.489 2.279 RESID 164 (N): HA 4.708 4.708 4.781 -0.073 RESID 164 (N): C 175.298 175.298 174.790 0.508 RESID 164 (N): CA 53.462 53.462 53.885 -0.423 RESID 164 (N): CB 39.187 39.187 39.946 -0.759 RESID 164 (N): H 8.341 8.341 8.465 -0.124 RESID 165 (E): N 121.525 121.525 117.109 4.416 RESID 165 (E): HA 4.244 4.244 3.946 0.298 RESID 165 (E): C 176.804 176.804 175.696 1.108 RESID 165 (E): CA 57.136 57.136 57.498 -0.362 RESID 165 (E): CB 30.211 30.211 27.894 2.317 RESID 165 (E): H 8.458 8.458 8.886 -0.428 RESID 166 (E): N 121.285 121.285 116.398 4.887 RESID 166 (E): HA 4.244 4.244 4.063 0.181 RESID 166 (E): C 176.781 176.781 177.231 -0.450 RESID 166 (E): CA 57.164 57.164 58.044 -0.880 RESID 166 (E): CB 30.407 30.407 29.502 0.905 RESID 166 (E): H 8.410 8.410 8.422 -0.012 RESID 167 (E): N 122.026 122.026 120.432 1.594 RESID 167 (E): HA 4.217 4.217 4.159 0.058 RESID 167 (E): C 176.497 176.497 176.780 -0.283 RESID 167 (E): CA 57.187 57.187 57.161 0.026 RESID 167 (E): CB 30.503 30.503 29.709 0.794 RESID 167 (E): H 8.351 8.351 8.215 0.136 RESID 168 (D): N 121.951 121.951 120.146 1.805 RESID 168 (D): HA 4.616 4.616 4.525 0.091 RESID 168 (D): C 176.884 176.884 176.792 0.092 RESID 168 (D): CA 54.304 54.304 54.227 0.076 RESID 168 (D): CB 41.363 41.363 41.025 0.338 RESID 168 (D): H 8.374 8.374 8.095 0.279 RESID 169 (K): N 123.159 123.159 128.682 -5.523 RESID 169 (K): HA 4.139 4.139 3.933 0.206 RESID 169 (K): C 178.304 178.304 178.080 0.224 RESID 169 (K): CA 58.378 58.378 59.242 -0.864 RESID 169 (K): CB 32.556 32.556 32.456 0.100 RESID 169 (K): H 8.409 8.409 8.675 -0.266 RESID 170 (E): N 120.488 120.488 119.089 1.399 RESID 170 (E): HA 4.139 4.139 4.072 0.067 RESID 170 (E): C 178.106 178.106 178.344 -0.238 RESID 170 (E): CA 58.308 58.308 59.343 -1.035 RESID 170 (E): CB 29.525 29.525 29.133 0.392 RESID 170 (E): H 8.351 8.351 8.058 0.293 RESID 171 (A): N 123.572 123.572 121.662 1.910 RESID 171 (A): HA 4.148 4.148 4.106 0.042 RESID 171 (A): C 180.020 180.020 179.739 0.281 RESID 171 (A): CA 54.356 54.356 54.994 -0.638 RESID 171 (A): CB 18.497 18.497 18.127 0.371 RESID 171 (A): H 8.124 8.124 8.347 -0.223 RESID 172 (A): N 121.868 121.868 121.008 0.860 RESID 172 (A): HA 4.113 4.113 3.906 0.207 RESID 172 (A): C 179.771 179.771 179.198 0.573 RESID 172 (A): CA 54.755 54.755 55.001 -0.246 RESID 172 (A): CB 18.408 18.408 18.214 0.194 RESID 172 (A): H 8.261 8.261 8.491 -0.230 RESID 173 (Q): N 118.333 118.333 119.078 -0.745 RESID 173 (Q): HA 4.139 4.139 4.094 0.045 RESID 173 (Q): C 178.195 178.195 178.329 -0.134 RESID 173 (Q): CA 58.251 58.251 58.829 -0.578 RESID 173 (Q): CB 28.396 28.396 28.866 -0.470 RESID 173 (Q): H 8.105 8.105 8.003 0.102 RESID 174 (L): N 121.000 121.000 117.581 3.419 RESID 174 (L): HA 4.192 4.192 4.001 0.191 RESID 174 (L): C 178.972 178.972 178.814 0.158 RESID 174 (L): CA 57.313 57.313 58.221 -0.908 RESID 174 (L): CB 41.732 41.732 41.056 0.676 RESID 174 (L): H 7.902 7.902 8.235 -0.333 RESID 175 (R): N 120.354 120.354 119.054 1.300 RESID 175 (R): HA 4.046 4.046 4.039 0.007 RESID 175 (R): C 178.177 178.177 178.575 -0.398 RESID 175 (R): CA 59.182 59.182 59.074 0.108 RESID 175 (R): CB 30.196 30.196 29.690 0.506 RESID 175 (R): H 8.017 8.017 7.857 0.160 RESID 176 (E): N 119.101 119.101 120.137 -1.036 RESID 176 (E): HA 4.052 4.052 4.120 -0.068 RESID 176 (E): C 178.802 178.802 179.198 -0.396 RESID 176 (E): CA 59.222 59.222 59.069 0.153 RESID 176 (E): CB 29.694 29.694 29.134 0.560 RESID 176 (E): H 8.152 8.152 7.797 0.355 RESID 177 (E): N 120.381 120.381 118.644 1.737 RESID 177 (E): HA 4.113 4.113 4.017 0.096 RESID 177 (E): C 178.559 178.559 179.029 -0.470 RESID 177 (E): CA 59.010 59.010 58.996 0.014 RESID 177 (E): CB 29.498 29.498 29.232 0.266 RESID 177 (E): H 8.151 8.151 8.094 0.057 RESID 178 (R): N 120.072 120.072 118.881 1.191 RESID 178 (R): HA 4.098 4.098 3.802 0.296 RESID 178 (R): C 178.709 178.709 178.101 0.608 RESID 178 (R): CA 58.744 58.744 58.948 -0.204 RESID 178 (R): CB 30.053 30.053 29.433 0.619 RESID 178 (R): H 8.146 8.146 7.829 0.317 RESID 179 (L): N 120.072 120.072 120.489 -0.417 RESID 179 (L): HA 4.179 4.179 4.033 0.146 RESID 179 (L): C 179.370 179.370 179.093 0.277 RESID 179 (L): CA 57.361 57.361 57.466 -0.105 RESID 179 (L): CB 41.831 41.831 41.349 0.482 RESID 179 (L): H 8.077 8.077 7.410 0.667 RESID 180 (R): N 120.674 120.674 118.974 1.700 RESID 180 (R): HA 4.155 4.155 3.924 0.231 RESID 180 (R): C 178.207 178.207 178.774 -0.567 RESID 180 (R): CA 58.602 58.602 59.700 -1.098 RESID 180 (R): CB 30.157 30.157 30.012 0.145 RESID 180 (R): H 8.008 8.008 8.435 -0.427 RESID 181 (Q): N 118.966 118.966 118.963 0.003 RESID 181 (Q): HA 4.139 4.139 4.053 0.086 RESID 181 (Q): C 177.701 177.701 178.434 -0.733 RESID 181 (Q): CA 57.785 57.785 58.684 -0.899 RESID 181 (Q): CB 28.721 28.721 28.096 0.625 RESID 181 (Q): H 8.136 8.136 8.257 -0.121 RESID 182 (Y): N 120.072 120.072 121.075 -1.003 RESID 182 (Y): HA 4.417 4.417 4.173 0.244 RESID 182 (Y): C 176.843 176.843 178.553 -1.710 RESID 182 (Y): CA 59.480 59.480 59.502 -0.022 RESID 182 (Y): CB 38.383 38.383 37.345 1.038 RESID 182 (Y): H 8.099 8.099 7.642 0.457 RESID 183 (A): N 123.052 123.052 120.322 2.730 RESID 183 (A): HA 4.164 4.164 4.241 -0.077 RESID 183 (A): C 179.081 179.081 178.915 0.166 RESID 183 (A): CA 53.922 53.922 54.410 -0.488 RESID 183 (A): CB 18.804 18.804 18.497 0.307 RESID 183 (A): H 8.037 8.037 7.782 0.255 RESID 184 (E): N 118.966 118.966 119.102 -0.136 RESID 184 (E): HA 4.156 4.156 4.251 -0.095 RESID 184 (E): C 177.572 177.572 178.630 -1.058 RESID 184 (E): CA 57.776 57.776 58.158 -0.382 RESID 184 (E): CB 30.150 30.150 29.621 0.529 RESID 184 (E): H 8.136 8.136 7.755 0.381 RESID 185 (K): N 120.744 120.744 118.194 2.550 RESID 185 (K): HA 4.189 4.189 4.179 0.010 RESID 185 (K): C 177.477 177.477 177.693 -0.216 RESID 185 (K): CA 57.414 57.414 58.517 -1.103 RESID 185 (K): CB 32.608 32.608 33.203 -0.595 RESID 185 (K): H 8.023 8.023 8.122 -0.099 RESID 186 (K): N 120.744 120.744 119.664 1.080 RESID 186 (K): HA 4.194 4.194 4.568 -0.374 RESID 186 (K): C 176.657 176.657 175.474 1.183 RESID 186 (K): CA 56.410 56.410 54.745 1.665 RESID 186 (K): CB 32.657 32.657 31.233 1.424 RESID 186 (K): H 8.012 8.012 7.480 0.532 RESID 187 (A): N 123.690 123.690 125.890 -2.200 RESID 187 (A): HA 4.281 4.281 4.276 0.005 RESID 187 (A): C 177.645 177.645 177.651 -0.006 RESID 187 (A): CA 52.582 52.582 54.513 -1.931 RESID 187 (A): CB 19.211 19.211 19.354 -0.143 RESID 187 (A): H 7.979 7.979 8.376 -0.397 RESID 188 (K): N 120.485 120.485 120.316 0.169 RESID 188 (K): HA 4.265 4.265 4.424 -0.159 RESID 188 (K): C 176.389 176.389 175.460 0.929 RESID 188 (K): CA 56.275 56.275 55.892 0.383 RESID 188 (K): CB 33.110 33.110 32.445 0.665 RESID 188 (K): H 8.086 8.086 8.131 -0.045 RESID 189 (K): N 124.374 124.374 125.189 -0.815 RESID 189 (K): HA 4.595 4.595 4.719 -0.124 RESID 189 (K): C 174.474 174.474 175.107 -0.633 RESID 189 (K): CA 54.310 54.310 54.229 0.081 RESID 189 (K): CB 32.584 32.584 32.791 -0.207 RESID 189 (K): H 8.282 8.282 8.380 -0.098 RESID 190 (P): HA 4.375 4.375 4.641 -0.266 RESID 190 (P): C 176.336 176.336 175.518 0.818 RESID 190 (P): CA 63.022 63.022 62.669 0.353 RESID 190 (P): CB 32.209 32.209 30.959 1.250 RESID 191 (A): N 125.222 125.222 123.924 1.298 RESID 191 (A): HA 4.343 4.343 4.254 0.089 RESID 191 (A): C 176.606 176.606 177.156 -0.550 RESID 191 (A): CA 52.358 52.358 52.315 0.043 RESID 191 (A): CB 19.169 19.169 18.493 0.676 RESID 191 (A): H 8.379 8.379 7.552 0.827 N HA C CA CB H RESID 151 (G): 0.784 ----- -0.393 0.879 ----- 0.535 RESID 152 (S): 1.993 0.355 -1.951 -3.249 2.473 -0.373 RESID 153 (E): 1.558 0.313 -0.259 -2.118 0.393 0.313 RESID 154 (D): 4.760 -0.097 -0.277 -0.221 -0.658 -0.093 RESID 155 (D): 0.750 0.103 -0.616 -2.021 0.222 -0.280 RESID 156 (D): 2.280 -0.151 -0.812 -0.171 -2.206 0.556 RESID 157 (I): -1.686 0.234 1.208 -1.118 0.922 -0.127 RESID 158 (D): -2.881 0.025 -0.979 0.324 -1.477 -0.092 RESID 159 (L): 0.691 0.163 0.317 -1.579 0.810 -0.264 RESID 160 (F): 2.633 0.123 0.575 -0.535 0.011 0.425 RESID 161 (G): 3.694 ----- 0.748 1.069 ----- -0.044 RESID 162 (S): -2.056 -0.366 0.301 -0.392 0.500 -0.100 RESID 163 (D): -5.398 -0.027 0.048 -1.071 -1.122 -1.109 RESID 164 (N): 2.279 -0.073 0.508 -0.423 -0.759 -0.124 RESID 165 (E): 4.416 0.298 1.108 -0.362 2.317 -0.428 RESID 166 (E): 4.887 0.181 -0.450 -0.880 0.905 -0.012 RESID 167 (E): 1.594 0.058 -0.283 0.026 0.794 0.136 RESID 168 (D): 1.805 0.091 0.092 0.076 0.338 0.279 RESID 169 (K): -5.523 0.206 0.224 -0.864 0.100 -0.266 RESID 170 (E): 1.399 0.067 -0.238 -1.035 0.392 0.293 RESID 171 (A): 1.910 0.042 0.281 -0.638 0.371 -0.223 RESID 172 (A): 0.860 0.207 0.573 -0.246 0.194 -0.230 RESID 173 (Q): -0.745 0.045 -0.134 -0.578 -0.470 0.102 RESID 174 (L): 3.419 0.191 0.158 -0.908 0.676 -0.333 RESID 175 (R): 1.300 0.007 -0.398 0.108 0.506 0.160 RESID 176 (E): -1.036 -0.068 -0.396 0.153 0.560 0.355 RESID 177 (E): 1.737 0.096 -0.470 0.014 0.266 0.057 RESID 178 (R): 1.191 0.296 0.608 -0.204 0.619 0.317 RESID 179 (L): -0.417 0.146 0.277 -0.105 0.482 0.667 RESID 180 (R): 1.700 0.231 -0.567 -1.098 0.145 -0.427 RESID 181 (Q): 0.003 0.086 -0.733 -0.899 0.625 -0.121 RESID 182 (Y): -1.003 0.244 -1.710 -0.022 1.038 0.457 RESID 183 (A): 2.730 -0.077 0.166 -0.488 0.307 0.255 RESID 184 (E): -0.136 -0.095 -1.058 -0.382 0.529 0.381 RESID 185 (K): 2.550 0.010 -0.216 -1.103 -0.595 -0.099 RESID 186 (K): 1.080 -0.374 1.183 1.665 1.424 0.532 RESID 187 (A): -2.200 0.005 -0.006 -1.931 -0.143 -0.397 RESID 188 (K): 0.169 -0.159 0.929 0.383 0.665 -0.045 RESID 189 (K): -0.815 -0.124 -0.633 0.081 -0.207 -0.098 RESID 190 (P): ----- -0.266 0.818 0.353 1.250 ----- RESID 191 (A): 1.298 0.089 -0.550 0.043 0.676 0.827 DATA CS_STAT_INFO N RMS: 2.440 ppm Count: 40 Average Difference: -0.789 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 44 Average Difference: -0.035 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.702 ppm Count: 42 Average Difference: 0.062 +/- 0.708 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 42 Average Difference: 0.439 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 40 Average Difference: -0.316 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 40 Average Difference: -0.034 +/- 0.376 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.552 -0.077 RESID 150 (P): C 177.572 177.572 176.401 1.171 RESID 150 (P): CA 63.520 63.520 62.763 0.757 RESID 150 (P): CB 32.192 32.192 31.657 0.536 RESID 151 (G): N 111.146 111.146 113.013 -1.867 RESID 151 (G): C 174.366 174.366 173.739 0.627 RESID 151 (G): CA 45.238 45.238 45.462 -0.224 RESID 151 (G): H 8.773 8.773 9.000 -0.227 RESID 152 (S): N 115.871 115.871 114.417 1.454 RESID 152 (S): HA 4.518 4.518 4.235 0.283 RESID 152 (S): C 174.355 174.355 174.184 0.171 RESID 152 (S): CA 58.311 58.311 58.508 -0.197 RESID 152 (S): CB 64.010 64.010 62.901 1.109 RESID 152 (S): H 8.244 8.244 8.534 -0.290 RESID 153 (E): N 122.647 122.647 126.156 -3.509 RESID 153 (E): HA 4.309 4.309 4.192 0.117 RESID 153 (E): C 176.497 176.497 176.978 -0.481 RESID 153 (E): CA 57.108 57.108 57.595 -0.487 RESID 153 (E): CB 29.866 29.866 30.153 -0.287 RESID 153 (E): H 8.722 8.722 8.396 0.326 RESID 154 (D): N 120.260 120.260 118.712 1.548 RESID 154 (D): HA 4.595 4.595 4.517 0.078 RESID 154 (D): C 176.055 176.055 177.533 -1.478 RESID 154 (D): CA 54.642 54.642 55.436 -0.794 RESID 154 (D): CB 41.253 41.253 41.435 -0.182 RESID 154 (D): H 8.261 8.261 7.821 0.440 RESID 155 (D): N 120.395 120.395 118.244 2.151 RESID 155 (D): HA 4.556 4.556 4.528 0.028 RESID 155 (D): C 176.137 176.137 176.463 -0.326 RESID 155 (D): CA 54.657 54.657 55.796 -1.139 RESID 155 (D): CB 41.368 41.368 41.490 -0.122 RESID 155 (D): H 8.160 8.160 8.436 -0.276 RESID 156 (D): N 120.612 120.612 117.102 3.510 RESID 156 (D): HA 4.606 4.606 4.681 -0.075 RESID 156 (D): C 176.250 176.250 175.720 0.530 RESID 156 (D): CA 54.579 54.579 53.767 0.812 RESID 156 (D): CB 41.160 41.160 42.126 -0.966 RESID 156 (D): H 8.282 8.282 8.498 -0.216 RESID 157 (I): N 120.493 120.493 121.339 -0.846 RESID 157 (I): HA 4.100 4.100 4.082 0.018 RESID 157 (I): C 175.970 175.970 174.681 1.289 RESID 157 (I): CA 61.583 61.583 61.458 0.125 RESID 157 (I): CB 39.023 39.023 39.211 -0.188 RESID 157 (I): H 7.922 7.922 7.817 0.105 RESID 158 (D): N 123.940 123.940 126.343 -2.403 RESID 158 (D): HA 4.580 4.580 4.593 -0.013 RESID 158 (D): C 176.389 176.389 175.170 1.219 RESID 158 (D): CA 54.353 54.353 53.629 0.724 RESID 158 (D): CB 41.060 41.060 41.460 -0.400 RESID 158 (D): H 8.370 8.370 8.479 -0.109 RESID 159 (L): N 123.021 123.021 124.303 -1.282 RESID 159 (L): HA 4.186 4.186 4.343 -0.158 RESID 159 (L): C 177.473 177.473 176.211 1.262 RESID 159 (L): CA 55.464 55.464 54.510 0.954 RESID 159 (L): CB 42.252 42.252 42.312 -0.060 RESID 159 (L): H 8.096 8.096 8.295 -0.199 RESID 160 (F): N 119.552 119.552 124.931 -5.379 RESID 160 (F): HA 4.608 4.608 4.826 -0.218 RESID 160 (F): C 176.533 176.533 176.249 0.284 RESID 160 (F): CA 58.000 58.000 57.303 0.696 RESID 160 (F): CB 39.456 39.456 40.398 -0.942 RESID 160 (F): H 8.203 8.203 8.499 -0.296 RESID 161 (G): N 110.203 110.203 112.633 -2.430 RESID 161 (G): C 174.239 174.239 174.342 -0.103 RESID 161 (G): CA 45.527 45.527 45.604 -0.077 RESID 161 (G): H 8.252 8.252 9.248 -0.996 RESID 162 (S): N 115.612 115.612 115.153 0.459 RESID 162 (S): HA 4.484 4.484 4.469 0.015 RESID 162 (S): C 174.400 174.400 175.181 -0.781 RESID 162 (S): CA 58.337 58.337 60.802 -2.465 RESID 162 (S): CB 64.000 64.000 63.471 0.529 RESID 162 (S): H 8.264 8.264 8.282 -0.018 RESID 163 (D): N 122.150 122.150 119.104 3.046 RESID 163 (D): HA 4.613 4.613 4.648 -0.035 RESID 163 (D): C 175.973 175.973 176.903 -0.930 RESID 163 (D): CA 54.519 54.519 55.163 -0.644 RESID 163 (D): CB 41.059 41.059 41.021 0.038 RESID 163 (D): H 8.506 8.506 8.428 0.078 RESID 164 (N): N 118.768 118.768 116.032 2.736 RESID 164 (N): HA 4.708 4.708 4.562 0.146 RESID 164 (N): C 175.298 175.298 175.065 0.233 RESID 164 (N): CA 53.462 53.462 54.512 -1.050 RESID 164 (N): CB 39.187 39.187 38.819 0.368 RESID 164 (N): H 8.341 8.341 8.128 0.213 RESID 165 (E): N 121.525 121.525 118.990 2.535 RESID 165 (E): HA 4.244 4.244 4.554 -0.310 RESID 165 (E): C 176.804 176.804 176.638 0.166 RESID 165 (E): CA 57.136 57.136 54.508 2.628 RESID 165 (E): CB 30.211 30.211 31.359 -1.148 RESID 165 (E): H 8.458 8.458 7.546 0.912 RESID 166 (E): N 121.285 121.285 125.355 -4.070 RESID 166 (E): HA 4.244 4.244 4.021 0.223 RESID 166 (E): C 176.781 176.781 176.953 -0.172 RESID 166 (E): CA 57.164 57.164 59.329 -2.165 RESID 166 (E): CB 30.407 30.407 29.462 0.945 RESID 166 (E): H 8.410 8.410 8.990 -0.580 RESID 167 (E): N 122.026 122.026 119.680 2.346 RESID 167 (E): HA 4.217 4.217 4.197 0.020 RESID 167 (E): C 176.497 176.497 175.823 0.674 RESID 167 (E): CA 57.187 57.187 56.304 0.883 RESID 167 (E): CB 30.503 30.503 29.563 0.940 RESID 167 (E): H 8.351 8.351 7.867 0.484 RESID 168 (D): N 121.951 121.951 118.309 3.642 RESID 168 (D): HA 4.616 4.616 4.264 0.352 RESID 168 (D): C 176.884 176.884 176.119 0.765 RESID 168 (D): CA 54.304 54.304 55.240 -0.936 RESID 168 (D): CB 41.363 41.363 39.331 2.032 RESID 168 (D): H 8.374 8.374 8.210 0.164 RESID 169 (K): N 123.159 123.159 119.208 3.951 RESID 169 (K): HA 4.139 4.139 3.850 0.289 RESID 169 (K): C 178.304 178.304 177.689 0.615 RESID 169 (K): CA 58.378 58.378 59.416 -1.038 RESID 169 (K): CB 32.556 32.556 32.290 0.266 RESID 169 (K): H 8.409 8.409 8.516 -0.107 RESID 170 (E): N 120.488 120.488 118.064 2.424 RESID 170 (E): HA 4.139 4.139 3.893 0.246 RESID 170 (E): C 178.106 178.106 178.394 -0.288 RESID 170 (E): CA 58.308 58.308 59.394 -1.086 RESID 170 (E): CB 29.525 29.525 27.953 1.572 RESID 170 (E): H 8.351 8.351 8.862 -0.511 RESID 171 (A): N 123.572 123.572 122.832 0.740 RESID 171 (A): HA 4.148 4.148 3.997 0.151 RESID 171 (A): C 180.020 180.020 179.602 0.418 RESID 171 (A): CA 54.356 54.356 54.776 -0.420 RESID 171 (A): CB 18.497 18.497 18.175 0.322 RESID 171 (A): H 8.124 8.124 7.474 0.650 RESID 172 (A): N 121.868 121.868 121.091 0.777 RESID 172 (A): HA 4.113 4.113 3.858 0.255 RESID 172 (A): C 179.771 179.771 179.886 -0.115 RESID 172 (A): CA 54.755 54.755 55.145 -0.390 RESID 172 (A): CB 18.408 18.408 17.999 0.409 RESID 172 (A): H 8.261 8.261 8.569 -0.308 RESID 173 (Q): N 118.333 118.333 118.134 0.199 RESID 173 (Q): HA 4.139 4.139 3.970 0.169 RESID 173 (Q): C 178.195 178.195 178.583 -0.388 RESID 173 (Q): CA 58.251 58.251 58.973 -0.722 RESID 173 (Q): CB 28.396 28.396 28.734 -0.338 RESID 173 (Q): H 8.105 8.105 8.063 0.042 RESID 174 (L): N 121.000 121.000 116.554 4.446 RESID 174 (L): HA 4.192 4.192 4.328 -0.136 RESID 174 (L): C 178.972 178.972 178.823 0.149 RESID 174 (L): CA 57.313 57.313 57.729 -0.416 RESID 174 (L): CB 41.732 41.732 40.969 0.763 RESID 174 (L): H 7.902 7.902 7.444 0.458 RESID 175 (R): N 120.354 120.354 120.519 -0.165 RESID 175 (R): HA 4.046 4.046 3.972 0.074 RESID 175 (R): C 178.177 178.177 178.854 -0.677 RESID 175 (R): CA 59.182 59.182 58.864 0.319 RESID 175 (R): CB 30.196 30.196 28.972 1.224 RESID 175 (R): H 8.017 8.017 8.679 -0.662 RESID 176 (E): N 119.101 119.101 119.267 -0.166 RESID 176 (E): HA 4.052 4.052 4.087 -0.035 RESID 176 (E): C 178.802 178.802 179.189 -0.387 RESID 176 (E): CA 59.222 59.222 59.313 -0.091 RESID 176 (E): CB 29.694 29.694 29.226 0.468 RESID 176 (E): H 8.152 8.152 7.872 0.280 RESID 177 (E): N 120.381 120.381 119.004 1.377 RESID 177 (E): HA 4.113 4.113 3.961 0.152 RESID 177 (E): C 178.559 178.559 179.285 -0.726 RESID 177 (E): CA 59.010 59.010 59.550 -0.540 RESID 177 (E): CB 29.498 29.498 29.520 -0.022 RESID 177 (E): H 8.151 8.151 7.947 0.204 RESID 178 (R): N 120.072 120.072 118.779 1.293 RESID 178 (R): HA 4.098 4.098 4.168 -0.070 RESID 178 (R): C 178.709 178.709 178.740 -0.031 RESID 178 (R): CA 58.744 58.744 59.013 -0.269 RESID 178 (R): CB 30.053 30.053 30.015 0.038 RESID 178 (R): H 8.146 8.146 8.349 -0.203 RESID 179 (L): N 120.072 120.072 120.982 -0.910 RESID 179 (L): HA 4.179 4.179 4.109 0.070 RESID 179 (L): C 179.370 179.370 179.470 -0.100 RESID 179 (L): CA 57.361 57.361 57.948 -0.587 RESID 179 (L): CB 41.831 41.831 41.448 0.383 RESID 179 (L): H 8.077 8.077 8.601 -0.524 RESID 180 (R): N 120.674 120.674 119.210 1.464 RESID 180 (R): HA 4.155 4.155 3.943 0.212 RESID 180 (R): C 178.207 178.207 178.810 -0.603 RESID 180 (R): CA 58.602 58.602 60.100 -1.498 RESID 180 (R): CB 30.157 30.157 30.039 0.118 RESID 180 (R): H 8.008 8.008 8.575 -0.567 RESID 181 (Q): N 118.966 118.966 118.589 0.377 RESID 181 (Q): HA 4.139 4.139 4.100 0.039 RESID 181 (Q): C 177.701 177.701 178.273 -0.572 RESID 181 (Q): CA 57.785 57.785 58.460 -0.675 RESID 181 (Q): CB 28.721 28.721 27.907 0.814 RESID 181 (Q): H 8.136 8.136 7.765 0.371 RESID 182 (Y): N 120.072 120.072 122.523 -2.451 RESID 182 (Y): HA 4.417 4.417 4.027 0.390 RESID 182 (Y): C 176.843 176.843 177.231 -0.388 RESID 182 (Y): CA 59.480 59.480 61.277 -1.797 RESID 182 (Y): CB 38.383 38.383 38.346 0.037 RESID 182 (Y): H 8.099 8.099 8.522 -0.423 RESID 183 (A): N 123.052 123.052 120.141 2.911 RESID 183 (A): HA 4.164 4.164 3.705 0.459 RESID 183 (A): C 179.081 179.081 179.042 0.039 RESID 183 (A): CA 53.922 53.922 54.550 -0.628 RESID 183 (A): CB 18.804 18.804 18.127 0.677 RESID 183 (A): H 8.037 8.037 8.254 -0.217 RESID 184 (E): N 118.966 118.966 118.137 0.829 RESID 184 (E): HA 4.156 4.156 3.914 0.242 RESID 184 (E): C 177.572 177.572 178.686 -1.114 RESID 184 (E): CA 57.776 57.776 58.960 -1.184 RESID 184 (E): CB 30.150 30.150 29.555 0.595 RESID 184 (E): H 8.136 8.136 7.893 0.243 RESID 185 (K): N 120.744 120.744 117.348 3.396 RESID 185 (K): HA 4.189 4.189 4.066 0.123 RESID 185 (K): C 177.477 177.477 177.821 -0.344 RESID 185 (K): CA 57.414 57.414 57.847 -0.433 RESID 185 (K): CB 32.608 32.608 32.864 -0.256 RESID 185 (K): H 8.023 8.023 7.797 0.226 RESID 186 (K): N 120.744 120.744 120.794 -0.050 RESID 186 (K): HA 4.194 4.194 4.138 0.056 RESID 186 (K): C 176.657 176.657 175.388 1.269 RESID 186 (K): CA 56.410 56.410 56.121 0.289 RESID 186 (K): CB 32.657 32.657 32.021 0.636 RESID 186 (K): H 8.012 8.012 7.405 0.607 RESID 187 (A): N 123.690 123.690 128.080 -4.390 RESID 187 (A): HA 4.281 4.281 4.375 -0.094 RESID 187 (A): C 177.645 177.645 176.443 1.202 RESID 187 (A): CA 52.582 52.582 51.950 0.631 RESID 187 (A): CB 19.211 19.211 20.255 -1.044 RESID 187 (A): H 7.979 7.979 8.450 -0.470 RESID 188 (K): N 120.485 120.485 120.432 0.053 RESID 188 (K): HA 4.265 4.265 4.473 -0.208 RESID 188 (K): C 176.389 176.389 174.417 1.972 RESID 188 (K): CA 56.275 56.275 55.216 1.059 RESID 188 (K): CB 33.110 33.110 33.685 -0.575 RESID 188 (K): H 8.086 8.086 7.882 0.204 RESID 189 (K): N 124.374 124.374 122.343 2.031 RESID 189 (K): HA 4.595 4.595 4.583 0.012 RESID 189 (K): C 174.474 174.474 174.625 -0.151 RESID 189 (K): CA 54.310 54.310 54.504 -0.194 RESID 189 (K): CB 32.584 32.584 32.576 0.008 RESID 189 (K): H 8.282 8.282 8.477 -0.195 RESID 190 (P): HA 4.375 4.375 4.469 -0.094 RESID 190 (P): C 176.336 176.336 176.137 0.199 RESID 190 (P): CA 63.022 63.022 63.103 -0.081 RESID 190 (P): CB 32.209 32.209 31.845 0.364 RESID 191 (A): N 125.222 125.222 124.412 0.810 RESID 191 (A): HA 4.343 4.343 4.085 0.258 RESID 191 (A): C 176.606 176.606 176.693 -0.087 RESID 191 (A): CA 52.358 52.358 52.225 0.133 RESID 191 (A): CB 19.169 19.169 18.717 0.452 RESID 191 (A): H 8.379 8.379 8.310 0.069 N HA C CA CB H RESID 151 (G): -1.867 ----- 0.627 -0.224 ----- -0.227 RESID 152 (S): 1.454 0.283 0.171 -0.197 1.109 -0.290 RESID 153 (E): -3.509 0.117 -0.481 -0.487 -0.287 0.326 RESID 154 (D): 1.548 0.078 -1.478 -0.794 -0.182 0.440 RESID 155 (D): 2.151 0.028 -0.326 -1.139 -0.122 -0.276 RESID 156 (D): 3.510 -0.075 0.530 0.812 -0.966 -0.216 RESID 157 (I): -0.846 0.018 1.289 0.125 -0.188 0.105 RESID 158 (D): -2.403 -0.013 1.219 0.724 -0.400 -0.109 RESID 159 (L): -1.282 -0.158 1.262 0.954 -0.060 -0.199 RESID 160 (F): -5.379 -0.218 0.284 0.696 -0.942 -0.296 RESID 161 (G): -2.430 ----- -0.103 -0.077 ----- -0.996 RESID 162 (S): 0.459 0.015 -0.781 -2.465 0.529 -0.018 RESID 163 (D): 3.046 -0.035 -0.930 -0.644 0.038 0.078 RESID 164 (N): 2.736 0.146 0.233 -1.050 0.368 0.213 RESID 165 (E): 2.535 -0.310 0.166 2.628 -1.148 0.912 RESID 166 (E): -4.070 0.223 -0.172 -2.165 0.945 -0.580 RESID 167 (E): 2.346 0.020 0.674 0.883 0.940 0.484 RESID 168 (D): 3.642 0.352 0.765 -0.936 2.032 0.164 RESID 169 (K): 3.951 0.289 0.615 -1.038 0.266 -0.107 RESID 170 (E): 2.424 0.246 -0.288 -1.086 1.572 -0.511 RESID 171 (A): 0.740 0.151 0.418 -0.420 0.322 0.650 RESID 172 (A): 0.777 0.255 -0.115 -0.390 0.409 -0.308 RESID 173 (Q): 0.199 0.169 -0.388 -0.722 -0.338 0.042 RESID 174 (L): 4.446 -0.136 0.149 -0.416 0.763 0.458 RESID 175 (R): -0.165 0.074 -0.677 0.319 1.224 -0.662 RESID 176 (E): -0.166 -0.035 -0.387 -0.091 0.468 0.280 RESID 177 (E): 1.377 0.152 -0.726 -0.540 -0.022 0.204 RESID 178 (R): 1.293 -0.070 -0.031 -0.269 0.038 -0.203 RESID 179 (L): -0.910 0.070 -0.100 -0.587 0.383 -0.524 RESID 180 (R): 1.464 0.212 -0.603 -1.498 0.118 -0.567 RESID 181 (Q): 0.377 0.039 -0.572 -0.675 0.814 0.371 RESID 182 (Y): -2.451 0.390 -0.388 -1.797 0.037 -0.423 RESID 183 (A): 2.911 0.459 0.039 -0.628 0.677 -0.217 RESID 184 (E): 0.829 0.242 -1.114 -1.184 0.595 0.243 RESID 185 (K): 3.396 0.123 -0.344 -0.433 -0.256 0.226 RESID 186 (K): -0.050 0.056 1.269 0.289 0.636 0.607 RESID 187 (A): -4.390 -0.094 1.202 0.631 -1.044 -0.470 RESID 188 (K): 0.053 -0.208 1.972 1.059 -0.575 0.204 RESID 189 (K): 2.031 0.012 -0.151 -0.194 0.008 -0.195 RESID 190 (P): ----- -0.094 0.199 -0.081 0.364 ----- RESID 191 (A): 0.810 0.258 -0.087 0.133 0.452 0.069 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 40 Average Difference: -0.515 +/- 2.420 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 44 Average Difference: -0.058 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.744 ppm Count: 42 Average Difference: -0.096 +/- 0.747 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 42 Average Difference: 0.291 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 0.714 ppm Count: 40 Average Difference: -0.228 +/- 0.685 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 40 Average Difference: 0.033 +/- 0.408 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.537 -0.062 RESID 150 (P): C 177.572 177.572 176.680 0.892 RESID 150 (P): CA 63.520 63.520 62.790 0.730 RESID 150 (P): CB 32.192 32.192 31.880 0.312 RESID 151 (G): N 111.146 111.146 111.736 -0.590 RESID 151 (G): C 174.366 174.366 174.053 0.313 RESID 151 (G): CA 45.238 45.238 44.849 0.389 RESID 151 (G): H 8.773 8.773 8.409 0.364 RESID 152 (S): N 115.871 115.871 115.860 0.011 RESID 152 (S): HA 4.518 4.518 4.638 -0.120 RESID 152 (S): C 174.355 174.355 173.348 1.007 RESID 152 (S): CA 58.311 58.311 57.434 0.878 RESID 152 (S): CB 64.010 64.010 63.839 0.171 RESID 152 (S): H 8.244 8.244 7.957 0.287 RESID 153 (E): N 122.647 122.647 124.697 -2.050 RESID 153 (E): HA 4.309 4.309 4.525 -0.216 RESID 153 (E): C 176.497 176.497 176.435 0.062 RESID 153 (E): CA 57.108 57.108 57.304 -0.196 RESID 153 (E): CB 29.866 29.866 30.623 -0.757 RESID 153 (E): H 8.722 8.722 9.416 -0.694 RESID 154 (D): N 120.260 120.260 115.527 4.733 RESID 154 (D): HA 4.595 4.595 4.781 -0.186 RESID 154 (D): C 176.055 176.055 175.658 0.397 RESID 154 (D): CA 54.642 54.642 53.698 0.944 RESID 154 (D): CB 41.253 41.253 41.371 -0.118 RESID 154 (D): H 8.261 8.261 8.078 0.183 RESID 155 (D): N 120.395 120.395 118.556 1.839 RESID 155 (D): HA 4.556 4.556 4.548 0.008 RESID 155 (D): C 176.137 176.137 177.009 -0.872 RESID 155 (D): CA 54.657 54.657 55.578 -0.921 RESID 155 (D): CB 41.368 41.368 41.050 0.318 RESID 155 (D): H 8.160 8.160 8.052 0.108 RESID 156 (D): N 120.612 120.612 118.588 2.024 RESID 156 (D): HA 4.606 4.606 4.566 0.040 RESID 156 (D): C 176.250 176.250 176.411 -0.161 RESID 156 (D): CA 54.579 54.579 54.413 0.166 RESID 156 (D): CB 41.160 41.160 41.288 -0.128 RESID 156 (D): H 8.282 8.282 8.247 0.035 RESID 157 (I): N 120.493 120.493 121.494 -1.001 RESID 157 (I): HA 4.100 4.100 3.945 0.155 RESID 157 (I): C 175.970 175.970 175.217 0.753 RESID 157 (I): CA 61.583 61.583 61.471 0.112 RESID 157 (I): CB 39.023 39.023 37.558 1.465 RESID 157 (I): H 7.922 7.922 7.625 0.297 RESID 158 (D): N 123.940 123.940 128.054 -4.114 RESID 158 (D): HA 4.580 4.580 4.660 -0.080 RESID 158 (D): C 176.389 176.389 176.095 0.294 RESID 158 (D): CA 54.353 54.353 54.207 0.146 RESID 158 (D): CB 41.060 41.060 41.755 -0.695 RESID 158 (D): H 8.370 8.370 8.374 -0.004 RESID 159 (L): N 123.021 123.021 123.796 -0.775 RESID 159 (L): HA 4.186 4.186 4.304 -0.118 RESID 159 (L): C 177.473 177.473 177.941 -0.468 RESID 159 (L): CA 55.464 55.464 55.104 0.360 RESID 159 (L): CB 42.252 42.252 42.561 -0.309 RESID 159 (L): H 8.096 8.096 8.505 -0.409 RESID 160 (F): N 119.552 119.552 120.056 -0.504 RESID 160 (F): HA 4.608 4.608 4.554 0.054 RESID 160 (F): C 176.533 176.533 176.086 0.447 RESID 160 (F): CA 58.000 58.000 58.070 -0.070 RESID 160 (F): CB 39.456 39.456 38.524 0.932 RESID 160 (F): H 8.203 8.203 7.892 0.311 RESID 161 (G): N 110.203 110.203 114.573 -4.370 RESID 161 (G): C 174.239 174.239 173.715 0.524 RESID 161 (G): CA 45.527 45.527 44.884 0.643 RESID 161 (G): H 8.252 8.252 8.147 0.105 RESID 162 (S): N 115.612 115.612 118.866 -3.254 RESID 162 (S): HA 4.484 4.484 4.336 0.148 RESID 162 (S): C 174.400 174.400 175.825 -1.425 RESID 162 (S): CA 58.337 58.337 58.065 0.272 RESID 162 (S): CB 64.000 64.000 63.787 0.213 RESID 162 (S): H 8.264 8.264 8.034 0.230 RESID 163 (D): N 122.150 122.150 124.587 -2.437 RESID 163 (D): HA 4.613 4.613 4.492 0.121 RESID 163 (D): C 175.973 175.973 176.452 -0.479 RESID 163 (D): CA 54.519 54.519 55.370 -0.851 RESID 163 (D): CB 41.059 41.059 40.973 0.086 RESID 163 (D): H 8.506 8.506 8.920 -0.414 RESID 164 (N): N 118.768 118.768 116.643 2.125 RESID 164 (N): HA 4.708 4.708 4.669 0.039 RESID 164 (N): C 175.298 175.298 175.584 -0.286 RESID 164 (N): CA 53.462 53.462 53.972 -0.510 RESID 164 (N): CB 39.187 39.187 38.446 0.742 RESID 164 (N): H 8.341 8.341 8.247 0.094 RESID 165 (E): N 121.525 121.525 118.554 2.971 RESID 165 (E): HA 4.244 4.244 4.281 -0.037 RESID 165 (E): C 176.804 176.804 177.832 -1.028 RESID 165 (E): CA 57.136 57.136 57.944 -0.808 RESID 165 (E): CB 30.211 30.211 29.441 0.770 RESID 165 (E): H 8.458 8.458 7.812 0.646 RESID 166 (E): N 121.285 121.285 119.024 2.261 RESID 166 (E): HA 4.244 4.244 4.039 0.205 RESID 166 (E): C 176.781 176.781 177.526 -0.745 RESID 166 (E): CA 57.164 57.164 58.200 -1.036 RESID 166 (E): CB 30.407 30.407 28.825 1.583 RESID 166 (E): H 8.410 8.410 8.196 0.214 RESID 167 (E): N 122.026 122.026 120.028 1.998 RESID 167 (E): HA 4.217 4.217 4.081 0.136 RESID 167 (E): C 176.497 176.497 176.828 -0.331 RESID 167 (E): CA 57.187 57.187 58.063 -0.876 RESID 167 (E): CB 30.503 30.503 29.535 0.968 RESID 167 (E): H 8.351 8.351 8.263 0.088 RESID 168 (D): N 121.951 121.951 120.082 1.869 RESID 168 (D): HA 4.616 4.616 4.720 -0.104 RESID 168 (D): C 176.884 176.884 176.196 0.688 RESID 168 (D): CA 54.304 54.304 53.269 1.035 RESID 168 (D): CB 41.363 41.363 40.778 0.585 RESID 168 (D): H 8.374 8.374 7.679 0.695 RESID 169 (K): N 123.159 123.159 126.603 -3.444 RESID 169 (K): HA 4.139 4.139 3.958 0.181 RESID 169 (K): C 178.304 178.304 177.948 0.356 RESID 169 (K): CA 58.378 58.378 59.343 -0.965 RESID 169 (K): CB 32.556 32.556 32.805 -0.249 RESID 169 (K): H 8.409 8.409 7.794 0.615 RESID 170 (E): N 120.488 120.488 120.656 -0.168 RESID 170 (E): HA 4.139 4.139 4.015 0.124 RESID 170 (E): C 178.106 178.106 178.411 -0.305 RESID 170 (E): CA 58.308 58.308 59.592 -1.284 RESID 170 (E): CB 29.525 29.525 29.370 0.154 RESID 170 (E): H 8.351 8.351 8.331 0.020 RESID 171 (A): N 123.572 123.572 121.472 2.100 RESID 171 (A): HA 4.148 4.148 4.038 0.110 RESID 171 (A): C 180.020 180.020 179.584 0.436 RESID 171 (A): CA 54.356 54.356 55.005 -0.649 RESID 171 (A): CB 18.497 18.497 18.102 0.395 RESID 171 (A): H 8.124 8.124 8.972 -0.848 RESID 172 (A): N 121.868 121.868 121.187 0.681 RESID 172 (A): HA 4.113 4.113 3.840 0.273 RESID 172 (A): C 179.771 179.771 179.743 0.028 RESID 172 (A): CA 54.755 54.755 55.125 -0.370 RESID 172 (A): CB 18.408 18.408 18.262 0.147 RESID 172 (A): H 8.261 8.261 8.069 0.192 RESID 173 (Q): N 118.333 118.333 118.260 0.073 RESID 173 (Q): HA 4.139 4.139 4.005 0.134 RESID 173 (Q): C 178.195 178.195 178.596 -0.401 RESID 173 (Q): CA 58.251 58.251 59.054 -0.803 RESID 173 (Q): CB 28.396 28.396 28.928 -0.532 RESID 173 (Q): H 8.105 8.105 7.992 0.113 RESID 174 (L): N 121.000 121.000 117.642 3.358 RESID 174 (L): HA 4.192 4.192 4.005 0.187 RESID 174 (L): C 178.972 178.972 178.775 0.197 RESID 174 (L): CA 57.313 57.313 58.247 -0.934 RESID 174 (L): CB 41.732 41.732 41.031 0.701 RESID 174 (L): H 7.902 7.902 8.067 -0.165 RESID 175 (R): N 120.354 120.354 118.827 1.527 RESID 175 (R): HA 4.046 4.046 3.947 0.099 RESID 175 (R): C 178.177 178.177 178.357 -0.180 RESID 175 (R): CA 59.182 59.182 59.237 -0.055 RESID 175 (R): CB 30.196 30.196 29.343 0.853 RESID 175 (R): H 8.017 8.017 8.628 -0.611 RESID 176 (E): N 119.101 119.101 120.317 -1.216 RESID 176 (E): HA 4.052 4.052 4.147 -0.095 RESID 176 (E): C 178.802 178.802 178.935 -0.133 RESID 176 (E): CA 59.222 59.222 59.072 0.151 RESID 176 (E): CB 29.694 29.694 28.995 0.699 RESID 176 (E): H 8.152 8.152 7.768 0.384 RESID 177 (E): N 120.381 120.381 118.719 1.662 RESID 177 (E): HA 4.113 4.113 4.032 0.081 RESID 177 (E): C 178.559 178.559 179.338 -0.779 RESID 177 (E): CA 59.010 59.010 59.241 -0.231 RESID 177 (E): CB 29.498 29.498 29.135 0.363 RESID 177 (E): H 8.151 8.151 8.633 -0.482 RESID 178 (R): N 120.072 120.072 118.665 1.407 RESID 178 (R): HA 4.098 4.098 4.133 -0.035 RESID 178 (R): C 178.709 178.709 178.846 -0.137 RESID 178 (R): CA 58.744 58.744 59.315 -0.571 RESID 178 (R): CB 30.053 30.053 29.615 0.438 RESID 178 (R): H 8.146 8.146 8.340 -0.194 RESID 179 (L): N 120.072 120.072 120.503 -0.431 RESID 179 (L): HA 4.179 4.179 4.196 -0.017 RESID 179 (L): C 179.370 179.370 179.424 -0.054 RESID 179 (L): CA 57.361 57.361 57.665 -0.304 RESID 179 (L): CB 41.831 41.831 41.506 0.325 RESID 179 (L): H 8.077 8.077 7.479 0.598 RESID 180 (R): N 120.674 120.674 118.888 1.786 RESID 180 (R): HA 4.155 4.155 4.048 0.107 RESID 180 (R): C 178.207 178.207 178.842 -0.635 RESID 180 (R): CA 58.602 58.602 58.407 0.195 RESID 180 (R): CB 30.157 30.157 29.564 0.594 RESID 180 (R): H 8.008 8.008 8.534 -0.526 RESID 181 (Q): N 118.966 118.966 118.769 0.197 RESID 181 (Q): HA 4.139 4.139 4.104 0.035 RESID 181 (Q): C 177.701 177.701 178.817 -1.116 RESID 181 (Q): CA 57.785 57.785 58.314 -0.529 RESID 181 (Q): CB 28.721 28.721 27.883 0.838 RESID 181 (Q): H 8.136 8.136 8.485 -0.349 RESID 182 (Y): N 120.072 120.072 122.066 -1.994 RESID 182 (Y): HA 4.417 4.417 4.186 0.231 RESID 182 (Y): C 176.843 176.843 176.816 0.027 RESID 182 (Y): CA 59.480 59.480 60.780 -1.300 RESID 182 (Y): CB 38.383 38.383 38.774 -0.391 RESID 182 (Y): H 8.099 8.099 7.870 0.229 RESID 183 (A): N 123.052 123.052 119.122 3.930 RESID 183 (A): HA 4.164 4.164 3.997 0.167 RESID 183 (A): C 179.081 179.081 178.427 0.654 RESID 183 (A): CA 53.922 53.922 53.974 -0.052 RESID 183 (A): CB 18.804 18.804 18.824 -0.020 RESID 183 (A): H 8.037 8.037 8.147 -0.110 RESID 184 (E): N 118.966 118.966 117.463 1.503 RESID 184 (E): HA 4.156 4.156 4.128 0.028 RESID 184 (E): C 177.572 177.572 178.627 -1.055 RESID 184 (E): CA 57.776 57.776 58.257 -0.481 RESID 184 (E): CB 30.150 30.150 29.956 0.194 RESID 184 (E): H 8.136 8.136 7.913 0.223 RESID 185 (K): N 120.744 120.744 118.621 2.123 RESID 185 (K): HA 4.189 4.189 4.165 0.024 RESID 185 (K): C 177.477 177.477 177.720 -0.243 RESID 185 (K): CA 57.414 57.414 58.066 -0.652 RESID 185 (K): CB 32.608 32.608 32.502 0.106 RESID 185 (K): H 8.023 8.023 7.725 0.298 RESID 186 (K): N 120.744 120.744 117.214 3.530 RESID 186 (K): HA 4.194 4.194 4.316 -0.122 RESID 186 (K): C 176.657 176.657 176.285 0.372 RESID 186 (K): CA 56.410 56.410 55.830 0.580 RESID 186 (K): CB 32.657 32.657 32.413 0.244 RESID 186 (K): H 8.012 8.012 7.497 0.515 RESID 187 (A): N 123.690 123.690 121.089 2.601 RESID 187 (A): HA 4.281 4.281 3.985 0.296 RESID 187 (A): C 177.645 177.645 176.359 1.286 RESID 187 (A): CA 52.582 52.582 54.167 -1.585 RESID 187 (A): CB 19.211 19.211 17.973 1.238 RESID 187 (A): H 7.979 7.979 7.871 0.108 RESID 188 (K): N 120.485 120.485 120.158 0.327 RESID 188 (K): HA 4.265 4.265 4.475 -0.210 RESID 188 (K): C 176.389 176.389 174.866 1.523 RESID 188 (K): CA 56.275 56.275 55.599 0.676 RESID 188 (K): CB 33.110 33.110 34.369 -1.259 RESID 188 (K): H 8.086 8.086 8.085 0.001 RESID 189 (K): N 124.374 124.374 122.596 1.778 RESID 189 (K): HA 4.595 4.595 4.632 -0.037 RESID 189 (K): C 174.474 174.474 175.319 -0.845 RESID 189 (K): CA 54.310 54.310 54.050 0.261 RESID 189 (K): CB 32.584 32.584 33.181 -0.597 RESID 189 (K): H 8.282 8.282 8.467 -0.185 RESID 190 (P): HA 4.375 4.375 4.496 -0.121 RESID 190 (P): C 176.336 176.336 175.478 0.858 RESID 190 (P): CA 63.022 63.022 62.309 0.713 RESID 190 (P): CB 32.209 32.209 30.268 1.941 RESID 191 (A): N 125.222 125.222 124.016 1.206 RESID 191 (A): HA 4.343 4.343 4.400 -0.057 RESID 191 (A): C 176.606 176.606 176.595 0.011 RESID 191 (A): CA 52.358 52.358 51.927 0.431 RESID 191 (A): CB 19.169 19.169 18.601 0.568 RESID 191 (A): H 8.379 8.379 7.761 0.618 N HA C CA CB H RESID 151 (G): -0.590 ----- 0.313 0.389 ----- 0.364 RESID 152 (S): 0.011 -0.120 1.007 0.878 0.171 0.287 RESID 153 (E): -2.050 -0.216 0.062 -0.196 -0.757 -0.694 RESID 154 (D): 4.733 -0.186 0.397 0.944 -0.118 0.183 RESID 155 (D): 1.839 0.008 -0.872 -0.921 0.318 0.108 RESID 156 (D): 2.024 0.040 -0.161 0.166 -0.128 0.035 RESID 157 (I): -1.001 0.155 0.753 0.112 1.465 0.297 RESID 158 (D): -4.114 -0.080 0.294 0.146 -0.695 -0.004 RESID 159 (L): -0.775 -0.118 -0.468 0.360 -0.309 -0.409 RESID 160 (F): -0.504 0.054 0.447 -0.070 0.932 0.311 RESID 161 (G): -4.370 ----- 0.524 0.643 ----- 0.105 RESID 162 (S): -3.254 0.148 -1.425 0.272 0.213 0.230 RESID 163 (D): -2.437 0.121 -0.479 -0.851 0.086 -0.414 RESID 164 (N): 2.125 0.039 -0.286 -0.510 0.742 0.094 RESID 165 (E): 2.971 -0.037 -1.028 -0.808 0.770 0.646 RESID 166 (E): 2.261 0.205 -0.745 -1.036 1.583 0.214 RESID 167 (E): 1.998 0.136 -0.331 -0.876 0.968 0.088 RESID 168 (D): 1.869 -0.104 0.688 1.035 0.585 0.695 RESID 169 (K): -3.444 0.181 0.356 -0.965 -0.249 0.615 RESID 170 (E): -0.168 0.124 -0.305 -1.284 0.154 0.020 RESID 171 (A): 2.100 0.110 0.436 -0.649 0.395 -0.848 RESID 172 (A): 0.681 0.273 0.028 -0.370 0.147 0.192 RESID 173 (Q): 0.073 0.134 -0.401 -0.803 -0.532 0.113 RESID 174 (L): 3.358 0.187 0.197 -0.934 0.701 -0.165 RESID 175 (R): 1.527 0.099 -0.180 -0.055 0.853 -0.611 RESID 176 (E): -1.216 -0.095 -0.133 0.151 0.699 0.384 RESID 177 (E): 1.662 0.081 -0.779 -0.231 0.363 -0.482 RESID 178 (R): 1.407 -0.035 -0.137 -0.571 0.438 -0.194 RESID 179 (L): -0.431 -0.017 -0.054 -0.304 0.325 0.598 RESID 180 (R): 1.786 0.107 -0.635 0.195 0.594 -0.526 RESID 181 (Q): 0.197 0.035 -1.116 -0.529 0.838 -0.349 RESID 182 (Y): -1.994 0.231 0.027 -1.300 -0.391 0.229 RESID 183 (A): 3.930 0.167 0.654 -0.052 -0.020 -0.110 RESID 184 (E): 1.503 0.028 -1.055 -0.481 0.194 0.223 RESID 185 (K): 2.123 0.024 -0.243 -0.652 0.106 0.298 RESID 186 (K): 3.530 -0.122 0.372 0.580 0.244 0.515 RESID 187 (A): 2.601 0.296 1.286 -1.585 1.238 0.108 RESID 188 (K): 0.327 -0.210 1.523 0.676 -1.259 0.001 RESID 189 (K): 1.778 -0.037 -0.845 0.261 -0.597 -0.185 RESID 190 (P): ----- -0.121 0.858 0.713 1.941 ----- RESID 191 (A): 1.206 -0.057 0.011 0.431 0.568 0.618 DATA CS_STAT_INFO N RMS: 2.263 ppm Count: 40 Average Difference: -0.582 +/- 2.215 ppm DATA CS_STAT_INFO HA RMS: 0.139 ppm Count: 44 Average Difference: -0.020 +/- 0.140 ppm DATA CS_STAT_INFO C RMS: 0.670 ppm Count: 42 Average Difference: 0.013 +/- 0.678 ppm DATA CS_STAT_INFO CA RMS: 0.696 ppm Count: 42 Average Difference: 0.175 +/- 0.682 ppm DATA CS_STAT_INFO CB RMS: 0.724 ppm Count: 40 Average Difference: -0.322 +/- 0.657 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 40 Average Difference: -0.065 +/- 0.384 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.410 0.065 RESID 150 (P): C 177.572 177.572 176.746 0.826 RESID 150 (P): CA 63.520 63.520 63.391 0.129 RESID 150 (P): CB 32.192 32.192 31.425 0.766 RESID 151 (G): N 111.146 111.146 112.633 -1.487 RESID 151 (G): C 174.366 174.366 173.930 0.436 RESID 151 (G): CA 45.238 45.238 45.404 -0.166 RESID 151 (G): H 8.773 8.773 8.666 0.107 RESID 152 (S): N 115.871 115.871 117.334 -1.463 RESID 152 (S): HA 4.518 4.518 4.684 -0.166 RESID 152 (S): C 174.355 174.355 174.639 -0.284 RESID 152 (S): CA 58.311 58.311 56.429 1.882 RESID 152 (S): CB 64.010 64.010 64.275 -0.265 RESID 152 (S): H 8.244 8.244 7.724 0.520 RESID 153 (E): N 122.647 122.647 126.400 -3.753 RESID 153 (E): HA 4.309 4.309 4.270 0.039 RESID 153 (E): C 176.497 176.497 177.771 -1.274 RESID 153 (E): CA 57.108 57.108 58.671 -1.563 RESID 153 (E): CB 29.866 29.866 29.964 -0.098 RESID 153 (E): H 8.722 8.722 8.972 -0.250 RESID 154 (D): N 120.260 120.260 120.597 -0.337 RESID 154 (D): HA 4.595 4.595 4.377 0.218 RESID 154 (D): C 176.055 176.055 176.872 -0.817 RESID 154 (D): CA 54.642 54.642 57.037 -2.395 RESID 154 (D): CB 41.253 41.253 40.990 0.263 RESID 154 (D): H 8.261 8.261 8.036 0.225 RESID 155 (D): N 120.395 120.395 116.578 3.817 RESID 155 (D): HA 4.556 4.556 4.640 -0.084 RESID 155 (D): C 176.137 176.137 176.287 -0.150 RESID 155 (D): CA 54.657 54.657 55.613 -0.956 RESID 155 (D): CB 41.368 41.368 41.395 -0.027 RESID 155 (D): H 8.160 8.160 7.949 0.211 RESID 156 (D): N 120.612 120.612 119.395 1.217 RESID 156 (D): HA 4.606 4.606 4.664 -0.058 RESID 156 (D): C 176.250 176.250 176.585 -0.335 RESID 156 (D): CA 54.579 54.579 55.007 -0.428 RESID 156 (D): CB 41.160 41.160 42.771 -1.611 RESID 156 (D): H 8.282 8.282 7.471 0.811 RESID 157 (I): N 120.493 120.493 121.795 -1.302 RESID 157 (I): HA 4.100 4.100 4.124 -0.024 RESID 157 (I): C 175.970 175.970 175.515 0.455 RESID 157 (I): CA 61.583 61.583 59.996 1.587 RESID 157 (I): CB 39.023 39.023 36.016 3.007 RESID 157 (I): H 7.922 7.922 8.116 -0.194 RESID 158 (D): N 123.940 123.940 127.649 -3.709 RESID 158 (D): HA 4.580 4.580 4.569 0.011 RESID 158 (D): C 176.389 176.389 178.148 -1.759 RESID 158 (D): CA 54.353 54.353 53.910 0.443 RESID 158 (D): CB 41.060 41.060 42.812 -1.752 RESID 158 (D): H 8.370 8.370 8.015 0.355 RESID 159 (L): N 123.021 123.021 126.372 -3.351 RESID 159 (L): HA 4.186 4.186 4.009 0.177 RESID 159 (L): C 177.473 177.473 176.474 0.999 RESID 159 (L): CA 55.464 55.464 56.918 -1.454 RESID 159 (L): CB 42.252 42.252 42.085 0.167 RESID 159 (L): H 8.096 8.096 8.673 -0.577 RESID 160 (F): N 119.552 119.552 114.781 4.771 RESID 160 (F): HA 4.608 4.608 4.710 -0.102 RESID 160 (F): C 176.533 176.533 176.218 0.315 RESID 160 (F): CA 58.000 58.000 56.886 1.114 RESID 160 (F): CB 39.456 39.456 39.253 0.203 RESID 160 (F): H 8.203 8.203 8.717 -0.514 RESID 161 (G): N 110.203 110.203 109.664 0.539 RESID 161 (G): C 174.239 174.239 174.045 0.194 RESID 161 (G): CA 45.527 45.527 45.321 0.206 RESID 161 (G): H 8.252 8.252 7.855 0.397 RESID 162 (S): N 115.612 115.612 116.783 -1.171 RESID 162 (S): HA 4.484 4.484 4.635 -0.151 RESID 162 (S): C 174.400 174.400 173.678 0.722 RESID 162 (S): CA 58.337 58.337 57.736 0.601 RESID 162 (S): CB 64.000 64.000 64.168 -0.168 RESID 162 (S): H 8.264 8.264 7.902 0.362 RESID 163 (D): N 122.150 122.150 127.420 -5.270 RESID 163 (D): HA 4.613 4.613 4.671 -0.058 RESID 163 (D): C 175.973 175.973 177.360 -1.387 RESID 163 (D): CA 54.519 54.519 55.829 -1.310 RESID 163 (D): CB 41.059 41.059 42.252 -1.194 RESID 163 (D): H 8.506 8.506 9.031 -0.525 RESID 164 (N): N 118.768 118.768 117.064 1.704 RESID 164 (N): HA 4.708 4.708 4.739 -0.031 RESID 164 (N): C 175.298 175.298 174.456 0.842 RESID 164 (N): CA 53.462 53.462 52.634 0.828 RESID 164 (N): CB 39.187 39.187 38.688 0.499 RESID 164 (N): H 8.341 8.341 7.940 0.401 RESID 165 (E): N 121.525 121.525 115.195 6.330 RESID 165 (E): HA 4.244 4.244 3.985 0.259 RESID 165 (E): C 176.804 176.804 177.602 -0.798 RESID 165 (E): CA 57.136 57.136 57.488 -0.352 RESID 165 (E): CB 30.211 30.211 27.083 3.128 RESID 165 (E): H 8.458 8.458 8.699 -0.241 RESID 166 (E): N 121.285 121.285 116.435 4.850 RESID 166 (E): HA 4.244 4.244 4.079 0.165 RESID 166 (E): C 176.781 176.781 177.191 -0.410 RESID 166 (E): CA 57.164 57.164 58.168 -1.004 RESID 166 (E): CB 30.407 30.407 29.220 1.188 RESID 166 (E): H 8.410 8.410 8.459 -0.049 RESID 167 (E): N 122.026 122.026 119.277 2.749 RESID 167 (E): HA 4.217 4.217 4.105 0.112 RESID 167 (E): C 176.497 176.497 176.497 0.000 RESID 167 (E): CA 57.187 57.187 57.932 -0.745 RESID 167 (E): CB 30.503 30.503 29.931 0.572 RESID 167 (E): H 8.351 8.351 7.475 0.876 RESID 168 (D): N 121.951 121.951 120.161 1.790 RESID 168 (D): HA 4.616 4.616 4.709 -0.093 RESID 168 (D): C 176.884 176.884 175.995 0.889 RESID 168 (D): CA 54.304 54.304 53.343 0.961 RESID 168 (D): CB 41.363 41.363 40.657 0.706 RESID 168 (D): H 8.374 8.374 7.705 0.669 RESID 169 (K): N 123.159 123.159 126.308 -3.149 RESID 169 (K): HA 4.139 4.139 4.109 0.030 RESID 169 (K): C 178.304 178.304 178.032 0.272 RESID 169 (K): CA 58.378 58.378 58.456 -0.078 RESID 169 (K): CB 32.556 32.556 32.817 -0.261 RESID 169 (K): H 8.409 8.409 7.880 0.529 RESID 170 (E): N 120.488 120.488 120.639 -0.151 RESID 170 (E): HA 4.139 4.139 4.102 0.037 RESID 170 (E): C 178.106 178.106 178.303 -0.197 RESID 170 (E): CA 58.308 58.308 58.973 -0.665 RESID 170 (E): CB 29.525 29.525 28.983 0.542 RESID 170 (E): H 8.351 8.351 8.004 0.347 RESID 171 (A): N 123.572 123.572 121.715 1.857 RESID 171 (A): HA 4.148 4.148 4.061 0.087 RESID 171 (A): C 180.020 180.020 179.513 0.507 RESID 171 (A): CA 54.356 54.356 55.235 -0.879 RESID 171 (A): CB 18.497 18.497 18.002 0.495 RESID 171 (A): H 8.124 8.124 8.978 -0.854 RESID 172 (A): N 121.868 121.868 120.737 1.131 RESID 172 (A): HA 4.113 4.113 3.952 0.161 RESID 172 (A): C 179.771 179.771 179.545 0.226 RESID 172 (A): CA 54.755 54.755 55.083 -0.328 RESID 172 (A): CB 18.408 18.408 17.921 0.487 RESID 172 (A): H 8.261 8.261 7.557 0.704 RESID 173 (Q): N 118.333 118.333 119.497 -1.164 RESID 173 (Q): HA 4.139 4.139 4.070 0.069 RESID 173 (Q): C 178.195 178.195 178.371 -0.176 RESID 173 (Q): CA 58.251 58.251 58.907 -0.656 RESID 173 (Q): CB 28.396 28.396 28.701 -0.305 RESID 173 (Q): H 8.105 8.105 8.079 0.026 RESID 174 (L): N 121.000 121.000 116.813 4.187 RESID 174 (L): HA 4.192 4.192 4.059 0.133 RESID 174 (L): C 178.972 178.972 179.057 -0.085 RESID 174 (L): CA 57.313 57.313 58.334 -1.021 RESID 174 (L): CB 41.732 41.732 40.941 0.791 RESID 174 (L): H 7.902 7.902 8.428 -0.526 RESID 175 (R): N 120.354 120.354 119.237 1.117 RESID 175 (R): HA 4.046 4.046 4.019 0.027 RESID 175 (R): C 178.177 178.177 178.718 -0.541 RESID 175 (R): CA 59.182 59.182 59.243 -0.061 RESID 175 (R): CB 30.196 30.196 29.625 0.571 RESID 175 (R): H 8.017 8.017 8.169 -0.152 RESID 176 (E): N 119.101 119.101 120.059 -0.958 RESID 176 (E): HA 4.052 4.052 4.126 -0.074 RESID 176 (E): C 178.802 178.802 179.382 -0.580 RESID 176 (E): CA 59.222 59.222 59.273 -0.051 RESID 176 (E): CB 29.694 29.694 29.552 0.142 RESID 176 (E): H 8.152 8.152 8.279 -0.127 RESID 177 (E): N 120.381 120.381 118.609 1.772 RESID 177 (E): HA 4.113 4.113 4.213 -0.100 RESID 177 (E): C 178.559 178.559 178.914 -0.355 RESID 177 (E): CA 59.010 59.010 58.570 0.440 RESID 177 (E): CB 29.498 29.498 29.279 0.218 RESID 177 (E): H 8.151 8.151 8.624 -0.473 RESID 178 (R): N 120.072 120.072 119.097 0.975 RESID 178 (R): HA 4.098 4.098 4.381 -0.283 RESID 178 (R): C 178.709 178.709 178.680 0.029 RESID 178 (R): CA 58.744 58.744 58.952 -0.208 RESID 178 (R): CB 30.053 30.053 29.772 0.281 RESID 178 (R): H 8.146 8.146 8.022 0.124 RESID 179 (L): N 120.072 120.072 120.750 -0.678 RESID 179 (L): HA 4.179 4.179 4.338 -0.159 RESID 179 (L): C 179.370 179.370 179.155 0.215 RESID 179 (L): CA 57.361 57.361 57.095 0.266 RESID 179 (L): CB 41.831 41.831 40.921 0.910 RESID 179 (L): H 8.077 8.077 7.704 0.373 RESID 180 (R): N 120.674 120.674 120.357 0.317 RESID 180 (R): HA 4.155 4.155 3.993 0.162 RESID 180 (R): C 178.207 178.207 178.609 -0.402 RESID 180 (R): CA 58.602 58.602 59.248 -0.646 RESID 180 (R): CB 30.157 30.157 29.492 0.665 RESID 180 (R): H 8.008 8.008 8.143 -0.135 RESID 181 (Q): N 118.966 118.966 118.265 0.701 RESID 181 (Q): HA 4.139 4.139 4.026 0.113 RESID 181 (Q): C 177.701 177.701 178.402 -0.701 RESID 181 (Q): CA 57.785 57.785 58.731 -0.946 RESID 181 (Q): CB 28.721 28.721 28.179 0.542 RESID 181 (Q): H 8.136 8.136 8.433 -0.297 RESID 182 (Y): N 120.072 120.072 122.826 -2.754 RESID 182 (Y): HA 4.417 4.417 4.042 0.375 RESID 182 (Y): C 176.843 176.843 176.386 0.457 RESID 182 (Y): CA 59.480 59.480 60.705 -1.225 RESID 182 (Y): CB 38.383 38.383 38.094 0.289 RESID 182 (Y): H 8.099 8.099 7.737 0.362 RESID 183 (A): N 123.052 123.052 119.037 4.015 RESID 183 (A): HA 4.164 4.164 3.699 0.465 RESID 183 (A): C 179.081 179.081 179.622 -0.541 RESID 183 (A): CA 53.922 53.922 54.208 -0.286 RESID 183 (A): CB 18.804 18.804 18.596 0.208 RESID 183 (A): H 8.037 8.037 8.172 -0.135 RESID 184 (E): N 118.966 118.966 118.700 0.266 RESID 184 (E): HA 4.156 4.156 4.063 0.093 RESID 184 (E): C 177.572 177.572 179.263 -1.691 RESID 184 (E): CA 57.776 57.776 58.932 -1.156 RESID 184 (E): CB 30.150 30.150 29.768 0.382 RESID 184 (E): H 8.136 8.136 8.501 -0.365 RESID 185 (K): N 120.744 120.744 115.375 5.369 RESID 185 (K): HA 4.189 4.189 4.313 -0.124 RESID 185 (K): C 177.477 177.477 176.631 0.846 RESID 185 (K): CA 57.414 57.414 56.368 1.046 RESID 185 (K): CB 32.608 32.608 32.367 0.241 RESID 185 (K): H 8.023 8.023 7.853 0.170 RESID 186 (K): N 120.744 120.744 119.114 1.630 RESID 186 (K): HA 4.194 4.194 4.119 0.075 RESID 186 (K): C 176.657 176.657 176.637 0.020 RESID 186 (K): CA 56.410 56.410 56.808 -0.398 RESID 186 (K): CB 32.657 32.657 33.157 -0.500 RESID 186 (K): H 8.012 8.012 7.454 0.558 RESID 187 (A): N 123.690 123.690 123.767 -0.077 RESID 187 (A): HA 4.281 4.281 4.378 -0.097 RESID 187 (A): C 177.645 177.645 176.442 1.203 RESID 187 (A): CA 52.582 52.582 51.120 1.462 RESID 187 (A): CB 19.211 19.211 17.793 1.418 RESID 187 (A): H 7.979 7.979 7.492 0.487 RESID 188 (K): N 120.485 120.485 121.510 -1.025 RESID 188 (K): HA 4.265 4.265 4.385 -0.120 RESID 188 (K): C 176.389 176.389 176.014 0.375 RESID 188 (K): CA 56.275 56.275 55.911 0.364 RESID 188 (K): CB 33.110 33.110 31.538 1.572 RESID 188 (K): H 8.086 8.086 7.912 0.174 RESID 189 (K): N 124.374 124.374 127.029 -2.655 RESID 189 (K): HA 4.595 4.595 4.599 -0.004 RESID 189 (K): C 174.474 174.474 174.482 -0.008 RESID 189 (K): CA 54.310 54.310 53.360 0.950 RESID 189 (K): CB 32.584 32.584 33.004 -0.420 RESID 189 (K): H 8.282 8.282 8.210 0.072 RESID 190 (P): HA 4.375 4.375 4.408 -0.033 RESID 190 (P): C 176.336 176.336 176.283 0.053 RESID 190 (P): CA 63.022 63.022 63.124 -0.103 RESID 190 (P): CB 32.209 32.209 31.901 0.308 RESID 191 (A): N 125.222 125.222 128.393 -3.171 RESID 191 (A): HA 4.343 4.343 4.323 0.020 RESID 191 (A): C 176.606 176.606 177.169 -0.563 RESID 191 (A): CA 52.358 52.358 53.191 -0.833 RESID 191 (A): CB 19.169 19.169 19.148 0.021 RESID 191 (A): H 8.379 8.379 8.666 -0.287 N HA C CA CB H RESID 151 (G): -1.487 ----- 0.436 -0.166 ----- 0.107 RESID 152 (S): -1.463 -0.166 -0.284 1.882 -0.265 0.520 RESID 153 (E): -3.753 0.039 -1.274 -1.563 -0.098 -0.250 RESID 154 (D): -0.337 0.218 -0.817 -2.395 0.263 0.225 RESID 155 (D): 3.817 -0.084 -0.150 -0.956 -0.027 0.211 RESID 156 (D): 1.217 -0.058 -0.335 -0.428 -1.611 0.811 RESID 157 (I): -1.302 -0.024 0.455 1.587 3.007 -0.194 RESID 158 (D): -3.709 0.011 -1.759 0.443 -1.752 0.355 RESID 159 (L): -3.351 0.177 0.999 -1.454 0.167 -0.577 RESID 160 (F): 4.771 -0.102 0.315 1.114 0.203 -0.514 RESID 161 (G): 0.539 ----- 0.194 0.206 ----- 0.397 RESID 162 (S): -1.171 -0.151 0.722 0.601 -0.168 0.362 RESID 163 (D): -5.270 -0.058 -1.387 -1.310 -1.194 -0.525 RESID 164 (N): 1.704 -0.031 0.842 0.828 0.499 0.401 RESID 165 (E): 6.330 0.259 -0.798 -0.352 3.128 -0.241 RESID 166 (E): 4.850 0.165 -0.410 -1.004 1.188 -0.049 RESID 167 (E): 2.749 0.112 0.000 -0.745 0.572 0.876 RESID 168 (D): 1.790 -0.093 0.889 0.961 0.706 0.669 RESID 169 (K): -3.149 0.030 0.272 -0.078 -0.261 0.529 RESID 170 (E): -0.151 0.037 -0.197 -0.665 0.542 0.347 RESID 171 (A): 1.857 0.087 0.507 -0.879 0.495 -0.854 RESID 172 (A): 1.131 0.161 0.226 -0.328 0.487 0.704 RESID 173 (Q): -1.164 0.069 -0.176 -0.656 -0.305 0.026 RESID 174 (L): 4.187 0.133 -0.085 -1.021 0.791 -0.526 RESID 175 (R): 1.117 0.027 -0.541 -0.061 0.571 -0.152 RESID 176 (E): -0.958 -0.074 -0.580 -0.051 0.142 -0.127 RESID 177 (E): 1.772 -0.100 -0.355 0.440 0.218 -0.473 RESID 178 (R): 0.975 -0.283 0.029 -0.208 0.281 0.124 RESID 179 (L): -0.678 -0.159 0.215 0.266 0.910 0.373 RESID 180 (R): 0.317 0.162 -0.402 -0.646 0.665 -0.135 RESID 181 (Q): 0.701 0.113 -0.701 -0.946 0.542 -0.297 RESID 182 (Y): -2.754 0.375 0.457 -1.225 0.289 0.362 RESID 183 (A): 4.015 0.465 -0.541 -0.286 0.208 -0.135 RESID 184 (E): 0.266 0.093 -1.691 -1.156 0.382 -0.365 RESID 185 (K): 5.369 -0.124 0.846 1.046 0.241 0.170 RESID 186 (K): 1.630 0.075 0.020 -0.398 -0.500 0.558 RESID 187 (A): -0.077 -0.097 1.203 1.462 1.418 0.487 RESID 188 (K): -1.025 -0.120 0.375 0.364 1.572 0.174 RESID 189 (K): -2.655 -0.004 -0.008 0.950 -0.420 0.072 RESID 190 (P): ----- -0.033 0.053 -0.103 0.308 ----- RESID 191 (A): -3.171 0.020 -0.563 -0.833 0.021 -0.287 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 40 Average Difference: -0.337 +/- 2.776 ppm DATA CS_STAT_INFO HA RMS: 0.151 ppm Count: 44 Average Difference: -0.038 +/- 0.148 ppm DATA CS_STAT_INFO C RMS: 0.698 ppm Count: 42 Average Difference: 0.076 +/- 0.702 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 42 Average Difference: 0.182 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 40 Average Difference: -0.350 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 40 Average Difference: -0.079 +/- 0.424 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.475 4.475 4.558 -0.083 RESID 150 (P): C 177.572 177.572 177.967 -0.395 RESID 150 (P): CA 63.520 63.520 62.883 0.637 RESID 150 (P): CB 32.192 32.192 32.136 0.056 RESID 151 (G): N 111.146 111.146 109.982 1.164 RESID 151 (G): C 174.366 174.366 175.298 -0.932 RESID 151 (G): CA 45.238 45.238 45.686 -0.448 RESID 151 (G): H 8.773 8.773 8.787 -0.014 RESID 152 (S): N 115.871 115.871 119.897 -4.026 RESID 152 (S): HA 4.518 4.518 4.367 0.151 RESID 152 (S): C 174.355 174.355 173.725 0.630 RESID 152 (S): CA 58.311 58.311 58.059 0.252 RESID 152 (S): CB 64.010 64.010 62.261 1.749 RESID 152 (S): H 8.244 8.244 8.043 0.201 RESID 153 (E): N 122.647 122.647 122.290 0.357 RESID 153 (E): HA 4.309 4.309 4.230 0.079 RESID 153 (E): C 176.497 176.497 177.219 -0.722 RESID 153 (E): CA 57.108 57.108 58.577 -1.469 RESID 153 (E): CB 29.866 29.866 30.023 -0.157 RESID 153 (E): H 8.722 8.722 8.167 0.555 RESID 154 (D): N 120.260 120.260 117.439 2.821 RESID 154 (D): HA 4.595 4.595 4.731 -0.136 RESID 154 (D): C 176.055 176.055 175.305 0.750 RESID 154 (D): CA 54.642 54.642 54.420 0.222 RESID 154 (D): CB 41.253 41.253 41.050 0.203 RESID 154 (D): H 8.261 8.261 8.504 -0.243 RESID 155 (D): N 120.395 120.395 120.684 -0.289 RESID 155 (D): HA 4.556 4.556 4.415 0.141 RESID 155 (D): C 176.137 176.137 176.932 -0.795 RESID 155 (D): CA 54.657 54.657 56.583 -1.926 RESID 155 (D): CB 41.368 41.368 41.413 -0.045 RESID 155 (D): H 8.160 8.160 7.629 0.531 RESID 156 (D): N 120.612 120.612 117.654 2.958 RESID 156 (D): HA 4.606 4.606 4.618 -0.012 RESID 156 (D): C 176.250 176.250 176.712 -0.462 RESID 156 (D): CA 54.579 54.579 55.666 -1.087 RESID 156 (D): CB 41.160 41.160 41.784 -0.624 RESID 156 (D): H 8.282 8.282 8.621 -0.339 RESID 157 (I): N 120.493 120.493 122.095 -1.602 RESID 157 (I): HA 4.100 4.100 4.193 -0.093 RESID 157 (I): C 175.970 175.970 174.251 1.719 RESID 157 (I): CA 61.583 61.583 60.980 0.603 RESID 157 (I): CB 39.023 39.023 36.985 2.038 RESID 157 (I): H 7.922 7.922 8.107 -0.185 RESID 158 (D): N 123.940 123.940 126.726 -2.786 RESID 158 (D): HA 4.580 4.580 4.858 -0.278 RESID 158 (D): C 176.389 176.389 176.156 0.233 RESID 158 (D): CA 54.353 54.353 52.896 1.457 RESID 158 (D): CB 41.060 41.060 44.395 -3.335 RESID 158 (D): H 8.370 8.370 8.097 0.273 RESID 159 (L): N 123.021 123.021 124.311 -1.290 RESID 159 (L): HA 4.186 4.186 4.653 -0.467 RESID 159 (L): C 177.473 177.473 176.168 1.305 RESID 159 (L): CA 55.464 55.464 55.001 0.464 RESID 159 (L): CB 42.252 42.252 42.687 -0.435 RESID 159 (L): H 8.096 8.096 8.710 -0.614 RESID 160 (F): N 119.552 119.552 121.312 -1.760 RESID 160 (F): HA 4.608 4.608 4.723 -0.115 RESID 160 (F): C 176.533 176.533 176.400 0.133 RESID 160 (F): CA 58.000 58.000 58.518 -0.518 RESID 160 (F): CB 39.456 39.456 41.892 -2.436 RESID 160 (F): H 8.203 8.203 8.873 -0.670 RESID 161 (G): N 110.203 110.203 108.522 1.681 RESID 161 (G): C 174.239 174.239 173.242 0.997 RESID 161 (G): CA 45.527 45.527 45.420 0.107 RESID 161 (G): H 8.252 8.252 8.662 -0.410 RESID 162 (S): N 115.612 115.612 115.154 0.458 RESID 162 (S): HA 4.484 4.484 4.729 -0.245 RESID 162 (S): C 174.400 174.400 174.142 0.258 RESID 162 (S): CA 58.337 58.337 57.183 1.154 RESID 162 (S): CB 64.000 64.000 65.059 -1.059 RESID 162 (S): H 8.264 8.264 7.940 0.324 RESID 163 (D): N 122.150 122.150 122.868 -0.718 RESID 163 (D): HA 4.613 4.613 4.541 0.072 RESID 163 (D): C 175.973 175.973 176.620 -0.647 RESID 163 (D): CA 54.519 54.519 56.223 -1.704 RESID 163 (D): CB 41.059 41.059 41.377 -0.318 RESID 163 (D): H 8.506 8.506 8.148 0.358 RESID 164 (N): N 118.768 118.768 117.503 1.265 RESID 164 (N): HA 4.708 4.708 4.661 0.047 RESID 164 (N): C 175.298 175.298 177.028 -1.730 RESID 164 (N): CA 53.462 53.462 54.231 -0.769 RESID 164 (N): CB 39.187 39.187 39.726 -0.539 RESID 164 (N): H 8.341 8.341 8.312 0.029 RESID 165 (E): N 121.525 121.525 116.883 4.642 RESID 165 (E): HA 4.244 4.244 4.036 0.208 RESID 165 (E): C 176.804 176.804 176.325 0.479 RESID 165 (E): CA 57.136 57.136 59.079 -1.943 RESID 165 (E): CB 30.211 30.211 28.093 2.118 RESID 165 (E): H 8.458 8.458 8.480 -0.022 RESID 166 (E): N 121.285 121.285 117.230 4.055 RESID 166 (E): HA 4.244 4.244 4.194 0.050 RESID 166 (E): C 176.781 176.781 177.712 -0.931 RESID 166 (E): CA 57.164 57.164 57.370 -0.206 RESID 166 (E): CB 30.407 30.407 29.592 0.815 RESID 166 (E): H 8.410 8.410 8.035 0.375 RESID 167 (E): N 122.026 122.026 120.842 1.184 RESID 167 (E): HA 4.217 4.217 4.115 0.102 RESID 167 (E): C 176.497 176.497 177.682 -1.185 RESID 167 (E): CA 57.187 57.187 58.565 -1.378 RESID 167 (E): CB 30.503 30.503 29.884 0.619 RESID 167 (E): H 8.351 8.351 8.476 -0.125 RESID 168 (D): N 121.951 121.951 120.127 1.824 RESID 168 (D): HA 4.616 4.616 4.743 -0.127 RESID 168 (D): C 176.884 176.884 176.213 0.671 RESID 168 (D): CA 54.304 54.304 54.665 -0.361 RESID 168 (D): CB 41.363 41.363 39.082 2.281 RESID 168 (D): H 8.374 8.374 8.463 -0.089 RESID 169 (K): N 123.159 123.159 121.327 1.832 RESID 169 (K): HA 4.139 4.139 3.983 0.156 RESID 169 (K): C 178.304 178.304 177.803 0.501 RESID 169 (K): CA 58.378 58.378 59.148 -0.770 RESID 169 (K): CB 32.556 32.556 32.439 0.117 RESID 169 (K): H 8.409 8.409 8.011 0.398 RESID 170 (E): N 120.488 120.488 118.801 1.687 RESID 170 (E): HA 4.139 4.139 4.096 0.043 RESID 170 (E): C 178.106 178.106 178.094 0.012 RESID 170 (E): CA 58.308 58.308 59.292 -0.984 RESID 170 (E): CB 29.525 29.525 28.169 1.355 RESID 170 (E): H 8.351 8.351 8.504 -0.153 RESID 171 (A): N 123.572 123.572 123.090 0.482 RESID 171 (A): HA 4.148 4.148 4.139 0.009 RESID 171 (A): C 180.020 180.020 179.654 0.366 RESID 171 (A): CA 54.356 54.356 54.586 -0.230 RESID 171 (A): CB 18.497 18.497 17.956 0.541 RESID 171 (A): H 8.124 8.124 8.189 -0.065 RESID 172 (A): N 121.868 121.868 121.529 0.339 RESID 172 (A): HA 4.113 4.113 3.969 0.144 RESID 172 (A): C 179.771 179.771 179.203 0.568 RESID 172 (A): CA 54.755 54.755 54.950 -0.195 RESID 172 (A): CB 18.408 18.408 18.366 0.042 RESID 172 (A): H 8.261 8.261 7.969 0.292 RESID 173 (Q): N 118.333 118.333 119.510 -1.177 RESID 173 (Q): HA 4.139 4.139 4.053 0.086 RESID 173 (Q): C 178.195 178.195 178.266 -0.071 RESID 173 (Q): CA 58.251 58.251 59.092 -0.841 RESID 173 (Q): CB 28.396 28.396 28.940 -0.544 RESID 173 (Q): H 8.105 8.105 8.005 0.100 RESID 174 (L): N 121.000 121.000 116.399 4.601 RESID 174 (L): HA 4.192 4.192 4.309 -0.117 RESID 174 (L): C 178.972 178.972 178.463 0.509 RESID 174 (L): CA 57.313 57.313 58.082 -0.769 RESID 174 (L): CB 41.732 41.732 41.148 0.584 RESID 174 (L): H 7.902 7.902 8.539 -0.637 RESID 175 (R): N 120.354 120.354 119.577 0.777 RESID 175 (R): HA 4.046 4.046 3.934 0.112 RESID 175 (R): C 178.177 178.177 178.496 -0.319 RESID 175 (R): CA 59.182 59.182 59.127 0.055 RESID 175 (R): CB 30.196 30.196 29.361 0.835 RESID 175 (R): H 8.017 8.017 7.554 0.463 RESID 176 (E): N 119.101 119.101 120.181 -1.080 RESID 176 (E): HA 4.052 4.052 4.035 0.017 RESID 176 (E): C 178.802 178.802 178.927 -0.125 RESID 176 (E): CA 59.222 59.222 59.613 -0.391 RESID 176 (E): CB 29.694 29.694 29.102 0.592 RESID 176 (E): H 8.152 8.152 7.803 0.349 RESID 177 (E): N 120.381 120.381 118.702 1.679 RESID 177 (E): HA 4.113 4.113 3.992 0.121 RESID 177 (E): C 178.559 178.559 179.195 -0.636 RESID 177 (E): CA 59.010 59.010 59.332 -0.322 RESID 177 (E): CB 29.498 29.498 29.356 0.142 RESID 177 (E): H 8.151 8.151 8.119 0.032 RESID 178 (R): N 120.072 120.072 118.848 1.224 RESID 178 (R): HA 4.098 4.098 4.184 -0.086 RESID 178 (R): C 178.709 178.709 178.784 -0.075 RESID 178 (R): CA 58.744 58.744 58.496 0.248 RESID 178 (R): CB 30.053 30.053 30.093 -0.040 RESID 178 (R): H 8.146 8.146 8.272 -0.126 RESID 179 (L): N 120.072 120.072 122.005 -1.933 RESID 179 (L): HA 4.179 4.179 4.116 0.063 RESID 179 (L): C 179.370 179.370 178.204 1.166 RESID 179 (L): CA 57.361 57.361 57.549 -0.188 RESID 179 (L): CB 41.831 41.831 41.809 0.022 RESID 179 (L): H 8.077 8.077 8.125 -0.048 RESID 180 (R): N 120.674 120.674 119.685 0.989 RESID 180 (R): HA 4.155 4.155 3.907 0.248 RESID 180 (R): C 178.207 178.207 178.180 0.027 RESID 180 (R): CA 58.602 58.602 60.049 -1.447 RESID 180 (R): CB 30.157 30.157 30.183 -0.027 RESID 180 (R): H 8.008 8.008 8.228 -0.220 RESID 181 (Q): N 118.966 118.966 118.199 0.767 RESID 181 (Q): HA 4.139 4.139 4.057 0.082 RESID 181 (Q): C 177.701 177.701 178.431 -0.730 RESID 181 (Q): CA 57.785 57.785 58.549 -0.764 RESID 181 (Q): CB 28.721 28.721 27.581 1.140 RESID 181 (Q): H 8.136 8.136 8.025 0.111 RESID 182 (Y): N 120.072 120.072 122.260 -2.188 RESID 182 (Y): HA 4.417 4.417 4.118 0.299 RESID 182 (Y): C 176.843 176.843 177.311 -0.468 RESID 182 (Y): CA 59.480 59.480 61.545 -2.065 RESID 182 (Y): CB 38.383 38.383 38.580 -0.197 RESID 182 (Y): H 8.099 8.099 7.907 0.192 RESID 183 (A): N 123.052 123.052 120.307 2.745 RESID 183 (A): HA 4.164 4.164 3.962 0.202 RESID 183 (A): C 179.081 179.081 179.768 -0.687 RESID 183 (A): CA 53.922 53.922 54.801 -0.879 RESID 183 (A): CB 18.804 18.804 18.203 0.601 RESID 183 (A): H 8.037 8.037 8.150 -0.113 RESID 184 (E): N 118.966 118.966 117.891 1.075 RESID 184 (E): HA 4.156 4.156 4.051 0.105 RESID 184 (E): C 177.572 177.572 178.397 -0.825 RESID 184 (E): CA 57.776 57.776 59.080 -1.304 RESID 184 (E): CB 30.150 30.150 29.842 0.308 RESID 184 (E): H 8.136 8.136 8.237 -0.101 RESID 185 (K): N 120.744 120.744 117.606 3.138 RESID 185 (K): HA 4.189 4.189 4.170 0.019 RESID 185 (K): C 177.477 177.477 177.409 0.068 RESID 185 (K): CA 57.414 57.414 58.249 -0.835 RESID 185 (K): CB 32.608 32.608 33.647 -1.039 RESID 185 (K): H 8.023 8.023 8.019 0.004 RESID 186 (K): N 120.744 120.744 117.825 2.919 RESID 186 (K): HA 4.194 4.194 4.399 -0.205 RESID 186 (K): C 176.657 176.657 174.308 2.349 RESID 186 (K): CA 56.410 56.410 55.471 0.939 RESID 186 (K): CB 32.657 32.657 33.343 -0.686 RESID 186 (K): H 8.012 8.012 7.611 0.401 RESID 187 (A): N 123.690 123.690 125.923 -2.233 RESID 187 (A): HA 4.281 4.281 4.135 0.146 RESID 187 (A): C 177.645 177.645 177.448 0.197 RESID 187 (A): CA 52.582 52.582 53.085 -0.503 RESID 187 (A): CB 19.211 19.211 19.754 -0.543 RESID 187 (A): H 7.979 7.979 8.334 -0.355 RESID 188 (K): N 120.485 120.485 120.009 0.476 RESID 188 (K): HA 4.265 4.265 4.423 -0.158 RESID 188 (K): C 176.389 176.389 175.437 0.952 RESID 188 (K): CA 56.275 56.275 55.914 0.361 RESID 188 (K): CB 33.110 33.110 32.086 1.024 RESID 188 (K): H 8.086 8.086 8.379 -0.293 RESID 189 (K): N 124.374 124.374 121.617 2.757 RESID 189 (K): HA 4.595 4.595 4.614 -0.019 RESID 189 (K): C 174.474 174.474 174.682 -0.208 RESID 189 (K): CA 54.310 54.310 54.571 -0.260 RESID 189 (K): CB 32.584 32.584 32.800 -0.216 RESID 189 (K): H 8.282 8.282 7.818 0.464 RESID 190 (P): HA 4.375 4.375 4.515 -0.140 RESID 190 (P): C 176.336 176.336 176.243 0.093 RESID 190 (P): CA 63.022 63.022 62.599 0.423 RESID 190 (P): CB 32.209 32.209 32.569 -0.360 RESID 191 (A): N 125.222 125.222 127.297 -2.075 RESID 191 (A): HA 4.343 4.343 4.436 -0.093 RESID 191 (A): C 176.606 176.606 176.907 -0.301 RESID 191 (A): CA 52.358 52.358 51.835 0.523 RESID 191 (A): CB 19.169 19.169 18.438 0.731 RESID 191 (A): H 8.379 8.379 8.414 -0.035 N HA C CA CB H RESID 151 (G): 1.164 ----- -0.932 -0.448 ----- -0.014 RESID 152 (S): -4.026 0.151 0.630 0.252 1.749 0.201 RESID 153 (E): 0.357 0.079 -0.722 -1.469 -0.157 0.555 RESID 154 (D): 2.821 -0.136 0.750 0.222 0.203 -0.243 RESID 155 (D): -0.289 0.141 -0.795 -1.926 -0.045 0.531 RESID 156 (D): 2.958 -0.012 -0.462 -1.087 -0.624 -0.339 RESID 157 (I): -1.602 -0.093 1.719 0.603 2.038 -0.185 RESID 158 (D): -2.786 -0.278 0.233 1.457 -3.335 0.273 RESID 159 (L): -1.290 -0.467 1.305 0.464 -0.435 -0.614 RESID 160 (F): -1.760 -0.115 0.133 -0.518 -2.436 -0.670 RESID 161 (G): 1.681 ----- 0.997 0.107 ----- -0.410 RESID 162 (S): 0.458 -0.245 0.258 1.154 -1.059 0.324 RESID 163 (D): -0.718 0.072 -0.647 -1.704 -0.318 0.358 RESID 164 (N): 1.265 0.047 -1.730 -0.769 -0.539 0.029 RESID 165 (E): 4.642 0.208 0.479 -1.943 2.118 -0.022 RESID 166 (E): 4.055 0.050 -0.931 -0.206 0.815 0.375 RESID 167 (E): 1.184 0.102 -1.185 -1.378 0.619 -0.125 RESID 168 (D): 1.824 -0.127 0.671 -0.361 2.281 -0.089 RESID 169 (K): 1.832 0.156 0.501 -0.770 0.117 0.398 RESID 170 (E): 1.687 0.043 0.012 -0.984 1.355 -0.153 RESID 171 (A): 0.482 0.009 0.366 -0.230 0.541 -0.065 RESID 172 (A): 0.339 0.144 0.568 -0.195 0.042 0.292 RESID 173 (Q): -1.177 0.086 -0.071 -0.841 -0.544 0.100 RESID 174 (L): 4.601 -0.117 0.509 -0.769 0.584 -0.637 RESID 175 (R): 0.777 0.112 -0.319 0.055 0.835 0.463 RESID 176 (E): -1.080 0.017 -0.125 -0.391 0.592 0.349 RESID 177 (E): 1.679 0.121 -0.636 -0.322 0.142 0.032 RESID 178 (R): 1.224 -0.086 -0.075 0.248 -0.040 -0.126 RESID 179 (L): -1.933 0.063 1.166 -0.188 0.022 -0.048 RESID 180 (R): 0.989 0.248 0.027 -1.447 -0.027 -0.220 RESID 181 (Q): 0.767 0.082 -0.730 -0.764 1.140 0.111 RESID 182 (Y): -2.188 0.299 -0.468 -2.065 -0.197 0.192 RESID 183 (A): 2.745 0.202 -0.687 -0.879 0.601 -0.113 RESID 184 (E): 1.075 0.105 -0.825 -1.304 0.308 -0.101 RESID 185 (K): 3.138 0.019 0.068 -0.835 -1.039 0.004 RESID 186 (K): 2.919 -0.205 2.349 0.939 -0.686 0.401 RESID 187 (A): -2.233 0.146 0.197 -0.503 -0.543 -0.355 RESID 188 (K): 0.476 -0.158 0.952 0.361 1.024 -0.293 RESID 189 (K): 2.757 -0.019 -0.208 -0.260 -0.216 0.464 RESID 190 (P): ----- -0.140 0.093 0.423 -0.360 ----- RESID 191 (A): -2.075 -0.093 -0.301 0.523 0.731 -0.035 DATA CS_STAT_INFO N RMS: 2.162 ppm Count: 40 Average Difference: -0.668 +/- 2.082 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 44 Average Difference: -0.018 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.800 ppm Count: 42 Average Difference: -0.041 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 42 Average Difference: 0.407 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 40 Average Difference: -0.133 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 40 Average Difference: -0.015 +/- 0.322 ppm