For BMRB entry 25806: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 205 (S): CA 58.498 58.498 58.285 0.213 RESID 205 (S): CB 64.088 64.088 65.010 -0.922 RESID 206 (F): N 121.596 121.596 122.992 -1.396 RESID 206 (F): HA 4.787 4.787 4.240 0.547 RESID 206 (F): C 175.282 175.282 174.637 0.645 RESID 206 (F): CA 57.711 57.711 58.558 -0.847 RESID 206 (F): CB 40.139 40.139 39.039 1.100 RESID 206 (F): H 8.414 8.414 8.805 -0.391 RESID 207 (T): N 116.011 116.011 118.939 -2.928 RESID 207 (T): HA 4.442 4.442 4.416 0.026 RESID 207 (T): C 174.188 174.188 174.128 0.060 RESID 207 (T): CA 61.309 61.309 61.921 -0.612 RESID 207 (T): CB 70.503 70.503 69.495 1.008 RESID 207 (T): H 8.233 8.233 7.833 0.400 RESID 208 (M): N 121.915 121.915 121.083 0.832 RESID 208 (M): HA 4.475 4.475 4.576 -0.101 RESID 208 (M): C 175.595 175.595 174.490 1.105 RESID 208 (M): CA 55.865 55.865 53.828 2.037 RESID 208 (M): CB 32.987 32.987 33.945 -0.958 RESID 208 (M): H 8.474 8.474 7.545 0.929 RESID 209 (N): N 119.024 119.024 119.361 -0.337 RESID 209 (N): HA 4.773 4.773 4.487 0.286 RESID 209 (N): C 175.125 175.125 175.736 -0.611 RESID 209 (N): CA 53.389 53.389 53.052 0.337 RESID 209 (N): CB 39.165 39.165 39.138 0.027 RESID 209 (N): H 8.274 8.274 8.342 -0.068 RESID 210 (D): N 119.941 119.941 117.587 2.354 RESID 210 (D): HA 4.553 4.553 4.419 0.134 RESID 210 (D): C 177.325 177.325 177.400 -0.075 RESID 210 (D): CA 56.169 56.169 56.816 -0.647 RESID 210 (D): CB 41.255 41.255 40.370 0.885 RESID 210 (D): H 8.262 8.262 8.757 -0.495 RESID 211 (T): N 115.882 115.882 115.729 0.153 RESID 211 (T): HA 4.107 4.107 4.253 -0.146 RESID 211 (T): C 175.855 175.855 176.826 -0.971 RESID 211 (T): CA 65.947 65.947 66.684 -0.737 RESID 211 (T): CB 68.808 68.808 68.583 0.225 RESID 211 (T): H 8.320 8.320 8.073 0.247 RESID 212 (T): N 115.754 115.754 118.207 -2.453 RESID 212 (T): HA 4.004 4.004 4.027 -0.023 RESID 212 (T): C 177.310 177.310 176.250 1.060 RESID 212 (T): CA 66.199 66.199 66.440 -0.241 RESID 212 (T): CB 68.580 68.580 68.352 0.228 RESID 212 (T): H 8.216 8.216 7.741 0.475 RESID 213 (V): N 123.471 123.471 119.947 3.524 RESID 213 (V): HA 3.654 3.654 3.565 0.089 RESID 213 (V): C 177.157 177.157 177.833 -0.676 RESID 213 (V): CA 66.937 66.937 65.683 1.253 RESID 213 (V): CB 31.552 31.552 30.953 0.599 RESID 213 (V): H 8.090 8.090 7.193 0.897 RESID 214 (W): N 119.814 119.814 118.378 1.436 RESID 214 (W): HA 4.421 4.421 4.491 -0.070 RESID 214 (W): C 178.622 178.622 178.446 0.176 RESID 214 (W): CA 60.857 60.857 59.868 0.989 RESID 214 (W): CB 29.477 29.477 29.343 0.134 RESID 214 (W): H 7.966 7.966 7.722 0.244 RESID 215 (I): N 118.030 118.030 121.237 -3.207 RESID 215 (I): HA 3.735 3.735 3.592 0.143 RESID 215 (I): C 177.589 177.589 177.971 -0.382 RESID 215 (I): CA 65.310 65.310 64.927 0.383 RESID 215 (I): CB 37.811 37.811 37.507 0.304 RESID 215 (I): H 8.388 8.388 7.556 0.832 RESID 216 (S): N 116.314 116.314 115.456 0.858 RESID 216 (S): HA 4.083 4.083 4.168 -0.085 RESID 216 (S): C 175.835 175.835 176.826 -0.991 RESID 216 (S): CA 63.777 63.777 62.398 1.379 RESID 216 (S): CB 62.965 62.965 62.927 0.038 RESID 216 (S): H 8.010 8.010 8.247 -0.237 RESID 217 (V): N 120.711 120.711 121.192 -0.481 RESID 217 (V): HA 3.577 3.577 3.852 -0.275 RESID 217 (V): C 178.640 178.640 177.106 1.534 RESID 217 (V): CA 66.870 66.870 65.205 1.665 RESID 217 (V): CB 31.611 31.611 31.484 0.127 RESID 217 (V): H 8.381 8.381 7.156 1.225 RESID 218 (A): N 125.445 125.445 123.079 2.366 RESID 218 (A): HA 4.003 4.003 4.078 -0.075 RESID 218 (A): C 178.882 178.882 179.888 -1.006 RESID 218 (A): CA 56.052 56.052 55.416 0.635 RESID 218 (A): CB 18.212 18.212 18.068 0.144 RESID 218 (A): H 8.565 8.565 8.030 0.535 RESID 219 (V): N 116.767 116.767 118.128 -1.361 RESID 219 (V): HA 3.555 3.555 3.584 -0.029 RESID 219 (V): C 177.632 177.632 177.922 -0.290 RESID 219 (V): CA 67.308 67.308 66.201 1.107 RESID 219 (V): CB 31.411 31.411 31.610 -0.199 RESID 219 (V): H 8.575 8.575 7.614 0.961 RESID 220 (L): N 118.644 118.644 119.847 -1.203 RESID 220 (L): HA 3.973 3.973 3.843 0.130 RESID 220 (L): C 178.641 178.641 178.972 -0.331 RESID 220 (L): CA 58.527 58.527 58.117 0.410 RESID 220 (L): CB 41.914 41.914 40.912 1.002 RESID 220 (L): H 8.434 8.434 7.359 1.075 RESID 221 (S): N 114.238 114.238 114.169 0.069 RESID 221 (S): HA 4.026 4.026 4.089 -0.063 RESID 221 (S): C 175.620 175.620 176.290 -0.670 RESID 221 (S): CA 63.606 63.606 61.966 1.640 RESID 221 (S): CB 62.966 62.966 62.937 0.029 RESID 221 (S): H 8.478 8.478 7.979 0.499 RESID 222 (A): N 124.323 124.323 123.316 1.007 RESID 222 (A): HA 3.967 3.967 4.182 -0.215 RESID 222 (A): C 178.799 178.799 179.651 -0.852 RESID 222 (A): CA 55.796 55.796 54.702 1.094 RESID 222 (A): CB 18.003 18.003 18.203 -0.199 RESID 222 (A): H 8.160 8.160 7.457 0.703 RESID 223 (V): N 116.763 116.763 120.265 -3.502 RESID 223 (V): HA 3.534 3.534 3.665 -0.131 RESID 223 (V): C 177.402 177.402 177.934 -0.532 RESID 223 (V): CA 67.393 67.393 66.636 0.756 RESID 223 (V): CB 31.317 31.317 31.578 -0.261 RESID 223 (V): H 8.274 8.274 8.083 0.191 RESID 224 (I): N 118.686 118.686 117.156 1.530 RESID 224 (I): HA 3.633 3.633 3.813 -0.180 RESID 224 (I): C 177.422 177.422 177.629 -0.207 RESID 224 (I): CA 65.827 65.827 64.823 1.004 RESID 224 (I): CB 37.301 37.301 37.036 0.265 RESID 224 (I): H 8.375 8.375 8.307 0.068 RESID 225 (C): N 116.617 116.617 118.172 -1.555 RESID 225 (C): HA 4.018 4.018 4.113 -0.095 RESID 225 (C): C 176.120 176.120 176.900 -0.780 RESID 225 (C): CA 65.013 65.013 63.235 1.778 RESID 225 (C): CB 26.856 26.856 27.116 -0.261 RESID 225 (C): H 8.202 8.202 7.505 0.697 RESID 226 (L): N 118.552 118.552 121.479 -2.927 RESID 226 (L): HA 4.016 4.016 3.943 0.073 RESID 226 (L): C 177.990 177.990 178.547 -0.557 RESID 226 (L): CA 58.559 58.559 58.284 0.275 RESID 226 (L): CB 41.749 41.749 42.189 -0.440 RESID 226 (L): H 8.210 8.210 7.612 0.598 RESID 227 (I): N 118.243 118.243 117.560 0.683 RESID 227 (I): HA 3.824 3.824 3.898 -0.074 RESID 227 (I): C 177.429 177.429 177.889 -0.460 RESID 227 (I): CA 65.849 65.849 65.362 0.487 RESID 227 (I): CB 37.542 37.542 37.532 0.010 RESID 227 (I): H 8.233 8.233 7.950 0.283 RESID 228 (I): N 118.904 118.904 119.484 -0.580 RESID 228 (I): HA 3.696 3.696 3.699 -0.003 RESID 228 (I): C 177.269 177.269 177.644 -0.375 RESID 228 (I): CA 66.225 66.225 65.172 1.053 RESID 228 (I): CB 37.450 37.450 37.540 -0.090 RESID 228 (I): H 8.161 8.161 7.561 0.600 RESID 229 (V): N 118.028 118.028 118.580 -0.552 RESID 229 (V): HA 3.573 3.573 3.592 -0.019 RESID 229 (V): C 177.312 177.312 178.412 -1.100 RESID 229 (V): CA 67.509 67.509 65.647 1.862 RESID 229 (V): CB 31.319 31.319 31.405 -0.086 RESID 229 (V): H 8.366 8.366 7.423 0.943 RESID 230 (W): N 120.511 120.511 120.060 0.451 RESID 230 (W): HA 4.294 4.294 4.446 -0.152 RESID 230 (W): C 177.236 177.236 178.648 -1.412 RESID 230 (W): CA 60.793 60.793 60.276 0.517 RESID 230 (W): CB 29.170 29.170 28.907 0.263 RESID 230 (W): H 8.618 8.618 7.649 0.969 RESID 231 (A): N 119.679 119.679 121.120 -1.441 RESID 231 (A): HA 3.742 3.742 4.258 -0.516 RESID 231 (A): C 179.679 179.679 177.862 1.817 RESID 231 (A): CA 55.559 55.559 54.605 0.954 RESID 231 (A): CB 18.475 18.475 18.277 0.198 RESID 231 (A): H 8.728 8.728 8.561 0.167 RESID 232 (V): N 115.974 115.974 114.639 1.335 RESID 232 (V): HA 3.733 3.733 4.228 -0.495 RESID 232 (V): C 178.103 178.103 175.369 2.734 RESID 232 (V): CA 66.138 66.138 62.318 3.821 RESID 232 (V): CB 31.855 31.855 32.943 -1.088 RESID 232 (V): H 8.453 8.453 7.251 1.202 RESID 233 (A): N 122.331 122.331 121.866 0.465 RESID 233 (A): HA 4.175 4.175 4.731 -0.556 RESID 233 (A): C 179.434 179.434 177.721 1.713 RESID 233 (A): CA 54.989 54.989 52.918 2.071 RESID 233 (A): CB 18.603 18.603 20.301 -1.698 RESID 233 (A): H 8.472 8.472 7.905 0.567 RESID 234 (L): N 116.926 116.926 117.523 -0.597 RESID 234 (L): HA 4.178 4.178 4.574 -0.396 RESID 234 (L): C 179.118 179.118 177.562 1.556 RESID 234 (L): CA 57.066 57.066 56.008 1.058 RESID 234 (L): CB 42.156 42.156 42.683 -0.527 RESID 234 (L): H 8.208 8.208 8.156 0.052 RESID 235 (K): N 117.891 117.891 120.130 -2.239 RESID 235 (K): HA 4.188 4.188 4.462 -0.274 RESID 235 (K): C 178.315 178.315 176.324 1.991 RESID 235 (K): CA 57.085 57.085 55.307 1.778 RESID 235 (K): CB 32.014 32.014 33.122 -1.108 RESID 235 (K): H 7.857 7.857 7.927 -0.070 RESID 236 (G): N 107.369 107.369 107.384 -0.015 RESID 236 (G): C 174.493 174.493 174.336 0.157 RESID 236 (G): CA 46.354 46.354 45.206 1.148 RESID 236 (G): H 8.243 8.243 8.034 0.209 RESID 237 (Y): N 119.546 119.546 116.740 2.806 RESID 237 (Y): HA 4.501 4.501 4.430 0.071 RESID 237 (Y): C 175.646 175.646 175.275 0.371 RESID 237 (Y): CA 58.961 58.961 59.459 -0.498 RESID 237 (Y): CB 39.006 39.006 38.690 0.316 RESID 237 (Y): H 8.029 8.029 8.285 -0.256 RESID 238 (S): N 115.132 115.132 112.635 2.497 RESID 238 (S): HA 4.472 4.472 4.341 0.131 RESID 238 (S): C 174.318 174.318 173.243 1.075 RESID 238 (S): CA 58.619 58.619 58.078 0.541 RESID 238 (S): CB 63.959 63.959 63.246 0.713 RESID 238 (S): H 7.946 7.946 6.800 1.146 RESID 239 (M): N 121.579 121.579 122.947 -1.368 RESID 239 (M): HA 4.493 4.493 4.511 -0.018 RESID 239 (M): C 175.102 175.102 175.180 -0.078 RESID 239 (M): CA 56.084 56.084 54.173 1.911 RESID 239 (M): CB 33.566 33.566 33.563 0.003 RESID 239 (M): H 8.194 8.194 7.243 0.951 N HA C CA CB H RESID 206 (F): -1.396 0.547 0.645 -0.847 1.100 -0.391 RESID 207 (T): -2.928 0.026 0.060 -0.612 1.008 0.400 RESID 208 (M): 0.832 -0.101 1.105 2.037 -0.958 0.929 RESID 209 (N): -0.337 0.286 -0.611 0.337 0.027 -0.068 RESID 210 (D): 2.354 0.134 -0.075 -0.647 0.885 -0.495 RESID 211 (T): 0.153 -0.146 -0.971 -0.737 0.225 0.247 RESID 212 (T): -2.453 -0.023 1.060 -0.241 0.228 0.475 RESID 213 (V): 3.524 0.089 -0.676 1.253 0.599 0.897 RESID 214 (W): 1.436 -0.070 0.176 0.989 0.134 0.244 RESID 215 (I): -3.207 0.143 -0.382 0.383 0.304 0.832 RESID 216 (S): 0.858 -0.085 -0.991 1.379 0.038 -0.237 RESID 217 (V): -0.481 -0.275 1.534 1.665 0.127 1.225 RESID 218 (A): 2.366 -0.075 -1.006 0.635 0.144 0.535 RESID 219 (V): -1.361 -0.029 -0.290 1.107 -0.199 0.961 RESID 220 (L): -1.203 0.130 -0.331 0.410 1.002 1.075 RESID 221 (S): 0.069 -0.063 -0.670 1.640 0.029 0.499 RESID 222 (A): 1.007 -0.215 -0.852 1.094 -0.199 0.703 RESID 223 (V): -3.502 -0.131 -0.532 0.756 -0.261 0.191 RESID 224 (I): 1.530 -0.180 -0.207 1.004 0.265 0.068 RESID 225 (C): -1.555 -0.095 -0.780 1.778 -0.261 0.697 RESID 226 (L): -2.927 0.073 -0.557 0.275 -0.440 0.598 RESID 227 (I): 0.683 -0.074 -0.460 0.487 0.010 0.283 RESID 228 (I): -0.580 -0.003 -0.375 1.053 -0.090 0.600 RESID 229 (V): -0.552 -0.019 -1.100 1.862 -0.086 0.943 RESID 230 (W): 0.451 -0.152 -1.412 0.517 0.263 0.969 RESID 231 (A): -1.441 -0.516 1.817 0.954 0.198 0.167 RESID 232 (V): 1.335 -0.495 2.734 3.821 -1.088 1.202 RESID 233 (A): 0.465 -0.556 1.713 2.071 -1.698 0.567 RESID 234 (L): -0.597 -0.396 1.556 1.058 -0.527 0.052 RESID 235 (K): -2.239 -0.274 1.991 1.778 -1.108 -0.070 RESID 236 (G): -0.015 ----- 0.157 1.148 ----- 0.209 RESID 237 (Y): 2.806 0.071 0.371 -0.498 0.316 -0.256 RESID 238 (S): 2.497 0.131 1.075 0.541 0.713 1.146 RESID 239 (M): -1.368 -0.018 -0.078 1.911 0.003 0.951 DATA CS_STAT_INFO N RMS: 1.806 ppm Count: 34 Average Difference: 0.170 +/- 1.825 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 35 Average Difference: 0.066 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 34 Average Difference: -0.107 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 35 Average Difference: -0.874 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 0.623 ppm Count: 34 Average Difference: 0.006 +/- 0.632 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 34 Average Difference: -0.475 +/- 0.478 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 205 (S): CA 58.498 58.498 58.080 0.418 RESID 205 (S): CB 64.088 64.088 63.100 0.988 RESID 206 (F): N 121.596 121.596 119.734 1.862 RESID 206 (F): HA 4.787 4.787 4.628 0.159 RESID 206 (F): C 175.282 175.282 176.177 -0.895 RESID 206 (F): CA 57.711 57.711 57.642 0.069 RESID 206 (F): CB 40.139 40.139 39.458 0.681 RESID 206 (F): H 8.414 8.414 7.790 0.624 RESID 207 (T): N 116.011 116.011 115.649 0.362 RESID 207 (T): HA 4.442 4.442 4.085 0.357 RESID 207 (T): C 174.188 174.188 174.565 -0.377 RESID 207 (T): CA 61.309 61.309 62.872 -1.563 RESID 207 (T): CB 70.503 70.503 68.974 1.529 RESID 207 (T): H 8.233 8.233 8.587 -0.354 RESID 208 (M): N 121.915 121.915 126.973 -5.058 RESID 208 (M): HA 4.475 4.475 4.397 0.078 RESID 208 (M): C 175.595 175.595 174.785 0.810 RESID 208 (M): CA 55.865 55.865 54.789 1.076 RESID 208 (M): CB 32.987 32.987 30.876 2.111 RESID 208 (M): H 8.474 8.474 8.554 -0.080 RESID 209 (N): N 119.024 119.024 121.821 -2.797 RESID 209 (N): HA 4.773 4.773 4.679 0.094 RESID 209 (N): C 175.125 175.125 175.589 -0.464 RESID 209 (N): CA 53.389 53.389 54.233 -0.844 RESID 209 (N): CB 39.165 39.165 39.283 -0.118 RESID 209 (N): H 8.274 8.274 8.240 0.034 RESID 210 (D): N 119.941 119.941 121.091 -1.150 RESID 210 (D): HA 4.553 4.553 4.506 0.047 RESID 210 (D): C 177.325 177.325 177.741 -0.416 RESID 210 (D): CA 56.169 56.169 56.342 -0.173 RESID 210 (D): CB 41.255 41.255 40.657 0.598 RESID 210 (D): H 8.262 8.262 8.671 -0.409 RESID 211 (T): N 115.882 115.882 116.809 -0.927 RESID 211 (T): HA 4.107 4.107 4.140 -0.033 RESID 211 (T): C 175.855 175.855 176.462 -0.607 RESID 211 (T): CA 65.947 65.947 66.680 -0.733 RESID 211 (T): CB 68.808 68.808 68.857 -0.049 RESID 211 (T): H 8.320 8.320 7.884 0.436 RESID 212 (T): N 115.754 115.754 118.008 -2.254 RESID 212 (T): HA 4.004 4.004 4.022 -0.018 RESID 212 (T): C 177.310 177.310 175.886 1.424 RESID 212 (T): CA 66.199 66.199 66.758 -0.560 RESID 212 (T): CB 68.580 68.580 68.234 0.346 RESID 212 (T): H 8.216 8.216 7.852 0.364 RESID 213 (V): N 123.471 123.471 120.709 2.762 RESID 213 (V): HA 3.654 3.654 3.602 0.052 RESID 213 (V): C 177.157 177.157 177.695 -0.538 RESID 213 (V): CA 66.937 66.937 65.876 1.061 RESID 213 (V): CB 31.552 31.552 30.857 0.695 RESID 213 (V): H 8.090 8.090 7.433 0.657 RESID 214 (W): N 119.814 119.814 119.133 0.681 RESID 214 (W): HA 4.421 4.421 4.411 0.010 RESID 214 (W): C 178.622 178.622 178.799 -0.177 RESID 214 (W): CA 60.857 60.857 60.521 0.336 RESID 214 (W): CB 29.477 29.477 28.901 0.575 RESID 214 (W): H 7.966 7.966 7.826 0.140 RESID 215 (I): N 118.030 118.030 120.365 -2.335 RESID 215 (I): HA 3.735 3.735 3.611 0.124 RESID 215 (I): C 177.589 177.589 178.062 -0.473 RESID 215 (I): CA 65.310 65.310 64.810 0.500 RESID 215 (I): CB 37.811 37.811 37.498 0.313 RESID 215 (I): H 8.388 8.388 7.574 0.814 RESID 216 (S): N 116.314 116.314 115.467 0.847 RESID 216 (S): HA 4.083 4.083 4.203 -0.120 RESID 216 (S): C 175.835 175.835 176.601 -0.766 RESID 216 (S): CA 63.777 63.777 61.824 1.953 RESID 216 (S): CB 62.965 62.965 62.745 0.221 RESID 216 (S): H 8.010 8.010 8.121 -0.111 RESID 217 (V): N 120.711 120.711 120.937 -0.226 RESID 217 (V): HA 3.577 3.577 3.816 -0.239 RESID 217 (V): C 178.640 178.640 177.222 1.418 RESID 217 (V): CA 66.870 66.870 65.225 1.645 RESID 217 (V): CB 31.611 31.611 31.611 -0.000 RESID 217 (V): H 8.381 8.381 7.152 1.229 RESID 218 (A): N 125.445 125.445 123.322 2.123 RESID 218 (A): HA 4.003 4.003 4.109 -0.106 RESID 218 (A): C 178.882 178.882 179.741 -0.859 RESID 218 (A): CA 56.052 56.052 55.172 0.880 RESID 218 (A): CB 18.212 18.212 18.216 -0.004 RESID 218 (A): H 8.565 8.565 8.001 0.564 RESID 219 (V): N 116.767 116.767 118.150 -1.383 RESID 219 (V): HA 3.555 3.555 3.579 -0.024 RESID 219 (V): C 177.632 177.632 177.933 -0.301 RESID 219 (V): CA 67.308 67.308 66.189 1.119 RESID 219 (V): CB 31.411 31.411 31.597 -0.186 RESID 219 (V): H 8.575 8.575 7.608 0.967 RESID 220 (L): N 118.644 118.644 120.181 -1.537 RESID 220 (L): HA 3.973 3.973 3.846 0.127 RESID 220 (L): C 178.641 178.641 179.072 -0.431 RESID 220 (L): CA 58.527 58.527 58.123 0.404 RESID 220 (L): CB 41.914 41.914 40.881 1.033 RESID 220 (L): H 8.434 8.434 7.323 1.111 RESID 221 (S): N 114.238 114.238 114.652 -0.414 RESID 221 (S): HA 4.026 4.026 4.135 -0.109 RESID 221 (S): C 175.620 175.620 176.472 -0.852 RESID 221 (S): CA 63.606 63.606 61.755 1.851 RESID 221 (S): CB 62.966 62.966 62.273 0.693 RESID 221 (S): H 8.478 8.478 7.953 0.525 RESID 222 (A): N 124.323 124.323 123.725 0.598 RESID 222 (A): HA 3.967 3.967 4.206 -0.239 RESID 222 (A): C 178.799 178.799 179.553 -0.754 RESID 222 (A): CA 55.796 55.796 54.562 1.234 RESID 222 (A): CB 18.003 18.003 18.282 -0.279 RESID 222 (A): H 8.160 8.160 7.348 0.812 RESID 223 (V): N 116.763 116.763 120.148 -3.385 RESID 223 (V): HA 3.534 3.534 3.576 -0.042 RESID 223 (V): C 177.402 177.402 177.781 -0.379 RESID 223 (V): CA 67.393 67.393 66.841 0.552 RESID 223 (V): CB 31.317 31.317 31.858 -0.541 RESID 223 (V): H 8.274 8.274 8.052 0.222 RESID 224 (I): N 118.686 118.686 117.631 1.055 RESID 224 (I): HA 3.633 3.633 3.823 -0.190 RESID 224 (I): C 177.422 177.422 177.512 -0.090 RESID 224 (I): CA 65.827 65.827 64.983 0.844 RESID 224 (I): CB 37.301 37.301 37.232 0.069 RESID 224 (I): H 8.375 8.375 8.256 0.119 RESID 225 (C): N 116.617 116.617 118.930 -2.313 RESID 225 (C): HA 4.018 4.018 4.252 -0.234 RESID 225 (C): C 176.120 176.120 176.815 -0.695 RESID 225 (C): CA 65.013 65.013 61.996 3.017 RESID 225 (C): CB 26.856 26.856 26.452 0.404 RESID 225 (C): H 8.202 8.202 7.359 0.843 RESID 226 (L): N 118.552 118.552 121.741 -3.189 RESID 226 (L): HA 4.016 4.016 3.956 0.060 RESID 226 (L): C 177.990 177.990 179.064 -1.074 RESID 226 (L): CA 58.559 58.559 58.703 -0.144 RESID 226 (L): CB 41.749 41.749 42.102 -0.353 RESID 226 (L): H 8.210 8.210 7.612 0.598 RESID 227 (I): N 118.243 118.243 117.346 0.897 RESID 227 (I): HA 3.824 3.824 3.882 -0.058 RESID 227 (I): C 177.429 177.429 177.955 -0.526 RESID 227 (I): CA 65.849 65.849 65.349 0.500 RESID 227 (I): CB 37.542 37.542 37.550 -0.007 RESID 227 (I): H 8.233 8.233 8.122 0.111 RESID 228 (I): N 118.904 118.904 119.841 -0.937 RESID 228 (I): HA 3.696 3.696 3.715 -0.019 RESID 228 (I): C 177.269 177.269 178.003 -0.734 RESID 228 (I): CA 66.225 66.225 65.261 0.964 RESID 228 (I): CB 37.450 37.450 37.497 -0.047 RESID 228 (I): H 8.161 8.161 7.662 0.499 RESID 229 (V): N 118.028 118.028 118.799 -0.771 RESID 229 (V): HA 3.573 3.573 3.605 -0.032 RESID 229 (V): C 177.312 177.312 178.571 -1.259 RESID 229 (V): CA 67.509 67.509 66.024 1.485 RESID 229 (V): CB 31.319 31.319 30.820 0.499 RESID 229 (V): H 8.366 8.366 7.434 0.932 RESID 230 (W): N 120.511 120.511 120.591 -0.080 RESID 230 (W): HA 4.294 4.294 4.424 -0.130 RESID 230 (W): C 177.236 177.236 177.896 -0.660 RESID 230 (W): CA 60.793 60.793 60.434 0.359 RESID 230 (W): CB 29.170 29.170 28.983 0.187 RESID 230 (W): H 8.618 8.618 7.639 0.979 RESID 231 (A): N 119.679 119.679 119.342 0.337 RESID 231 (A): HA 3.742 3.742 4.238 -0.496 RESID 231 (A): C 179.679 179.679 178.153 1.526 RESID 231 (A): CA 55.559 55.559 54.589 0.970 RESID 231 (A): CB 18.475 18.475 18.442 0.033 RESID 231 (A): H 8.728 8.728 8.436 0.292 RESID 232 (V): N 115.974 115.974 115.106 0.868 RESID 232 (V): HA 3.733 3.733 4.254 -0.521 RESID 232 (V): C 178.103 178.103 175.124 2.979 RESID 232 (V): CA 66.138 66.138 62.474 3.664 RESID 232 (V): CB 31.855 31.855 32.904 -1.049 RESID 232 (V): H 8.453 8.453 7.260 1.193 RESID 233 (A): N 122.331 122.331 122.112 0.219 RESID 233 (A): HA 4.175 4.175 4.815 -0.640 RESID 233 (A): C 179.434 179.434 177.761 1.673 RESID 233 (A): CA 54.989 54.989 53.135 1.854 RESID 233 (A): CB 18.603 18.603 19.865 -1.262 RESID 233 (A): H 8.472 8.472 7.787 0.685 RESID 234 (L): N 116.926 116.926 117.543 -0.617 RESID 234 (L): HA 4.178 4.178 4.536 -0.358 RESID 234 (L): C 179.118 179.118 177.606 1.512 RESID 234 (L): CA 57.066 57.066 56.138 0.928 RESID 234 (L): CB 42.156 42.156 42.540 -0.384 RESID 234 (L): H 8.208 8.208 8.204 0.004 RESID 235 (K): N 117.891 117.891 120.234 -2.343 RESID 235 (K): HA 4.188 4.188 4.442 -0.254 RESID 235 (K): C 178.315 178.315 176.389 1.926 RESID 235 (K): CA 57.085 57.085 55.536 1.549 RESID 235 (K): CB 32.014 32.014 33.388 -1.374 RESID 235 (K): H 7.857 7.857 7.940 -0.083 RESID 236 (G): N 107.369 107.369 107.547 -0.178 RESID 236 (G): C 174.493 174.493 174.319 0.174 RESID 236 (G): CA 46.354 46.354 45.101 1.253 RESID 236 (G): H 8.243 8.243 7.933 0.310 RESID 237 (Y): N 119.546 119.546 117.329 2.217 RESID 237 (Y): HA 4.501 4.501 4.382 0.119 RESID 237 (Y): C 175.646 175.646 175.035 0.611 RESID 237 (Y): CA 58.961 58.961 59.374 -0.413 RESID 237 (Y): CB 39.006 39.006 38.727 0.279 RESID 237 (Y): H 8.029 8.029 8.331 -0.302 RESID 238 (S): N 115.132 115.132 113.541 1.591 RESID 238 (S): HA 4.472 4.472 4.291 0.181 RESID 238 (S): C 174.318 174.318 173.233 1.085 RESID 238 (S): CA 58.619 58.619 58.113 0.506 RESID 238 (S): CB 63.959 63.959 62.985 0.974 RESID 238 (S): H 7.946 7.946 7.074 0.872 RESID 239 (M): N 121.579 121.579 123.831 -2.252 RESID 239 (M): HA 4.493 4.493 4.574 -0.081 RESID 239 (M): C 175.102 175.102 175.338 -0.236 RESID 239 (M): CA 56.084 56.084 54.749 1.335 RESID 239 (M): CB 33.566 33.566 35.066 -1.500 RESID 239 (M): H 8.194 8.194 7.540 0.654 N HA C CA CB H RESID 206 (F): 1.862 0.159 -0.895 0.069 0.681 0.624 RESID 207 (T): 0.362 0.357 -0.377 -1.563 1.529 -0.354 RESID 208 (M): -5.058 0.078 0.810 1.076 2.111 -0.080 RESID 209 (N): -2.797 0.094 -0.464 -0.844 -0.118 0.034 RESID 210 (D): -1.150 0.047 -0.416 -0.173 0.598 -0.409 RESID 211 (T): -0.927 -0.033 -0.607 -0.733 -0.049 0.436 RESID 212 (T): -2.254 -0.018 1.424 -0.560 0.346 0.364 RESID 213 (V): 2.762 0.052 -0.538 1.061 0.695 0.657 RESID 214 (W): 0.681 0.010 -0.177 0.336 0.575 0.140 RESID 215 (I): -2.335 0.124 -0.473 0.500 0.313 0.814 RESID 216 (S): 0.847 -0.120 -0.766 1.953 0.221 -0.111 RESID 217 (V): -0.226 -0.239 1.418 1.645 -0.000 1.229 RESID 218 (A): 2.123 -0.106 -0.859 0.880 -0.004 0.564 RESID 219 (V): -1.383 -0.024 -0.301 1.119 -0.186 0.967 RESID 220 (L): -1.537 0.127 -0.431 0.404 1.033 1.111 RESID 221 (S): -0.414 -0.109 -0.852 1.851 0.693 0.525 RESID 222 (A): 0.598 -0.239 -0.754 1.234 -0.279 0.812 RESID 223 (V): -3.385 -0.042 -0.379 0.552 -0.541 0.222 RESID 224 (I): 1.055 -0.190 -0.090 0.844 0.069 0.119 RESID 225 (C): -2.313 -0.234 -0.695 3.017 0.404 0.843 RESID 226 (L): -3.189 0.060 -1.074 -0.144 -0.353 0.598 RESID 227 (I): 0.897 -0.058 -0.526 0.500 -0.007 0.111 RESID 228 (I): -0.937 -0.019 -0.734 0.964 -0.047 0.499 RESID 229 (V): -0.771 -0.032 -1.259 1.485 0.499 0.932 RESID 230 (W): -0.080 -0.130 -0.660 0.359 0.187 0.979 RESID 231 (A): 0.337 -0.496 1.526 0.970 0.033 0.292 RESID 232 (V): 0.868 -0.521 2.979 3.664 -1.049 1.193 RESID 233 (A): 0.219 -0.640 1.673 1.854 -1.262 0.685 RESID 234 (L): -0.617 -0.358 1.512 0.928 -0.384 0.004 RESID 235 (K): -2.343 -0.254 1.926 1.549 -1.374 -0.083 RESID 236 (G): -0.178 ----- 0.174 1.253 ----- 0.310 RESID 237 (Y): 2.217 0.119 0.611 -0.413 0.279 -0.302 RESID 238 (S): 1.591 0.181 1.085 0.506 0.974 0.872 RESID 239 (M): -2.252 -0.081 -0.236 1.335 -1.500 0.654 DATA CS_STAT_INFO N RMS: 1.860 ppm Count: 34 Average Difference: 0.521 +/- 1.812 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 35 Average Difference: 0.073 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 34 Average Difference: -0.046 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 35 Average Difference: -0.797 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 0.771 ppm Count: 34 Average Difference: -0.149 +/- 0.768 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 34 Average Difference: -0.449 +/- 0.454 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 205 (S): CA 58.498 58.498 57.228 1.270 RESID 205 (S): CB 64.088 64.088 64.755 -0.667 RESID 206 (F): N 121.596 121.596 119.349 2.247 RESID 206 (F): HA 4.787 4.787 4.869 -0.082 RESID 206 (F): C 175.282 175.282 175.083 0.199 RESID 206 (F): CA 57.711 57.711 58.232 -0.521 RESID 206 (F): CB 40.139 40.139 39.958 0.181 RESID 206 (F): H 8.414 8.414 8.718 -0.304 RESID 207 (T): N 116.011 116.011 114.035 1.976 RESID 207 (T): HA 4.442 4.442 4.471 -0.029 RESID 207 (T): C 174.188 174.188 175.305 -1.117 RESID 207 (T): CA 61.309 61.309 62.406 -1.097 RESID 207 (T): CB 70.503 70.503 70.719 -0.215 RESID 207 (T): H 8.233 8.233 8.034 0.199 RESID 208 (M): N 121.915 121.915 118.516 3.399 RESID 208 (M): HA 4.475 4.475 4.533 -0.058 RESID 208 (M): C 175.595 175.595 175.112 0.483 RESID 208 (M): CA 55.865 55.865 56.048 -0.183 RESID 208 (M): CB 32.987 32.987 33.859 -0.872 RESID 208 (M): H 8.474 8.474 7.962 0.512 RESID 209 (N): N 119.024 119.024 115.800 3.224 RESID 209 (N): HA 4.773 4.773 4.663 0.110 RESID 209 (N): C 175.125 175.125 173.836 1.289 RESID 209 (N): CA 53.389 53.389 53.669 -0.280 RESID 209 (N): CB 39.165 39.165 39.452 -0.287 RESID 209 (N): H 8.274 8.274 8.171 0.103 RESID 210 (D): N 119.941 119.941 117.824 2.117 RESID 210 (D): HA 4.553 4.553 4.922 -0.369 RESID 210 (D): C 177.325 177.325 176.451 0.874 RESID 210 (D): CA 56.169 56.169 54.114 2.055 RESID 210 (D): CB 41.255 41.255 41.948 -0.693 RESID 210 (D): H 8.262 8.262 8.481 -0.219 RESID 211 (T): N 115.882 115.882 116.395 -0.513 RESID 211 (T): HA 4.107 4.107 4.324 -0.217 RESID 211 (T): C 175.855 175.855 176.661 -0.806 RESID 211 (T): CA 65.947 65.947 65.805 0.143 RESID 211 (T): CB 68.808 68.808 68.781 0.027 RESID 211 (T): H 8.320 8.320 8.121 0.199 RESID 212 (T): N 115.754 115.754 117.318 -1.564 RESID 212 (T): HA 4.004 4.004 4.114 -0.110 RESID 212 (T): C 177.310 177.310 176.215 1.095 RESID 212 (T): CA 66.199 66.199 65.968 0.231 RESID 212 (T): CB 68.580 68.580 67.906 0.674 RESID 212 (T): H 8.216 8.216 8.386 -0.170 RESID 213 (V): N 123.471 123.471 120.673 2.798 RESID 213 (V): HA 3.654 3.654 3.661 -0.007 RESID 213 (V): C 177.157 177.157 177.612 -0.455 RESID 213 (V): CA 66.937 66.937 66.237 0.700 RESID 213 (V): CB 31.552 31.552 31.079 0.473 RESID 213 (V): H 8.090 8.090 7.313 0.777 RESID 214 (W): N 119.814 119.814 118.435 1.379 RESID 214 (W): HA 4.421 4.421 4.528 -0.107 RESID 214 (W): C 178.622 178.622 178.568 0.054 RESID 214 (W): CA 60.857 60.857 60.363 0.494 RESID 214 (W): CB 29.477 29.477 29.326 0.151 RESID 214 (W): H 7.966 7.966 7.963 0.003 RESID 215 (I): N 118.030 118.030 120.682 -2.652 RESID 215 (I): HA 3.735 3.735 3.625 0.110 RESID 215 (I): C 177.589 177.589 178.045 -0.456 RESID 215 (I): CA 65.310 65.310 64.761 0.549 RESID 215 (I): CB 37.811 37.811 37.555 0.256 RESID 215 (I): H 8.388 8.388 7.512 0.876 RESID 216 (S): N 116.314 116.314 115.050 1.264 RESID 216 (S): HA 4.083 4.083 4.218 -0.135 RESID 216 (S): C 175.835 175.835 176.884 -1.049 RESID 216 (S): CA 63.777 63.777 61.665 2.112 RESID 216 (S): CB 62.965 62.965 62.737 0.228 RESID 216 (S): H 8.010 8.010 8.109 -0.099 RESID 217 (V): N 120.711 120.711 120.984 -0.273 RESID 217 (V): HA 3.577 3.577 3.757 -0.180 RESID 217 (V): C 178.640 178.640 177.133 1.507 RESID 217 (V): CA 66.870 66.870 65.481 1.389 RESID 217 (V): CB 31.611 31.611 31.579 0.032 RESID 217 (V): H 8.381 8.381 7.389 0.992 RESID 218 (A): N 125.445 125.445 123.158 2.287 RESID 218 (A): HA 4.003 4.003 4.094 -0.091 RESID 218 (A): C 178.882 178.882 179.606 -0.724 RESID 218 (A): CA 56.052 56.052 55.212 0.839 RESID 218 (A): CB 18.212 18.212 18.360 -0.148 RESID 218 (A): H 8.565 8.565 7.943 0.622 RESID 219 (V): N 116.767 116.767 118.088 -1.321 RESID 219 (V): HA 3.555 3.555 3.718 -0.163 RESID 219 (V): C 177.632 177.632 177.971 -0.339 RESID 219 (V): CA 67.308 67.308 65.835 1.473 RESID 219 (V): CB 31.411 31.411 30.943 0.468 RESID 219 (V): H 8.575 8.575 7.597 0.978 RESID 220 (L): N 118.644 118.644 120.332 -1.688 RESID 220 (L): HA 3.973 3.973 3.833 0.140 RESID 220 (L): C 178.641 178.641 179.156 -0.515 RESID 220 (L): CA 58.527 58.527 58.417 0.110 RESID 220 (L): CB 41.914 41.914 40.781 1.133 RESID 220 (L): H 8.434 8.434 7.422 1.012 RESID 221 (S): N 114.238 114.238 114.413 -0.175 RESID 221 (S): HA 4.026 4.026 4.113 -0.087 RESID 221 (S): C 175.620 175.620 176.660 -1.040 RESID 221 (S): CA 63.606 63.606 62.047 1.560 RESID 221 (S): CB 62.966 62.966 62.668 0.298 RESID 221 (S): H 8.478 8.478 7.983 0.495 RESID 222 (A): N 124.323 124.323 123.830 0.493 RESID 222 (A): HA 3.967 3.967 4.194 -0.227 RESID 222 (A): C 178.799 178.799 179.701 -0.902 RESID 222 (A): CA 55.796 55.796 54.674 1.122 RESID 222 (A): CB 18.003 18.003 18.254 -0.251 RESID 222 (A): H 8.160 8.160 7.478 0.682 RESID 223 (V): N 116.763 116.763 120.238 -3.475 RESID 223 (V): HA 3.534 3.534 3.659 -0.125 RESID 223 (V): C 177.402 177.402 177.939 -0.537 RESID 223 (V): CA 67.393 67.393 66.694 0.700 RESID 223 (V): CB 31.317 31.317 31.583 -0.266 RESID 223 (V): H 8.274 8.274 8.092 0.182 RESID 224 (I): N 118.686 118.686 117.275 1.411 RESID 224 (I): HA 3.633 3.633 3.823 -0.190 RESID 224 (I): C 177.422 177.422 177.670 -0.248 RESID 224 (I): CA 65.827 65.827 64.955 0.872 RESID 224 (I): CB 37.301 37.301 37.050 0.251 RESID 224 (I): H 8.375 8.375 8.278 0.097 RESID 225 (C): N 116.617 116.617 118.137 -1.520 RESID 225 (C): HA 4.018 4.018 4.223 -0.205 RESID 225 (C): C 176.120 176.120 176.806 -0.686 RESID 225 (C): CA 65.013 65.013 62.582 2.431 RESID 225 (C): CB 26.856 26.856 26.046 0.810 RESID 225 (C): H 8.202 8.202 7.646 0.556 RESID 226 (L): N 118.552 118.552 121.445 -2.893 RESID 226 (L): HA 4.016 4.016 4.002 0.014 RESID 226 (L): C 177.990 177.990 178.682 -0.692 RESID 226 (L): CA 58.559 58.559 58.213 0.346 RESID 226 (L): CB 41.749 41.749 42.184 -0.435 RESID 226 (L): H 8.210 8.210 7.602 0.608 RESID 227 (I): N 118.243 118.243 117.682 0.561 RESID 227 (I): HA 3.824 3.824 3.910 -0.086 RESID 227 (I): C 177.429 177.429 177.846 -0.417 RESID 227 (I): CA 65.849 65.849 65.400 0.449 RESID 227 (I): CB 37.542 37.542 37.556 -0.014 RESID 227 (I): H 8.233 8.233 7.982 0.251 RESID 228 (I): N 118.904 118.904 119.861 -0.957 RESID 228 (I): HA 3.696 3.696 3.673 0.023 RESID 228 (I): C 177.269 177.269 178.058 -0.789 RESID 228 (I): CA 66.225 66.225 65.196 1.029 RESID 228 (I): CB 37.450 37.450 37.435 0.015 RESID 228 (I): H 8.161 8.161 7.578 0.583 RESID 229 (V): N 118.028 118.028 119.236 -1.208 RESID 229 (V): HA 3.573 3.573 3.549 0.024 RESID 229 (V): C 177.312 177.312 178.435 -1.123 RESID 229 (V): CA 67.509 67.509 65.925 1.584 RESID 229 (V): CB 31.319 31.319 31.283 0.036 RESID 229 (V): H 8.366 8.366 7.355 1.011 RESID 230 (W): N 120.511 120.511 120.289 0.222 RESID 230 (W): HA 4.294 4.294 4.426 -0.132 RESID 230 (W): C 177.236 177.236 177.965 -0.729 RESID 230 (W): CA 60.793 60.793 60.318 0.475 RESID 230 (W): CB 29.170 29.170 29.185 -0.015 RESID 230 (W): H 8.618 8.618 7.557 1.061 RESID 231 (A): N 119.679 119.679 119.453 0.226 RESID 231 (A): HA 3.742 3.742 4.229 -0.487 RESID 231 (A): C 179.679 179.679 178.282 1.397 RESID 231 (A): CA 55.559 55.559 54.572 0.987 RESID 231 (A): CB 18.475 18.475 18.600 -0.125 RESID 231 (A): H 8.728 8.728 8.517 0.211 RESID 232 (V): N 115.974 115.974 114.926 1.048 RESID 232 (V): HA 3.733 3.733 4.294 -0.561 RESID 232 (V): C 178.103 178.103 175.770 2.333 RESID 232 (V): CA 66.138 66.138 62.171 3.967 RESID 232 (V): CB 31.855 31.855 32.655 -0.800 RESID 232 (V): H 8.453 8.453 7.296 1.157 RESID 233 (A): N 122.331 122.331 121.949 0.382 RESID 233 (A): HA 4.175 4.175 4.705 -0.530 RESID 233 (A): C 179.434 179.434 177.736 1.698 RESID 233 (A): CA 54.989 54.989 52.938 2.051 RESID 233 (A): CB 18.603 18.603 20.409 -1.806 RESID 233 (A): H 8.472 8.472 7.804 0.668 RESID 234 (L): N 116.926 116.926 117.557 -0.631 RESID 234 (L): HA 4.178 4.178 4.489 -0.311 RESID 234 (L): C 179.118 179.118 177.609 1.509 RESID 234 (L): CA 57.066 57.066 55.978 1.088 RESID 234 (L): CB 42.156 42.156 42.722 -0.566 RESID 234 (L): H 8.208 8.208 8.039 0.169 RESID 235 (K): N 117.891 117.891 119.979 -2.088 RESID 235 (K): HA 4.188 4.188 4.476 -0.287 RESID 235 (K): C 178.315 178.315 176.520 1.795 RESID 235 (K): CA 57.085 57.085 55.605 1.480 RESID 235 (K): CB 32.014 32.014 33.068 -1.054 RESID 235 (K): H 7.857 7.857 7.950 -0.093 RESID 236 (G): N 107.369 107.369 107.843 -0.474 RESID 236 (G): C 174.493 174.493 174.820 -0.327 RESID 236 (G): CA 46.354 46.354 45.732 0.622 RESID 236 (G): H 8.243 8.243 8.114 0.129 RESID 237 (Y): N 119.546 119.546 120.369 -0.823 RESID 237 (Y): HA 4.501 4.501 4.339 0.162 RESID 237 (Y): C 175.646 175.646 176.123 -0.477 RESID 237 (Y): CA 58.961 58.961 56.454 2.507 RESID 237 (Y): CB 39.006 39.006 38.193 0.813 RESID 237 (Y): H 8.029 8.029 8.403 -0.374 RESID 238 (S): N 115.132 115.132 116.112 -0.980 RESID 238 (S): HA 4.472 4.472 4.017 0.455 RESID 238 (S): C 174.318 174.318 174.665 -0.347 RESID 238 (S): CA 58.619 58.619 59.494 -0.875 RESID 238 (S): CB 63.959 63.959 62.607 1.352 RESID 238 (S): H 7.946 7.946 8.050 -0.104 RESID 239 (M): N 121.579 121.579 121.120 0.459 RESID 239 (M): HA 4.493 4.493 4.588 -0.095 RESID 239 (M): C 175.102 175.102 175.676 -0.574 RESID 239 (M): CA 56.084 56.084 54.628 1.456 RESID 239 (M): CB 33.566 33.566 33.240 0.326 RESID 239 (M): H 8.194 8.194 7.599 0.595 N HA C CA CB H RESID 206 (F): 2.247 -0.082 0.199 -0.521 0.181 -0.304 RESID 207 (T): 1.976 -0.029 -1.117 -1.097 -0.215 0.199 RESID 208 (M): 3.399 -0.058 0.483 -0.183 -0.872 0.512 RESID 209 (N): 3.224 0.110 1.289 -0.280 -0.287 0.103 RESID 210 (D): 2.117 -0.369 0.874 2.055 -0.693 -0.219 RESID 211 (T): -0.513 -0.217 -0.806 0.143 0.027 0.199 RESID 212 (T): -1.564 -0.110 1.095 0.231 0.674 -0.170 RESID 213 (V): 2.798 -0.007 -0.455 0.700 0.473 0.777 RESID 214 (W): 1.379 -0.107 0.054 0.494 0.151 0.003 RESID 215 (I): -2.652 0.110 -0.456 0.549 0.256 0.876 RESID 216 (S): 1.264 -0.135 -1.049 2.112 0.228 -0.099 RESID 217 (V): -0.273 -0.180 1.507 1.389 0.032 0.992 RESID 218 (A): 2.287 -0.091 -0.724 0.839 -0.148 0.622 RESID 219 (V): -1.321 -0.163 -0.339 1.473 0.468 0.978 RESID 220 (L): -1.688 0.140 -0.515 0.110 1.133 1.012 RESID 221 (S): -0.175 -0.087 -1.040 1.560 0.298 0.495 RESID 222 (A): 0.493 -0.227 -0.902 1.122 -0.251 0.682 RESID 223 (V): -3.475 -0.125 -0.537 0.700 -0.266 0.182 RESID 224 (I): 1.411 -0.190 -0.248 0.872 0.251 0.097 RESID 225 (C): -1.520 -0.205 -0.686 2.431 0.810 0.556 RESID 226 (L): -2.893 0.014 -0.692 0.346 -0.435 0.608 RESID 227 (I): 0.561 -0.086 -0.417 0.449 -0.014 0.251 RESID 228 (I): -0.957 0.023 -0.789 1.029 0.015 0.583 RESID 229 (V): -1.208 0.024 -1.123 1.584 0.036 1.011 RESID 230 (W): 0.222 -0.132 -0.729 0.475 -0.015 1.061 RESID 231 (A): 0.226 -0.487 1.397 0.987 -0.125 0.211 RESID 232 (V): 1.048 -0.561 2.333 3.967 -0.800 1.157 RESID 233 (A): 0.382 -0.530 1.698 2.051 -1.806 0.668 RESID 234 (L): -0.631 -0.311 1.509 1.088 -0.566 0.169 RESID 235 (K): -2.088 -0.287 1.795 1.480 -1.054 -0.093 RESID 236 (G): -0.474 ----- -0.327 0.622 ----- 0.129 RESID 237 (Y): -0.823 0.162 -0.477 2.507 0.813 -0.374 RESID 238 (S): -0.980 0.455 -0.347 -0.875 1.352 -0.104 RESID 239 (M): 0.459 -0.095 -0.574 1.456 0.326 0.595 DATA CS_STAT_INFO N RMS: 1.734 ppm Count: 34 Average Difference: -0.066 +/- 1.759 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 35 Average Difference: 0.115 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 34 Average Difference: 0.003 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.380 ppm Count: 35 Average Difference: -0.947 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 0.625 ppm Count: 34 Average Difference: 0.020 +/- 0.634 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 34 Average Difference: -0.393 +/- 0.439 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 205 (S): CA 58.498 58.498 57.402 1.096 RESID 205 (S): CB 64.088 64.088 63.374 0.714 RESID 206 (F): N 121.596 121.596 123.193 -1.597 RESID 206 (F): HA 4.787 4.787 4.484 0.303 RESID 206 (F): C 175.282 175.282 175.562 -0.280 RESID 206 (F): CA 57.711 57.711 57.721 -0.010 RESID 206 (F): CB 40.139 40.139 38.988 1.151 RESID 206 (F): H 8.414 8.414 8.536 -0.122 RESID 207 (T): N 116.011 116.011 110.267 5.744 RESID 207 (T): HA 4.442 4.442 3.938 0.504 RESID 207 (T): C 174.188 174.188 173.986 0.202 RESID 207 (T): CA 61.309 61.309 62.302 -0.993 RESID 207 (T): CB 70.503 70.503 67.939 2.563 RESID 207 (T): H 8.233 8.233 7.718 0.515 RESID 208 (M): N 121.915 121.915 120.744 1.171 RESID 208 (M): HA 4.475 4.475 4.541 -0.066 RESID 208 (M): C 175.595 175.595 175.113 0.482 RESID 208 (M): CA 55.865 55.865 56.268 -0.403 RESID 208 (M): CB 32.987 32.987 33.652 -0.665 RESID 208 (M): H 8.474 8.474 7.933 0.541 RESID 209 (N): N 119.024 119.024 121.229 -2.205 RESID 209 (N): HA 4.773 4.773 4.999 -0.226 RESID 209 (N): C 175.125 175.125 174.217 0.908 RESID 209 (N): CA 53.389 53.389 52.457 0.932 RESID 209 (N): CB 39.165 39.165 40.834 -1.669 RESID 209 (N): H 8.274 8.274 8.512 -0.238 RESID 210 (D): N 119.941 119.941 123.481 -3.540 RESID 210 (D): HA 4.553 4.553 4.628 -0.075 RESID 210 (D): C 177.325 177.325 175.959 1.366 RESID 210 (D): CA 56.169 56.169 55.420 0.749 RESID 210 (D): CB 41.255 41.255 40.215 1.040 RESID 210 (D): H 8.262 8.262 8.736 -0.474 RESID 211 (T): N 115.882 115.882 118.358 -2.476 RESID 211 (T): HA 4.107 4.107 4.592 -0.485 RESID 211 (T): C 175.855 175.855 176.495 -0.640 RESID 211 (T): CA 65.947 65.947 64.869 1.078 RESID 211 (T): CB 68.808 68.808 69.585 -0.778 RESID 211 (T): H 8.320 8.320 8.008 0.312 RESID 212 (T): N 115.754 115.754 118.910 -3.156 RESID 212 (T): HA 4.004 4.004 4.093 -0.089 RESID 212 (T): C 177.310 177.310 175.982 1.328 RESID 212 (T): CA 66.199 66.199 66.500 -0.301 RESID 212 (T): CB 68.580 68.580 68.399 0.181 RESID 212 (T): H 8.216 8.216 8.650 -0.434 RESID 213 (V): N 123.471 123.471 120.261 3.210 RESID 213 (V): HA 3.654 3.654 3.652 0.002 RESID 213 (V): C 177.157 177.157 177.499 -0.342 RESID 213 (V): CA 66.937 66.937 66.156 0.781 RESID 213 (V): CB 31.552 31.552 31.230 0.322 RESID 213 (V): H 8.090 8.090 8.019 0.071 RESID 214 (W): N 119.814 119.814 118.571 1.243 RESID 214 (W): HA 4.421 4.421 4.517 -0.096 RESID 214 (W): C 178.622 178.622 178.557 0.065 RESID 214 (W): CA 60.857 60.857 60.020 0.837 RESID 214 (W): CB 29.477 29.477 29.534 -0.057 RESID 214 (W): H 7.966 7.966 7.845 0.121 RESID 215 (I): N 118.030 118.030 121.001 -2.971 RESID 215 (I): HA 3.735 3.735 3.584 0.151 RESID 215 (I): C 177.589 177.589 177.808 -0.219 RESID 215 (I): CA 65.310 65.310 64.701 0.609 RESID 215 (I): CB 37.811 37.811 37.617 0.195 RESID 215 (I): H 8.388 8.388 7.820 0.568 RESID 216 (S): N 116.314 116.314 115.034 1.280 RESID 216 (S): HA 4.083 4.083 4.173 -0.090 RESID 216 (S): C 175.835 175.835 176.912 -1.077 RESID 216 (S): CA 63.777 63.777 61.918 1.859 RESID 216 (S): CB 62.965 62.965 63.027 -0.062 RESID 216 (S): H 8.010 8.010 7.867 0.143 RESID 217 (V): N 120.711 120.711 120.785 -0.074 RESID 217 (V): HA 3.577 3.577 3.870 -0.293 RESID 217 (V): C 178.640 178.640 177.486 1.154 RESID 217 (V): CA 66.870 66.870 64.546 2.324 RESID 217 (V): CB 31.611 31.611 31.211 0.400 RESID 217 (V): H 8.381 8.381 7.243 1.138 RESID 218 (A): N 125.445 125.445 123.547 1.898 RESID 218 (A): HA 4.003 4.003 4.088 -0.085 RESID 218 (A): C 178.882 178.882 179.786 -0.904 RESID 218 (A): CA 56.052 56.052 55.299 0.753 RESID 218 (A): CB 18.212 18.212 18.327 -0.115 RESID 218 (A): H 8.565 8.565 8.221 0.344 RESID 219 (V): N 116.767 116.767 118.237 -1.470 RESID 219 (V): HA 3.555 3.555 3.690 -0.135 RESID 219 (V): C 177.632 177.632 177.632 0.000 RESID 219 (V): CA 67.308 67.308 66.433 0.875 RESID 219 (V): CB 31.411 31.411 31.446 -0.035 RESID 219 (V): H 8.575 8.575 7.596 0.979 RESID 220 (L): N 118.644 118.644 120.640 -1.996 RESID 220 (L): HA 3.973 3.973 3.853 0.120 RESID 220 (L): C 178.641 178.641 179.008 -0.367 RESID 220 (L): CA 58.527 58.527 58.383 0.144 RESID 220 (L): CB 41.914 41.914 40.792 1.122 RESID 220 (L): H 8.434 8.434 7.287 1.147 RESID 221 (S): N 114.238 114.238 114.723 -0.485 RESID 221 (S): HA 4.026 4.026 4.116 -0.090 RESID 221 (S): C 175.620 175.620 176.703 -1.083 RESID 221 (S): CA 63.606 63.606 61.806 1.800 RESID 221 (S): CB 62.966 62.966 62.245 0.721 RESID 221 (S): H 8.478 8.478 8.034 0.444 RESID 222 (A): N 124.323 124.323 123.810 0.513 RESID 222 (A): HA 3.967 3.967 4.163 -0.196 RESID 222 (A): C 178.799 178.799 179.580 -0.781 RESID 222 (A): CA 55.796 55.796 54.834 0.962 RESID 222 (A): CB 18.003 18.003 18.309 -0.306 RESID 222 (A): H 8.160 8.160 7.276 0.884 RESID 223 (V): N 116.763 116.763 120.064 -3.301 RESID 223 (V): HA 3.534 3.534 3.658 -0.124 RESID 223 (V): C 177.402 177.402 178.032 -0.630 RESID 223 (V): CA 67.393 67.393 66.801 0.592 RESID 223 (V): CB 31.317 31.317 31.645 -0.328 RESID 223 (V): H 8.274 8.274 8.156 0.118 RESID 224 (I): N 118.686 118.686 117.086 1.600 RESID 224 (I): HA 3.633 3.633 3.822 -0.189 RESID 224 (I): C 177.422 177.422 177.511 -0.089 RESID 224 (I): CA 65.827 65.827 64.775 1.052 RESID 224 (I): CB 37.301 37.301 37.181 0.120 RESID 224 (I): H 8.375 8.375 8.378 -0.003 RESID 225 (C): N 116.617 116.617 119.172 -2.555 RESID 225 (C): HA 4.018 4.018 4.131 -0.113 RESID 225 (C): C 176.120 176.120 176.624 -0.504 RESID 225 (C): CA 65.013 65.013 63.513 1.500 RESID 225 (C): CB 26.856 26.856 27.330 -0.474 RESID 225 (C): H 8.202 8.202 7.424 0.778 RESID 226 (L): N 118.552 118.552 121.454 -2.902 RESID 226 (L): HA 4.016 4.016 3.899 0.117 RESID 226 (L): C 177.990 177.990 178.858 -0.868 RESID 226 (L): CA 58.559 58.559 58.740 -0.181 RESID 226 (L): CB 41.749 41.749 42.062 -0.313 RESID 226 (L): H 8.210 8.210 7.830 0.380 RESID 227 (I): N 118.243 118.243 117.045 1.198 RESID 227 (I): HA 3.824 3.824 3.943 -0.119 RESID 227 (I): C 177.429 177.429 177.875 -0.446 RESID 227 (I): CA 65.849 65.849 65.323 0.526 RESID 227 (I): CB 37.542 37.542 37.584 -0.042 RESID 227 (I): H 8.233 8.233 7.663 0.570 RESID 228 (I): N 118.904 118.904 120.143 -1.239 RESID 228 (I): HA 3.696 3.696 3.731 -0.035 RESID 228 (I): C 177.269 177.269 178.126 -0.857 RESID 228 (I): CA 66.225 66.225 65.233 0.992 RESID 228 (I): CB 37.450 37.450 37.362 0.088 RESID 228 (I): H 8.161 8.161 7.598 0.563 RESID 229 (V): N 118.028 118.028 118.762 -0.734 RESID 229 (V): HA 3.573 3.573 3.601 -0.028 RESID 229 (V): C 177.312 177.312 178.302 -0.990 RESID 229 (V): CA 67.509 67.509 66.167 1.342 RESID 229 (V): CB 31.319 31.319 30.823 0.496 RESID 229 (V): H 8.366 8.366 7.215 1.151 RESID 230 (W): N 120.511 120.511 120.300 0.211 RESID 230 (W): HA 4.294 4.294 4.446 -0.152 RESID 230 (W): C 177.236 177.236 177.888 -0.652 RESID 230 (W): CA 60.793 60.793 60.322 0.471 RESID 230 (W): CB 29.170 29.170 29.113 0.057 RESID 230 (W): H 8.618 8.618 7.527 1.091 RESID 231 (A): N 119.679 119.679 119.750 -0.071 RESID 231 (A): HA 3.742 3.742 4.261 -0.519 RESID 231 (A): C 179.679 179.679 178.541 1.138 RESID 231 (A): CA 55.559 55.559 54.535 1.024 RESID 231 (A): CB 18.475 18.475 18.564 -0.090 RESID 231 (A): H 8.728 8.728 8.486 0.242 RESID 232 (V): N 115.974 115.974 114.170 1.804 RESID 232 (V): HA 3.733 3.733 4.247 -0.514 RESID 232 (V): C 178.103 178.103 175.123 2.980 RESID 232 (V): CA 66.138 66.138 62.119 4.019 RESID 232 (V): CB 31.855 31.855 32.731 -0.876 RESID 232 (V): H 8.453 8.453 7.497 0.956 RESID 233 (A): N 122.331 122.331 121.931 0.400 RESID 233 (A): HA 4.175 4.175 4.623 -0.448 RESID 233 (A): C 179.434 179.434 177.636 1.798 RESID 233 (A): CA 54.989 54.989 53.579 1.410 RESID 233 (A): CB 18.603 18.603 19.913 -1.310 RESID 233 (A): H 8.472 8.472 7.740 0.732 RESID 234 (L): N 116.926 116.926 118.036 -1.110 RESID 234 (L): HA 4.178 4.178 4.465 -0.287 RESID 234 (L): C 179.118 179.118 177.529 1.589 RESID 234 (L): CA 57.066 57.066 55.745 1.321 RESID 234 (L): CB 42.156 42.156 42.584 -0.428 RESID 234 (L): H 8.208 8.208 8.116 0.092 RESID 235 (K): N 117.891 117.891 120.113 -2.222 RESID 235 (K): HA 4.188 4.188 4.522 -0.334 RESID 235 (K): C 178.315 178.315 177.355 0.960 RESID 235 (K): CA 57.085 57.085 56.830 0.255 RESID 235 (K): CB 32.014 32.014 33.352 -1.338 RESID 235 (K): H 7.857 7.857 8.052 -0.195 RESID 236 (G): N 107.369 107.369 108.743 -1.374 RESID 236 (G): C 174.493 174.493 174.473 0.020 RESID 236 (G): CA 46.354 46.354 45.060 1.294 RESID 236 (G): H 8.243 8.243 8.147 0.096 RESID 237 (Y): N 119.546 119.546 120.836 -1.290 RESID 237 (Y): HA 4.501 4.501 4.157 0.344 RESID 237 (Y): C 175.646 175.646 176.326 -0.680 RESID 237 (Y): CA 58.961 58.961 58.244 0.717 RESID 237 (Y): CB 39.006 39.006 37.401 1.605 RESID 237 (Y): H 8.029 8.029 8.258 -0.229 RESID 238 (S): N 115.132 115.132 114.929 0.203 RESID 238 (S): HA 4.472 4.472 4.190 0.282 RESID 238 (S): C 174.318 174.318 174.882 -0.564 RESID 238 (S): CA 58.619 58.619 59.712 -1.093 RESID 238 (S): CB 63.959 63.959 62.778 1.181 RESID 238 (S): H 7.946 7.946 7.833 0.113 RESID 239 (M): N 121.579 121.579 121.864 -0.285 RESID 239 (M): HA 4.493 4.493 4.557 -0.064 RESID 239 (M): C 175.102 175.102 175.566 -0.464 RESID 239 (M): CA 56.084 56.084 54.488 1.596 RESID 239 (M): CB 33.566 33.566 32.770 0.796 RESID 239 (M): H 8.194 8.194 7.434 0.759 N HA C CA CB H RESID 206 (F): -1.597 0.303 -0.280 -0.010 1.151 -0.122 RESID 207 (T): 5.744 0.504 0.202 -0.993 2.563 0.515 RESID 208 (M): 1.171 -0.066 0.482 -0.403 -0.665 0.541 RESID 209 (N): -2.205 -0.226 0.908 0.932 -1.669 -0.238 RESID 210 (D): -3.540 -0.075 1.366 0.749 1.040 -0.474 RESID 211 (T): -2.476 -0.485 -0.640 1.078 -0.778 0.312 RESID 212 (T): -3.156 -0.089 1.328 -0.301 0.181 -0.434 RESID 213 (V): 3.210 0.002 -0.342 0.781 0.322 0.071 RESID 214 (W): 1.243 -0.096 0.065 0.837 -0.057 0.121 RESID 215 (I): -2.971 0.151 -0.219 0.609 0.195 0.568 RESID 216 (S): 1.280 -0.090 -1.077 1.859 -0.062 0.143 RESID 217 (V): -0.074 -0.293 1.154 2.324 0.400 1.138 RESID 218 (A): 1.898 -0.085 -0.904 0.753 -0.115 0.344 RESID 219 (V): -1.470 -0.135 0.000 0.875 -0.035 0.979 RESID 220 (L): -1.996 0.120 -0.367 0.144 1.122 1.147 RESID 221 (S): -0.485 -0.090 -1.083 1.800 0.721 0.444 RESID 222 (A): 0.513 -0.196 -0.781 0.962 -0.306 0.884 RESID 223 (V): -3.301 -0.124 -0.630 0.592 -0.328 0.118 RESID 224 (I): 1.600 -0.189 -0.089 1.052 0.120 -0.003 RESID 225 (C): -2.555 -0.113 -0.504 1.500 -0.474 0.778 RESID 226 (L): -2.902 0.117 -0.868 -0.181 -0.313 0.380 RESID 227 (I): 1.198 -0.119 -0.446 0.526 -0.042 0.570 RESID 228 (I): -1.239 -0.035 -0.857 0.992 0.088 0.563 RESID 229 (V): -0.734 -0.028 -0.990 1.342 0.496 1.151 RESID 230 (W): 0.211 -0.152 -0.652 0.471 0.057 1.091 RESID 231 (A): -0.071 -0.519 1.138 1.024 -0.090 0.242 RESID 232 (V): 1.804 -0.514 2.980 4.019 -0.876 0.956 RESID 233 (A): 0.400 -0.448 1.798 1.410 -1.310 0.732 RESID 234 (L): -1.110 -0.287 1.589 1.321 -0.428 0.092 RESID 235 (K): -2.222 -0.334 0.960 0.255 -1.338 -0.195 RESID 236 (G): -1.374 ----- 0.020 1.294 ----- 0.096 RESID 237 (Y): -1.290 0.344 -0.680 0.717 1.605 -0.229 RESID 238 (S): 0.203 0.282 -0.564 -1.093 1.181 0.113 RESID 239 (M): -0.285 -0.064 -0.464 1.596 0.796 0.759 DATA CS_STAT_INFO N RMS: 2.088 ppm Count: 34 Average Difference: 0.488 +/- 2.060 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 35 Average Difference: 0.108 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 34 Average Difference: -0.046 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 35 Average Difference: -0.855 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.863 ppm Count: 34 Average Difference: -0.114 +/- 0.868 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 34 Average Difference: -0.387 +/- 0.467 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 205 (S): CA 58.498 58.498 57.958 0.540 RESID 205 (S): CB 64.088 64.088 63.802 0.286 RESID 206 (F): N 121.596 121.596 122.105 -0.509 RESID 206 (F): HA 4.787 4.787 4.646 0.141 RESID 206 (F): C 175.282 175.282 176.111 -0.829 RESID 206 (F): CA 57.711 57.711 57.464 0.247 RESID 206 (F): CB 40.139 40.139 39.584 0.555 RESID 206 (F): H 8.414 8.414 8.541 -0.127 RESID 207 (T): N 116.011 116.011 119.515 -3.504 RESID 207 (T): HA 4.442 4.442 3.806 0.636 RESID 207 (T): C 174.188 174.188 174.785 -0.597 RESID 207 (T): CA 61.309 61.309 64.060 -2.751 RESID 207 (T): CB 70.503 70.503 68.699 1.804 RESID 207 (T): H 8.233 8.233 8.851 -0.618 RESID 208 (M): N 121.915 121.915 117.933 3.982 RESID 208 (M): HA 4.475 4.475 4.130 0.345 RESID 208 (M): C 175.595 175.595 174.640 0.955 RESID 208 (M): CA 55.865 55.865 55.375 0.490 RESID 208 (M): CB 32.987 32.987 30.276 2.712 RESID 208 (M): H 8.474 8.474 8.374 0.100 RESID 209 (N): N 119.024 119.024 118.549 0.475 RESID 209 (N): HA 4.773 4.773 4.600 0.173 RESID 209 (N): C 175.125 175.125 175.397 -0.272 RESID 209 (N): CA 53.389 53.389 53.547 -0.158 RESID 209 (N): CB 39.165 39.165 39.055 0.110 RESID 209 (N): H 8.274 8.274 8.173 0.101 RESID 210 (D): N 119.941 119.941 125.631 -5.690 RESID 210 (D): HA 4.553 4.553 4.649 -0.096 RESID 210 (D): C 177.325 177.325 177.544 -0.219 RESID 210 (D): CA 56.169 56.169 56.377 -0.208 RESID 210 (D): CB 41.255 41.255 41.077 0.178 RESID 210 (D): H 8.262 8.262 8.809 -0.547 RESID 211 (T): N 115.882 115.882 115.360 0.522 RESID 211 (T): HA 4.107 4.107 4.208 -0.101 RESID 211 (T): C 175.855 175.855 176.917 -1.062 RESID 211 (T): CA 65.947 65.947 66.434 -0.487 RESID 211 (T): CB 68.808 68.808 68.615 0.193 RESID 211 (T): H 8.320 8.320 8.253 0.067 RESID 212 (T): N 115.754 115.754 118.585 -2.831 RESID 212 (T): HA 4.004 4.004 4.059 -0.055 RESID 212 (T): C 177.310 177.310 176.145 1.165 RESID 212 (T): CA 66.199 66.199 65.874 0.326 RESID 212 (T): CB 68.580 68.580 68.485 0.095 RESID 212 (T): H 8.216 8.216 8.220 -0.004 RESID 213 (V): N 123.471 123.471 120.876 2.595 RESID 213 (V): HA 3.654 3.654 3.699 -0.045 RESID 213 (V): C 177.157 177.157 177.247 -0.090 RESID 213 (V): CA 66.937 66.937 66.588 0.348 RESID 213 (V): CB 31.552 31.552 31.230 0.322 RESID 213 (V): H 8.090 8.090 7.545 0.545 RESID 214 (W): N 119.814 119.814 118.134 1.680 RESID 214 (W): HA 4.421 4.421 4.516 -0.095 RESID 214 (W): C 178.622 178.622 178.857 -0.235 RESID 214 (W): CA 60.857 60.857 60.498 0.359 RESID 214 (W): CB 29.477 29.477 29.010 0.467 RESID 214 (W): H 7.966 7.966 7.923 0.043 RESID 215 (I): N 118.030 118.030 121.644 -3.614 RESID 215 (I): HA 3.735 3.735 3.598 0.137 RESID 215 (I): C 177.589 177.589 177.818 -0.229 RESID 215 (I): CA 65.310 65.310 64.796 0.514 RESID 215 (I): CB 37.811 37.811 37.550 0.261 RESID 215 (I): H 8.388 8.388 7.521 0.867 RESID 216 (S): N 116.314 116.314 116.037 0.277 RESID 216 (S): HA 4.083 4.083 4.158 -0.075 RESID 216 (S): C 175.835 175.835 177.047 -1.212 RESID 216 (S): CA 63.777 63.777 61.930 1.847 RESID 216 (S): CB 62.965 62.965 62.279 0.687 RESID 216 (S): H 8.010 8.010 7.982 0.028 RESID 217 (V): N 120.711 120.711 122.177 -1.466 RESID 217 (V): HA 3.577 3.577 3.818 -0.241 RESID 217 (V): C 178.640 178.640 177.410 1.230 RESID 217 (V): CA 66.870 66.870 65.316 1.554 RESID 217 (V): CB 31.611 31.611 31.396 0.215 RESID 217 (V): H 8.381 8.381 7.191 1.190 RESID 218 (A): N 125.445 125.445 123.300 2.145 RESID 218 (A): HA 4.003 4.003 4.092 -0.089 RESID 218 (A): C 178.882 178.882 179.701 -0.819 RESID 218 (A): CA 56.052 56.052 55.482 0.570 RESID 218 (A): CB 18.212 18.212 18.221 -0.009 RESID 218 (A): H 8.565 8.565 8.107 0.458 RESID 219 (V): N 116.767 116.767 118.365 -1.598 RESID 219 (V): HA 3.555 3.555 3.668 -0.113 RESID 219 (V): C 177.632 177.632 177.766 -0.134 RESID 219 (V): CA 67.308 67.308 66.474 0.834 RESID 219 (V): CB 31.411 31.411 31.394 0.017 RESID 219 (V): H 8.575 8.575 7.816 0.759 RESID 220 (L): N 118.644 118.644 119.828 -1.184 RESID 220 (L): HA 3.973 3.973 3.877 0.096 RESID 220 (L): C 178.641 178.641 178.914 -0.273 RESID 220 (L): CA 58.527 58.527 58.165 0.362 RESID 220 (L): CB 41.914 41.914 40.737 1.177 RESID 220 (L): H 8.434 8.434 7.274 1.160 RESID 221 (S): N 114.238 114.238 114.504 -0.266 RESID 221 (S): HA 4.026 4.026 4.131 -0.105 RESID 221 (S): C 175.620 175.620 176.263 -0.643 RESID 221 (S): CA 63.606 63.606 61.583 2.023 RESID 221 (S): CB 62.966 62.966 62.706 0.260 RESID 221 (S): H 8.478 8.478 7.847 0.631 RESID 222 (A): N 124.323 124.323 123.607 0.716 RESID 222 (A): HA 3.967 3.967 4.192 -0.225 RESID 222 (A): C 178.799 178.799 179.740 -0.941 RESID 222 (A): CA 55.796 55.796 54.736 1.060 RESID 222 (A): CB 18.003 18.003 18.255 -0.252 RESID 222 (A): H 8.160 8.160 7.325 0.835 RESID 223 (V): N 116.763 116.763 119.944 -3.181 RESID 223 (V): HA 3.534 3.534 3.679 -0.145 RESID 223 (V): C 177.402 177.402 178.136 -0.734 RESID 223 (V): CA 67.393 67.393 66.597 0.796 RESID 223 (V): CB 31.317 31.317 31.273 0.044 RESID 223 (V): H 8.274 8.274 7.925 0.349 RESID 224 (I): N 118.686 118.686 117.380 1.306 RESID 224 (I): HA 3.633 3.633 3.807 -0.174 RESID 224 (I): C 177.422 177.422 177.678 -0.256 RESID 224 (I): CA 65.827 65.827 64.892 0.935 RESID 224 (I): CB 37.301 37.301 36.989 0.312 RESID 224 (I): H 8.375 8.375 8.358 0.017 RESID 225 (C): N 116.617 116.617 118.951 -2.334 RESID 225 (C): HA 4.018 4.018 4.151 -0.133 RESID 225 (C): C 176.120 176.120 176.615 -0.495 RESID 225 (C): CA 65.013 65.013 63.001 2.012 RESID 225 (C): CB 26.856 26.856 27.213 -0.357 RESID 225 (C): H 8.202 8.202 7.407 0.795 RESID 226 (L): N 118.552 118.552 121.632 -3.080 RESID 226 (L): HA 4.016 4.016 3.837 0.179 RESID 226 (L): C 177.990 177.990 178.732 -0.742 RESID 226 (L): CA 58.559 58.559 58.511 0.048 RESID 226 (L): CB 41.749 41.749 42.005 -0.256 RESID 226 (L): H 8.210 8.210 7.788 0.422 RESID 227 (I): N 118.243 118.243 117.566 0.677 RESID 227 (I): HA 3.824 3.824 3.937 -0.113 RESID 227 (I): C 177.429 177.429 177.910 -0.481 RESID 227 (I): CA 65.849 65.849 65.446 0.403 RESID 227 (I): CB 37.542 37.542 37.528 0.014 RESID 227 (I): H 8.233 8.233 8.050 0.182 RESID 228 (I): N 118.904 118.904 119.754 -0.850 RESID 228 (I): HA 3.696 3.696 3.766 -0.070 RESID 228 (I): C 177.269 177.269 178.087 -0.818 RESID 228 (I): CA 66.225 66.225 65.169 1.056 RESID 228 (I): CB 37.450 37.450 37.420 0.030 RESID 228 (I): H 8.161 8.161 7.518 0.643 RESID 229 (V): N 118.028 118.028 118.934 -0.906 RESID 229 (V): HA 3.573 3.573 3.613 -0.040 RESID 229 (V): C 177.312 177.312 178.235 -0.923 RESID 229 (V): CA 67.509 67.509 66.023 1.486 RESID 229 (V): CB 31.319 31.319 30.802 0.516 RESID 229 (V): H 8.366 8.366 7.243 1.123 RESID 230 (W): N 120.511 120.511 120.352 0.159 RESID 230 (W): HA 4.294 4.294 4.453 -0.159 RESID 230 (W): C 177.236 177.236 177.867 -0.631 RESID 230 (W): CA 60.793 60.793 60.310 0.483 RESID 230 (W): CB 29.170 29.170 29.016 0.154 RESID 230 (W): H 8.618 8.618 7.742 0.876 RESID 231 (A): N 119.679 119.679 119.515 0.164 RESID 231 (A): HA 3.742 3.742 4.242 -0.500 RESID 231 (A): C 179.679 179.679 178.273 1.406 RESID 231 (A): CA 55.559 55.559 54.614 0.945 RESID 231 (A): CB 18.475 18.475 18.479 -0.004 RESID 231 (A): H 8.728 8.728 8.244 0.484 RESID 232 (V): N 115.974 115.974 114.561 1.413 RESID 232 (V): HA 3.733 3.733 4.233 -0.500 RESID 232 (V): C 178.103 178.103 175.373 2.730 RESID 232 (V): CA 66.138 66.138 62.311 3.827 RESID 232 (V): CB 31.855 31.855 32.774 -0.919 RESID 232 (V): H 8.453 8.453 7.184 1.269 RESID 233 (A): N 122.331 122.331 121.603 0.728 RESID 233 (A): HA 4.175 4.175 4.608 -0.433 RESID 233 (A): C 179.434 179.434 177.629 1.805 RESID 233 (A): CA 54.989 54.989 53.474 1.515 RESID 233 (A): CB 18.603 18.603 20.087 -1.484 RESID 233 (A): H 8.472 8.472 7.749 0.723 RESID 234 (L): N 116.926 116.926 118.079 -1.153 RESID 234 (L): HA 4.178 4.178 4.465 -0.287 RESID 234 (L): C 179.118 179.118 177.670 1.448 RESID 234 (L): CA 57.066 57.066 55.808 1.258 RESID 234 (L): CB 42.156 42.156 42.819 -0.663 RESID 234 (L): H 8.208 8.208 8.167 0.041 RESID 235 (K): N 117.891 117.891 119.717 -1.826 RESID 235 (K): HA 4.188 4.188 4.509 -0.321 RESID 235 (K): C 178.315 178.315 177.251 1.064 RESID 235 (K): CA 57.085 57.085 56.645 0.440 RESID 235 (K): CB 32.014 32.014 33.091 -1.077 RESID 235 (K): H 7.857 7.857 8.089 -0.232 RESID 236 (G): N 107.369 107.369 107.307 0.062 RESID 236 (G): C 174.493 174.493 174.478 0.015 RESID 236 (G): CA 46.354 46.354 45.190 1.165 RESID 236 (G): H 8.243 8.243 8.191 0.052 RESID 237 (Y): N 119.546 119.546 119.856 -0.310 RESID 237 (Y): HA 4.501 4.501 4.273 0.228 RESID 237 (Y): C 175.646 175.646 175.738 -0.092 RESID 237 (Y): CA 58.961 58.961 57.739 1.222 RESID 237 (Y): CB 39.006 39.006 37.349 1.657 RESID 237 (Y): H 8.029 8.029 8.401 -0.372 RESID 238 (S): N 115.132 115.132 116.293 -1.161 RESID 238 (S): HA 4.472 4.472 4.139 0.333 RESID 238 (S): C 174.318 174.318 174.795 -0.477 RESID 238 (S): CA 58.619 58.619 60.380 -1.761 RESID 238 (S): CB 63.959 63.959 62.734 1.225 RESID 238 (S): H 7.946 7.946 8.085 -0.139 RESID 239 (M): N 121.579 121.579 121.571 0.008 RESID 239 (M): HA 4.493 4.493 4.463 0.030 RESID 239 (M): C 175.102 175.102 175.337 -0.235 RESID 239 (M): CA 56.084 56.084 54.737 1.347 RESID 239 (M): CB 33.566 33.566 32.353 1.213 RESID 239 (M): H 8.194 8.194 7.683 0.511 N HA C CA CB H RESID 206 (F): -0.509 0.141 -0.829 0.247 0.555 -0.127 RESID 207 (T): -3.504 0.636 -0.597 -2.751 1.804 -0.618 RESID 208 (M): 3.982 0.345 0.955 0.490 2.712 0.100 RESID 209 (N): 0.475 0.173 -0.272 -0.158 0.110 0.101 RESID 210 (D): -5.690 -0.096 -0.219 -0.208 0.178 -0.547 RESID 211 (T): 0.522 -0.101 -1.062 -0.487 0.193 0.067 RESID 212 (T): -2.831 -0.055 1.165 0.326 0.095 -0.004 RESID 213 (V): 2.595 -0.045 -0.090 0.348 0.322 0.545 RESID 214 (W): 1.680 -0.095 -0.235 0.359 0.467 0.043 RESID 215 (I): -3.614 0.137 -0.229 0.514 0.261 0.867 RESID 216 (S): 0.277 -0.075 -1.212 1.847 0.687 0.028 RESID 217 (V): -1.466 -0.241 1.230 1.554 0.215 1.190 RESID 218 (A): 2.145 -0.089 -0.819 0.570 -0.009 0.458 RESID 219 (V): -1.598 -0.113 -0.134 0.834 0.017 0.759 RESID 220 (L): -1.184 0.096 -0.273 0.362 1.177 1.160 RESID 221 (S): -0.266 -0.105 -0.643 2.023 0.260 0.631 RESID 222 (A): 0.716 -0.225 -0.941 1.060 -0.252 0.835 RESID 223 (V): -3.181 -0.145 -0.734 0.796 0.044 0.349 RESID 224 (I): 1.306 -0.174 -0.256 0.935 0.312 0.017 RESID 225 (C): -2.334 -0.133 -0.495 2.012 -0.357 0.795 RESID 226 (L): -3.080 0.179 -0.742 0.048 -0.256 0.422 RESID 227 (I): 0.677 -0.113 -0.481 0.403 0.014 0.182 RESID 228 (I): -0.850 -0.070 -0.818 1.056 0.030 0.643 RESID 229 (V): -0.906 -0.040 -0.923 1.486 0.516 1.123 RESID 230 (W): 0.159 -0.159 -0.631 0.483 0.154 0.876 RESID 231 (A): 0.164 -0.500 1.406 0.945 -0.004 0.484 RESID 232 (V): 1.413 -0.500 2.730 3.827 -0.919 1.269 RESID 233 (A): 0.728 -0.433 1.805 1.515 -1.484 0.723 RESID 234 (L): -1.153 -0.287 1.448 1.258 -0.663 0.041 RESID 235 (K): -1.826 -0.321 1.064 0.440 -1.077 -0.232 RESID 236 (G): 0.062 ----- 0.015 1.165 ----- 0.052 RESID 237 (Y): -0.310 0.228 -0.092 1.222 1.657 -0.372 RESID 238 (S): -1.161 0.333 -0.477 -1.761 1.225 -0.139 RESID 239 (M): 0.008 0.030 -0.235 1.347 1.213 0.511 DATA CS_STAT_INFO N RMS: 2.034 ppm Count: 34 Average Difference: 0.546 +/- 1.989 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 35 Average Difference: 0.070 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 34 Average Difference: 0.048 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 35 Average Difference: -0.704 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 34 Average Difference: -0.279 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 34 Average Difference: -0.360 +/- 0.501 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 205 (S): CA 58.498 58.498 57.495 1.003 RESID 205 (S): CB 64.088 64.088 64.975 -0.887 RESID 206 (F): N 121.596 121.596 122.533 -0.937 RESID 206 (F): HA 4.787 4.787 4.740 0.047 RESID 206 (F): C 175.282 175.282 176.271 -0.989 RESID 206 (F): CA 57.711 57.711 57.589 0.122 RESID 206 (F): CB 40.139 40.139 39.036 1.103 RESID 206 (F): H 8.414 8.414 8.784 -0.370 RESID 207 (T): N 116.011 116.011 112.375 3.636 RESID 207 (T): HA 4.442 4.442 4.189 0.253 RESID 207 (T): C 174.188 174.188 174.541 -0.353 RESID 207 (T): CA 61.309 61.309 63.526 -2.217 RESID 207 (T): CB 70.503 70.503 69.020 1.483 RESID 207 (T): H 8.233 8.233 7.894 0.339 RESID 208 (M): N 121.915 121.915 122.021 -0.106 RESID 208 (M): HA 4.475 4.475 4.658 -0.183 RESID 208 (M): C 175.595 175.595 174.817 0.778 RESID 208 (M): CA 55.865 55.865 54.782 1.083 RESID 208 (M): CB 32.987 32.987 33.665 -0.678 RESID 208 (M): H 8.474 8.474 7.711 0.763 RESID 209 (N): N 119.024 119.024 123.024 -4.000 RESID 209 (N): HA 4.773 4.773 4.773 -0.000 RESID 209 (N): C 175.125 175.125 175.587 -0.462 RESID 209 (N): CA 53.389 53.389 53.919 -0.530 RESID 209 (N): CB 39.165 39.165 39.212 -0.047 RESID 209 (N): H 8.274 8.274 8.639 -0.365 RESID 210 (D): N 119.941 119.941 124.095 -4.154 RESID 210 (D): HA 4.553 4.553 4.644 -0.091 RESID 210 (D): C 177.325 177.325 177.260 0.065 RESID 210 (D): CA 56.169 56.169 54.793 1.376 RESID 210 (D): CB 41.255 41.255 40.715 0.540 RESID 210 (D): H 8.262 8.262 8.979 -0.717 RESID 211 (T): N 115.882 115.882 117.049 -1.167 RESID 211 (T): HA 4.107 4.107 4.324 -0.217 RESID 211 (T): C 175.855 175.855 176.983 -1.128 RESID 211 (T): CA 65.947 65.947 66.339 -0.392 RESID 211 (T): CB 68.808 68.808 68.731 0.076 RESID 211 (T): H 8.320 8.320 8.233 0.087 RESID 212 (T): N 115.754 115.754 118.190 -2.436 RESID 212 (T): HA 4.004 4.004 4.084 -0.080 RESID 212 (T): C 177.310 177.310 176.172 1.138 RESID 212 (T): CA 66.199 66.199 66.158 0.041 RESID 212 (T): CB 68.580 68.580 68.359 0.221 RESID 212 (T): H 8.216 8.216 8.435 -0.219 RESID 213 (V): N 123.471 123.471 120.710 2.761 RESID 213 (V): HA 3.654 3.654 3.719 -0.065 RESID 213 (V): C 177.157 177.157 177.768 -0.611 RESID 213 (V): CA 66.937 66.937 66.171 0.766 RESID 213 (V): CB 31.552 31.552 31.023 0.529 RESID 213 (V): H 8.090 8.090 7.335 0.755 RESID 214 (W): N 119.814 119.814 118.375 1.439 RESID 214 (W): HA 4.421 4.421 4.508 -0.087 RESID 214 (W): C 178.622 178.622 178.645 -0.023 RESID 214 (W): CA 60.857 60.857 60.291 0.566 RESID 214 (W): CB 29.477 29.477 29.124 0.353 RESID 214 (W): H 7.966 7.966 7.775 0.191 RESID 215 (I): N 118.030 118.030 121.710 -3.680 RESID 215 (I): HA 3.735 3.735 3.653 0.082 RESID 215 (I): C 177.589 177.589 177.754 -0.165 RESID 215 (I): CA 65.310 65.310 64.462 0.848 RESID 215 (I): CB 37.811 37.811 37.669 0.142 RESID 215 (I): H 8.388 8.388 7.612 0.776 RESID 216 (S): N 116.314 116.314 115.777 0.537 RESID 216 (S): HA 4.083 4.083 4.196 -0.113 RESID 216 (S): C 175.835 175.835 176.981 -1.146 RESID 216 (S): CA 63.777 63.777 61.840 1.937 RESID 216 (S): CB 62.965 62.965 62.624 0.341 RESID 216 (S): H 8.010 8.010 8.277 -0.267 RESID 217 (V): N 120.711 120.711 121.495 -0.784 RESID 217 (V): HA 3.577 3.577 3.860 -0.283 RESID 217 (V): C 178.640 178.640 177.551 1.089 RESID 217 (V): CA 66.870 66.870 64.634 2.236 RESID 217 (V): CB 31.611 31.611 30.874 0.737 RESID 217 (V): H 8.381 8.381 7.287 1.094 RESID 218 (A): N 125.445 125.445 123.679 1.766 RESID 218 (A): HA 4.003 4.003 4.139 -0.136 RESID 218 (A): C 178.882 178.882 179.924 -1.042 RESID 218 (A): CA 56.052 56.052 55.232 0.820 RESID 218 (A): CB 18.212 18.212 18.424 -0.212 RESID 218 (A): H 8.565 8.565 8.112 0.453 RESID 219 (V): N 116.767 116.767 118.361 -1.594 RESID 219 (V): HA 3.555 3.555 3.708 -0.153 RESID 219 (V): C 177.632 177.632 177.830 -0.198 RESID 219 (V): CA 67.308 67.308 66.624 0.684 RESID 219 (V): CB 31.411 31.411 31.391 0.020 RESID 219 (V): H 8.575 8.575 7.747 0.828 RESID 220 (L): N 118.644 118.644 119.774 -1.130 RESID 220 (L): HA 3.973 3.973 3.877 0.096 RESID 220 (L): C 178.641 178.641 178.773 -0.132 RESID 220 (L): CA 58.527 58.527 58.403 0.124 RESID 220 (L): CB 41.914 41.914 40.708 1.206 RESID 220 (L): H 8.434 8.434 7.344 1.090 RESID 221 (S): N 114.238 114.238 114.660 -0.422 RESID 221 (S): HA 4.026 4.026 4.090 -0.064 RESID 221 (S): C 175.620 175.620 176.790 -1.170 RESID 221 (S): CA 63.606 63.606 61.492 2.114 RESID 221 (S): CB 62.966 62.966 62.894 0.072 RESID 221 (S): H 8.478 8.478 7.873 0.605 RESID 222 (A): N 124.323 124.323 124.550 -0.227 RESID 222 (A): HA 3.967 3.967 4.204 -0.237 RESID 222 (A): C 178.799 178.799 179.655 -0.856 RESID 222 (A): CA 55.796 55.796 54.589 1.207 RESID 222 (A): CB 18.003 18.003 18.451 -0.448 RESID 222 (A): H 8.160 8.160 7.321 0.839 RESID 223 (V): N 116.763 116.763 120.387 -3.624 RESID 223 (V): HA 3.534 3.534 3.674 -0.140 RESID 223 (V): C 177.402 177.402 177.887 -0.485 RESID 223 (V): CA 67.393 67.393 66.596 0.797 RESID 223 (V): CB 31.317 31.317 31.645 -0.328 RESID 223 (V): H 8.274 8.274 8.098 0.176 RESID 224 (I): N 118.686 118.686 117.473 1.213 RESID 224 (I): HA 3.633 3.633 3.778 -0.145 RESID 224 (I): C 177.422 177.422 177.497 -0.075 RESID 224 (I): CA 65.827 65.827 64.886 0.941 RESID 224 (I): CB 37.301 37.301 37.131 0.170 RESID 224 (I): H 8.375 8.375 8.065 0.310 RESID 225 (C): N 116.617 116.617 117.994 -1.377 RESID 225 (C): HA 4.018 4.018 4.127 -0.109 RESID 225 (C): C 176.120 176.120 176.536 -0.416 RESID 225 (C): CA 65.013 65.013 63.476 1.537 RESID 225 (C): CB 26.856 26.856 27.512 -0.656 RESID 225 (C): H 8.202 8.202 7.559 0.643 RESID 226 (L): N 118.552 118.552 121.270 -2.718 RESID 226 (L): HA 4.016 4.016 3.948 0.068 RESID 226 (L): C 177.990 177.990 178.647 -0.657 RESID 226 (L): CA 58.559 58.559 58.361 0.198 RESID 226 (L): CB 41.749 41.749 42.227 -0.478 RESID 226 (L): H 8.210 8.210 7.601 0.609 RESID 227 (I): N 118.243 118.243 117.595 0.648 RESID 227 (I): HA 3.824 3.824 3.871 -0.047 RESID 227 (I): C 177.429 177.429 177.943 -0.514 RESID 227 (I): CA 65.849 65.849 65.418 0.431 RESID 227 (I): CB 37.542 37.542 37.508 0.034 RESID 227 (I): H 8.233 8.233 8.106 0.127 RESID 228 (I): N 118.904 118.904 119.566 -0.662 RESID 228 (I): HA 3.696 3.696 3.707 -0.011 RESID 228 (I): C 177.269 177.269 177.907 -0.638 RESID 228 (I): CA 66.225 66.225 65.170 1.055 RESID 228 (I): CB 37.450 37.450 37.533 -0.083 RESID 228 (I): H 8.161 8.161 7.562 0.599 RESID 229 (V): N 118.028 118.028 119.197 -1.169 RESID 229 (V): HA 3.573 3.573 3.559 0.014 RESID 229 (V): C 177.312 177.312 178.423 -1.111 RESID 229 (V): CA 67.509 67.509 65.861 1.648 RESID 229 (V): CB 31.319 31.319 31.324 -0.005 RESID 229 (V): H 8.366 8.366 7.424 0.942 RESID 230 (W): N 120.511 120.511 120.408 0.103 RESID 230 (W): HA 4.294 4.294 4.401 -0.107 RESID 230 (W): C 177.236 177.236 177.931 -0.695 RESID 230 (W): CA 60.793 60.793 60.493 0.300 RESID 230 (W): CB 29.170 29.170 29.205 -0.035 RESID 230 (W): H 8.618 8.618 7.751 0.867 RESID 231 (A): N 119.679 119.679 119.187 0.492 RESID 231 (A): HA 3.742 3.742 4.224 -0.482 RESID 231 (A): C 179.679 179.679 178.209 1.470 RESID 231 (A): CA 55.559 55.559 54.623 0.935 RESID 231 (A): CB 18.475 18.475 18.442 0.033 RESID 231 (A): H 8.728 8.728 8.353 0.375 RESID 232 (V): N 115.974 115.974 115.152 0.822 RESID 232 (V): HA 3.733 3.733 4.228 -0.495 RESID 232 (V): C 178.103 178.103 175.559 2.544 RESID 232 (V): CA 66.138 66.138 62.182 3.956 RESID 232 (V): CB 31.855 31.855 32.958 -1.103 RESID 232 (V): H 8.453 8.453 7.238 1.215 RESID 233 (A): N 122.331 122.331 121.800 0.531 RESID 233 (A): HA 4.175 4.175 4.691 -0.516 RESID 233 (A): C 179.434 179.434 177.761 1.673 RESID 233 (A): CA 54.989 54.989 52.880 2.109 RESID 233 (A): CB 18.603 18.603 20.117 -1.514 RESID 233 (A): H 8.472 8.472 7.721 0.751 RESID 234 (L): N 116.926 116.926 117.950 -1.024 RESID 234 (L): HA 4.178 4.178 4.594 -0.416 RESID 234 (L): C 179.118 179.118 177.250 1.868 RESID 234 (L): CA 57.066 57.066 56.030 1.036 RESID 234 (L): CB 42.156 42.156 43.092 -0.936 RESID 234 (L): H 8.208 8.208 8.062 0.146 RESID 235 (K): N 117.891 117.891 120.376 -2.485 RESID 235 (K): HA 4.188 4.188 4.525 -0.337 RESID 235 (K): C 178.315 178.315 176.554 1.761 RESID 235 (K): CA 57.085 57.085 55.660 1.425 RESID 235 (K): CB 32.014 32.014 31.948 0.066 RESID 235 (K): H 7.857 7.857 8.046 -0.189 RESID 236 (G): N 107.369 107.369 105.806 1.563 RESID 236 (G): C 174.493 174.493 173.682 0.811 RESID 236 (G): CA 46.354 46.354 45.625 0.729 RESID 236 (G): H 8.243 8.243 8.133 0.110 RESID 237 (Y): N 119.546 119.546 120.276 -0.730 RESID 237 (Y): HA 4.501 4.501 4.595 -0.094 RESID 237 (Y): C 175.646 175.646 176.529 -0.883 RESID 237 (Y): CA 58.961 58.961 57.803 1.158 RESID 237 (Y): CB 39.006 39.006 38.452 0.554 RESID 237 (Y): H 8.029 8.029 8.000 0.029 RESID 238 (S): N 115.132 115.132 116.090 -0.958 RESID 238 (S): HA 4.472 4.472 3.931 0.541 RESID 238 (S): C 174.318 174.318 174.699 -0.381 RESID 238 (S): CA 58.619 58.619 59.903 -1.284 RESID 238 (S): CB 63.959 63.959 62.646 1.313 RESID 238 (S): H 7.946 7.946 8.497 -0.551 RESID 239 (M): N 121.579 121.579 121.915 -0.336 RESID 239 (M): HA 4.493 4.493 4.520 -0.027 RESID 239 (M): C 175.102 175.102 175.383 -0.281 RESID 239 (M): CA 56.084 56.084 54.398 1.686 RESID 239 (M): CB 33.566 33.566 32.914 0.652 RESID 239 (M): H 8.194 8.194 7.623 0.571 N HA C CA CB H RESID 206 (F): -0.937 0.047 -0.989 0.122 1.103 -0.370 RESID 207 (T): 3.636 0.253 -0.353 -2.217 1.483 0.339 RESID 208 (M): -0.106 -0.183 0.778 1.083 -0.678 0.763 RESID 209 (N): -4.000 -0.000 -0.462 -0.530 -0.047 -0.365 RESID 210 (D): -4.154 -0.091 0.065 1.376 0.540 -0.717 RESID 211 (T): -1.167 -0.217 -1.128 -0.392 0.076 0.087 RESID 212 (T): -2.436 -0.080 1.138 0.041 0.221 -0.219 RESID 213 (V): 2.761 -0.065 -0.611 0.766 0.529 0.755 RESID 214 (W): 1.439 -0.087 -0.023 0.566 0.353 0.191 RESID 215 (I): -3.680 0.082 -0.165 0.848 0.142 0.776 RESID 216 (S): 0.537 -0.113 -1.146 1.937 0.341 -0.267 RESID 217 (V): -0.784 -0.283 1.089 2.236 0.737 1.094 RESID 218 (A): 1.766 -0.136 -1.042 0.820 -0.212 0.453 RESID 219 (V): -1.594 -0.153 -0.198 0.684 0.020 0.828 RESID 220 (L): -1.130 0.096 -0.132 0.124 1.206 1.090 RESID 221 (S): -0.422 -0.064 -1.170 2.114 0.072 0.605 RESID 222 (A): -0.227 -0.237 -0.856 1.207 -0.448 0.839 RESID 223 (V): -3.624 -0.140 -0.485 0.797 -0.328 0.176 RESID 224 (I): 1.213 -0.145 -0.075 0.941 0.170 0.310 RESID 225 (C): -1.377 -0.109 -0.416 1.537 -0.656 0.643 RESID 226 (L): -2.718 0.068 -0.657 0.198 -0.478 0.609 RESID 227 (I): 0.648 -0.047 -0.514 0.431 0.034 0.127 RESID 228 (I): -0.662 -0.011 -0.638 1.055 -0.083 0.599 RESID 229 (V): -1.169 0.014 -1.111 1.648 -0.005 0.942 RESID 230 (W): 0.103 -0.107 -0.695 0.300 -0.035 0.867 RESID 231 (A): 0.492 -0.482 1.470 0.935 0.033 0.375 RESID 232 (V): 0.822 -0.495 2.544 3.956 -1.103 1.215 RESID 233 (A): 0.531 -0.516 1.673 2.109 -1.514 0.751 RESID 234 (L): -1.024 -0.416 1.868 1.036 -0.936 0.146 RESID 235 (K): -2.485 -0.337 1.761 1.425 0.066 -0.189 RESID 236 (G): 1.563 ----- 0.811 0.729 ----- 0.110 RESID 237 (Y): -0.730 -0.094 -0.883 1.158 0.554 0.029 RESID 238 (S): -0.958 0.541 -0.381 -1.284 1.313 -0.551 RESID 239 (M): -0.336 -0.027 -0.281 1.686 0.652 0.571 DATA CS_STAT_INFO N RMS: 1.914 ppm Count: 34 Average Difference: 0.594 +/- 1.846 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 35 Average Difference: 0.101 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 34 Average Difference: 0.036 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 35 Average Difference: -0.870 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 0.674 ppm Count: 34 Average Difference: -0.066 +/- 0.681 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 34 Average Difference: -0.371 +/- 0.501 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 205 (S): CA 58.498 58.498 57.656 0.842 RESID 205 (S): CB 64.088 64.088 65.304 -1.216 RESID 206 (F): N 121.596 121.596 118.166 3.430 RESID 206 (F): HA 4.787 4.787 4.744 0.043 RESID 206 (F): C 175.282 175.282 174.183 1.099 RESID 206 (F): CA 57.711 57.711 57.726 -0.015 RESID 206 (F): CB 40.139 40.139 39.915 0.224 RESID 206 (F): H 8.414 8.414 8.189 0.225 RESID 207 (T): N 116.011 116.011 118.441 -2.430 RESID 207 (T): HA 4.442 4.442 4.394 0.048 RESID 207 (T): C 174.188 174.188 174.082 0.106 RESID 207 (T): CA 61.309 61.309 61.714 -0.405 RESID 207 (T): CB 70.503 70.503 69.023 1.480 RESID 207 (T): H 8.233 8.233 7.620 0.613 RESID 208 (M): N 121.915 121.915 123.924 -2.009 RESID 208 (M): HA 4.475 4.475 4.491 -0.016 RESID 208 (M): C 175.595 175.595 177.232 -1.637 RESID 208 (M): CA 55.865 55.865 55.130 0.735 RESID 208 (M): CB 32.987 32.987 33.064 -0.077 RESID 208 (M): H 8.474 8.474 8.419 0.055 RESID 209 (N): N 119.024 119.024 119.217 -0.193 RESID 209 (N): HA 4.773 4.773 4.516 0.257 RESID 209 (N): C 175.125 175.125 175.513 -0.388 RESID 209 (N): CA 53.389 53.389 55.566 -2.177 RESID 209 (N): CB 39.165 39.165 38.660 0.505 RESID 209 (N): H 8.274 8.274 8.692 -0.418 RESID 210 (D): N 119.941 119.941 113.966 5.975 RESID 210 (D): HA 4.553 4.553 4.746 -0.193 RESID 210 (D): C 177.325 177.325 175.972 1.353 RESID 210 (D): CA 56.169 56.169 54.544 1.625 RESID 210 (D): CB 41.255 41.255 41.082 0.173 RESID 210 (D): H 8.262 8.262 8.274 -0.012 RESID 211 (T): N 115.882 115.882 116.227 -0.345 RESID 211 (T): HA 4.107 4.107 4.263 -0.156 RESID 211 (T): C 175.855 175.855 176.351 -0.496 RESID 211 (T): CA 65.947 65.947 66.010 -0.063 RESID 211 (T): CB 68.808 68.808 68.956 -0.148 RESID 211 (T): H 8.320 8.320 8.060 0.260 RESID 212 (T): N 115.754 115.754 117.905 -2.151 RESID 212 (T): HA 4.004 4.004 4.167 -0.163 RESID 212 (T): C 177.310 177.310 176.226 1.084 RESID 212 (T): CA 66.199 66.199 65.983 0.216 RESID 212 (T): CB 68.580 68.580 68.096 0.484 RESID 212 (T): H 8.216 8.216 8.434 -0.218 RESID 213 (V): N 123.471 123.471 120.444 3.027 RESID 213 (V): HA 3.654 3.654 3.707 -0.053 RESID 213 (V): C 177.157 177.157 178.079 -0.922 RESID 213 (V): CA 66.937 66.937 66.056 0.881 RESID 213 (V): CB 31.552 31.552 30.800 0.752 RESID 213 (V): H 8.090 8.090 7.326 0.764 RESID 214 (W): N 119.814 119.814 119.396 0.418 RESID 214 (W): HA 4.421 4.421 4.481 -0.060 RESID 214 (W): C 178.622 178.622 178.686 -0.064 RESID 214 (W): CA 60.857 60.857 60.759 0.098 RESID 214 (W): CB 29.477 29.477 29.120 0.357 RESID 214 (W): H 7.966 7.966 8.080 -0.114 RESID 215 (I): N 118.030 118.030 120.654 -2.624 RESID 215 (I): HA 3.735 3.735 3.625 0.110 RESID 215 (I): C 177.589 177.589 178.056 -0.467 RESID 215 (I): CA 65.310 65.310 65.038 0.272 RESID 215 (I): CB 37.811 37.811 37.608 0.202 RESID 215 (I): H 8.388 8.388 7.563 0.825 RESID 216 (S): N 116.314 116.314 115.072 1.242 RESID 216 (S): HA 4.083 4.083 4.216 -0.133 RESID 216 (S): C 175.835 175.835 176.971 -1.136 RESID 216 (S): CA 63.777 63.777 62.024 1.753 RESID 216 (S): CB 62.965 62.965 62.751 0.214 RESID 216 (S): H 8.010 8.010 8.007 0.003 RESID 217 (V): N 120.711 120.711 121.465 -0.754 RESID 217 (V): HA 3.577 3.577 3.780 -0.203 RESID 217 (V): C 178.640 178.640 177.153 1.487 RESID 217 (V): CA 66.870 66.870 65.362 1.508 RESID 217 (V): CB 31.611 31.611 31.374 0.237 RESID 217 (V): H 8.381 8.381 7.297 1.084 RESID 218 (A): N 125.445 125.445 123.416 2.029 RESID 218 (A): HA 4.003 4.003 4.096 -0.093 RESID 218 (A): C 178.882 178.882 179.614 -0.732 RESID 218 (A): CA 56.052 56.052 55.251 0.801 RESID 218 (A): CB 18.212 18.212 18.235 -0.023 RESID 218 (A): H 8.565 8.565 7.996 0.569 RESID 219 (V): N 116.767 116.767 118.179 -1.412 RESID 219 (V): HA 3.555 3.555 3.679 -0.124 RESID 219 (V): C 177.632 177.632 177.786 -0.154 RESID 219 (V): CA 67.308 67.308 66.453 0.855 RESID 219 (V): CB 31.411 31.411 31.491 -0.080 RESID 219 (V): H 8.575 8.575 7.470 1.105 RESID 220 (L): N 118.644 118.644 120.201 -1.557 RESID 220 (L): HA 3.973 3.973 3.842 0.131 RESID 220 (L): C 178.641 178.641 179.045 -0.404 RESID 220 (L): CA 58.527 58.527 58.305 0.222 RESID 220 (L): CB 41.914 41.914 40.621 1.293 RESID 220 (L): H 8.434 8.434 7.310 1.124 RESID 221 (S): N 114.238 114.238 114.662 -0.424 RESID 221 (S): HA 4.026 4.026 4.124 -0.098 RESID 221 (S): C 175.620 175.620 176.674 -1.054 RESID 221 (S): CA 63.606 63.606 62.041 1.565 RESID 221 (S): CB 62.966 62.966 62.475 0.491 RESID 221 (S): H 8.478 8.478 8.227 0.251 RESID 222 (A): N 124.323 124.323 123.827 0.496 RESID 222 (A): HA 3.967 3.967 4.190 -0.223 RESID 222 (A): C 178.799 178.799 179.723 -0.924 RESID 222 (A): CA 55.796 55.796 54.729 1.067 RESID 222 (A): CB 18.003 18.003 18.269 -0.266 RESID 222 (A): H 8.160 8.160 7.479 0.681 RESID 223 (V): N 116.763 116.763 120.151 -3.388 RESID 223 (V): HA 3.534 3.534 3.663 -0.129 RESID 223 (V): C 177.402 177.402 177.955 -0.553 RESID 223 (V): CA 67.393 67.393 66.704 0.689 RESID 223 (V): CB 31.317 31.317 31.595 -0.278 RESID 223 (V): H 8.274 8.274 8.064 0.210 RESID 224 (I): N 118.686 118.686 117.324 1.362 RESID 224 (I): HA 3.633 3.633 3.807 -0.174 RESID 224 (I): C 177.422 177.422 177.576 -0.154 RESID 224 (I): CA 65.827 65.827 64.823 1.004 RESID 224 (I): CB 37.301 37.301 37.080 0.221 RESID 224 (I): H 8.375 8.375 8.465 -0.090 RESID 225 (C): N 116.617 116.617 118.248 -1.631 RESID 225 (C): HA 4.018 4.018 4.112 -0.094 RESID 225 (C): C 176.120 176.120 176.856 -0.736 RESID 225 (C): CA 65.013 65.013 63.367 1.646 RESID 225 (C): CB 26.856 26.856 27.189 -0.333 RESID 225 (C): H 8.202 8.202 7.529 0.673 RESID 226 (L): N 118.552 118.552 121.443 -2.891 RESID 226 (L): HA 4.016 4.016 4.026 -0.010 RESID 226 (L): C 177.990 177.990 178.585 -0.595 RESID 226 (L): CA 58.559 58.559 58.417 0.142 RESID 226 (L): CB 41.749 41.749 42.266 -0.517 RESID 226 (L): H 8.210 8.210 7.611 0.599 RESID 227 (I): N 118.243 118.243 117.543 0.700 RESID 227 (I): HA 3.824 3.824 3.863 -0.039 RESID 227 (I): C 177.429 177.429 177.944 -0.515 RESID 227 (I): CA 65.849 65.849 65.359 0.490 RESID 227 (I): CB 37.542 37.542 37.556 -0.014 RESID 227 (I): H 8.233 8.233 7.955 0.278 RESID 228 (I): N 118.904 118.904 119.782 -0.878 RESID 228 (I): HA 3.696 3.696 3.698 -0.002 RESID 228 (I): C 177.269 177.269 177.780 -0.511 RESID 228 (I): CA 66.225 66.225 65.147 1.078 RESID 228 (I): CB 37.450 37.450 37.479 -0.029 RESID 228 (I): H 8.161 8.161 7.630 0.531 RESID 229 (V): N 118.028 118.028 118.922 -0.894 RESID 229 (V): HA 3.573 3.573 3.611 -0.038 RESID 229 (V): C 177.312 177.312 178.148 -0.836 RESID 229 (V): CA 67.509 67.509 66.382 1.127 RESID 229 (V): CB 31.319 31.319 31.198 0.121 RESID 229 (V): H 8.366 8.366 7.442 0.924 RESID 230 (W): N 120.511 120.511 120.179 0.332 RESID 230 (W): HA 4.294 4.294 4.404 -0.110 RESID 230 (W): C 177.236 177.236 177.896 -0.660 RESID 230 (W): CA 60.793 60.793 60.306 0.486 RESID 230 (W): CB 29.170 29.170 29.009 0.161 RESID 230 (W): H 8.618 8.618 7.617 1.000 RESID 231 (A): N 119.679 119.679 119.340 0.339 RESID 231 (A): HA 3.742 3.742 4.237 -0.494 RESID 231 (A): C 179.679 179.679 178.160 1.519 RESID 231 (A): CA 55.559 55.559 54.563 0.996 RESID 231 (A): CB 18.475 18.475 18.439 0.036 RESID 231 (A): H 8.728 8.728 8.348 0.380 RESID 232 (V): N 115.974 115.974 114.861 1.113 RESID 232 (V): HA 3.733 3.733 4.199 -0.466 RESID 232 (V): C 178.103 178.103 175.463 2.640 RESID 232 (V): CA 66.138 66.138 62.343 3.795 RESID 232 (V): CB 31.855 31.855 33.026 -1.171 RESID 232 (V): H 8.453 8.453 7.246 1.207 RESID 233 (A): N 122.331 122.331 121.806 0.525 RESID 233 (A): HA 4.175 4.175 4.639 -0.464 RESID 233 (A): C 179.434 179.434 177.735 1.699 RESID 233 (A): CA 54.989 54.989 52.758 2.231 RESID 233 (A): CB 18.603 18.603 20.156 -1.553 RESID 233 (A): H 8.472 8.472 7.668 0.804 RESID 234 (L): N 116.926 116.926 118.033 -1.107 RESID 234 (L): HA 4.178 4.178 4.629 -0.451 RESID 234 (L): C 179.118 179.118 177.052 2.066 RESID 234 (L): CA 57.066 57.066 55.936 1.130 RESID 234 (L): CB 42.156 42.156 43.123 -0.967 RESID 234 (L): H 8.208 8.208 7.951 0.257 RESID 235 (K): N 117.891 117.891 120.619 -2.728 RESID 235 (K): HA 4.188 4.188 4.570 -0.382 RESID 235 (K): C 178.315 178.315 176.819 1.496 RESID 235 (K): CA 57.085 57.085 54.858 2.227 RESID 235 (K): CB 32.014 32.014 31.912 0.102 RESID 235 (K): H 7.857 7.857 8.039 -0.182 RESID 236 (G): N 107.369 107.369 106.344 1.025 RESID 236 (G): C 174.493 174.493 173.842 0.651 RESID 236 (G): CA 46.354 46.354 45.091 1.263 RESID 236 (G): H 8.243 8.243 8.334 -0.091 RESID 237 (Y): N 119.546 119.546 119.656 -0.110 RESID 237 (Y): HA 4.501 4.501 4.714 -0.213 RESID 237 (Y): C 175.646 175.646 176.257 -0.611 RESID 237 (Y): CA 58.961 58.961 57.246 1.715 RESID 237 (Y): CB 39.006 39.006 38.844 0.162 RESID 237 (Y): H 8.029 8.029 7.981 0.048 RESID 238 (S): N 115.132 115.132 115.790 -0.658 RESID 238 (S): HA 4.472 4.472 4.078 0.394 RESID 238 (S): C 174.318 174.318 174.894 -0.576 RESID 238 (S): CA 58.619 58.619 59.798 -1.179 RESID 238 (S): CB 63.959 63.959 62.849 1.110 RESID 238 (S): H 7.946 7.946 8.490 -0.544 RESID 239 (M): N 121.579 121.579 120.702 0.877 RESID 239 (M): HA 4.493 4.493 4.531 -0.038 RESID 239 (M): C 175.102 175.102 175.299 -0.197 RESID 239 (M): CA 56.084 56.084 54.435 1.649 RESID 239 (M): CB 33.566 33.566 33.315 0.251 RESID 239 (M): H 8.194 8.194 7.768 0.426 N HA C CA CB H RESID 206 (F): 3.430 0.043 1.099 -0.015 0.224 0.225 RESID 207 (T): -2.430 0.048 0.106 -0.405 1.480 0.613 RESID 208 (M): -2.009 -0.016 -1.637 0.735 -0.077 0.055 RESID 209 (N): -0.193 0.257 -0.388 -2.177 0.505 -0.418 RESID 210 (D): 5.975 -0.193 1.353 1.625 0.173 -0.012 RESID 211 (T): -0.345 -0.156 -0.496 -0.063 -0.148 0.260 RESID 212 (T): -2.151 -0.163 1.084 0.216 0.484 -0.218 RESID 213 (V): 3.027 -0.053 -0.922 0.881 0.752 0.764 RESID 214 (W): 0.418 -0.060 -0.064 0.098 0.357 -0.114 RESID 215 (I): -2.624 0.110 -0.467 0.272 0.202 0.825 RESID 216 (S): 1.242 -0.133 -1.136 1.753 0.214 0.003 RESID 217 (V): -0.754 -0.203 1.487 1.508 0.237 1.084 RESID 218 (A): 2.029 -0.093 -0.732 0.801 -0.023 0.569 RESID 219 (V): -1.412 -0.124 -0.154 0.855 -0.080 1.105 RESID 220 (L): -1.557 0.131 -0.404 0.222 1.293 1.124 RESID 221 (S): -0.424 -0.098 -1.054 1.565 0.491 0.251 RESID 222 (A): 0.496 -0.223 -0.924 1.067 -0.266 0.681 RESID 223 (V): -3.388 -0.129 -0.553 0.689 -0.278 0.210 RESID 224 (I): 1.362 -0.174 -0.154 1.004 0.221 -0.090 RESID 225 (C): -1.631 -0.094 -0.736 1.646 -0.333 0.673 RESID 226 (L): -2.891 -0.010 -0.595 0.142 -0.517 0.599 RESID 227 (I): 0.700 -0.039 -0.515 0.490 -0.014 0.278 RESID 228 (I): -0.878 -0.002 -0.511 1.078 -0.029 0.531 RESID 229 (V): -0.894 -0.038 -0.836 1.127 0.121 0.924 RESID 230 (W): 0.332 -0.110 -0.660 0.486 0.161 1.000 RESID 231 (A): 0.339 -0.494 1.519 0.996 0.036 0.380 RESID 232 (V): 1.113 -0.466 2.640 3.795 -1.171 1.207 RESID 233 (A): 0.525 -0.464 1.699 2.231 -1.553 0.804 RESID 234 (L): -1.107 -0.451 2.066 1.130 -0.967 0.257 RESID 235 (K): -2.728 -0.382 1.496 2.227 0.102 -0.182 RESID 236 (G): 1.025 ----- 0.651 1.263 ----- -0.091 RESID 237 (Y): -0.110 -0.213 -0.611 1.715 0.162 0.048 RESID 238 (S): -0.658 0.394 -0.576 -1.179 1.110 -0.544 RESID 239 (M): 0.877 -0.038 -0.197 1.649 0.251 0.426 DATA CS_STAT_INFO N RMS: 1.945 ppm Count: 34 Average Difference: 0.156 +/- 1.967 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 35 Average Difference: 0.106 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 34 Average Difference: -0.026 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 35 Average Difference: -0.865 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 0.634 ppm Count: 34 Average Difference: -0.056 +/- 0.642 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 34 Average Difference: -0.389 +/- 0.469 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 205 (S): CA 58.498 58.498 60.152 -1.654 RESID 205 (S): CB 64.088 64.088 62.678 1.410 RESID 206 (F): N 121.596 121.596 124.836 -3.240 RESID 206 (F): HA 4.787 4.787 4.609 0.178 RESID 206 (F): C 175.282 175.282 175.271 0.011 RESID 206 (F): CA 57.711 57.711 58.565 -0.854 RESID 206 (F): CB 40.139 40.139 39.248 0.891 RESID 206 (F): H 8.414 8.414 8.257 0.157 RESID 207 (T): N 116.011 116.011 121.313 -5.302 RESID 207 (T): HA 4.442 4.442 4.239 0.203 RESID 207 (T): C 174.188 174.188 173.848 0.340 RESID 207 (T): CA 61.309 61.309 61.724 -0.416 RESID 207 (T): CB 70.503 70.503 69.709 0.794 RESID 207 (T): H 8.233 8.233 8.030 0.203 RESID 208 (M): N 121.915 121.915 120.498 1.417 RESID 208 (M): HA 4.475 4.475 4.189 0.286 RESID 208 (M): C 175.595 175.595 174.479 1.116 RESID 208 (M): CA 55.865 55.865 55.595 0.270 RESID 208 (M): CB 32.987 32.987 32.102 0.885 RESID 208 (M): H 8.474 8.474 8.352 0.122 RESID 209 (N): N 119.024 119.024 123.179 -4.155 RESID 209 (N): HA 4.773 4.773 4.893 -0.120 RESID 209 (N): C 175.125 175.125 174.256 0.869 RESID 209 (N): CA 53.389 53.389 53.222 0.167 RESID 209 (N): CB 39.165 39.165 39.557 -0.392 RESID 209 (N): H 8.274 8.274 8.710 -0.436 RESID 210 (D): N 119.941 119.941 122.923 -2.982 RESID 210 (D): HA 4.553 4.553 4.733 -0.180 RESID 210 (D): C 177.325 177.325 176.726 0.599 RESID 210 (D): CA 56.169 56.169 55.085 1.084 RESID 210 (D): CB 41.255 41.255 41.401 -0.145 RESID 210 (D): H 8.262 8.262 8.743 -0.481 RESID 211 (T): N 115.882 115.882 116.943 -1.061 RESID 211 (T): HA 4.107 4.107 4.197 -0.090 RESID 211 (T): C 175.855 175.855 176.651 -0.796 RESID 211 (T): CA 65.947 65.947 67.005 -1.058 RESID 211 (T): CB 68.808 68.808 68.689 0.118 RESID 211 (T): H 8.320 8.320 8.489 -0.169 RESID 212 (T): N 115.754 115.754 117.585 -1.831 RESID 212 (T): HA 4.004 4.004 4.101 -0.097 RESID 212 (T): C 177.310 177.310 176.328 0.982 RESID 212 (T): CA 66.199 66.199 65.978 0.221 RESID 212 (T): CB 68.580 68.580 68.080 0.500 RESID 212 (T): H 8.216 8.216 8.508 -0.292 RESID 213 (V): N 123.471 123.471 120.579 2.892 RESID 213 (V): HA 3.654 3.654 3.680 -0.026 RESID 213 (V): C 177.157 177.157 177.825 -0.668 RESID 213 (V): CA 66.937 66.937 66.000 0.937 RESID 213 (V): CB 31.552 31.552 31.248 0.304 RESID 213 (V): H 8.090 8.090 7.493 0.597 RESID 214 (W): N 119.814 119.814 118.933 0.881 RESID 214 (W): HA 4.421 4.421 4.479 -0.058 RESID 214 (W): C 178.622 178.622 178.533 0.089 RESID 214 (W): CA 60.857 60.857 60.447 0.410 RESID 214 (W): CB 29.477 29.477 29.140 0.337 RESID 214 (W): H 7.966 7.966 7.891 0.075 RESID 215 (I): N 118.030 118.030 121.095 -3.065 RESID 215 (I): HA 3.735 3.735 3.626 0.109 RESID 215 (I): C 177.589 177.589 177.965 -0.376 RESID 215 (I): CA 65.310 65.310 64.772 0.538 RESID 215 (I): CB 37.811 37.811 37.551 0.260 RESID 215 (I): H 8.388 8.388 7.699 0.689 RESID 216 (S): N 116.314 116.314 115.173 1.141 RESID 216 (S): HA 4.083 4.083 4.195 -0.112 RESID 216 (S): C 175.835 175.835 177.091 -1.256 RESID 216 (S): CA 63.777 63.777 62.083 1.694 RESID 216 (S): CB 62.965 62.965 62.698 0.267 RESID 216 (S): H 8.010 8.010 7.915 0.095 RESID 217 (V): N 120.711 120.711 120.974 -0.263 RESID 217 (V): HA 3.577 3.577 3.771 -0.194 RESID 217 (V): C 178.640 178.640 177.155 1.485 RESID 217 (V): CA 66.870 66.870 65.671 1.199 RESID 217 (V): CB 31.611 31.611 31.417 0.194 RESID 217 (V): H 8.381 8.381 7.284 1.097 RESID 218 (A): N 125.445 125.445 123.335 2.110 RESID 218 (A): HA 4.003 4.003 4.081 -0.078 RESID 218 (A): C 178.882 178.882 179.518 -0.636 RESID 218 (A): CA 56.052 56.052 55.224 0.828 RESID 218 (A): CB 18.212 18.212 18.302 -0.090 RESID 218 (A): H 8.565 8.565 8.014 0.551 RESID 219 (V): N 116.767 116.767 118.339 -1.572 RESID 219 (V): HA 3.555 3.555 3.674 -0.119 RESID 219 (V): C 177.632 177.632 177.718 -0.086 RESID 219 (V): CA 67.308 67.308 66.438 0.870 RESID 219 (V): CB 31.411 31.411 31.515 -0.104 RESID 219 (V): H 8.575 8.575 7.481 1.094 RESID 220 (L): N 118.644 118.644 120.145 -1.501 RESID 220 (L): HA 3.973 3.973 3.788 0.185 RESID 220 (L): C 178.641 178.641 178.904 -0.263 RESID 220 (L): CA 58.527 58.527 58.356 0.171 RESID 220 (L): CB 41.914 41.914 40.777 1.137 RESID 220 (L): H 8.434 8.434 7.322 1.112 RESID 221 (S): N 114.238 114.238 114.870 -0.632 RESID 221 (S): HA 4.026 4.026 4.089 -0.063 RESID 221 (S): C 175.620 175.620 176.463 -0.843 RESID 221 (S): CA 63.606 63.606 62.216 1.390 RESID 221 (S): CB 62.966 62.966 62.620 0.346 RESID 221 (S): H 8.478 8.478 8.061 0.417 RESID 222 (A): N 124.323 124.323 123.896 0.427 RESID 222 (A): HA 3.967 3.967 4.182 -0.215 RESID 222 (A): C 178.799 178.799 179.345 -0.546 RESID 222 (A): CA 55.796 55.796 54.576 1.220 RESID 222 (A): CB 18.003 18.003 18.277 -0.274 RESID 222 (A): H 8.160 8.160 7.380 0.780 RESID 223 (V): N 116.763 116.763 119.997 -3.234 RESID 223 (V): HA 3.534 3.534 3.590 -0.056 RESID 223 (V): C 177.402 177.402 177.872 -0.470 RESID 223 (V): CA 67.393 67.393 66.918 0.475 RESID 223 (V): CB 31.317 31.317 31.947 -0.630 RESID 223 (V): H 8.274 8.274 8.041 0.233 RESID 224 (I): N 118.686 118.686 116.498 2.188 RESID 224 (I): HA 3.633 3.633 3.818 -0.185 RESID 224 (I): C 177.422 177.422 177.566 -0.144 RESID 224 (I): CA 65.827 65.827 64.584 1.243 RESID 224 (I): CB 37.301 37.301 37.195 0.106 RESID 224 (I): H 8.375 8.375 8.396 -0.021 RESID 225 (C): N 116.617 116.617 119.109 -2.492 RESID 225 (C): HA 4.018 4.018 4.110 -0.092 RESID 225 (C): C 176.120 176.120 177.161 -1.041 RESID 225 (C): CA 65.013 65.013 64.099 0.914 RESID 225 (C): CB 26.856 26.856 26.840 0.017 RESID 225 (C): H 8.202 8.202 7.418 0.784 RESID 226 (L): N 118.552 118.552 121.910 -3.358 RESID 226 (L): HA 4.016 4.016 3.951 0.065 RESID 226 (L): C 177.990 177.990 178.901 -0.911 RESID 226 (L): CA 58.559 58.559 58.690 -0.131 RESID 226 (L): CB 41.749 41.749 41.984 -0.235 RESID 226 (L): H 8.210 8.210 7.838 0.372 RESID 227 (I): N 118.243 118.243 117.066 1.177 RESID 227 (I): HA 3.824 3.824 3.901 -0.077 RESID 227 (I): C 177.429 177.429 177.930 -0.501 RESID 227 (I): CA 65.849 65.849 65.299 0.550 RESID 227 (I): CB 37.542 37.542 37.562 -0.020 RESID 227 (I): H 8.233 8.233 7.625 0.608 RESID 228 (I): N 118.904 118.904 119.940 -1.036 RESID 228 (I): HA 3.696 3.696 3.717 -0.021 RESID 228 (I): C 177.269 177.269 178.041 -0.772 RESID 228 (I): CA 66.225 66.225 65.287 0.938 RESID 228 (I): CB 37.450 37.450 37.446 0.004 RESID 228 (I): H 8.161 8.161 7.606 0.555 RESID 229 (V): N 118.028 118.028 118.691 -0.663 RESID 229 (V): HA 3.573 3.573 3.612 -0.039 RESID 229 (V): C 177.312 177.312 178.364 -1.052 RESID 229 (V): CA 67.509 67.509 65.990 1.519 RESID 229 (V): CB 31.319 31.319 30.758 0.561 RESID 229 (V): H 8.366 8.366 7.401 0.965 RESID 230 (W): N 120.511 120.511 120.260 0.251 RESID 230 (W): HA 4.294 4.294 4.438 -0.144 RESID 230 (W): C 177.236 177.236 177.874 -0.638 RESID 230 (W): CA 60.793 60.793 60.343 0.450 RESID 230 (W): CB 29.170 29.170 29.133 0.037 RESID 230 (W): H 8.618 8.618 7.576 1.042 RESID 231 (A): N 119.679 119.679 119.829 -0.150 RESID 231 (A): HA 3.742 3.742 4.245 -0.503 RESID 231 (A): C 179.679 179.679 178.588 1.091 RESID 231 (A): CA 55.559 55.559 54.584 0.975 RESID 231 (A): CB 18.475 18.475 18.527 -0.052 RESID 231 (A): H 8.728 8.728 8.414 0.314 RESID 232 (V): N 115.974 115.974 114.754 1.220 RESID 232 (V): HA 3.733 3.733 4.262 -0.529 RESID 232 (V): C 178.103 178.103 175.001 3.102 RESID 232 (V): CA 66.138 66.138 62.278 3.860 RESID 232 (V): CB 31.855 31.855 32.624 -0.769 RESID 232 (V): H 8.453 8.453 7.486 0.967 RESID 233 (A): N 122.331 122.331 122.072 0.259 RESID 233 (A): HA 4.175 4.175 4.819 -0.644 RESID 233 (A): C 179.434 179.434 177.724 1.710 RESID 233 (A): CA 54.989 54.989 53.164 1.825 RESID 233 (A): CB 18.603 18.603 19.822 -1.218 RESID 233 (A): H 8.472 8.472 7.719 0.753 RESID 234 (L): N 116.926 116.926 117.617 -0.691 RESID 234 (L): HA 4.178 4.178 4.519 -0.341 RESID 234 (L): C 179.118 179.118 177.585 1.533 RESID 234 (L): CA 57.066 57.066 56.135 0.931 RESID 234 (L): CB 42.156 42.156 42.623 -0.467 RESID 234 (L): H 8.208 8.208 8.108 0.100 RESID 235 (K): N 117.891 117.891 120.232 -2.341 RESID 235 (K): HA 4.188 4.188 4.453 -0.265 RESID 235 (K): C 178.315 178.315 176.438 1.877 RESID 235 (K): CA 57.085 57.085 55.393 1.692 RESID 235 (K): CB 32.014 32.014 33.133 -1.119 RESID 235 (K): H 7.857 7.857 7.925 -0.068 RESID 236 (G): N 107.369 107.369 108.067 -0.698 RESID 236 (G): C 174.493 174.493 174.900 -0.407 RESID 236 (G): CA 46.354 46.354 44.956 1.398 RESID 236 (G): H 8.243 8.243 8.027 0.216 RESID 237 (Y): N 119.546 119.546 120.463 -0.917 RESID 237 (Y): HA 4.501 4.501 4.478 0.023 RESID 237 (Y): C 175.646 175.646 176.381 -0.735 RESID 237 (Y): CA 58.961 58.961 57.844 1.117 RESID 237 (Y): CB 39.006 39.006 37.636 1.370 RESID 237 (Y): H 8.029 8.029 8.777 -0.748 RESID 238 (S): N 115.132 115.132 116.823 -1.691 RESID 238 (S): HA 4.472 4.472 4.105 0.367 RESID 238 (S): C 174.318 174.318 174.684 -0.366 RESID 238 (S): CA 58.619 58.619 60.598 -1.979 RESID 238 (S): CB 63.959 63.959 63.038 0.921 RESID 238 (S): H 7.946 7.946 8.031 -0.085 RESID 239 (M): N 121.579 121.579 120.497 1.082 RESID 239 (M): HA 4.493 4.493 4.605 -0.112 RESID 239 (M): C 175.102 175.102 175.426 -0.324 RESID 239 (M): CA 56.084 56.084 54.727 1.357 RESID 239 (M): CB 33.566 33.566 33.474 0.092 RESID 239 (M): H 8.194 8.194 7.507 0.687 N HA C CA CB H RESID 206 (F): -3.240 0.178 0.011 -0.854 0.891 0.157 RESID 207 (T): -5.302 0.203 0.340 -0.416 0.794 0.203 RESID 208 (M): 1.417 0.286 1.116 0.270 0.885 0.122 RESID 209 (N): -4.155 -0.120 0.869 0.167 -0.392 -0.436 RESID 210 (D): -2.982 -0.180 0.599 1.084 -0.145 -0.481 RESID 211 (T): -1.061 -0.090 -0.796 -1.058 0.118 -0.169 RESID 212 (T): -1.831 -0.097 0.982 0.221 0.500 -0.292 RESID 213 (V): 2.892 -0.026 -0.668 0.937 0.304 0.597 RESID 214 (W): 0.881 -0.058 0.089 0.410 0.337 0.075 RESID 215 (I): -3.065 0.109 -0.376 0.538 0.260 0.689 RESID 216 (S): 1.141 -0.112 -1.256 1.694 0.267 0.095 RESID 217 (V): -0.263 -0.194 1.485 1.199 0.194 1.097 RESID 218 (A): 2.110 -0.078 -0.636 0.828 -0.090 0.551 RESID 219 (V): -1.572 -0.119 -0.086 0.870 -0.104 1.094 RESID 220 (L): -1.501 0.185 -0.263 0.171 1.137 1.112 RESID 221 (S): -0.632 -0.063 -0.843 1.390 0.346 0.417 RESID 222 (A): 0.427 -0.215 -0.546 1.220 -0.274 0.780 RESID 223 (V): -3.234 -0.056 -0.470 0.475 -0.630 0.233 RESID 224 (I): 2.188 -0.185 -0.144 1.243 0.106 -0.021 RESID 225 (C): -2.492 -0.092 -1.041 0.914 0.017 0.784 RESID 226 (L): -3.358 0.065 -0.911 -0.131 -0.235 0.372 RESID 227 (I): 1.177 -0.077 -0.501 0.550 -0.020 0.608 RESID 228 (I): -1.036 -0.021 -0.772 0.938 0.004 0.555 RESID 229 (V): -0.663 -0.039 -1.052 1.519 0.561 0.965 RESID 230 (W): 0.251 -0.144 -0.638 0.450 0.037 1.042 RESID 231 (A): -0.150 -0.503 1.091 0.975 -0.052 0.314 RESID 232 (V): 1.220 -0.529 3.102 3.860 -0.769 0.967 RESID 233 (A): 0.259 -0.644 1.710 1.825 -1.218 0.753 RESID 234 (L): -0.691 -0.341 1.533 0.931 -0.467 0.100 RESID 235 (K): -2.341 -0.265 1.877 1.692 -1.119 -0.068 RESID 236 (G): -0.698 ----- -0.407 1.398 ----- 0.216 RESID 237 (Y): -0.917 0.023 -0.735 1.117 1.370 -0.748 RESID 238 (S): -1.691 0.367 -0.366 -1.979 0.921 -0.085 RESID 239 (M): 1.082 -0.112 -0.324 1.357 0.092 0.687 DATA CS_STAT_INFO N RMS: 2.097 ppm Count: 34 Average Difference: 0.819 +/- 1.960 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 35 Average Difference: 0.083 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 34 Average Difference: -0.058 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 35 Average Difference: -0.690 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 0.632 ppm Count: 34 Average Difference: -0.148 +/- 0.624 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 34 Average Difference: -0.361 +/- 0.491 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 205 (S): CA 58.498 58.498 57.827 0.671 RESID 205 (S): CB 64.088 64.088 64.903 -0.815 RESID 206 (F): N 121.596 121.596 122.850 -1.254 RESID 206 (F): HA 4.787 4.787 4.696 0.091 RESID 206 (F): C 175.282 175.282 175.256 0.026 RESID 206 (F): CA 57.711 57.711 58.030 -0.319 RESID 206 (F): CB 40.139 40.139 41.664 -1.525 RESID 206 (F): H 8.414 8.414 8.367 0.047 RESID 207 (T): N 116.011 116.011 120.435 -4.424 RESID 207 (T): HA 4.442 4.442 4.682 -0.240 RESID 207 (T): C 174.188 174.188 175.039 -0.851 RESID 207 (T): CA 61.309 61.309 61.549 -0.240 RESID 207 (T): CB 70.503 70.503 70.152 0.351 RESID 207 (T): H 8.233 8.233 8.488 -0.255 RESID 208 (M): N 121.915 121.915 120.146 1.769 RESID 208 (M): HA 4.475 4.475 4.045 0.430 RESID 208 (M): C 175.595 175.595 176.464 -0.869 RESID 208 (M): CA 55.865 55.865 57.248 -1.383 RESID 208 (M): CB 32.987 32.987 30.526 2.461 RESID 208 (M): H 8.474 8.474 8.821 -0.347 RESID 209 (N): N 119.024 119.024 121.979 -2.955 RESID 209 (N): HA 4.773 4.773 4.643 0.130 RESID 209 (N): C 175.125 175.125 174.472 0.653 RESID 209 (N): CA 53.389 53.389 53.714 -0.325 RESID 209 (N): CB 39.165 39.165 38.881 0.284 RESID 209 (N): H 8.274 8.274 8.170 0.104 RESID 210 (D): N 119.941 119.941 119.453 0.488 RESID 210 (D): HA 4.553 4.553 4.577 -0.024 RESID 210 (D): C 177.325 177.325 176.290 1.035 RESID 210 (D): CA 56.169 56.169 54.476 1.693 RESID 210 (D): CB 41.255 41.255 41.000 0.255 RESID 210 (D): H 8.262 8.262 8.536 -0.274 RESID 211 (T): N 115.882 115.882 116.097 -0.215 RESID 211 (T): HA 4.107 4.107 4.298 -0.191 RESID 211 (T): C 175.855 175.855 176.511 -0.656 RESID 211 (T): CA 65.947 65.947 66.106 -0.159 RESID 211 (T): CB 68.808 68.808 68.674 0.134 RESID 211 (T): H 8.320 8.320 8.034 0.286 RESID 212 (T): N 115.754 115.754 117.829 -2.075 RESID 212 (T): HA 4.004 4.004 4.061 -0.057 RESID 212 (T): C 177.310 177.310 176.209 1.101 RESID 212 (T): CA 66.199 66.199 65.933 0.265 RESID 212 (T): CB 68.580 68.580 67.987 0.593 RESID 212 (T): H 8.216 8.216 8.469 -0.253 RESID 213 (V): N 123.471 123.471 120.557 2.914 RESID 213 (V): HA 3.654 3.654 3.591 0.063 RESID 213 (V): C 177.157 177.157 177.958 -0.801 RESID 213 (V): CA 66.937 66.937 65.677 1.260 RESID 213 (V): CB 31.552 31.552 31.198 0.354 RESID 213 (V): H 8.090 8.090 7.179 0.911 RESID 214 (W): N 119.814 119.814 118.906 0.908 RESID 214 (W): HA 4.421 4.421 4.489 -0.068 RESID 214 (W): C 178.622 178.622 178.625 -0.003 RESID 214 (W): CA 60.857 60.857 60.625 0.232 RESID 214 (W): CB 29.477 29.477 29.200 0.278 RESID 214 (W): H 7.966 7.966 7.933 0.033 RESID 215 (I): N 118.030 118.030 121.238 -3.208 RESID 215 (I): HA 3.735 3.735 3.602 0.133 RESID 215 (I): C 177.589 177.589 177.900 -0.311 RESID 215 (I): CA 65.310 65.310 64.692 0.618 RESID 215 (I): CB 37.811 37.811 37.576 0.235 RESID 215 (I): H 8.388 8.388 7.612 0.776 RESID 216 (S): N 116.314 116.314 115.754 0.560 RESID 216 (S): HA 4.083 4.083 4.152 -0.069 RESID 216 (S): C 175.835 175.835 177.091 -1.256 RESID 216 (S): CA 63.777 63.777 62.165 1.612 RESID 216 (S): CB 62.965 62.965 62.761 0.204 RESID 216 (S): H 8.010 8.010 8.255 -0.245 RESID 217 (V): N 120.711 120.711 122.365 -1.654 RESID 217 (V): HA 3.577 3.577 3.869 -0.292 RESID 217 (V): C 178.640 178.640 177.586 1.054 RESID 217 (V): CA 66.870 66.870 64.515 2.355 RESID 217 (V): CB 31.611 31.611 30.869 0.742 RESID 217 (V): H 8.381 8.381 7.299 1.082 RESID 218 (A): N 125.445 125.445 123.714 1.731 RESID 218 (A): HA 4.003 4.003 4.090 -0.087 RESID 218 (A): C 178.882 178.882 179.981 -1.099 RESID 218 (A): CA 56.052 56.052 55.240 0.812 RESID 218 (A): CB 18.212 18.212 18.278 -0.066 RESID 218 (A): H 8.565 8.565 7.941 0.624 RESID 219 (V): N 116.767 116.767 118.135 -1.368 RESID 219 (V): HA 3.555 3.555 3.572 -0.017 RESID 219 (V): C 177.632 177.632 177.929 -0.297 RESID 219 (V): CA 67.308 67.308 66.198 1.110 RESID 219 (V): CB 31.411 31.411 31.571 -0.160 RESID 219 (V): H 8.575 8.575 7.578 0.997 RESID 220 (L): N 118.644 118.644 119.873 -1.229 RESID 220 (L): HA 3.973 3.973 3.832 0.141 RESID 220 (L): C 178.641 178.641 178.974 -0.333 RESID 220 (L): CA 58.527 58.527 58.287 0.240 RESID 220 (L): CB 41.914 41.914 40.840 1.074 RESID 220 (L): H 8.434 8.434 7.452 0.982 RESID 221 (S): N 114.238 114.238 114.718 -0.480 RESID 221 (S): HA 4.026 4.026 4.088 -0.062 RESID 221 (S): C 175.620 175.620 176.631 -1.011 RESID 221 (S): CA 63.606 63.606 61.863 1.743 RESID 221 (S): CB 62.966 62.966 62.868 0.098 RESID 221 (S): H 8.478 8.478 7.946 0.532 RESID 222 (A): N 124.323 124.323 124.216 0.107 RESID 222 (A): HA 3.967 3.967 4.190 -0.223 RESID 222 (A): C 178.799 178.799 179.481 -0.682 RESID 222 (A): CA 55.796 55.796 54.599 1.197 RESID 222 (A): CB 18.003 18.003 18.320 -0.317 RESID 222 (A): H 8.160 8.160 7.478 0.682 RESID 223 (V): N 116.763 116.763 120.020 -3.257 RESID 223 (V): HA 3.534 3.534 3.594 -0.060 RESID 223 (V): C 177.402 177.402 177.870 -0.468 RESID 223 (V): CA 67.393 67.393 66.891 0.502 RESID 223 (V): CB 31.317 31.317 31.924 -0.607 RESID 223 (V): H 8.274 8.274 8.081 0.193 RESID 224 (I): N 118.686 118.686 117.229 1.457 RESID 224 (I): HA 3.633 3.633 3.783 -0.150 RESID 224 (I): C 177.422 177.422 177.539 -0.117 RESID 224 (I): CA 65.827 65.827 64.727 1.100 RESID 224 (I): CB 37.301 37.301 37.115 0.186 RESID 224 (I): H 8.375 8.375 8.633 -0.258 RESID 225 (C): N 116.617 116.617 118.451 -1.834 RESID 225 (C): HA 4.018 4.018 4.196 -0.178 RESID 225 (C): C 176.120 176.120 176.639 -0.519 RESID 225 (C): CA 65.013 65.013 61.979 3.034 RESID 225 (C): CB 26.856 26.856 26.375 0.481 RESID 225 (C): H 8.202 8.202 7.618 0.584 RESID 226 (L): N 118.552 118.552 121.373 -2.821 RESID 226 (L): HA 4.016 4.016 3.927 0.089 RESID 226 (L): C 177.990 177.990 178.791 -0.801 RESID 226 (L): CA 58.559 58.559 58.300 0.259 RESID 226 (L): CB 41.749 41.749 42.229 -0.480 RESID 226 (L): H 8.210 8.210 7.578 0.632 RESID 227 (I): N 118.243 118.243 117.785 0.458 RESID 227 (I): HA 3.824 3.824 3.942 -0.118 RESID 227 (I): C 177.429 177.429 177.879 -0.450 RESID 227 (I): CA 65.849 65.849 65.458 0.391 RESID 227 (I): CB 37.542 37.542 37.593 -0.051 RESID 227 (I): H 8.233 8.233 8.224 0.009 RESID 228 (I): N 118.904 118.904 120.073 -1.169 RESID 228 (I): HA 3.696 3.696 3.709 -0.013 RESID 228 (I): C 177.269 177.269 177.932 -0.663 RESID 228 (I): CA 66.225 66.225 65.191 1.034 RESID 228 (I): CB 37.450 37.450 37.462 -0.012 RESID 228 (I): H 8.161 8.161 7.651 0.510 RESID 229 (V): N 118.028 118.028 118.966 -0.938 RESID 229 (V): HA 3.573 3.573 3.644 -0.071 RESID 229 (V): C 177.312 177.312 178.046 -0.734 RESID 229 (V): CA 67.509 67.509 66.370 1.139 RESID 229 (V): CB 31.319 31.319 31.169 0.150 RESID 229 (V): H 8.366 8.366 7.257 1.109 RESID 230 (W): N 120.511 120.511 120.158 0.353 RESID 230 (W): HA 4.294 4.294 4.466 -0.172 RESID 230 (W): C 177.236 177.236 177.948 -0.712 RESID 230 (W): CA 60.793 60.793 60.131 0.662 RESID 230 (W): CB 29.170 29.170 28.992 0.177 RESID 230 (W): H 8.618 8.618 7.626 0.992 RESID 231 (A): N 119.679 119.679 119.438 0.241 RESID 231 (A): HA 3.742 3.742 4.234 -0.492 RESID 231 (A): C 179.679 179.679 178.206 1.473 RESID 231 (A): CA 55.559 55.559 54.646 0.913 RESID 231 (A): CB 18.475 18.475 18.447 0.028 RESID 231 (A): H 8.728 8.728 8.488 0.240 RESID 232 (V): N 115.974 115.974 115.190 0.784 RESID 232 (V): HA 3.733 3.733 4.241 -0.508 RESID 232 (V): C 178.103 178.103 175.270 2.833 RESID 232 (V): CA 66.138 66.138 62.579 3.559 RESID 232 (V): CB 31.855 31.855 32.871 -1.016 RESID 232 (V): H 8.453 8.453 7.234 1.219 RESID 233 (A): N 122.331 122.331 122.268 0.063 RESID 233 (A): HA 4.175 4.175 4.692 -0.517 RESID 233 (A): C 179.434 179.434 177.639 1.795 RESID 233 (A): CA 54.989 54.989 53.914 1.075 RESID 233 (A): CB 18.603 18.603 19.729 -1.126 RESID 233 (A): H 8.472 8.472 7.846 0.626 RESID 234 (L): N 116.926 116.926 118.167 -1.241 RESID 234 (L): HA 4.178 4.178 4.542 -0.364 RESID 234 (L): C 179.118 179.118 177.598 1.520 RESID 234 (L): CA 57.066 57.066 55.776 1.290 RESID 234 (L): CB 42.156 42.156 42.845 -0.689 RESID 234 (L): H 8.208 8.208 8.154 0.054 RESID 235 (K): N 117.891 117.891 119.576 -1.685 RESID 235 (K): HA 4.188 4.188 4.431 -0.243 RESID 235 (K): C 178.315 178.315 176.874 1.441 RESID 235 (K): CA 57.085 57.085 55.971 1.114 RESID 235 (K): CB 32.014 32.014 32.995 -0.981 RESID 235 (K): H 7.857 7.857 7.963 -0.106 RESID 236 (G): N 107.369 107.369 106.142 1.227 RESID 236 (G): C 174.493 174.493 173.313 1.180 RESID 236 (G): CA 46.354 46.354 45.305 1.049 RESID 236 (G): H 8.243 8.243 7.881 0.362 RESID 237 (Y): N 119.546 119.546 115.903 3.643 RESID 237 (Y): HA 4.501 4.501 4.146 0.355 RESID 237 (Y): C 175.646 175.646 175.689 -0.043 RESID 237 (Y): CA 58.961 58.961 57.484 1.477 RESID 237 (Y): CB 39.006 39.006 35.116 3.890 RESID 237 (Y): H 8.029 8.029 7.831 0.198 RESID 238 (S): N 115.132 115.132 114.616 0.516 RESID 238 (S): HA 4.472 4.472 4.395 0.077 RESID 238 (S): C 174.318 174.318 175.160 -0.842 RESID 238 (S): CA 58.619 58.619 60.029 -1.410 RESID 238 (S): CB 63.959 63.959 63.596 0.362 RESID 238 (S): H 7.946 7.946 8.452 -0.506 RESID 239 (M): N 121.579 121.579 121.067 0.512 RESID 239 (M): HA 4.493 4.493 4.646 -0.153 RESID 239 (M): C 175.102 175.102 175.412 -0.310 RESID 239 (M): CA 56.084 56.084 55.001 1.083 RESID 239 (M): CB 33.566 33.566 32.594 0.972 RESID 239 (M): H 8.194 8.194 8.256 -0.062 N HA C CA CB H RESID 206 (F): -1.254 0.091 0.026 -0.319 -1.525 0.047 RESID 207 (T): -4.424 -0.240 -0.851 -0.240 0.351 -0.255 RESID 208 (M): 1.769 0.430 -0.869 -1.383 2.461 -0.347 RESID 209 (N): -2.955 0.130 0.653 -0.325 0.284 0.104 RESID 210 (D): 0.488 -0.024 1.035 1.693 0.255 -0.274 RESID 211 (T): -0.215 -0.191 -0.656 -0.159 0.134 0.286 RESID 212 (T): -2.075 -0.057 1.101 0.265 0.593 -0.253 RESID 213 (V): 2.914 0.063 -0.801 1.260 0.354 0.911 RESID 214 (W): 0.908 -0.068 -0.003 0.232 0.278 0.033 RESID 215 (I): -3.208 0.133 -0.311 0.618 0.235 0.776 RESID 216 (S): 0.560 -0.069 -1.256 1.612 0.204 -0.245 RESID 217 (V): -1.654 -0.292 1.054 2.355 0.742 1.082 RESID 218 (A): 1.731 -0.087 -1.099 0.812 -0.066 0.624 RESID 219 (V): -1.368 -0.017 -0.297 1.110 -0.160 0.997 RESID 220 (L): -1.229 0.141 -0.333 0.240 1.074 0.982 RESID 221 (S): -0.480 -0.062 -1.011 1.743 0.098 0.532 RESID 222 (A): 0.107 -0.223 -0.682 1.197 -0.317 0.682 RESID 223 (V): -3.257 -0.060 -0.468 0.502 -0.607 0.193 RESID 224 (I): 1.457 -0.150 -0.117 1.100 0.186 -0.258 RESID 225 (C): -1.834 -0.178 -0.519 3.034 0.481 0.584 RESID 226 (L): -2.821 0.089 -0.801 0.259 -0.480 0.632 RESID 227 (I): 0.458 -0.118 -0.450 0.391 -0.051 0.009 RESID 228 (I): -1.169 -0.013 -0.663 1.034 -0.012 0.510 RESID 229 (V): -0.938 -0.071 -0.734 1.139 0.150 1.109 RESID 230 (W): 0.353 -0.172 -0.712 0.662 0.177 0.992 RESID 231 (A): 0.241 -0.492 1.473 0.913 0.028 0.240 RESID 232 (V): 0.784 -0.508 2.833 3.559 -1.016 1.219 RESID 233 (A): 0.063 -0.517 1.795 1.075 -1.126 0.626 RESID 234 (L): -1.241 -0.364 1.520 1.290 -0.689 0.054 RESID 235 (K): -1.685 -0.243 1.441 1.114 -0.981 -0.106 RESID 236 (G): 1.227 ----- 1.180 1.049 ----- 0.362 RESID 237 (Y): 3.643 0.355 -0.043 1.477 3.890 0.198 RESID 238 (S): 0.516 0.077 -0.842 -1.410 0.362 -0.506 RESID 239 (M): 0.512 -0.153 -0.310 1.083 0.972 -0.062 DATA CS_STAT_INFO N RMS: 1.830 ppm Count: 34 Average Difference: 0.414 +/- 1.809 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 35 Average Difference: 0.065 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 34 Average Difference: -0.008 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 35 Average Difference: -0.847 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 34 Average Difference: -0.161 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 34 Average Difference: -0.338 +/- 0.492 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 205 (S): CA 58.498 58.498 58.235 0.263 RESID 205 (S): CB 64.088 64.088 64.020 0.067 RESID 206 (F): N 121.596 121.596 120.992 0.604 RESID 206 (F): HA 4.787 4.787 4.410 0.377 RESID 206 (F): C 175.282 175.282 174.241 1.041 RESID 206 (F): CA 57.711 57.711 58.222 -0.511 RESID 206 (F): CB 40.139 40.139 38.659 1.480 RESID 206 (F): H 8.414 8.414 7.762 0.652 RESID 207 (T): N 116.011 116.011 112.159 3.852 RESID 207 (T): HA 4.442 4.442 4.594 -0.152 RESID 207 (T): C 174.188 174.188 173.825 0.363 RESID 207 (T): CA 61.309 61.309 61.847 -0.538 RESID 207 (T): CB 70.503 70.503 69.776 0.727 RESID 207 (T): H 8.233 8.233 8.340 -0.107 RESID 208 (M): N 121.915 121.915 120.372 1.543 RESID 208 (M): HA 4.475 4.475 4.628 -0.153 RESID 208 (M): C 175.595 175.595 175.283 0.312 RESID 208 (M): CA 55.865 55.865 57.218 -1.353 RESID 208 (M): CB 32.987 32.987 33.144 -0.157 RESID 208 (M): H 8.474 8.474 7.866 0.608 RESID 209 (N): N 119.024 119.024 119.230 -0.206 RESID 209 (N): HA 4.773 4.773 4.625 0.148 RESID 209 (N): C 175.125 175.125 176.276 -1.151 RESID 209 (N): CA 53.389 53.389 54.351 -0.962 RESID 209 (N): CB 39.165 39.165 38.296 0.869 RESID 209 (N): H 8.274 8.274 8.529 -0.255 RESID 210 (D): N 119.941 119.941 118.241 1.700 RESID 210 (D): HA 4.553 4.553 4.403 0.150 RESID 210 (D): C 177.325 177.325 177.518 -0.193 RESID 210 (D): CA 56.169 56.169 56.384 -0.215 RESID 210 (D): CB 41.255 41.255 40.150 1.105 RESID 210 (D): H 8.262 8.262 8.634 -0.372 RESID 211 (T): N 115.882 115.882 117.028 -1.146 RESID 211 (T): HA 4.107 4.107 4.230 -0.123 RESID 211 (T): C 175.855 175.855 176.951 -1.096 RESID 211 (T): CA 65.947 65.947 65.983 -0.036 RESID 211 (T): CB 68.808 68.808 68.833 -0.025 RESID 211 (T): H 8.320 8.320 7.644 0.676 RESID 212 (T): N 115.754 115.754 118.349 -2.595 RESID 212 (T): HA 4.004 4.004 4.064 -0.060 RESID 212 (T): C 177.310 177.310 175.779 1.531 RESID 212 (T): CA 66.199 66.199 66.605 -0.406 RESID 212 (T): CB 68.580 68.580 68.243 0.338 RESID 212 (T): H 8.216 8.216 7.966 0.250 RESID 213 (V): N 123.471 123.471 120.728 2.743 RESID 213 (V): HA 3.654 3.654 3.596 0.058 RESID 213 (V): C 177.157 177.157 177.403 -0.246 RESID 213 (V): CA 66.937 66.937 65.804 1.133 RESID 213 (V): CB 31.552 31.552 31.262 0.289 RESID 213 (V): H 8.090 8.090 7.358 0.732 RESID 214 (W): N 119.814 119.814 118.695 1.119 RESID 214 (W): HA 4.421 4.421 4.484 -0.063 RESID 214 (W): C 178.622 178.622 178.472 0.150 RESID 214 (W): CA 60.857 60.857 60.220 0.637 RESID 214 (W): CB 29.477 29.477 29.354 0.123 RESID 214 (W): H 7.966 7.966 7.790 0.176 RESID 215 (I): N 118.030 118.030 120.973 -2.943 RESID 215 (I): HA 3.735 3.735 3.597 0.138 RESID 215 (I): C 177.589 177.589 177.992 -0.403 RESID 215 (I): CA 65.310 65.310 64.926 0.384 RESID 215 (I): CB 37.811 37.811 37.493 0.318 RESID 215 (I): H 8.388 8.388 7.598 0.790 RESID 216 (S): N 116.314 116.314 115.165 1.149 RESID 216 (S): HA 4.083 4.083 4.182 -0.099 RESID 216 (S): C 175.835 175.835 177.057 -1.222 RESID 216 (S): CA 63.777 63.777 62.198 1.579 RESID 216 (S): CB 62.965 62.965 62.729 0.236 RESID 216 (S): H 8.010 8.010 8.041 -0.031 RESID 217 (V): N 120.711 120.711 121.110 -0.399 RESID 217 (V): HA 3.577 3.577 3.805 -0.228 RESID 217 (V): C 178.640 178.640 177.132 1.508 RESID 217 (V): CA 66.870 66.870 65.374 1.496 RESID 217 (V): CB 31.611 31.611 31.515 0.097 RESID 217 (V): H 8.381 8.381 7.433 0.948 RESID 218 (A): N 125.445 125.445 123.123 2.322 RESID 218 (A): HA 4.003 4.003 4.093 -0.090 RESID 218 (A): C 178.882 178.882 179.670 -0.788 RESID 218 (A): CA 56.052 56.052 55.401 0.651 RESID 218 (A): CB 18.212 18.212 18.166 0.046 RESID 218 (A): H 8.565 8.565 7.893 0.672 RESID 219 (V): N 116.767 116.767 118.155 -1.388 RESID 219 (V): HA 3.555 3.555 3.586 -0.031 RESID 219 (V): C 177.632 177.632 177.867 -0.235 RESID 219 (V): CA 67.308 67.308 66.156 1.152 RESID 219 (V): CB 31.411 31.411 31.543 -0.132 RESID 219 (V): H 8.575 8.575 7.714 0.861 RESID 220 (L): N 118.644 118.644 119.729 -1.085 RESID 220 (L): HA 3.973 3.973 3.852 0.121 RESID 220 (L): C 178.641 178.641 178.772 -0.131 RESID 220 (L): CA 58.527 58.527 58.279 0.248 RESID 220 (L): CB 41.914 41.914 40.906 1.008 RESID 220 (L): H 8.434 8.434 7.422 1.012 RESID 221 (S): N 114.238 114.238 114.502 -0.264 RESID 221 (S): HA 4.026 4.026 4.087 -0.061 RESID 221 (S): C 175.620 175.620 176.474 -0.854 RESID 221 (S): CA 63.606 63.606 61.650 1.956 RESID 221 (S): CB 62.966 62.966 63.051 -0.085 RESID 221 (S): H 8.478 8.478 7.813 0.665 RESID 222 (A): N 124.323 124.323 123.825 0.498 RESID 222 (A): HA 3.967 3.967 4.197 -0.230 RESID 222 (A): C 178.799 178.799 179.729 -0.930 RESID 222 (A): CA 55.796 55.796 54.627 1.169 RESID 222 (A): CB 18.003 18.003 18.359 -0.356 RESID 222 (A): H 8.160 8.160 7.276 0.884 RESID 223 (V): N 116.763 116.763 120.247 -3.484 RESID 223 (V): HA 3.534 3.534 3.650 -0.116 RESID 223 (V): C 177.402 177.402 177.905 -0.503 RESID 223 (V): CA 67.393 67.393 66.797 0.596 RESID 223 (V): CB 31.317 31.317 31.652 -0.335 RESID 223 (V): H 8.274 8.274 8.113 0.161 RESID 224 (I): N 118.686 118.686 117.327 1.359 RESID 224 (I): HA 3.633 3.633 3.823 -0.190 RESID 224 (I): C 177.422 177.422 177.740 -0.318 RESID 224 (I): CA 65.827 65.827 64.997 0.830 RESID 224 (I): CB 37.301 37.301 37.168 0.133 RESID 224 (I): H 8.375 8.375 8.312 0.063 RESID 225 (C): N 116.617 116.617 117.905 -1.288 RESID 225 (C): HA 4.018 4.018 4.234 -0.216 RESID 225 (C): C 176.120 176.120 176.775 -0.655 RESID 225 (C): CA 65.013 65.013 62.807 2.206 RESID 225 (C): CB 26.856 26.856 26.428 0.428 RESID 225 (C): H 8.202 8.202 7.474 0.728 RESID 226 (L): N 118.552 118.552 121.564 -3.012 RESID 226 (L): HA 4.016 4.016 3.925 0.091 RESID 226 (L): C 177.990 177.990 178.909 -0.919 RESID 226 (L): CA 58.559 58.559 58.322 0.236 RESID 226 (L): CB 41.749 41.749 42.142 -0.393 RESID 226 (L): H 8.210 8.210 7.576 0.634 RESID 227 (I): N 118.243 118.243 117.417 0.826 RESID 227 (I): HA 3.824 3.824 3.942 -0.118 RESID 227 (I): C 177.429 177.429 177.882 -0.453 RESID 227 (I): CA 65.849 65.849 65.376 0.473 RESID 227 (I): CB 37.542 37.542 37.562 -0.020 RESID 227 (I): H 8.233 8.233 7.900 0.333 RESID 228 (I): N 118.904 118.904 119.900 -0.996 RESID 228 (I): HA 3.696 3.696 3.696 -0.000 RESID 228 (I): C 177.269 177.269 177.941 -0.672 RESID 228 (I): CA 66.225 66.225 65.134 1.091 RESID 228 (I): CB 37.450 37.450 37.373 0.077 RESID 228 (I): H 8.161 8.161 7.562 0.599 RESID 229 (V): N 118.028 118.028 119.151 -1.123 RESID 229 (V): HA 3.573 3.573 3.593 -0.020 RESID 229 (V): C 177.312 177.312 178.156 -0.844 RESID 229 (V): CA 67.509 67.509 66.517 0.992 RESID 229 (V): CB 31.319 31.319 31.120 0.199 RESID 229 (V): H 8.366 8.366 7.378 0.988 RESID 230 (W): N 120.511 120.511 120.190 0.321 RESID 230 (W): HA 4.294 4.294 4.401 -0.107 RESID 230 (W): C 177.236 177.236 177.897 -0.661 RESID 230 (W): CA 60.793 60.793 60.235 0.558 RESID 230 (W): CB 29.170 29.170 28.948 0.222 RESID 230 (W): H 8.618 8.618 7.588 1.030 RESID 231 (A): N 119.679 119.679 119.261 0.418 RESID 231 (A): HA 3.742 3.742 4.261 -0.519 RESID 231 (A): C 179.679 179.679 178.182 1.497 RESID 231 (A): CA 55.559 55.559 54.534 1.025 RESID 231 (A): CB 18.475 18.475 18.475 -0.000 RESID 231 (A): H 8.728 8.728 8.332 0.396 RESID 232 (V): N 115.974 115.974 114.817 1.157 RESID 232 (V): HA 3.733 3.733 4.261 -0.528 RESID 232 (V): C 178.103 178.103 175.612 2.491 RESID 232 (V): CA 66.138 66.138 62.269 3.869 RESID 232 (V): CB 31.855 31.855 32.861 -1.006 RESID 232 (V): H 8.453 8.453 7.233 1.220 RESID 233 (A): N 122.331 122.331 121.733 0.598 RESID 233 (A): HA 4.175 4.175 4.041 0.134 RESID 233 (A): C 179.434 179.434 177.532 1.902 RESID 233 (A): CA 54.989 54.989 53.101 1.888 RESID 233 (A): CB 18.603 18.603 20.152 -1.550 RESID 233 (A): H 8.472 8.472 7.794 0.678 RESID 234 (L): N 116.926 116.926 118.389 -1.463 RESID 234 (L): HA 4.178 4.178 4.585 -0.407 RESID 234 (L): C 179.118 179.118 176.331 2.787 RESID 234 (L): CA 57.066 57.066 55.163 1.903 RESID 234 (L): CB 42.156 42.156 42.755 -0.599 RESID 234 (L): H 8.208 8.208 7.836 0.372 RESID 235 (K): N 117.891 117.891 119.927 -2.036 RESID 235 (K): HA 4.188 4.188 4.527 -0.339 RESID 235 (K): C 178.315 178.315 176.293 2.022 RESID 235 (K): CA 57.085 57.085 55.420 1.665 RESID 235 (K): CB 32.014 32.014 32.320 -0.306 RESID 235 (K): H 7.857 7.857 8.075 -0.218 RESID 236 (G): N 107.369 107.369 107.215 0.154 RESID 236 (G): C 174.493 174.493 173.209 1.284 RESID 236 (G): CA 46.354 46.354 45.195 1.159 RESID 236 (G): H 8.243 8.243 8.266 -0.023 RESID 237 (Y): N 119.546 119.546 118.082 1.464 RESID 237 (Y): HA 4.501 4.501 4.814 -0.313 RESID 237 (Y): C 175.646 175.646 176.175 -0.529 RESID 237 (Y): CA 58.961 58.961 57.696 1.265 RESID 237 (Y): CB 39.006 39.006 39.047 -0.041 RESID 237 (Y): H 8.029 8.029 7.901 0.128 RESID 238 (S): N 115.132 115.132 115.465 -0.333 RESID 238 (S): HA 4.472 4.472 4.420 0.052 RESID 238 (S): C 174.318 174.318 175.107 -0.789 RESID 238 (S): CA 58.619 58.619 59.829 -1.210 RESID 238 (S): CB 63.959 63.959 63.225 0.734 RESID 238 (S): H 7.946 7.946 8.152 -0.206 RESID 239 (M): N 121.579 121.579 121.924 -0.345 RESID 239 (M): HA 4.493 4.493 4.522 -0.029 RESID 239 (M): C 175.102 175.102 175.725 -0.623 RESID 239 (M): CA 56.084 56.084 55.778 0.306 RESID 239 (M): CB 33.566 33.566 32.652 0.914 RESID 239 (M): H 8.194 8.194 8.224 -0.030 N HA C CA CB H RESID 206 (F): 0.604 0.377 1.041 -0.511 1.480 0.652 RESID 207 (T): 3.852 -0.152 0.363 -0.538 0.727 -0.107 RESID 208 (M): 1.543 -0.153 0.312 -1.353 -0.157 0.608 RESID 209 (N): -0.206 0.148 -1.151 -0.962 0.869 -0.255 RESID 210 (D): 1.700 0.150 -0.193 -0.215 1.105 -0.372 RESID 211 (T): -1.146 -0.123 -1.096 -0.036 -0.025 0.676 RESID 212 (T): -2.595 -0.060 1.531 -0.406 0.338 0.250 RESID 213 (V): 2.743 0.058 -0.246 1.133 0.289 0.732 RESID 214 (W): 1.119 -0.063 0.150 0.637 0.123 0.176 RESID 215 (I): -2.943 0.138 -0.403 0.384 0.318 0.790 RESID 216 (S): 1.149 -0.099 -1.222 1.579 0.236 -0.031 RESID 217 (V): -0.399 -0.228 1.508 1.496 0.097 0.948 RESID 218 (A): 2.322 -0.090 -0.788 0.651 0.046 0.672 RESID 219 (V): -1.388 -0.031 -0.235 1.152 -0.132 0.861 RESID 220 (L): -1.085 0.121 -0.131 0.248 1.008 1.012 RESID 221 (S): -0.264 -0.061 -0.854 1.956 -0.085 0.665 RESID 222 (A): 0.498 -0.230 -0.930 1.169 -0.356 0.884 RESID 223 (V): -3.484 -0.116 -0.503 0.596 -0.335 0.161 RESID 224 (I): 1.359 -0.190 -0.318 0.830 0.133 0.063 RESID 225 (C): -1.288 -0.216 -0.655 2.206 0.428 0.728 RESID 226 (L): -3.012 0.091 -0.919 0.236 -0.393 0.634 RESID 227 (I): 0.826 -0.118 -0.453 0.473 -0.020 0.333 RESID 228 (I): -0.996 -0.000 -0.672 1.091 0.077 0.599 RESID 229 (V): -1.123 -0.020 -0.844 0.992 0.199 0.988 RESID 230 (W): 0.321 -0.107 -0.661 0.558 0.222 1.030 RESID 231 (A): 0.418 -0.519 1.497 1.025 -0.000 0.396 RESID 232 (V): 1.157 -0.528 2.491 3.869 -1.006 1.220 RESID 233 (A): 0.598 0.134 1.902 1.888 -1.550 0.678 RESID 234 (L): -1.463 -0.407 2.787 1.903 -0.599 0.372 RESID 235 (K): -2.036 -0.339 2.022 1.665 -0.306 -0.218 RESID 236 (G): 0.154 ----- 1.284 1.159 ----- -0.023 RESID 237 (Y): 1.464 -0.313 -0.529 1.265 -0.041 0.128 RESID 238 (S): -0.333 0.052 -0.789 -1.210 0.734 -0.206 RESID 239 (M): -0.345 -0.029 -0.623 0.306 0.914 -0.030 DATA CS_STAT_INFO N RMS: 1.668 ppm Count: 34 Average Difference: 0.067 +/- 1.692 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 35 Average Difference: 0.072 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 34 Average Difference: -0.079 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 35 Average Difference: -0.729 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 0.596 ppm Count: 34 Average Difference: -0.130 +/- 0.590 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 34 Average Difference: -0.442 +/- 0.435 ppm