For BMRB entry 17763: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.987 -0.305 RESID 20 (D): H 8.665 8.665 8.472 0.193 RESID 21 (K): HA 4.223 4.223 4.578 -0.355 RESID 21 (K): H 8.401 8.401 8.281 0.120 RESID 22 (E): HA 4.274 4.274 4.503 -0.229 RESID 22 (E): H 8.227 8.227 8.427 -0.200 RESID 23 (E): HA 4.310 4.310 4.318 -0.008 RESID 23 (E): H 8.242 8.242 8.409 -0.167 RESID 24 (C): HA 4.817 4.817 4.627 0.190 RESID 24 (C): H 8.465 8.465 8.495 -0.030 RESID 25 (T): HA 4.298 4.298 4.239 0.059 RESID 25 (T): H 8.443 8.443 8.347 0.096 RESID 26 (V): HA 4.044 4.044 4.172 -0.128 RESID 26 (V): H 8.287 8.287 8.357 -0.070 RESID 27 (P): HA 4.332 4.332 4.769 -0.437 RESID 28 (I): HA 3.891 3.891 3.929 -0.038 RESID 28 (I): H 8.285 8.285 8.382 -0.097 RESID 29 (G): H 8.783 8.783 7.908 0.875 RESID 30 (W): HA 4.303 4.303 4.556 -0.253 RESID 30 (W): H 7.757 7.757 7.674 0.083 RESID 31 (S): HA 4.251 4.251 4.218 0.033 RESID 31 (S): H 7.823 7.823 7.296 0.527 RESID 32 (E): HA 4.147 4.147 4.683 -0.536 RESID 32 (E): H 8.198 8.198 7.981 0.217 RESID 33 (P): HA 3.941 3.941 4.366 -0.425 RESID 34 (V): HA 3.824 3.824 4.268 -0.444 RESID 34 (V): H 8.116 8.116 8.353 -0.237 RESID 35 (K): HA 3.724 3.724 3.236 0.488 RESID 35 (K): H 8.385 8.385 8.456 -0.071 RESID 36 (G): H 8.071 8.071 8.178 -0.107 RESID 37 (L): HA 4.374 4.374 3.913 0.461 RESID 37 (L): H 8.398 8.398 7.834 0.564 RESID 38 (C): HA 4.834 4.834 4.593 0.241 RESID 38 (C): H 7.946 7.946 8.012 -0.066 RESID 39 (K): HA 4.284 4.284 4.276 0.008 RESID 39 (K): H 8.432 8.432 8.559 -0.127 RESID 40 (A): HA 3.905 3.905 4.430 -0.525 RESID 40 (A): H 7.132 7.132 7.190 -0.058 RESID 41 (R): HA 4.055 4.055 4.434 -0.379 RESID 41 (R): H 8.059 8.059 8.029 0.030 RESID 42 (F): HA 5.047 5.047 4.591 0.456 RESID 42 (F): H 8.118 8.118 7.985 0.133 RESID 43 (T): HA 4.824 4.824 4.924 -0.100 RESID 43 (T): H 8.752 8.752 8.394 0.358 RESID 44 (R): HA 4.817 4.817 5.152 -0.335 RESID 44 (R): H 8.792 8.792 9.017 -0.225 RESID 45 (Y): HA 5.071 5.071 5.296 -0.225 RESID 45 (Y): H 8.866 8.866 8.841 0.025 RESID 46 (Y): HA 4.924 4.924 5.074 -0.150 RESID 46 (Y): H 9.194 9.194 9.324 -0.130 RESID 47 (C): HA 4.758 4.758 5.368 -0.610 RESID 47 (C): H 9.450 9.450 8.903 0.547 RESID 48 (M): HA 4.571 4.571 4.588 -0.017 RESID 48 (M): H 9.039 9.039 9.018 0.021 RESID 49 (G): H 6.977 6.977 8.893 -1.916 RESID 50 (N): HA 4.536 4.536 4.914 -0.378 RESID 50 (N): H 8.052 8.052 7.869 0.183 RESID 51 (C): HA 4.691 4.691 4.828 -0.137 RESID 51 (C): H 7.461 7.461 7.510 -0.049 RESID 52 (C): HA 5.466 5.466 5.303 0.163 RESID 52 (C): H 8.834 8.834 8.843 -0.009 RESID 53 (K): HA 4.616 4.616 4.681 -0.065 RESID 53 (K): H 9.150 9.150 9.305 -0.155 RESID 54 (V): HA 4.290 4.290 4.169 0.121 RESID 54 (V): H 8.124 8.124 8.491 -0.367 RESID 55 (Y): HA 4.178 4.178 4.584 -0.406 RESID 55 (Y): H 8.967 8.967 9.044 -0.077 RESID 56 (E): HA 5.745 5.745 5.487 0.258 RESID 56 (E): H 8.462 8.462 8.758 -0.296 RESID 57 (G): H 9.262 9.262 8.401 0.861 RESID 58 (C): HA 4.607 4.607 4.272 0.335 RESID 58 (C): H 8.957 8.957 8.695 0.262 RESID 59 (Y): HA 4.814 4.814 4.356 0.458 RESID 59 (Y): H 7.888 7.888 8.707 -0.819 RESID 60 (T): HA 4.304 4.304 3.912 0.392 RESID 60 (T): H 8.623 8.623 8.499 0.124 RESID 61 (G): H 7.479 7.479 7.859 -0.380 RESID 62 (G): H 8.005 8.005 7.805 0.200 RESID 63 (Y): HA 4.681 4.681 4.430 0.251 RESID 63 (Y): H 8.884 8.884 7.829 1.055 RESID 64 (S): HA 4.504 4.504 4.363 0.141 RESID 64 (S): H 9.090 9.090 8.675 0.415 RESID 65 (R): HA 4.585 4.585 4.274 0.311 RESID 65 (R): H 7.182 7.182 7.585 -0.403 RESID 66 (M): HA 3.176 3.176 3.774 -0.598 RESID 66 (M): H 8.312 8.312 7.729 0.583 RESID 67 (G): H 8.757 8.757 8.599 0.158 RESID 68 (E): HA 3.802 3.802 4.221 -0.419 RESID 68 (E): H 6.370 6.370 7.510 -1.140 RESID 69 (C): HA 2.716 2.716 2.673 0.043 RESID 69 (C): H 6.810 6.810 7.336 -0.526 RESID 70 (A): HA 3.740 3.740 4.088 -0.348 RESID 70 (A): H 8.534 8.534 8.156 0.378 RESID 71 (R): HA 4.065 4.065 4.152 -0.087 RESID 71 (R): H 6.930 6.930 7.849 -0.919 RESID 72 (N): HA 4.767 4.767 4.770 -0.003 RESID 72 (N): H 7.267 7.267 7.511 -0.244 RESID 73 (C): HA 5.129 5.129 4.552 0.577 RESID 73 (C): H 6.995 6.995 8.000 -1.004 RESID 74 (P): HA 4.736 4.736 4.415 0.321 N HA C CA CB H RESID 21 (K): ----- -0.355 ----- ----- ----- 0.120 RESID 22 (E): ----- -0.229 ----- ----- ----- -0.200 RESID 23 (E): ----- -0.008 ----- ----- ----- -0.167 RESID 24 (C): ----- 0.190 ----- ----- ----- -0.030 RESID 25 (T): ----- 0.059 ----- ----- ----- 0.096 RESID 26 (V): ----- -0.128 ----- ----- ----- -0.070 RESID 27 (P): ----- -0.437 ----- ----- ----- ----- RESID 28 (I): ----- -0.038 ----- ----- ----- -0.097 RESID 29 (G): ----- ----- ----- ----- ----- 0.875 RESID 30 (W): ----- -0.253 ----- ----- ----- 0.083 RESID 31 (S): ----- 0.033 ----- ----- ----- 0.527 RESID 32 (E): ----- -0.536 ----- ----- ----- 0.217 RESID 33 (P): ----- -0.425 ----- ----- ----- ----- RESID 34 (V): ----- -0.444 ----- ----- ----- -0.237 RESID 35 (K): ----- 0.488 ----- ----- ----- -0.071 RESID 36 (G): ----- ----- ----- ----- ----- -0.107 RESID 37 (L): ----- 0.461 ----- ----- ----- 0.564 RESID 38 (C): ----- 0.241 ----- ----- ----- -0.066 RESID 39 (K): ----- 0.008 ----- ----- ----- -0.127 RESID 40 (A): ----- -0.525 ----- ----- ----- -0.058 RESID 41 (R): ----- -0.379 ----- ----- ----- 0.030 RESID 42 (F): ----- 0.456 ----- ----- ----- 0.133 RESID 43 (T): ----- -0.100 ----- ----- ----- 0.358 RESID 44 (R): ----- -0.335 ----- ----- ----- -0.225 RESID 45 (Y): ----- -0.225 ----- ----- ----- 0.025 RESID 46 (Y): ----- -0.150 ----- ----- ----- -0.130 RESID 47 (C): ----- -0.610 ----- ----- ----- 0.547 RESID 48 (M): ----- -0.017 ----- ----- ----- 0.021 RESID 49 (G): ----- ----- ----- ----- ----- -1.916 RESID 50 (N): ----- -0.378 ----- ----- ----- 0.183 RESID 51 (C): ----- -0.137 ----- ----- ----- -0.049 RESID 52 (C): ----- 0.163 ----- ----- ----- -0.009 RESID 53 (K): ----- -0.065 ----- ----- ----- -0.155 RESID 54 (V): ----- 0.121 ----- ----- ----- -0.367 RESID 55 (Y): ----- -0.406 ----- ----- ----- -0.077 RESID 56 (E): ----- 0.258 ----- ----- ----- -0.296 RESID 57 (G): ----- ----- ----- ----- ----- 0.861 RESID 58 (C): ----- 0.335 ----- ----- ----- 0.262 RESID 59 (Y): ----- 0.458 ----- ----- ----- -0.819 RESID 60 (T): ----- 0.392 ----- ----- ----- 0.124 RESID 61 (G): ----- ----- ----- ----- ----- -0.380 RESID 62 (G): ----- ----- ----- ----- ----- 0.200 RESID 63 (Y): ----- 0.251 ----- ----- ----- 1.055 RESID 64 (S): ----- 0.141 ----- ----- ----- 0.415 RESID 65 (R): ----- 0.311 ----- ----- ----- -0.403 RESID 66 (M): ----- -0.598 ----- ----- ----- 0.583 RESID 67 (G): ----- ----- ----- ----- ----- 0.158 RESID 68 (E): ----- -0.419 ----- ----- ----- -1.140 RESID 69 (C): ----- 0.043 ----- ----- ----- -0.526 RESID 70 (A): ----- -0.348 ----- ----- ----- 0.378 RESID 71 (R): ----- -0.087 ----- ----- ----- -0.919 RESID 72 (N): ----- -0.003 ----- ----- ----- -0.244 RESID 73 (C): ----- 0.577 ----- ----- ----- -1.004 RESID 74 (P): ----- 0.321 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 61 Average Difference: 0.040 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 52 Average Difference: 0.036 +/- 0.508 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.806 -0.124 RESID 20 (D): H 8.665 8.665 8.334 0.331 RESID 21 (K): HA 4.223 4.223 4.244 -0.021 RESID 21 (K): H 8.401 8.401 8.280 0.121 RESID 22 (E): HA 4.274 4.274 4.279 -0.005 RESID 22 (E): H 8.227 8.227 8.538 -0.311 RESID 23 (E): HA 4.310 4.310 4.312 -0.002 RESID 23 (E): H 8.242 8.242 8.059 0.183 RESID 24 (C): HA 4.817 4.817 4.624 0.193 RESID 24 (C): H 8.465 8.465 8.456 0.009 RESID 25 (T): HA 4.298 4.298 4.425 -0.127 RESID 25 (T): H 8.443 8.443 8.053 0.390 RESID 26 (V): HA 4.044 4.044 4.456 -0.412 RESID 26 (V): H 8.287 8.287 8.045 0.242 RESID 27 (P): HA 4.332 4.332 4.672 -0.340 RESID 28 (I): HA 3.891 3.891 3.949 -0.058 RESID 28 (I): H 8.285 8.285 8.397 -0.112 RESID 29 (G): H 8.783 8.783 7.930 0.853 RESID 30 (W): HA 4.303 4.303 4.585 -0.282 RESID 30 (W): H 7.757 7.757 7.621 0.136 RESID 31 (S): HA 4.251 4.251 4.274 -0.023 RESID 31 (S): H 7.823 7.823 7.361 0.462 RESID 32 (E): HA 4.147 4.147 4.570 -0.423 RESID 32 (E): H 8.198 8.198 7.785 0.413 RESID 33 (P): HA 3.941 3.941 4.388 -0.447 RESID 34 (V): HA 3.824 3.824 4.321 -0.497 RESID 34 (V): H 8.116 8.116 8.387 -0.271 RESID 35 (K): HA 3.724 3.724 3.670 0.054 RESID 35 (K): H 8.385 8.385 8.493 -0.108 RESID 36 (G): H 8.071 8.071 8.603 -0.532 RESID 37 (L): HA 4.374 4.374 3.920 0.454 RESID 37 (L): H 8.398 8.398 7.891 0.507 RESID 38 (C): HA 4.834 4.834 4.428 0.406 RESID 38 (C): H 7.946 7.946 7.869 0.077 RESID 39 (K): HA 4.284 4.284 4.063 0.221 RESID 39 (K): H 8.432 8.432 8.443 -0.011 RESID 40 (A): HA 3.905 3.905 4.410 -0.505 RESID 40 (A): H 7.132 7.132 7.253 -0.121 RESID 41 (R): HA 4.055 4.055 4.332 -0.277 RESID 41 (R): H 8.059 8.059 8.417 -0.358 RESID 42 (F): HA 5.047 5.047 4.756 0.291 RESID 42 (F): H 8.118 8.118 7.876 0.242 RESID 43 (T): HA 4.824 4.824 5.133 -0.309 RESID 43 (T): H 8.752 8.752 8.330 0.422 RESID 44 (R): HA 4.817 4.817 4.807 0.010 RESID 44 (R): H 8.792 8.792 8.916 -0.124 RESID 45 (Y): HA 5.071 5.071 5.136 -0.065 RESID 45 (Y): H 8.866 8.866 8.588 0.278 RESID 46 (Y): HA 4.924 4.924 4.704 0.220 RESID 46 (Y): H 9.194 9.194 8.639 0.555 RESID 47 (C): HA 4.758 4.758 5.391 -0.633 RESID 47 (C): H 9.450 9.450 9.033 0.417 RESID 48 (M): HA 4.571 4.571 4.713 -0.142 RESID 48 (M): H 9.039 9.039 9.044 -0.005 RESID 49 (G): H 6.977 6.977 8.557 -1.580 RESID 50 (N): HA 4.536 4.536 4.975 -0.439 RESID 50 (N): H 8.052 8.052 8.035 0.017 RESID 51 (C): HA 4.691 4.691 5.030 -0.339 RESID 51 (C): H 7.461 7.461 7.817 -0.356 RESID 52 (C): HA 5.466 5.466 5.264 0.202 RESID 52 (C): H 8.834 8.834 8.774 0.060 RESID 53 (K): HA 4.616 4.616 4.780 -0.164 RESID 53 (K): H 9.150 9.150 9.261 -0.111 RESID 54 (V): HA 4.290 4.290 4.372 -0.082 RESID 54 (V): H 8.124 8.124 8.512 -0.388 RESID 55 (Y): HA 4.178 4.178 4.573 -0.395 RESID 55 (Y): H 8.967 8.967 8.986 -0.019 RESID 56 (E): HA 5.745 5.745 5.437 0.308 RESID 56 (E): H 8.462 8.462 8.797 -0.335 RESID 57 (G): H 9.262 9.262 8.834 0.428 RESID 58 (C): HA 4.607 4.607 4.597 0.010 RESID 58 (C): H 8.957 8.957 8.371 0.586 RESID 59 (Y): HA 4.814 4.814 4.938 -0.124 RESID 59 (Y): H 7.888 7.888 8.052 -0.164 RESID 60 (T): HA 4.304 4.304 4.552 -0.248 RESID 60 (T): H 8.623 8.623 8.481 0.142 RESID 61 (G): H 7.479 7.479 8.192 -0.713 RESID 62 (G): H 8.005 8.005 7.435 0.570 RESID 63 (Y): HA 4.681 4.681 4.350 0.331 RESID 63 (Y): H 8.884 8.884 8.088 0.796 RESID 64 (S): HA 4.504 4.504 4.387 0.117 RESID 64 (S): H 9.090 9.090 8.765 0.325 RESID 65 (R): HA 4.585 4.585 4.548 0.037 RESID 65 (R): H 7.182 7.182 7.796 -0.614 RESID 66 (M): HA 3.176 3.176 4.013 -0.837 RESID 66 (M): H 8.312 8.312 8.402 -0.090 RESID 67 (G): H 8.757 8.757 8.415 0.343 RESID 68 (E): HA 3.802 3.802 4.056 -0.254 RESID 68 (E): H 6.370 6.370 8.377 -2.007 RESID 69 (C): HA 2.716 2.716 3.046 -0.330 RESID 69 (C): H 6.810 6.810 7.535 -0.725 RESID 70 (A): HA 3.740 3.740 4.049 -0.309 RESID 70 (A): H 8.534 8.534 7.775 0.759 RESID 71 (R): HA 4.065 4.065 4.056 0.009 RESID 71 (R): H 6.930 6.930 7.861 -0.931 RESID 72 (N): HA 4.767 4.767 4.804 -0.037 RESID 72 (N): H 7.267 7.267 7.523 -0.256 RESID 73 (C): HA 5.129 5.129 4.633 0.496 RESID 73 (C): H 6.995 6.995 8.211 -1.216 RESID 74 (P): HA 4.736 4.736 4.371 0.365 N HA C CA CB H RESID 21 (K): ----- -0.021 ----- ----- ----- 0.121 RESID 22 (E): ----- -0.005 ----- ----- ----- -0.311 RESID 23 (E): ----- -0.002 ----- ----- ----- 0.183 RESID 24 (C): ----- 0.193 ----- ----- ----- 0.009 RESID 25 (T): ----- -0.127 ----- ----- ----- 0.390 RESID 26 (V): ----- -0.412 ----- ----- ----- 0.242 RESID 27 (P): ----- -0.340 ----- ----- ----- ----- RESID 28 (I): ----- -0.058 ----- ----- ----- -0.112 RESID 29 (G): ----- ----- ----- ----- ----- 0.853 RESID 30 (W): ----- -0.282 ----- ----- ----- 0.136 RESID 31 (S): ----- -0.023 ----- ----- ----- 0.462 RESID 32 (E): ----- -0.423 ----- ----- ----- 0.413 RESID 33 (P): ----- -0.447 ----- ----- ----- ----- RESID 34 (V): ----- -0.497 ----- ----- ----- -0.271 RESID 35 (K): ----- 0.054 ----- ----- ----- -0.108 RESID 36 (G): ----- ----- ----- ----- ----- -0.532 RESID 37 (L): ----- 0.454 ----- ----- ----- 0.507 RESID 38 (C): ----- 0.406 ----- ----- ----- 0.077 RESID 39 (K): ----- 0.221 ----- ----- ----- -0.011 RESID 40 (A): ----- -0.505 ----- ----- ----- -0.121 RESID 41 (R): ----- -0.277 ----- ----- ----- -0.358 RESID 42 (F): ----- 0.291 ----- ----- ----- 0.242 RESID 43 (T): ----- -0.309 ----- ----- ----- 0.422 RESID 44 (R): ----- 0.010 ----- ----- ----- -0.124 RESID 45 (Y): ----- -0.065 ----- ----- ----- 0.278 RESID 46 (Y): ----- 0.220 ----- ----- ----- 0.555 RESID 47 (C): ----- -0.633 ----- ----- ----- 0.417 RESID 48 (M): ----- -0.142 ----- ----- ----- -0.005 RESID 49 (G): ----- ----- ----- ----- ----- -1.580 RESID 50 (N): ----- -0.439 ----- ----- ----- 0.017 RESID 51 (C): ----- -0.339 ----- ----- ----- -0.356 RESID 52 (C): ----- 0.202 ----- ----- ----- 0.060 RESID 53 (K): ----- -0.164 ----- ----- ----- -0.111 RESID 54 (V): ----- -0.082 ----- ----- ----- -0.388 RESID 55 (Y): ----- -0.395 ----- ----- ----- -0.019 RESID 56 (E): ----- 0.308 ----- ----- ----- -0.335 RESID 57 (G): ----- ----- ----- ----- ----- 0.428 RESID 58 (C): ----- 0.010 ----- ----- ----- 0.586 RESID 59 (Y): ----- -0.124 ----- ----- ----- -0.164 RESID 60 (T): ----- -0.248 ----- ----- ----- 0.142 RESID 61 (G): ----- ----- ----- ----- ----- -0.713 RESID 62 (G): ----- ----- ----- ----- ----- 0.570 RESID 63 (Y): ----- 0.331 ----- ----- ----- 0.796 RESID 64 (S): ----- 0.117 ----- ----- ----- 0.325 RESID 65 (R): ----- 0.037 ----- ----- ----- -0.614 RESID 66 (M): ----- -0.837 ----- ----- ----- -0.090 RESID 67 (G): ----- ----- ----- ----- ----- 0.343 RESID 68 (E): ----- -0.254 ----- ----- ----- -2.007 RESID 69 (C): ----- -0.330 ----- ----- ----- -0.725 RESID 70 (A): ----- -0.309 ----- ----- ----- 0.759 RESID 71 (R): ----- 0.009 ----- ----- ----- -0.931 RESID 72 (N): ----- -0.037 ----- ----- ----- -0.256 RESID 73 (C): ----- 0.496 ----- ----- ----- -1.216 RESID 74 (P): ----- 0.365 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 61 Average Difference: 0.075 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 52 Average Difference: 0.035 +/- 0.564 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.710 -0.028 RESID 20 (D): H 8.665 8.665 8.392 0.273 RESID 21 (K): HA 4.223 4.223 4.599 -0.376 RESID 21 (K): H 8.401 8.401 8.452 -0.051 RESID 22 (E): HA 4.274 4.274 4.489 -0.215 RESID 22 (E): H 8.227 8.227 8.384 -0.157 RESID 23 (E): HA 4.310 4.310 4.486 -0.176 RESID 23 (E): H 8.242 8.242 8.457 -0.215 RESID 24 (C): HA 4.817 4.817 4.608 0.209 RESID 24 (C): H 8.465 8.465 8.872 -0.407 RESID 25 (T): HA 4.298 4.298 4.667 -0.369 RESID 25 (T): H 8.443 8.443 8.167 0.276 RESID 26 (V): HA 4.044 4.044 4.426 -0.382 RESID 26 (V): H 8.287 8.287 8.189 0.098 RESID 27 (P): HA 4.332 4.332 4.713 -0.381 RESID 28 (I): HA 3.891 3.891 3.936 -0.045 RESID 28 (I): H 8.285 8.285 8.406 -0.121 RESID 29 (G): H 8.783 8.783 7.940 0.843 RESID 30 (W): HA 4.303 4.303 4.648 -0.345 RESID 30 (W): H 7.757 7.757 7.744 0.013 RESID 31 (S): HA 4.251 4.251 4.465 -0.214 RESID 31 (S): H 7.823 7.823 7.711 0.112 RESID 32 (E): HA 4.147 4.147 4.409 -0.262 RESID 32 (E): H 8.198 8.198 7.954 0.244 RESID 33 (P): HA 3.941 3.941 4.359 -0.418 RESID 34 (V): HA 3.824 3.824 4.317 -0.493 RESID 34 (V): H 8.116 8.116 8.398 -0.282 RESID 35 (K): HA 3.724 3.724 3.247 0.477 RESID 35 (K): H 8.385 8.385 8.466 -0.081 RESID 36 (G): H 8.071 8.071 8.238 -0.167 RESID 37 (L): HA 4.374 4.374 3.942 0.432 RESID 37 (L): H 8.398 8.398 7.890 0.508 RESID 38 (C): HA 4.834 4.834 4.604 0.230 RESID 38 (C): H 7.946 7.946 8.415 -0.469 RESID 39 (K): HA 4.284 4.284 4.321 -0.037 RESID 39 (K): H 8.432 8.432 8.512 -0.080 RESID 40 (A): HA 3.905 3.905 4.586 -0.681 RESID 40 (A): H 7.132 7.132 7.323 -0.191 RESID 41 (R): HA 4.055 4.055 4.508 -0.453 RESID 41 (R): H 8.059 8.059 8.312 -0.253 RESID 42 (F): HA 5.047 5.047 4.598 0.449 RESID 42 (F): H 8.118 8.118 7.963 0.155 RESID 43 (T): HA 4.824 4.824 4.866 -0.042 RESID 43 (T): H 8.752 8.752 8.321 0.431 RESID 44 (R): HA 4.817 4.817 4.999 -0.182 RESID 44 (R): H 8.792 8.792 8.867 -0.075 RESID 45 (Y): HA 5.071 5.071 5.378 -0.307 RESID 45 (Y): H 8.866 8.866 8.317 0.549 RESID 46 (Y): HA 4.924 4.924 5.101 -0.177 RESID 46 (Y): H 9.194 9.194 9.602 -0.408 RESID 47 (C): HA 4.758 4.758 4.721 0.037 RESID 47 (C): H 9.450 9.450 9.404 0.046 RESID 48 (M): HA 4.571 4.571 4.563 0.008 RESID 48 (M): H 9.039 9.039 8.850 0.189 RESID 49 (G): H 6.977 6.977 8.475 -1.498 RESID 50 (N): HA 4.536 4.536 4.819 -0.283 RESID 50 (N): H 8.052 8.052 7.933 0.119 RESID 51 (C): HA 4.691 4.691 4.800 -0.109 RESID 51 (C): H 7.461 7.461 7.570 -0.109 RESID 52 (C): HA 5.466 5.466 4.898 0.568 RESID 52 (C): H 8.834 8.834 8.954 -0.120 RESID 53 (K): HA 4.616 4.616 4.738 -0.122 RESID 53 (K): H 9.150 9.150 9.069 0.081 RESID 54 (V): HA 4.290 4.290 4.474 -0.184 RESID 54 (V): H 8.124 8.124 8.578 -0.454 RESID 55 (Y): HA 4.178 4.178 4.661 -0.483 RESID 55 (Y): H 8.967 8.967 8.858 0.109 RESID 56 (E): HA 5.745 5.745 5.198 0.547 RESID 56 (E): H 8.462 8.462 8.560 -0.098 RESID 57 (G): H 9.262 9.262 8.929 0.333 RESID 58 (C): HA 4.607 4.607 4.165 0.442 RESID 58 (C): H 8.957 8.957 8.718 0.239 RESID 59 (Y): HA 4.814 4.814 4.354 0.460 RESID 59 (Y): H 7.888 7.888 8.563 -0.675 RESID 60 (T): HA 4.304 4.304 4.029 0.275 RESID 60 (T): H 8.623 8.623 8.551 0.072 RESID 61 (G): H 7.479 7.479 8.006 -0.527 RESID 62 (G): H 8.005 8.005 7.320 0.685 RESID 63 (Y): HA 4.681 4.681 4.421 0.260 RESID 63 (Y): H 8.884 8.884 8.185 0.699 RESID 64 (S): HA 4.504 4.504 4.282 0.222 RESID 64 (S): H 9.090 9.090 8.732 0.358 RESID 65 (R): HA 4.585 4.585 4.283 0.302 RESID 65 (R): H 7.182 7.182 7.611 -0.429 RESID 66 (M): HA 3.176 3.176 3.936 -0.760 RESID 66 (M): H 8.312 8.312 7.895 0.417 RESID 67 (G): H 8.757 8.757 8.441 0.316 RESID 68 (E): HA 3.802 3.802 4.082 -0.280 RESID 68 (E): H 6.370 6.370 7.620 -1.250 RESID 69 (C): HA 2.716 2.716 2.646 0.070 RESID 69 (C): H 6.810 6.810 7.352 -0.542 RESID 70 (A): HA 3.740 3.740 4.037 -0.297 RESID 70 (A): H 8.534 8.534 7.663 0.871 RESID 71 (R): HA 4.065 4.065 4.122 -0.057 RESID 71 (R): H 6.930 6.930 7.434 -0.504 RESID 72 (N): HA 4.767 4.767 4.763 0.004 RESID 72 (N): H 7.267 7.267 7.636 -0.369 RESID 73 (C): HA 5.129 5.129 4.561 0.568 RESID 73 (C): H 6.995 6.995 8.022 -1.027 RESID 74 (P): HA 4.736 4.736 4.390 0.346 N HA C CA CB H RESID 21 (K): ----- -0.376 ----- ----- ----- -0.051 RESID 22 (E): ----- -0.215 ----- ----- ----- -0.157 RESID 23 (E): ----- -0.176 ----- ----- ----- -0.215 RESID 24 (C): ----- 0.209 ----- ----- ----- -0.407 RESID 25 (T): ----- -0.369 ----- ----- ----- 0.276 RESID 26 (V): ----- -0.382 ----- ----- ----- 0.098 RESID 27 (P): ----- -0.381 ----- ----- ----- ----- RESID 28 (I): ----- -0.045 ----- ----- ----- -0.121 RESID 29 (G): ----- ----- ----- ----- ----- 0.843 RESID 30 (W): ----- -0.345 ----- ----- ----- 0.013 RESID 31 (S): ----- -0.214 ----- ----- ----- 0.112 RESID 32 (E): ----- -0.262 ----- ----- ----- 0.244 RESID 33 (P): ----- -0.418 ----- ----- ----- ----- RESID 34 (V): ----- -0.493 ----- ----- ----- -0.282 RESID 35 (K): ----- 0.477 ----- ----- ----- -0.081 RESID 36 (G): ----- ----- ----- ----- ----- -0.167 RESID 37 (L): ----- 0.432 ----- ----- ----- 0.508 RESID 38 (C): ----- 0.230 ----- ----- ----- -0.469 RESID 39 (K): ----- -0.037 ----- ----- ----- -0.080 RESID 40 (A): ----- -0.681 ----- ----- ----- -0.191 RESID 41 (R): ----- -0.453 ----- ----- ----- -0.253 RESID 42 (F): ----- 0.449 ----- ----- ----- 0.155 RESID 43 (T): ----- -0.042 ----- ----- ----- 0.431 RESID 44 (R): ----- -0.182 ----- ----- ----- -0.075 RESID 45 (Y): ----- -0.307 ----- ----- ----- 0.549 RESID 46 (Y): ----- -0.177 ----- ----- ----- -0.408 RESID 47 (C): ----- 0.037 ----- ----- ----- 0.046 RESID 48 (M): ----- 0.008 ----- ----- ----- 0.189 RESID 49 (G): ----- ----- ----- ----- ----- -1.498 RESID 50 (N): ----- -0.283 ----- ----- ----- 0.119 RESID 51 (C): ----- -0.109 ----- ----- ----- -0.109 RESID 52 (C): ----- 0.568 ----- ----- ----- -0.120 RESID 53 (K): ----- -0.122 ----- ----- ----- 0.081 RESID 54 (V): ----- -0.184 ----- ----- ----- -0.454 RESID 55 (Y): ----- -0.483 ----- ----- ----- 0.109 RESID 56 (E): ----- 0.547 ----- ----- ----- -0.098 RESID 57 (G): ----- ----- ----- ----- ----- 0.333 RESID 58 (C): ----- 0.442 ----- ----- ----- 0.239 RESID 59 (Y): ----- 0.460 ----- ----- ----- -0.675 RESID 60 (T): ----- 0.275 ----- ----- ----- 0.072 RESID 61 (G): ----- ----- ----- ----- ----- -0.527 RESID 62 (G): ----- ----- ----- ----- ----- 0.685 RESID 63 (Y): ----- 0.260 ----- ----- ----- 0.699 RESID 64 (S): ----- 0.222 ----- ----- ----- 0.358 RESID 65 (R): ----- 0.302 ----- ----- ----- -0.429 RESID 66 (M): ----- -0.760 ----- ----- ----- 0.417 RESID 67 (G): ----- ----- ----- ----- ----- 0.316 RESID 68 (E): ----- -0.280 ----- ----- ----- -1.250 RESID 69 (C): ----- 0.070 ----- ----- ----- -0.542 RESID 70 (A): ----- -0.297 ----- ----- ----- 0.871 RESID 71 (R): ----- -0.057 ----- ----- ----- -0.504 RESID 72 (N): ----- 0.004 ----- ----- ----- -0.369 RESID 73 (C): ----- 0.568 ----- ----- ----- -1.027 RESID 74 (P): ----- 0.346 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 61 Average Difference: 0.061 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 52 Average Difference: 0.049 +/- 0.475 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 5.339 -0.657 RESID 20 (D): H 8.665 8.665 9.117 -0.452 RESID 21 (K): HA 4.223 4.223 4.662 -0.439 RESID 21 (K): H 8.401 8.401 8.596 -0.195 RESID 22 (E): HA 4.274 4.274 4.363 -0.089 RESID 22 (E): H 8.227 8.227 8.587 -0.360 RESID 23 (E): HA 4.310 4.310 4.248 0.062 RESID 23 (E): H 8.242 8.242 7.897 0.345 RESID 24 (C): HA 4.817 4.817 4.447 0.370 RESID 24 (C): H 8.465 8.465 8.526 -0.061 RESID 25 (T): HA 4.298 4.298 4.435 -0.137 RESID 25 (T): H 8.443 8.443 8.117 0.326 RESID 26 (V): HA 4.044 4.044 4.436 -0.392 RESID 26 (V): H 8.287 8.287 7.841 0.446 RESID 27 (P): HA 4.332 4.332 4.662 -0.330 RESID 28 (I): HA 3.891 3.891 3.923 -0.032 RESID 28 (I): H 8.285 8.285 8.394 -0.109 RESID 29 (G): H 8.783 8.783 7.932 0.851 RESID 30 (W): HA 4.303 4.303 4.624 -0.321 RESID 30 (W): H 7.757 7.757 7.763 -0.006 RESID 31 (S): HA 4.251 4.251 4.334 -0.083 RESID 31 (S): H 7.823 7.823 7.547 0.276 RESID 32 (E): HA 4.147 4.147 4.432 -0.285 RESID 32 (E): H 8.198 8.198 7.849 0.349 RESID 33 (P): HA 3.941 3.941 4.337 -0.396 RESID 34 (V): HA 3.824 3.824 4.328 -0.504 RESID 34 (V): H 8.116 8.116 8.399 -0.283 RESID 35 (K): HA 3.724 3.724 3.796 -0.072 RESID 35 (K): H 8.385 8.385 8.444 -0.059 RESID 36 (G): H 8.071 8.071 8.556 -0.485 RESID 37 (L): HA 4.374 4.374 3.865 0.509 RESID 37 (L): H 8.398 8.398 7.760 0.638 RESID 38 (C): HA 4.834 4.834 4.391 0.443 RESID 38 (C): H 7.946 7.946 7.923 0.023 RESID 39 (K): HA 4.284 4.284 4.182 0.102 RESID 39 (K): H 8.432 8.432 8.481 -0.049 RESID 40 (A): HA 3.905 3.905 4.588 -0.683 RESID 40 (A): H 7.132 7.132 7.311 -0.179 RESID 41 (R): HA 4.055 4.055 4.347 -0.292 RESID 41 (R): H 8.059 8.059 8.387 -0.328 RESID 42 (F): HA 5.047 5.047 4.817 0.230 RESID 42 (F): H 8.118 8.118 8.007 0.111 RESID 43 (T): HA 4.824 4.824 5.256 -0.432 RESID 43 (T): H 8.752 8.752 8.721 0.031 RESID 44 (R): HA 4.817 4.817 5.069 -0.252 RESID 44 (R): H 8.792 8.792 9.010 -0.218 RESID 45 (Y): HA 5.071 5.071 5.099 -0.028 RESID 45 (Y): H 8.866 8.866 8.860 0.006 RESID 46 (Y): HA 4.924 4.924 4.893 0.031 RESID 46 (Y): H 9.194 9.194 9.225 -0.031 RESID 47 (C): HA 4.758 4.758 4.836 -0.078 RESID 47 (C): H 9.450 9.450 9.419 0.031 RESID 48 (M): HA 4.571 4.571 4.454 0.117 RESID 48 (M): H 9.039 9.039 8.950 0.089 RESID 49 (G): H 6.977 6.977 8.685 -1.708 RESID 50 (N): HA 4.536 4.536 4.933 -0.397 RESID 50 (N): H 8.052 8.052 7.995 0.057 RESID 51 (C): HA 4.691 4.691 4.856 -0.165 RESID 51 (C): H 7.461 7.461 7.497 -0.036 RESID 52 (C): HA 5.466 5.466 4.915 0.551 RESID 52 (C): H 8.834 8.834 8.841 -0.007 RESID 53 (K): HA 4.616 4.616 4.268 0.348 RESID 53 (K): H 9.150 9.150 8.289 0.861 RESID 54 (V): HA 4.290 4.290 4.274 0.016 RESID 54 (V): H 8.124 8.124 8.467 -0.343 RESID 55 (Y): HA 4.178 4.178 4.594 -0.416 RESID 55 (Y): H 8.967 8.967 8.921 0.046 RESID 56 (E): HA 5.745 5.745 5.440 0.305 RESID 56 (E): H 8.462 8.462 8.729 -0.267 RESID 57 (G): H 9.262 9.262 8.601 0.661 RESID 58 (C): HA 4.607 4.607 4.651 -0.044 RESID 58 (C): H 8.957 8.957 8.452 0.505 RESID 59 (Y): HA 4.814 4.814 4.966 -0.152 RESID 59 (Y): H 7.888 7.888 8.100 -0.212 RESID 60 (T): HA 4.304 4.304 4.513 -0.209 RESID 60 (T): H 8.623 8.623 8.467 0.155 RESID 61 (G): H 7.479 7.479 8.249 -0.770 RESID 62 (G): H 8.005 8.005 7.341 0.664 RESID 63 (Y): HA 4.681 4.681 4.333 0.347 RESID 63 (Y): H 8.884 8.884 7.837 1.047 RESID 64 (S): HA 4.504 4.504 4.411 0.093 RESID 64 (S): H 9.090 9.090 8.606 0.484 RESID 65 (R): HA 4.585 4.585 4.555 0.030 RESID 65 (R): H 7.182 7.182 7.857 -0.675 RESID 66 (M): HA 3.176 3.176 3.783 -0.607 RESID 66 (M): H 8.312 8.312 8.456 -0.144 RESID 67 (G): H 8.757 8.757 8.437 0.320 RESID 68 (E): HA 3.802 3.802 4.014 -0.212 RESID 68 (E): H 6.370 6.370 8.442 -2.072 RESID 69 (C): HA 2.716 2.716 3.436 -0.720 RESID 69 (C): H 6.810 6.810 7.916 -1.106 RESID 70 (A): HA 3.740 3.740 3.948 -0.208 RESID 70 (A): H 8.534 8.534 8.274 0.260 RESID 71 (R): HA 4.065 4.065 4.038 0.027 RESID 71 (R): H 6.930 6.930 7.817 -0.887 RESID 72 (N): HA 4.767 4.767 4.840 -0.073 RESID 72 (N): H 7.267 7.267 7.415 -0.148 RESID 73 (C): HA 5.129 5.129 4.456 0.673 RESID 73 (C): H 6.995 6.995 7.922 -0.927 RESID 74 (P): HA 4.736 4.736 4.424 0.312 N HA C CA CB H RESID 21 (K): ----- -0.439 ----- ----- ----- -0.195 RESID 22 (E): ----- -0.089 ----- ----- ----- -0.360 RESID 23 (E): ----- 0.062 ----- ----- ----- 0.345 RESID 24 (C): ----- 0.370 ----- ----- ----- -0.061 RESID 25 (T): ----- -0.137 ----- ----- ----- 0.326 RESID 26 (V): ----- -0.392 ----- ----- ----- 0.446 RESID 27 (P): ----- -0.330 ----- ----- ----- ----- RESID 28 (I): ----- -0.032 ----- ----- ----- -0.109 RESID 29 (G): ----- ----- ----- ----- ----- 0.851 RESID 30 (W): ----- -0.321 ----- ----- ----- -0.006 RESID 31 (S): ----- -0.083 ----- ----- ----- 0.276 RESID 32 (E): ----- -0.285 ----- ----- ----- 0.349 RESID 33 (P): ----- -0.396 ----- ----- ----- ----- RESID 34 (V): ----- -0.504 ----- ----- ----- -0.283 RESID 35 (K): ----- -0.072 ----- ----- ----- -0.059 RESID 36 (G): ----- ----- ----- ----- ----- -0.485 RESID 37 (L): ----- 0.509 ----- ----- ----- 0.638 RESID 38 (C): ----- 0.443 ----- ----- ----- 0.023 RESID 39 (K): ----- 0.102 ----- ----- ----- -0.049 RESID 40 (A): ----- -0.683 ----- ----- ----- -0.179 RESID 41 (R): ----- -0.292 ----- ----- ----- -0.328 RESID 42 (F): ----- 0.230 ----- ----- ----- 0.111 RESID 43 (T): ----- -0.432 ----- ----- ----- 0.031 RESID 44 (R): ----- -0.252 ----- ----- ----- -0.218 RESID 45 (Y): ----- -0.028 ----- ----- ----- 0.006 RESID 46 (Y): ----- 0.031 ----- ----- ----- -0.031 RESID 47 (C): ----- -0.078 ----- ----- ----- 0.031 RESID 48 (M): ----- 0.117 ----- ----- ----- 0.089 RESID 49 (G): ----- ----- ----- ----- ----- -1.708 RESID 50 (N): ----- -0.397 ----- ----- ----- 0.057 RESID 51 (C): ----- -0.165 ----- ----- ----- -0.036 RESID 52 (C): ----- 0.551 ----- ----- ----- -0.007 RESID 53 (K): ----- 0.348 ----- ----- ----- 0.861 RESID 54 (V): ----- 0.016 ----- ----- ----- -0.343 RESID 55 (Y): ----- -0.416 ----- ----- ----- 0.046 RESID 56 (E): ----- 0.305 ----- ----- ----- -0.267 RESID 57 (G): ----- ----- ----- ----- ----- 0.661 RESID 58 (C): ----- -0.044 ----- ----- ----- 0.505 RESID 59 (Y): ----- -0.152 ----- ----- ----- -0.212 RESID 60 (T): ----- -0.209 ----- ----- ----- 0.155 RESID 61 (G): ----- ----- ----- ----- ----- -0.770 RESID 62 (G): ----- ----- ----- ----- ----- 0.664 RESID 63 (Y): ----- 0.347 ----- ----- ----- 1.047 RESID 64 (S): ----- 0.093 ----- ----- ----- 0.484 RESID 65 (R): ----- 0.030 ----- ----- ----- -0.675 RESID 66 (M): ----- -0.607 ----- ----- ----- -0.144 RESID 67 (G): ----- ----- ----- ----- ----- 0.320 RESID 68 (E): ----- -0.212 ----- ----- ----- -2.072 RESID 69 (C): ----- -0.720 ----- ----- ----- -1.106 RESID 70 (A): ----- -0.208 ----- ----- ----- 0.260 RESID 71 (R): ----- 0.027 ----- ----- ----- -0.887 RESID 72 (N): ----- -0.073 ----- ----- ----- -0.148 RESID 73 (C): ----- 0.673 ----- ----- ----- -0.927 RESID 74 (P): ----- 0.312 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 61 Average Difference: 0.091 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 52 Average Difference: 0.068 +/- 0.581 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.785 -0.103 RESID 20 (D): H 8.665 8.665 8.315 0.350 RESID 21 (K): HA 4.223 4.223 4.392 -0.169 RESID 21 (K): H 8.401 8.401 8.475 -0.074 RESID 22 (E): HA 4.274 4.274 4.382 -0.108 RESID 22 (E): H 8.227 8.227 8.383 -0.156 RESID 23 (E): HA 4.310 4.310 4.526 -0.216 RESID 23 (E): H 8.242 8.242 8.032 0.210 RESID 24 (C): HA 4.817 4.817 4.735 0.082 RESID 24 (C): H 8.465 8.465 8.553 -0.088 RESID 25 (T): HA 4.298 4.298 4.258 0.040 RESID 25 (T): H 8.443 8.443 8.128 0.315 RESID 26 (V): HA 4.044 4.044 4.470 -0.426 RESID 26 (V): H 8.287 8.287 7.873 0.414 RESID 27 (P): HA 4.332 4.332 4.735 -0.403 RESID 28 (I): HA 3.891 3.891 3.894 -0.003 RESID 28 (I): H 8.285 8.285 8.561 -0.276 RESID 29 (G): H 8.783 8.783 7.958 0.825 RESID 30 (W): HA 4.303 4.303 4.531 -0.228 RESID 30 (W): H 7.757 7.757 7.710 0.047 RESID 31 (S): HA 4.251 4.251 4.307 -0.056 RESID 31 (S): H 7.823 7.823 7.889 -0.066 RESID 32 (E): HA 4.147 4.147 4.786 -0.639 RESID 32 (E): H 8.198 8.198 7.925 0.273 RESID 33 (P): HA 3.941 3.941 4.373 -0.432 RESID 34 (V): HA 3.824 3.824 4.298 -0.474 RESID 34 (V): H 8.116 8.116 8.395 -0.279 RESID 35 (K): HA 3.724 3.724 3.593 0.131 RESID 35 (K): H 8.385 8.385 8.341 0.044 RESID 36 (G): H 8.071 8.071 8.639 -0.568 RESID 37 (L): HA 4.374 4.374 3.894 0.480 RESID 37 (L): H 8.398 8.398 7.665 0.733 RESID 38 (C): HA 4.834 4.834 4.467 0.367 RESID 38 (C): H 7.946 7.946 7.913 0.033 RESID 39 (K): HA 4.284 4.284 4.206 0.078 RESID 39 (K): H 8.432 8.432 8.551 -0.119 RESID 40 (A): HA 3.905 3.905 4.481 -0.576 RESID 40 (A): H 7.132 7.132 7.192 -0.060 RESID 41 (R): HA 4.055 4.055 4.266 -0.211 RESID 41 (R): H 8.059 8.059 8.050 0.009 RESID 42 (F): HA 5.047 5.047 4.665 0.382 RESID 42 (F): H 8.118 8.118 8.126 -0.008 RESID 43 (T): HA 4.824 4.824 5.291 -0.467 RESID 43 (T): H 8.752 8.752 8.545 0.207 RESID 44 (R): HA 4.817 4.817 4.507 0.310 RESID 44 (R): H 8.792 8.792 8.825 -0.033 RESID 45 (Y): HA 5.071 5.071 4.828 0.243 RESID 45 (Y): H 8.866 8.866 8.000 0.866 RESID 46 (Y): HA 4.924 4.924 4.574 0.350 RESID 46 (Y): H 9.194 9.194 8.023 1.171 RESID 47 (C): HA 4.758 4.758 5.125 -0.367 RESID 47 (C): H 9.450 9.450 8.979 0.471 RESID 48 (M): HA 4.571 4.571 4.530 0.041 RESID 48 (M): H 9.039 9.039 8.411 0.628 RESID 49 (G): H 6.977 6.977 7.650 -0.673 RESID 50 (N): HA 4.536 4.536 4.828 -0.292 RESID 50 (N): H 8.052 8.052 8.414 -0.362 RESID 51 (C): HA 4.691 4.691 4.822 -0.131 RESID 51 (C): H 7.461 7.461 7.862 -0.401 RESID 52 (C): HA 5.466 5.466 4.862 0.604 RESID 52 (C): H 8.834 8.834 8.848 -0.014 RESID 53 (K): HA 4.616 4.616 4.193 0.423 RESID 53 (K): H 9.150 9.150 8.177 0.973 RESID 54 (V): HA 4.290 4.290 4.374 -0.084 RESID 54 (V): H 8.124 8.124 8.495 -0.371 RESID 55 (Y): HA 4.178 4.178 4.713 -0.535 RESID 55 (Y): H 8.967 8.967 8.863 0.104 RESID 56 (E): HA 5.745 5.745 5.411 0.334 RESID 56 (E): H 8.462 8.462 8.447 0.015 RESID 57 (G): H 9.262 9.262 8.774 0.488 RESID 58 (C): HA 4.607 4.607 4.427 0.180 RESID 58 (C): H 8.957 8.957 8.584 0.373 RESID 59 (Y): HA 4.814 4.814 4.946 -0.132 RESID 59 (Y): H 7.888 7.888 8.313 -0.425 RESID 60 (T): HA 4.304 4.304 4.439 -0.135 RESID 60 (T): H 8.623 8.623 8.438 0.185 RESID 61 (G): H 7.479 7.479 7.804 -0.325 RESID 62 (G): H 8.005 8.005 8.158 -0.153 RESID 63 (Y): HA 4.681 4.681 4.519 0.162 RESID 63 (Y): H 8.884 8.884 8.237 0.647 RESID 64 (S): HA 4.504 4.504 4.337 0.167 RESID 64 (S): H 9.090 9.090 8.697 0.393 RESID 65 (R): HA 4.585 4.585 4.542 0.043 RESID 65 (R): H 7.182 7.182 7.784 -0.602 RESID 66 (M): HA 3.176 3.176 4.127 -0.951 RESID 66 (M): H 8.312 8.312 8.565 -0.253 RESID 67 (G): H 8.757 8.757 8.395 0.362 RESID 68 (E): HA 3.802 3.802 4.142 -0.340 RESID 68 (E): H 6.370 6.370 7.694 -1.324 RESID 69 (C): HA 2.716 2.716 3.317 -0.601 RESID 69 (C): H 6.810 6.810 7.398 -0.588 RESID 70 (A): HA 3.740 3.740 4.050 -0.310 RESID 70 (A): H 8.534 8.534 7.634 0.900 RESID 71 (R): HA 4.065 4.065 4.054 0.011 RESID 71 (R): H 6.930 6.930 7.739 -0.809 RESID 72 (N): HA 4.767 4.767 4.769 -0.002 RESID 72 (N): H 7.267 7.267 7.500 -0.233 RESID 73 (C): HA 5.129 5.129 4.566 0.563 RESID 73 (C): H 6.995 6.995 8.085 -1.090 RESID 74 (P): HA 4.736 4.736 4.345 0.391 N HA C CA CB H RESID 21 (K): ----- -0.169 ----- ----- ----- -0.074 RESID 22 (E): ----- -0.108 ----- ----- ----- -0.156 RESID 23 (E): ----- -0.216 ----- ----- ----- 0.210 RESID 24 (C): ----- 0.082 ----- ----- ----- -0.088 RESID 25 (T): ----- 0.040 ----- ----- ----- 0.315 RESID 26 (V): ----- -0.426 ----- ----- ----- 0.414 RESID 27 (P): ----- -0.403 ----- ----- ----- ----- RESID 28 (I): ----- -0.003 ----- ----- ----- -0.276 RESID 29 (G): ----- ----- ----- ----- ----- 0.825 RESID 30 (W): ----- -0.228 ----- ----- ----- 0.047 RESID 31 (S): ----- -0.056 ----- ----- ----- -0.066 RESID 32 (E): ----- -0.639 ----- ----- ----- 0.273 RESID 33 (P): ----- -0.432 ----- ----- ----- ----- RESID 34 (V): ----- -0.474 ----- ----- ----- -0.279 RESID 35 (K): ----- 0.131 ----- ----- ----- 0.044 RESID 36 (G): ----- ----- ----- ----- ----- -0.568 RESID 37 (L): ----- 0.480 ----- ----- ----- 0.733 RESID 38 (C): ----- 0.367 ----- ----- ----- 0.033 RESID 39 (K): ----- 0.078 ----- ----- ----- -0.119 RESID 40 (A): ----- -0.576 ----- ----- ----- -0.060 RESID 41 (R): ----- -0.211 ----- ----- ----- 0.009 RESID 42 (F): ----- 0.382 ----- ----- ----- -0.008 RESID 43 (T): ----- -0.467 ----- ----- ----- 0.207 RESID 44 (R): ----- 0.310 ----- ----- ----- -0.033 RESID 45 (Y): ----- 0.243 ----- ----- ----- 0.866 RESID 46 (Y): ----- 0.350 ----- ----- ----- 1.171 RESID 47 (C): ----- -0.367 ----- ----- ----- 0.471 RESID 48 (M): ----- 0.041 ----- ----- ----- 0.628 RESID 49 (G): ----- ----- ----- ----- ----- -0.673 RESID 50 (N): ----- -0.292 ----- ----- ----- -0.362 RESID 51 (C): ----- -0.131 ----- ----- ----- -0.401 RESID 52 (C): ----- 0.604 ----- ----- ----- -0.014 RESID 53 (K): ----- 0.423 ----- ----- ----- 0.973 RESID 54 (V): ----- -0.084 ----- ----- ----- -0.371 RESID 55 (Y): ----- -0.535 ----- ----- ----- 0.104 RESID 56 (E): ----- 0.334 ----- ----- ----- 0.015 RESID 57 (G): ----- ----- ----- ----- ----- 0.488 RESID 58 (C): ----- 0.180 ----- ----- ----- 0.373 RESID 59 (Y): ----- -0.132 ----- ----- ----- -0.425 RESID 60 (T): ----- -0.135 ----- ----- ----- 0.185 RESID 61 (G): ----- ----- ----- ----- ----- -0.325 RESID 62 (G): ----- ----- ----- ----- ----- -0.153 RESID 63 (Y): ----- 0.162 ----- ----- ----- 0.647 RESID 64 (S): ----- 0.167 ----- ----- ----- 0.393 RESID 65 (R): ----- 0.043 ----- ----- ----- -0.602 RESID 66 (M): ----- -0.951 ----- ----- ----- -0.253 RESID 67 (G): ----- ----- ----- ----- ----- 0.362 RESID 68 (E): ----- -0.340 ----- ----- ----- -1.324 RESID 69 (C): ----- -0.601 ----- ----- ----- -0.588 RESID 70 (A): ----- -0.310 ----- ----- ----- 0.900 RESID 71 (R): ----- 0.011 ----- ----- ----- -0.809 RESID 72 (N): ----- -0.002 ----- ----- ----- -0.233 RESID 73 (C): ----- 0.563 ----- ----- ----- -1.090 RESID 74 (P): ----- 0.391 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 61 Average Difference: 0.081 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 52 Average Difference: -0.032 +/- 0.514 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.783 -0.101 RESID 20 (D): H 8.665 8.665 8.363 0.302 RESID 21 (K): HA 4.223 4.223 4.384 -0.161 RESID 21 (K): H 8.401 8.401 8.408 -0.007 RESID 22 (E): HA 4.274 4.274 4.563 -0.289 RESID 22 (E): H 8.227 8.227 8.457 -0.230 RESID 23 (E): HA 4.310 4.310 4.511 -0.201 RESID 23 (E): H 8.242 8.242 8.391 -0.149 RESID 24 (C): HA 4.817 4.817 4.624 0.193 RESID 24 (C): H 8.465 8.465 8.499 -0.034 RESID 25 (T): HA 4.298 4.298 4.319 -0.021 RESID 25 (T): H 8.443 8.443 8.486 -0.043 RESID 26 (V): HA 4.044 4.044 4.519 -0.475 RESID 26 (V): H 8.287 8.287 8.032 0.255 RESID 27 (P): HA 4.332 4.332 4.757 -0.425 RESID 28 (I): HA 3.891 3.891 3.950 -0.059 RESID 28 (I): H 8.285 8.285 8.394 -0.109 RESID 29 (G): H 8.783 8.783 7.919 0.864 RESID 30 (W): HA 4.303 4.303 4.576 -0.273 RESID 30 (W): H 7.757 7.757 7.561 0.196 RESID 31 (S): HA 4.251 4.251 4.271 -0.020 RESID 31 (S): H 7.823 7.823 7.352 0.471 RESID 32 (E): HA 4.147 4.147 4.425 -0.278 RESID 32 (E): H 8.198 8.198 7.714 0.484 RESID 33 (P): HA 3.941 3.941 4.322 -0.381 RESID 34 (V): HA 3.824 3.824 4.213 -0.389 RESID 34 (V): H 8.116 8.116 8.417 -0.301 RESID 35 (K): HA 3.724 3.724 3.497 0.227 RESID 35 (K): H 8.385 8.385 8.472 -0.087 RESID 36 (G): H 8.071 8.071 8.321 -0.250 RESID 37 (L): HA 4.374 4.374 3.877 0.497 RESID 37 (L): H 8.398 8.398 7.860 0.538 RESID 38 (C): HA 4.834 4.834 4.606 0.228 RESID 38 (C): H 7.946 7.946 7.695 0.251 RESID 39 (K): HA 4.284 4.284 4.111 0.173 RESID 39 (K): H 8.432 8.432 8.440 -0.007 RESID 40 (A): HA 3.905 3.905 4.327 -0.422 RESID 40 (A): H 7.132 7.132 7.171 -0.040 RESID 41 (R): HA 4.055 4.055 4.468 -0.413 RESID 41 (R): H 8.059 8.059 8.289 -0.230 RESID 42 (F): HA 5.047 5.047 4.698 0.349 RESID 42 (F): H 8.118 8.118 7.897 0.221 RESID 43 (T): HA 4.824 4.824 4.951 -0.127 RESID 43 (T): H 8.752 8.752 8.317 0.435 RESID 44 (R): HA 4.817 4.817 4.886 -0.069 RESID 44 (R): H 8.792 8.792 8.822 -0.030 RESID 45 (Y): HA 5.071 5.071 5.147 -0.076 RESID 45 (Y): H 8.866 8.866 8.667 0.199 RESID 46 (Y): HA 4.924 4.924 5.084 -0.160 RESID 46 (Y): H 9.194 9.194 9.485 -0.290 RESID 47 (C): HA 4.758 4.758 4.892 -0.134 RESID 47 (C): H 9.450 9.450 9.527 -0.077 RESID 48 (M): HA 4.571 4.571 4.543 0.028 RESID 48 (M): H 9.039 9.039 9.160 -0.121 RESID 49 (G): H 6.977 6.977 8.432 -1.455 RESID 50 (N): HA 4.536 4.536 4.751 -0.215 RESID 50 (N): H 8.052 8.052 7.866 0.186 RESID 51 (C): HA 4.691 4.691 4.810 -0.119 RESID 51 (C): H 7.461 7.461 7.840 -0.379 RESID 52 (C): HA 5.466 5.466 5.290 0.176 RESID 52 (C): H 8.834 8.834 8.733 0.101 RESID 53 (K): HA 4.616 4.616 4.743 -0.127 RESID 53 (K): H 9.150 9.150 9.123 0.027 RESID 54 (V): HA 4.290 4.290 4.614 -0.324 RESID 54 (V): H 8.124 8.124 8.516 -0.392 RESID 55 (Y): HA 4.178 4.178 4.646 -0.468 RESID 55 (Y): H 8.967 8.967 9.167 -0.200 RESID 56 (E): HA 5.745 5.745 5.441 0.304 RESID 56 (E): H 8.462 8.462 8.946 -0.484 RESID 57 (G): H 9.262 9.262 8.362 0.900 RESID 58 (C): HA 4.607 4.607 3.954 0.653 RESID 58 (C): H 8.957 8.957 7.933 1.024 RESID 59 (Y): HA 4.814 4.814 4.894 -0.080 RESID 59 (Y): H 7.888 7.888 8.367 -0.479 RESID 60 (T): HA 4.304 4.304 4.424 -0.120 RESID 60 (T): H 8.623 8.623 8.562 0.061 RESID 61 (G): H 7.479 7.479 7.875 -0.396 RESID 62 (G): H 8.005 8.005 7.848 0.157 RESID 63 (Y): HA 4.681 4.681 4.658 0.023 RESID 63 (Y): H 8.884 8.884 8.143 0.741 RESID 64 (S): HA 4.504 4.504 4.467 0.037 RESID 64 (S): H 9.090 9.090 8.790 0.300 RESID 65 (R): HA 4.585 4.585 4.418 0.167 RESID 65 (R): H 7.182 7.182 7.734 -0.552 RESID 66 (M): HA 3.176 3.176 3.900 -0.724 RESID 66 (M): H 8.312 8.312 8.246 0.066 RESID 67 (G): H 8.757 8.757 8.455 0.302 RESID 68 (E): HA 3.802 3.802 4.157 -0.355 RESID 68 (E): H 6.370 6.370 7.556 -1.186 RESID 69 (C): HA 2.716 2.716 3.009 -0.293 RESID 69 (C): H 6.810 6.810 7.409 -0.599 RESID 70 (A): HA 3.740 3.740 3.962 -0.222 RESID 70 (A): H 8.534 8.534 7.558 0.976 RESID 71 (R): HA 4.065 4.065 4.035 0.030 RESID 71 (R): H 6.930 6.930 8.010 -1.080 RESID 72 (N): HA 4.767 4.767 4.740 0.027 RESID 72 (N): H 7.267 7.267 7.502 -0.235 RESID 73 (C): HA 5.129 5.129 4.497 0.632 RESID 73 (C): H 6.995 6.995 7.963 -0.968 RESID 74 (P): HA 4.736 4.736 4.389 0.347 N HA C CA CB H RESID 21 (K): ----- -0.161 ----- ----- ----- -0.007 RESID 22 (E): ----- -0.289 ----- ----- ----- -0.230 RESID 23 (E): ----- -0.201 ----- ----- ----- -0.149 RESID 24 (C): ----- 0.193 ----- ----- ----- -0.034 RESID 25 (T): ----- -0.021 ----- ----- ----- -0.043 RESID 26 (V): ----- -0.475 ----- ----- ----- 0.255 RESID 27 (P): ----- -0.425 ----- ----- ----- ----- RESID 28 (I): ----- -0.059 ----- ----- ----- -0.109 RESID 29 (G): ----- ----- ----- ----- ----- 0.864 RESID 30 (W): ----- -0.273 ----- ----- ----- 0.196 RESID 31 (S): ----- -0.020 ----- ----- ----- 0.471 RESID 32 (E): ----- -0.278 ----- ----- ----- 0.484 RESID 33 (P): ----- -0.381 ----- ----- ----- ----- RESID 34 (V): ----- -0.389 ----- ----- ----- -0.301 RESID 35 (K): ----- 0.227 ----- ----- ----- -0.087 RESID 36 (G): ----- ----- ----- ----- ----- -0.250 RESID 37 (L): ----- 0.497 ----- ----- ----- 0.538 RESID 38 (C): ----- 0.228 ----- ----- ----- 0.251 RESID 39 (K): ----- 0.173 ----- ----- ----- -0.007 RESID 40 (A): ----- -0.422 ----- ----- ----- -0.040 RESID 41 (R): ----- -0.413 ----- ----- ----- -0.230 RESID 42 (F): ----- 0.349 ----- ----- ----- 0.221 RESID 43 (T): ----- -0.127 ----- ----- ----- 0.435 RESID 44 (R): ----- -0.069 ----- ----- ----- -0.030 RESID 45 (Y): ----- -0.076 ----- ----- ----- 0.199 RESID 46 (Y): ----- -0.160 ----- ----- ----- -0.290 RESID 47 (C): ----- -0.134 ----- ----- ----- -0.077 RESID 48 (M): ----- 0.028 ----- ----- ----- -0.121 RESID 49 (G): ----- ----- ----- ----- ----- -1.455 RESID 50 (N): ----- -0.215 ----- ----- ----- 0.186 RESID 51 (C): ----- -0.119 ----- ----- ----- -0.379 RESID 52 (C): ----- 0.176 ----- ----- ----- 0.101 RESID 53 (K): ----- -0.127 ----- ----- ----- 0.027 RESID 54 (V): ----- -0.324 ----- ----- ----- -0.392 RESID 55 (Y): ----- -0.468 ----- ----- ----- -0.200 RESID 56 (E): ----- 0.304 ----- ----- ----- -0.484 RESID 57 (G): ----- ----- ----- ----- ----- 0.900 RESID 58 (C): ----- 0.653 ----- ----- ----- 1.024 RESID 59 (Y): ----- -0.080 ----- ----- ----- -0.479 RESID 60 (T): ----- -0.120 ----- ----- ----- 0.061 RESID 61 (G): ----- ----- ----- ----- ----- -0.396 RESID 62 (G): ----- ----- ----- ----- ----- 0.157 RESID 63 (Y): ----- 0.023 ----- ----- ----- 0.741 RESID 64 (S): ----- 0.037 ----- ----- ----- 0.300 RESID 65 (R): ----- 0.167 ----- ----- ----- -0.552 RESID 66 (M): ----- -0.724 ----- ----- ----- 0.066 RESID 67 (G): ----- ----- ----- ----- ----- 0.302 RESID 68 (E): ----- -0.355 ----- ----- ----- -1.186 RESID 69 (C): ----- -0.293 ----- ----- ----- -0.599 RESID 70 (A): ----- -0.222 ----- ----- ----- 0.976 RESID 71 (R): ----- 0.030 ----- ----- ----- -1.080 RESID 72 (N): ----- 0.027 ----- ----- ----- -0.235 RESID 73 (C): ----- 0.632 ----- ----- ----- -0.968 RESID 74 (P): ----- 0.347 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 61 Average Difference: 0.059 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 52 Average Difference: 0.026 +/- 0.511 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.997 -0.315 RESID 20 (D): H 8.665 8.665 8.563 0.102 RESID 21 (K): HA 4.223 4.223 4.483 -0.260 RESID 21 (K): H 8.401 8.401 8.389 0.012 RESID 22 (E): HA 4.274 4.274 4.192 0.082 RESID 22 (E): H 8.227 8.227 8.604 -0.377 RESID 23 (E): HA 4.310 4.310 4.187 0.123 RESID 23 (E): H 8.242 8.242 7.505 0.737 RESID 24 (C): HA 4.817 4.817 4.394 0.423 RESID 24 (C): H 8.465 8.465 8.635 -0.170 RESID 25 (T): HA 4.298 4.298 4.523 -0.225 RESID 25 (T): H 8.443 8.443 8.282 0.161 RESID 26 (V): HA 4.044 4.044 4.288 -0.244 RESID 26 (V): H 8.287 8.287 8.162 0.125 RESID 27 (P): HA 4.332 4.332 4.687 -0.355 RESID 28 (I): HA 3.891 3.891 3.983 -0.092 RESID 28 (I): H 8.285 8.285 8.282 0.003 RESID 29 (G): H 8.783 8.783 8.707 0.076 RESID 30 (W): HA 4.303 4.303 4.591 -0.288 RESID 30 (W): H 7.757 7.757 7.819 -0.062 RESID 31 (S): HA 4.251 4.251 4.387 -0.136 RESID 31 (S): H 7.823 7.823 7.560 0.263 RESID 32 (E): HA 4.147 4.147 4.524 -0.377 RESID 32 (E): H 8.198 8.198 7.979 0.219 RESID 33 (P): HA 3.941 3.941 4.414 -0.473 RESID 34 (V): HA 3.824 3.824 4.271 -0.447 RESID 34 (V): H 8.116 8.116 8.350 -0.234 RESID 35 (K): HA 3.724 3.724 3.302 0.422 RESID 35 (K): H 8.385 8.385 8.434 -0.049 RESID 36 (G): H 8.071 8.071 8.265 -0.194 RESID 37 (L): HA 4.374 4.374 3.896 0.478 RESID 37 (L): H 8.398 8.398 7.985 0.413 RESID 38 (C): HA 4.834 4.834 4.377 0.457 RESID 38 (C): H 7.946 7.946 7.948 -0.002 RESID 39 (K): HA 4.284 4.284 4.025 0.259 RESID 39 (K): H 8.432 8.432 8.663 -0.231 RESID 40 (A): HA 3.905 3.905 4.262 -0.357 RESID 40 (A): H 7.132 7.132 7.881 -0.749 RESID 41 (R): HA 4.055 4.055 4.446 -0.391 RESID 41 (R): H 8.059 8.059 8.394 -0.335 RESID 42 (F): HA 5.047 5.047 4.533 0.514 RESID 42 (F): H 8.118 8.118 8.043 0.075 RESID 43 (T): HA 4.824 4.824 4.921 -0.097 RESID 43 (T): H 8.752 8.752 8.273 0.479 RESID 44 (R): HA 4.817 4.817 5.236 -0.419 RESID 44 (R): H 8.792 8.792 9.008 -0.216 RESID 45 (Y): HA 5.071 5.071 5.414 -0.343 RESID 45 (Y): H 8.866 8.866 9.006 -0.140 RESID 46 (Y): HA 4.924 4.924 5.112 -0.188 RESID 46 (Y): H 9.194 9.194 9.447 -0.253 RESID 47 (C): HA 4.758 4.758 4.856 -0.098 RESID 47 (C): H 9.450 9.450 9.467 -0.017 RESID 48 (M): HA 4.571 4.571 4.319 0.252 RESID 48 (M): H 9.039 9.039 9.028 0.011 RESID 49 (G): H 6.977 6.977 7.386 -0.409 RESID 50 (N): HA 4.536 4.536 4.247 0.289 RESID 50 (N): H 8.052 8.052 8.843 -0.791 RESID 51 (C): HA 4.691 4.691 4.807 -0.116 RESID 51 (C): H 7.461 7.461 7.859 -0.398 RESID 52 (C): HA 5.466 5.466 5.456 0.010 RESID 52 (C): H 8.834 8.834 8.826 0.008 RESID 53 (K): HA 4.616 4.616 4.716 -0.100 RESID 53 (K): H 9.150 9.150 9.083 0.067 RESID 54 (V): HA 4.290 4.290 4.385 -0.095 RESID 54 (V): H 8.124 8.124 8.361 -0.237 RESID 55 (Y): HA 4.178 4.178 4.529 -0.351 RESID 55 (Y): H 8.967 8.967 8.999 -0.032 RESID 56 (E): HA 5.745 5.745 5.423 0.322 RESID 56 (E): H 8.462 8.462 8.810 -0.348 RESID 57 (G): H 9.262 9.262 8.585 0.677 RESID 58 (C): HA 4.607 4.607 3.442 1.165 RESID 58 (C): H 8.957 8.957 8.444 0.513 RESID 59 (Y): HA 4.814 4.814 4.517 0.297 RESID 59 (Y): H 7.888 7.888 8.310 -0.422 RESID 60 (T): HA 4.304 4.304 4.510 -0.206 RESID 60 (T): H 8.623 8.623 8.338 0.285 RESID 61 (G): H 7.479 7.479 8.214 -0.735 RESID 62 (G): H 8.005 8.005 7.317 0.688 RESID 63 (Y): HA 4.681 4.681 4.455 0.226 RESID 63 (Y): H 8.884 8.884 7.979 0.905 RESID 64 (S): HA 4.504 4.504 4.433 0.071 RESID 64 (S): H 9.090 9.090 8.937 0.153 RESID 65 (R): HA 4.585 4.585 4.421 0.164 RESID 65 (R): H 7.182 7.182 7.572 -0.390 RESID 66 (M): HA 3.176 3.176 4.010 -0.834 RESID 66 (M): H 8.312 8.312 7.987 0.325 RESID 67 (G): H 8.757 8.757 8.418 0.339 RESID 68 (E): HA 3.802 3.802 4.318 -0.516 RESID 68 (E): H 6.370 6.370 7.524 -1.154 RESID 69 (C): HA 2.716 2.716 2.938 -0.222 RESID 69 (C): H 6.810 6.810 7.415 -0.605 RESID 70 (A): HA 3.740 3.740 4.061 -0.321 RESID 70 (A): H 8.534 8.534 7.542 0.992 RESID 71 (R): HA 4.065 4.065 4.135 -0.070 RESID 71 (R): H 6.930 6.930 7.375 -0.445 RESID 72 (N): HA 4.767 4.767 4.712 0.055 RESID 72 (N): H 7.267 7.267 7.720 -0.453 RESID 73 (C): HA 5.129 5.129 4.749 0.380 RESID 73 (C): H 6.995 6.995 8.146 -1.151 RESID 74 (P): HA 4.736 4.736 4.421 0.315 N HA C CA CB H RESID 21 (K): ----- -0.260 ----- ----- ----- 0.012 RESID 22 (E): ----- 0.082 ----- ----- ----- -0.377 RESID 23 (E): ----- 0.123 ----- ----- ----- 0.737 RESID 24 (C): ----- 0.423 ----- ----- ----- -0.170 RESID 25 (T): ----- -0.225 ----- ----- ----- 0.161 RESID 26 (V): ----- -0.244 ----- ----- ----- 0.125 RESID 27 (P): ----- -0.355 ----- ----- ----- ----- RESID 28 (I): ----- -0.092 ----- ----- ----- 0.003 RESID 29 (G): ----- ----- ----- ----- ----- 0.076 RESID 30 (W): ----- -0.288 ----- ----- ----- -0.062 RESID 31 (S): ----- -0.136 ----- ----- ----- 0.263 RESID 32 (E): ----- -0.377 ----- ----- ----- 0.219 RESID 33 (P): ----- -0.473 ----- ----- ----- ----- RESID 34 (V): ----- -0.447 ----- ----- ----- -0.234 RESID 35 (K): ----- 0.422 ----- ----- ----- -0.049 RESID 36 (G): ----- ----- ----- ----- ----- -0.194 RESID 37 (L): ----- 0.478 ----- ----- ----- 0.413 RESID 38 (C): ----- 0.457 ----- ----- ----- -0.002 RESID 39 (K): ----- 0.259 ----- ----- ----- -0.231 RESID 40 (A): ----- -0.357 ----- ----- ----- -0.749 RESID 41 (R): ----- -0.391 ----- ----- ----- -0.335 RESID 42 (F): ----- 0.514 ----- ----- ----- 0.075 RESID 43 (T): ----- -0.097 ----- ----- ----- 0.479 RESID 44 (R): ----- -0.419 ----- ----- ----- -0.216 RESID 45 (Y): ----- -0.343 ----- ----- ----- -0.140 RESID 46 (Y): ----- -0.188 ----- ----- ----- -0.253 RESID 47 (C): ----- -0.098 ----- ----- ----- -0.017 RESID 48 (M): ----- 0.252 ----- ----- ----- 0.011 RESID 49 (G): ----- ----- ----- ----- ----- -0.409 RESID 50 (N): ----- 0.289 ----- ----- ----- -0.791 RESID 51 (C): ----- -0.116 ----- ----- ----- -0.398 RESID 52 (C): ----- 0.010 ----- ----- ----- 0.008 RESID 53 (K): ----- -0.100 ----- ----- ----- 0.067 RESID 54 (V): ----- -0.095 ----- ----- ----- -0.237 RESID 55 (Y): ----- -0.351 ----- ----- ----- -0.032 RESID 56 (E): ----- 0.322 ----- ----- ----- -0.348 RESID 57 (G): ----- ----- ----- ----- ----- 0.677 RESID 58 (C): ----- 1.165 ----- ----- ----- 0.513 RESID 59 (Y): ----- 0.297 ----- ----- ----- -0.422 RESID 60 (T): ----- -0.206 ----- ----- ----- 0.285 RESID 61 (G): ----- ----- ----- ----- ----- -0.735 RESID 62 (G): ----- ----- ----- ----- ----- 0.688 RESID 63 (Y): ----- 0.226 ----- ----- ----- 0.905 RESID 64 (S): ----- 0.071 ----- ----- ----- 0.153 RESID 65 (R): ----- 0.164 ----- ----- ----- -0.390 RESID 66 (M): ----- -0.834 ----- ----- ----- 0.325 RESID 67 (G): ----- ----- ----- ----- ----- 0.339 RESID 68 (E): ----- -0.516 ----- ----- ----- -1.154 RESID 69 (C): ----- -0.222 ----- ----- ----- -0.605 RESID 70 (A): ----- -0.321 ----- ----- ----- 0.992 RESID 71 (R): ----- -0.070 ----- ----- ----- -0.445 RESID 72 (N): ----- 0.055 ----- ----- ----- -0.453 RESID 73 (C): ----- 0.380 ----- ----- ----- -1.151 RESID 74 (P): ----- 0.315 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 61 Average Difference: 0.031 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 52 Average Difference: 0.057 +/- 0.461 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.776 -0.094 RESID 20 (D): H 8.665 8.665 8.131 0.534 RESID 21 (K): HA 4.223 4.223 4.252 -0.029 RESID 21 (K): H 8.401 8.401 8.387 0.014 RESID 22 (E): HA 4.274 4.274 4.443 -0.169 RESID 22 (E): H 8.227 8.227 8.080 0.147 RESID 23 (E): HA 4.310 4.310 4.308 0.002 RESID 23 (E): H 8.242 8.242 8.649 -0.407 RESID 24 (C): HA 4.817 4.817 4.706 0.111 RESID 24 (C): H 8.465 8.465 8.639 -0.174 RESID 25 (T): HA 4.298 4.298 4.581 -0.283 RESID 25 (T): H 8.443 8.443 8.374 0.069 RESID 26 (V): HA 4.044 4.044 4.406 -0.362 RESID 26 (V): H 8.287 8.287 7.801 0.486 RESID 27 (P): HA 4.332 4.332 4.659 -0.327 RESID 28 (I): HA 3.891 3.891 3.917 -0.026 RESID 28 (I): H 8.285 8.285 8.376 -0.091 RESID 29 (G): H 8.783 8.783 7.893 0.890 RESID 30 (W): HA 4.303 4.303 4.571 -0.268 RESID 30 (W): H 7.757 7.757 7.661 0.096 RESID 31 (S): HA 4.251 4.251 4.263 -0.012 RESID 31 (S): H 7.823 7.823 7.510 0.313 RESID 32 (E): HA 4.147 4.147 4.681 -0.534 RESID 32 (E): H 8.198 8.198 7.770 0.428 RESID 33 (P): HA 3.941 3.941 4.389 -0.448 RESID 34 (V): HA 3.824 3.824 4.235 -0.411 RESID 34 (V): H 8.116 8.116 8.430 -0.314 RESID 35 (K): HA 3.724 3.724 3.284 0.440 RESID 35 (K): H 8.385 8.385 8.473 -0.088 RESID 36 (G): H 8.071 8.071 8.128 -0.057 RESID 37 (L): HA 4.374 4.374 3.864 0.510 RESID 37 (L): H 8.398 8.398 7.725 0.673 RESID 38 (C): HA 4.834 4.834 4.510 0.324 RESID 38 (C): H 7.946 7.946 8.279 -0.333 RESID 39 (K): HA 4.284 4.284 4.160 0.124 RESID 39 (K): H 8.432 8.432 8.635 -0.203 RESID 40 (A): HA 3.905 3.905 4.387 -0.482 RESID 40 (A): H 7.132 7.132 7.689 -0.557 RESID 41 (R): HA 4.055 4.055 4.423 -0.368 RESID 41 (R): H 8.059 8.059 8.413 -0.354 RESID 42 (F): HA 5.047 5.047 4.565 0.482 RESID 42 (F): H 8.118 8.118 7.995 0.123 RESID 43 (T): HA 4.824 4.824 4.883 -0.059 RESID 43 (T): H 8.752 8.752 8.391 0.361 RESID 44 (R): HA 4.817 4.817 4.915 -0.098 RESID 44 (R): H 8.792 8.792 9.036 -0.244 RESID 45 (Y): HA 5.071 5.071 5.247 -0.176 RESID 45 (Y): H 8.866 8.866 8.876 -0.010 RESID 46 (Y): HA 4.924 4.924 5.060 -0.136 RESID 46 (Y): H 9.194 9.194 9.484 -0.290 RESID 47 (C): HA 4.758 4.758 5.028 -0.270 RESID 47 (C): H 9.450 9.450 9.488 -0.038 RESID 48 (M): HA 4.571 4.571 4.930 -0.359 RESID 48 (M): H 9.039 9.039 9.060 -0.021 RESID 49 (G): H 6.977 6.977 8.990 -2.013 RESID 50 (N): HA 4.536 4.536 4.809 -0.273 RESID 50 (N): H 8.052 8.052 8.179 -0.127 RESID 51 (C): HA 4.691 4.691 4.710 -0.019 RESID 51 (C): H 7.461 7.461 7.686 -0.225 RESID 52 (C): HA 5.466 5.466 5.277 0.189 RESID 52 (C): H 8.834 8.834 8.936 -0.102 RESID 53 (K): HA 4.616 4.616 4.807 -0.191 RESID 53 (K): H 9.150 9.150 9.072 0.078 RESID 54 (V): HA 4.290 4.290 4.385 -0.095 RESID 54 (V): H 8.124 8.124 8.590 -0.466 RESID 55 (Y): HA 4.178 4.178 4.650 -0.472 RESID 55 (Y): H 8.967 8.967 8.952 0.015 RESID 56 (E): HA 5.745 5.745 5.427 0.318 RESID 56 (E): H 8.462 8.462 8.718 -0.256 RESID 57 (G): H 9.262 9.262 8.486 0.776 RESID 58 (C): HA 4.607 4.607 3.747 0.860 RESID 58 (C): H 8.957 8.957 8.444 0.513 RESID 59 (Y): HA 4.814 4.814 4.578 0.236 RESID 59 (Y): H 7.888 7.888 8.292 -0.404 RESID 60 (T): HA 4.304 4.304 4.609 -0.305 RESID 60 (T): H 8.623 8.623 8.810 -0.187 RESID 61 (G): H 7.479 7.479 8.058 -0.579 RESID 62 (G): H 8.005 8.005 7.907 0.098 RESID 63 (Y): HA 4.681 4.681 4.685 -0.004 RESID 63 (Y): H 8.884 8.884 7.622 1.262 RESID 64 (S): HA 4.504 4.504 4.403 0.101 RESID 64 (S): H 9.090 9.090 8.808 0.282 RESID 65 (R): HA 4.585 4.585 4.564 0.021 RESID 65 (R): H 7.182 7.182 7.768 -0.586 RESID 66 (M): HA 3.176 3.176 4.018 -0.842 RESID 66 (M): H 8.312 8.312 8.092 0.220 RESID 67 (G): H 8.757 8.757 8.453 0.304 RESID 68 (E): HA 3.802 3.802 4.072 -0.270 RESID 68 (E): H 6.370 6.370 8.485 -2.115 RESID 69 (C): HA 2.716 2.716 3.306 -0.590 RESID 69 (C): H 6.810 6.810 7.286 -0.476 RESID 70 (A): HA 3.740 3.740 4.048 -0.308 RESID 70 (A): H 8.534 8.534 8.171 0.363 RESID 71 (R): HA 4.065 4.065 4.055 0.010 RESID 71 (R): H 6.930 6.930 7.994 -1.064 RESID 72 (N): HA 4.767 4.767 4.760 0.007 RESID 72 (N): H 7.267 7.267 7.539 -0.272 RESID 73 (C): HA 5.129 5.129 4.563 0.566 RESID 73 (C): H 6.995 6.995 8.178 -1.183 RESID 74 (P): HA 4.736 4.736 4.414 0.322 N HA C CA CB H RESID 21 (K): ----- -0.029 ----- ----- ----- 0.014 RESID 22 (E): ----- -0.169 ----- ----- ----- 0.147 RESID 23 (E): ----- 0.002 ----- ----- ----- -0.407 RESID 24 (C): ----- 0.111 ----- ----- ----- -0.174 RESID 25 (T): ----- -0.283 ----- ----- ----- 0.069 RESID 26 (V): ----- -0.362 ----- ----- ----- 0.486 RESID 27 (P): ----- -0.327 ----- ----- ----- ----- RESID 28 (I): ----- -0.026 ----- ----- ----- -0.091 RESID 29 (G): ----- ----- ----- ----- ----- 0.890 RESID 30 (W): ----- -0.268 ----- ----- ----- 0.096 RESID 31 (S): ----- -0.012 ----- ----- ----- 0.313 RESID 32 (E): ----- -0.534 ----- ----- ----- 0.428 RESID 33 (P): ----- -0.448 ----- ----- ----- ----- RESID 34 (V): ----- -0.411 ----- ----- ----- -0.314 RESID 35 (K): ----- 0.440 ----- ----- ----- -0.088 RESID 36 (G): ----- ----- ----- ----- ----- -0.057 RESID 37 (L): ----- 0.510 ----- ----- ----- 0.673 RESID 38 (C): ----- 0.324 ----- ----- ----- -0.333 RESID 39 (K): ----- 0.124 ----- ----- ----- -0.203 RESID 40 (A): ----- -0.482 ----- ----- ----- -0.557 RESID 41 (R): ----- -0.368 ----- ----- ----- -0.354 RESID 42 (F): ----- 0.482 ----- ----- ----- 0.123 RESID 43 (T): ----- -0.059 ----- ----- ----- 0.361 RESID 44 (R): ----- -0.098 ----- ----- ----- -0.244 RESID 45 (Y): ----- -0.176 ----- ----- ----- -0.010 RESID 46 (Y): ----- -0.136 ----- ----- ----- -0.290 RESID 47 (C): ----- -0.270 ----- ----- ----- -0.038 RESID 48 (M): ----- -0.359 ----- ----- ----- -0.021 RESID 49 (G): ----- ----- ----- ----- ----- -2.013 RESID 50 (N): ----- -0.273 ----- ----- ----- -0.127 RESID 51 (C): ----- -0.019 ----- ----- ----- -0.225 RESID 52 (C): ----- 0.189 ----- ----- ----- -0.102 RESID 53 (K): ----- -0.191 ----- ----- ----- 0.078 RESID 54 (V): ----- -0.095 ----- ----- ----- -0.466 RESID 55 (Y): ----- -0.472 ----- ----- ----- 0.015 RESID 56 (E): ----- 0.318 ----- ----- ----- -0.256 RESID 57 (G): ----- ----- ----- ----- ----- 0.776 RESID 58 (C): ----- 0.860 ----- ----- ----- 0.513 RESID 59 (Y): ----- 0.236 ----- ----- ----- -0.404 RESID 60 (T): ----- -0.305 ----- ----- ----- -0.187 RESID 61 (G): ----- ----- ----- ----- ----- -0.579 RESID 62 (G): ----- ----- ----- ----- ----- 0.098 RESID 63 (Y): ----- -0.004 ----- ----- ----- 1.262 RESID 64 (S): ----- 0.101 ----- ----- ----- 0.282 RESID 65 (R): ----- 0.021 ----- ----- ----- -0.586 RESID 66 (M): ----- -0.842 ----- ----- ----- 0.220 RESID 67 (G): ----- ----- ----- ----- ----- 0.304 RESID 68 (E): ----- -0.270 ----- ----- ----- -2.115 RESID 69 (C): ----- -0.590 ----- ----- ----- -0.476 RESID 70 (A): ----- -0.308 ----- ----- ----- 0.363 RESID 71 (R): ----- 0.010 ----- ----- ----- -1.064 RESID 72 (N): ----- 0.007 ----- ----- ----- -0.272 RESID 73 (C): ----- 0.566 ----- ----- ----- -1.183 RESID 74 (P): ----- 0.322 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 61 Average Difference: 0.074 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 52 Average Difference: 0.100 +/- 0.597 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.708 -0.026 RESID 20 (D): H 8.665 8.665 8.188 0.477 RESID 21 (K): HA 4.223 4.223 4.420 -0.197 RESID 21 (K): H 8.401 8.401 8.177 0.224 RESID 22 (E): HA 4.274 4.274 4.561 -0.287 RESID 22 (E): H 8.227 8.227 8.441 -0.214 RESID 23 (E): HA 4.310 4.310 4.562 -0.252 RESID 23 (E): H 8.242 8.242 8.524 -0.282 RESID 24 (C): HA 4.817 4.817 4.817 -0.000 RESID 24 (C): H 8.465 8.465 8.562 -0.097 RESID 25 (T): HA 4.298 4.298 4.664 -0.366 RESID 25 (T): H 8.443 8.443 8.060 0.383 RESID 26 (V): HA 4.044 4.044 4.402 -0.358 RESID 26 (V): H 8.287 8.287 7.996 0.291 RESID 27 (P): HA 4.332 4.332 4.513 -0.181 RESID 28 (I): HA 3.891 3.891 4.039 -0.148 RESID 28 (I): H 8.285 8.285 8.246 0.039 RESID 29 (G): H 8.783 8.783 8.699 0.084 RESID 30 (W): HA 4.303 4.303 4.575 -0.272 RESID 30 (W): H 7.757 7.757 7.842 -0.085 RESID 31 (S): HA 4.251 4.251 4.331 -0.080 RESID 31 (S): H 7.823 7.823 7.343 0.480 RESID 32 (E): HA 4.147 4.147 4.559 -0.412 RESID 32 (E): H 8.198 8.198 7.937 0.261 RESID 33 (P): HA 3.941 3.941 4.320 -0.379 RESID 34 (V): HA 3.824 3.824 4.323 -0.499 RESID 34 (V): H 8.116 8.116 8.410 -0.294 RESID 35 (K): HA 3.724 3.724 3.783 -0.059 RESID 35 (K): H 8.385 8.385 8.463 -0.078 RESID 36 (G): H 8.071 8.071 8.511 -0.440 RESID 37 (L): HA 4.374 4.374 3.869 0.505 RESID 37 (L): H 8.398 8.398 7.741 0.657 RESID 38 (C): HA 4.834 4.834 4.421 0.413 RESID 38 (C): H 7.946 7.946 7.910 0.036 RESID 39 (K): HA 4.284 4.284 4.031 0.253 RESID 39 (K): H 8.432 8.432 8.432 -0.000 RESID 40 (A): HA 3.905 3.905 4.266 -0.361 RESID 40 (A): H 7.132 7.132 7.648 -0.516 RESID 41 (R): HA 4.055 4.055 4.330 -0.275 RESID 41 (R): H 8.059 8.059 8.069 -0.010 RESID 42 (F): HA 5.047 5.047 4.846 0.201 RESID 42 (F): H 8.118 8.118 8.360 -0.242 RESID 43 (T): HA 4.824 4.824 5.007 -0.183 RESID 43 (T): H 8.752 8.752 8.662 0.090 RESID 44 (R): HA 4.817 4.817 4.940 -0.123 RESID 44 (R): H 8.792 8.792 8.841 -0.049 RESID 45 (Y): HA 5.071 5.071 5.328 -0.257 RESID 45 (Y): H 8.866 8.866 8.789 0.077 RESID 46 (Y): HA 4.924 4.924 5.136 -0.212 RESID 46 (Y): H 9.194 9.194 9.345 -0.151 RESID 47 (C): HA 4.758 4.758 4.947 -0.189 RESID 47 (C): H 9.450 9.450 9.590 -0.140 RESID 48 (M): HA 4.571 4.571 4.415 0.156 RESID 48 (M): H 9.039 9.039 8.890 0.149 RESID 49 (G): H 6.977 6.977 8.738 -1.761 RESID 50 (N): HA 4.536 4.536 4.833 -0.297 RESID 50 (N): H 8.052 8.052 8.153 -0.101 RESID 51 (C): HA 4.691 4.691 4.782 -0.091 RESID 51 (C): H 7.461 7.461 7.301 0.160 RESID 52 (C): HA 5.466 5.466 4.794 0.672 RESID 52 (C): H 8.834 8.834 8.932 -0.098 RESID 53 (K): HA 4.616 4.616 4.359 0.257 RESID 53 (K): H 9.150 9.150 8.718 0.432 RESID 54 (V): HA 4.290 4.290 4.238 0.052 RESID 54 (V): H 8.124 8.124 8.539 -0.415 RESID 55 (Y): HA 4.178 4.178 4.589 -0.411 RESID 55 (Y): H 8.967 8.967 9.000 -0.033 RESID 56 (E): HA 5.745 5.745 5.327 0.418 RESID 56 (E): H 8.462 8.462 8.720 -0.258 RESID 57 (G): H 9.262 9.262 8.674 0.588 RESID 58 (C): HA 4.607 4.607 4.577 0.030 RESID 58 (C): H 8.957 8.957 8.442 0.515 RESID 59 (Y): HA 4.814 4.814 4.973 -0.159 RESID 59 (Y): H 7.888 7.888 8.206 -0.318 RESID 60 (T): HA 4.304 4.304 4.597 -0.293 RESID 60 (T): H 8.623 8.623 8.731 -0.108 RESID 61 (G): H 7.479 7.479 8.169 -0.690 RESID 62 (G): H 8.005 8.005 7.894 0.111 RESID 63 (Y): HA 4.681 4.681 4.601 0.080 RESID 63 (Y): H 8.884 8.884 7.431 1.453 RESID 64 (S): HA 4.504 4.504 4.305 0.199 RESID 64 (S): H 9.090 9.090 8.848 0.242 RESID 65 (R): HA 4.585 4.585 4.628 -0.043 RESID 65 (R): H 7.182 7.182 7.641 -0.459 RESID 66 (M): HA 3.176 3.176 3.858 -0.682 RESID 66 (M): H 8.312 8.312 8.207 0.105 RESID 67 (G): H 8.757 8.757 8.523 0.234 RESID 68 (E): HA 3.802 3.802 4.249 -0.447 RESID 68 (E): H 6.370 6.370 7.659 -1.289 RESID 69 (C): HA 2.716 2.716 3.144 -0.428 RESID 69 (C): H 6.810 6.810 7.472 -0.662 RESID 70 (A): HA 3.740 3.740 4.026 -0.286 RESID 70 (A): H 8.534 8.534 8.161 0.373 RESID 71 (R): HA 4.065 4.065 4.171 -0.106 RESID 71 (R): H 6.930 6.930 7.703 -0.773 RESID 72 (N): HA 4.767 4.767 4.801 -0.034 RESID 72 (N): H 7.267 7.267 7.772 -0.505 RESID 73 (C): HA 5.129 5.129 4.528 0.601 RESID 73 (C): H 6.995 6.995 8.216 -1.221 RESID 74 (P): HA 4.736 4.736 4.386 0.350 N HA C CA CB H RESID 21 (K): ----- -0.197 ----- ----- ----- 0.224 RESID 22 (E): ----- -0.287 ----- ----- ----- -0.214 RESID 23 (E): ----- -0.252 ----- ----- ----- -0.282 RESID 24 (C): ----- -0.000 ----- ----- ----- -0.097 RESID 25 (T): ----- -0.366 ----- ----- ----- 0.383 RESID 26 (V): ----- -0.358 ----- ----- ----- 0.291 RESID 27 (P): ----- -0.181 ----- ----- ----- ----- RESID 28 (I): ----- -0.148 ----- ----- ----- 0.039 RESID 29 (G): ----- ----- ----- ----- ----- 0.084 RESID 30 (W): ----- -0.272 ----- ----- ----- -0.085 RESID 31 (S): ----- -0.080 ----- ----- ----- 0.480 RESID 32 (E): ----- -0.412 ----- ----- ----- 0.261 RESID 33 (P): ----- -0.379 ----- ----- ----- ----- RESID 34 (V): ----- -0.499 ----- ----- ----- -0.294 RESID 35 (K): ----- -0.059 ----- ----- ----- -0.078 RESID 36 (G): ----- ----- ----- ----- ----- -0.440 RESID 37 (L): ----- 0.505 ----- ----- ----- 0.657 RESID 38 (C): ----- 0.413 ----- ----- ----- 0.036 RESID 39 (K): ----- 0.253 ----- ----- ----- -0.000 RESID 40 (A): ----- -0.361 ----- ----- ----- -0.516 RESID 41 (R): ----- -0.275 ----- ----- ----- -0.010 RESID 42 (F): ----- 0.201 ----- ----- ----- -0.242 RESID 43 (T): ----- -0.183 ----- ----- ----- 0.090 RESID 44 (R): ----- -0.123 ----- ----- ----- -0.049 RESID 45 (Y): ----- -0.257 ----- ----- ----- 0.077 RESID 46 (Y): ----- -0.212 ----- ----- ----- -0.151 RESID 47 (C): ----- -0.189 ----- ----- ----- -0.140 RESID 48 (M): ----- 0.156 ----- ----- ----- 0.149 RESID 49 (G): ----- ----- ----- ----- ----- -1.761 RESID 50 (N): ----- -0.297 ----- ----- ----- -0.101 RESID 51 (C): ----- -0.091 ----- ----- ----- 0.160 RESID 52 (C): ----- 0.672 ----- ----- ----- -0.098 RESID 53 (K): ----- 0.257 ----- ----- ----- 0.432 RESID 54 (V): ----- 0.052 ----- ----- ----- -0.415 RESID 55 (Y): ----- -0.411 ----- ----- ----- -0.033 RESID 56 (E): ----- 0.418 ----- ----- ----- -0.258 RESID 57 (G): ----- ----- ----- ----- ----- 0.588 RESID 58 (C): ----- 0.030 ----- ----- ----- 0.515 RESID 59 (Y): ----- -0.159 ----- ----- ----- -0.318 RESID 60 (T): ----- -0.293 ----- ----- ----- -0.108 RESID 61 (G): ----- ----- ----- ----- ----- -0.690 RESID 62 (G): ----- ----- ----- ----- ----- 0.111 RESID 63 (Y): ----- 0.080 ----- ----- ----- 1.453 RESID 64 (S): ----- 0.199 ----- ----- ----- 0.242 RESID 65 (R): ----- -0.043 ----- ----- ----- -0.459 RESID 66 (M): ----- -0.682 ----- ----- ----- 0.105 RESID 67 (G): ----- ----- ----- ----- ----- 0.234 RESID 68 (E): ----- -0.447 ----- ----- ----- -1.289 RESID 69 (C): ----- -0.428 ----- ----- ----- -0.662 RESID 70 (A): ----- -0.286 ----- ----- ----- 0.373 RESID 71 (R): ----- -0.106 ----- ----- ----- -0.773 RESID 72 (N): ----- -0.034 ----- ----- ----- -0.505 RESID 73 (C): ----- 0.601 ----- ----- ----- -1.221 RESID 74 (P): ----- 0.350 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 61 Average Difference: 0.062 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 52 Average Difference: 0.074 +/- 0.517 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.714 -0.032 RESID 20 (D): H 8.665 8.665 8.611 0.054 RESID 21 (K): HA 4.223 4.223 4.497 -0.274 RESID 21 (K): H 8.401 8.401 8.259 0.142 RESID 22 (E): HA 4.274 4.274 4.411 -0.137 RESID 22 (E): H 8.227 8.227 8.684 -0.457 RESID 23 (E): HA 4.310 4.310 4.293 0.017 RESID 23 (E): H 8.242 8.242 8.077 0.165 RESID 24 (C): HA 4.817 4.817 4.683 0.134 RESID 24 (C): H 8.465 8.465 8.786 -0.321 RESID 25 (T): HA 4.298 4.298 4.614 -0.316 RESID 25 (T): H 8.443 8.443 8.204 0.239 RESID 26 (V): HA 4.044 4.044 4.530 -0.486 RESID 26 (V): H 8.287 8.287 8.078 0.209 RESID 27 (P): HA 4.332 4.332 4.619 -0.287 RESID 28 (I): HA 3.891 3.891 3.949 -0.058 RESID 28 (I): H 8.285 8.285 8.436 -0.151 RESID 29 (G): H 8.783 8.783 7.959 0.824 RESID 30 (W): HA 4.303 4.303 4.583 -0.280 RESID 30 (W): H 7.757 7.757 7.730 0.027 RESID 31 (S): HA 4.251 4.251 4.295 -0.044 RESID 31 (S): H 7.823 7.823 7.630 0.193 RESID 32 (E): HA 4.147 4.147 4.610 -0.463 RESID 32 (E): H 8.198 8.198 8.011 0.187 RESID 33 (P): HA 3.941 3.941 4.405 -0.464 RESID 34 (V): HA 3.824 3.824 4.149 -0.325 RESID 34 (V): H 8.116 8.116 8.420 -0.304 RESID 35 (K): HA 3.724 3.724 3.347 0.377 RESID 35 (K): H 8.385 8.385 8.411 -0.026 RESID 36 (G): H 8.071 8.071 8.321 -0.250 RESID 37 (L): HA 4.374 4.374 3.892 0.482 RESID 37 (L): H 8.398 8.398 7.958 0.440 RESID 38 (C): HA 4.834 4.834 4.394 0.440 RESID 38 (C): H 7.946 7.946 7.937 0.009 RESID 39 (K): HA 4.284 4.284 4.087 0.197 RESID 39 (K): H 8.432 8.432 8.578 -0.146 RESID 40 (A): HA 3.905 3.905 4.340 -0.435 RESID 40 (A): H 7.132 7.132 7.839 -0.707 RESID 41 (R): HA 4.055 4.055 4.362 -0.307 RESID 41 (R): H 8.059 8.059 8.085 -0.026 RESID 42 (F): HA 5.047 5.047 4.486 0.561 RESID 42 (F): H 8.118 8.118 7.894 0.224 RESID 43 (T): HA 4.824 4.824 4.752 0.072 RESID 43 (T): H 8.752 8.752 8.296 0.456 RESID 44 (R): HA 4.817 4.817 5.159 -0.342 RESID 44 (R): H 8.792 8.792 8.729 0.063 RESID 45 (Y): HA 5.071 5.071 5.438 -0.367 RESID 45 (Y): H 8.866 8.866 8.650 0.216 RESID 46 (Y): HA 4.924 4.924 5.027 -0.103 RESID 46 (Y): H 9.194 9.194 9.555 -0.361 RESID 47 (C): HA 4.758 4.758 4.743 0.015 RESID 47 (C): H 9.450 9.450 9.376 0.074 RESID 48 (M): HA 4.571 4.571 4.392 0.179 RESID 48 (M): H 9.039 9.039 8.889 0.150 RESID 49 (G): H 6.977 6.977 8.483 -1.506 RESID 50 (N): HA 4.536 4.536 4.788 -0.252 RESID 50 (N): H 8.052 8.052 7.904 0.148 RESID 51 (C): HA 4.691 4.691 4.902 -0.211 RESID 51 (C): H 7.461 7.461 7.506 -0.045 RESID 52 (C): HA 5.466 5.466 4.868 0.598 RESID 52 (C): H 8.834 8.834 8.808 0.026 RESID 53 (K): HA 4.616 4.616 4.443 0.173 RESID 53 (K): H 9.150 9.150 8.643 0.507 RESID 54 (V): HA 4.290 4.290 4.791 -0.501 RESID 54 (V): H 8.124 8.124 8.259 -0.135 RESID 55 (Y): HA 4.178 4.178 4.619 -0.441 RESID 55 (Y): H 8.967 8.967 9.163 -0.196 RESID 56 (E): HA 5.745 5.745 5.438 0.307 RESID 56 (E): H 8.462 8.462 8.711 -0.249 RESID 57 (G): H 9.262 9.262 8.927 0.336 RESID 58 (C): HA 4.607 4.607 3.432 1.175 RESID 58 (C): H 8.957 8.957 8.364 0.593 RESID 59 (Y): HA 4.814 4.814 4.576 0.238 RESID 59 (Y): H 7.888 7.888 8.281 -0.393 RESID 60 (T): HA 4.304 4.304 4.580 -0.276 RESID 60 (T): H 8.623 8.623 8.698 -0.075 RESID 61 (G): H 7.479 7.479 8.423 -0.944 RESID 62 (G): H 8.005 8.005 7.438 0.567 RESID 63 (Y): HA 4.681 4.681 4.462 0.219 RESID 63 (Y): H 8.884 8.884 8.314 0.570 RESID 64 (S): HA 4.504 4.504 4.375 0.129 RESID 64 (S): H 9.090 9.090 8.782 0.308 RESID 65 (R): HA 4.585 4.585 4.435 0.150 RESID 65 (R): H 7.182 7.182 7.752 -0.570 RESID 66 (M): HA 3.176 3.176 3.971 -0.795 RESID 66 (M): H 8.312 8.312 7.951 0.361 RESID 67 (G): H 8.757 8.757 8.556 0.201 RESID 68 (E): HA 3.802 3.802 4.152 -0.350 RESID 68 (E): H 6.370 6.370 7.722 -1.352 RESID 69 (C): HA 2.716 2.716 3.518 -0.802 RESID 69 (C): H 6.810 6.810 7.232 -0.422 RESID 70 (A): HA 3.740 3.740 3.955 -0.215 RESID 70 (A): H 8.534 8.534 8.076 0.458 RESID 71 (R): HA 4.065 4.065 4.078 -0.013 RESID 71 (R): H 6.930 6.930 7.899 -0.969 RESID 72 (N): HA 4.767 4.767 4.745 0.022 RESID 72 (N): H 7.267 7.267 7.486 -0.219 RESID 73 (C): HA 5.129 5.129 4.504 0.625 RESID 73 (C): H 6.995 6.995 8.019 -1.024 RESID 74 (P): HA 4.736 4.736 4.344 0.392 N HA C CA CB H RESID 21 (K): ----- -0.274 ----- ----- ----- 0.142 RESID 22 (E): ----- -0.137 ----- ----- ----- -0.457 RESID 23 (E): ----- 0.017 ----- ----- ----- 0.165 RESID 24 (C): ----- 0.134 ----- ----- ----- -0.321 RESID 25 (T): ----- -0.316 ----- ----- ----- 0.239 RESID 26 (V): ----- -0.486 ----- ----- ----- 0.209 RESID 27 (P): ----- -0.287 ----- ----- ----- ----- RESID 28 (I): ----- -0.058 ----- ----- ----- -0.151 RESID 29 (G): ----- ----- ----- ----- ----- 0.824 RESID 30 (W): ----- -0.280 ----- ----- ----- 0.027 RESID 31 (S): ----- -0.044 ----- ----- ----- 0.193 RESID 32 (E): ----- -0.463 ----- ----- ----- 0.187 RESID 33 (P): ----- -0.464 ----- ----- ----- ----- RESID 34 (V): ----- -0.325 ----- ----- ----- -0.304 RESID 35 (K): ----- 0.377 ----- ----- ----- -0.026 RESID 36 (G): ----- ----- ----- ----- ----- -0.250 RESID 37 (L): ----- 0.482 ----- ----- ----- 0.440 RESID 38 (C): ----- 0.440 ----- ----- ----- 0.009 RESID 39 (K): ----- 0.197 ----- ----- ----- -0.146 RESID 40 (A): ----- -0.435 ----- ----- ----- -0.707 RESID 41 (R): ----- -0.307 ----- ----- ----- -0.026 RESID 42 (F): ----- 0.561 ----- ----- ----- 0.224 RESID 43 (T): ----- 0.072 ----- ----- ----- 0.456 RESID 44 (R): ----- -0.342 ----- ----- ----- 0.063 RESID 45 (Y): ----- -0.367 ----- ----- ----- 0.216 RESID 46 (Y): ----- -0.103 ----- ----- ----- -0.361 RESID 47 (C): ----- 0.015 ----- ----- ----- 0.074 RESID 48 (M): ----- 0.179 ----- ----- ----- 0.150 RESID 49 (G): ----- ----- ----- ----- ----- -1.506 RESID 50 (N): ----- -0.252 ----- ----- ----- 0.148 RESID 51 (C): ----- -0.211 ----- ----- ----- -0.045 RESID 52 (C): ----- 0.598 ----- ----- ----- 0.026 RESID 53 (K): ----- 0.173 ----- ----- ----- 0.507 RESID 54 (V): ----- -0.501 ----- ----- ----- -0.135 RESID 55 (Y): ----- -0.441 ----- ----- ----- -0.196 RESID 56 (E): ----- 0.307 ----- ----- ----- -0.249 RESID 57 (G): ----- ----- ----- ----- ----- 0.336 RESID 58 (C): ----- 1.175 ----- ----- ----- 0.593 RESID 59 (Y): ----- 0.238 ----- ----- ----- -0.393 RESID 60 (T): ----- -0.276 ----- ----- ----- -0.075 RESID 61 (G): ----- ----- ----- ----- ----- -0.944 RESID 62 (G): ----- ----- ----- ----- ----- 0.567 RESID 63 (Y): ----- 0.219 ----- ----- ----- 0.570 RESID 64 (S): ----- 0.129 ----- ----- ----- 0.308 RESID 65 (R): ----- 0.150 ----- ----- ----- -0.570 RESID 66 (M): ----- -0.795 ----- ----- ----- 0.361 RESID 67 (G): ----- ----- ----- ----- ----- 0.201 RESID 68 (E): ----- -0.350 ----- ----- ----- -1.352 RESID 69 (C): ----- -0.802 ----- ----- ----- -0.422 RESID 70 (A): ----- -0.215 ----- ----- ----- 0.458 RESID 71 (R): ----- -0.013 ----- ----- ----- -0.969 RESID 72 (N): ----- 0.022 ----- ----- ----- -0.219 RESID 73 (C): ----- 0.625 ----- ----- ----- -1.024 RESID 74 (P): ----- 0.392 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 61 Average Difference: 0.035 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 52 Average Difference: 0.060 +/- 0.486 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.821 -0.139 RESID 20 (D): H 8.665 8.665 8.466 0.199 RESID 21 (K): HA 4.223 4.223 4.372 -0.149 RESID 21 (K): H 8.401 8.401 8.329 0.072 RESID 22 (E): HA 4.274 4.274 4.216 0.058 RESID 22 (E): H 8.227 8.227 8.075 0.152 RESID 23 (E): HA 4.310 4.310 4.127 0.183 RESID 23 (E): H 8.242 8.242 8.624 -0.382 RESID 24 (C): HA 4.817 4.817 4.171 0.646 RESID 24 (C): H 8.465 8.465 8.192 0.273 RESID 25 (T): HA 4.298 4.298 4.094 0.204 RESID 25 (T): H 8.443 8.443 8.007 0.436 RESID 26 (V): HA 4.044 4.044 4.250 -0.206 RESID 26 (V): H 8.287 8.287 8.181 0.106 RESID 27 (P): HA 4.332 4.332 4.652 -0.320 RESID 28 (I): HA 3.891 3.891 3.983 -0.092 RESID 28 (I): H 8.285 8.285 8.467 -0.182 RESID 29 (G): H 8.783 8.783 7.920 0.863 RESID 30 (W): HA 4.303 4.303 4.706 -0.403 RESID 30 (W): H 7.757 7.757 7.782 -0.025 RESID 31 (S): HA 4.251 4.251 4.346 -0.095 RESID 31 (S): H 7.823 7.823 7.669 0.154 RESID 32 (E): HA 4.147 4.147 4.405 -0.258 RESID 32 (E): H 8.198 8.198 7.758 0.440 RESID 33 (P): HA 3.941 3.941 4.299 -0.358 RESID 34 (V): HA 3.824 3.824 4.280 -0.456 RESID 34 (V): H 8.116 8.116 8.406 -0.290 RESID 35 (K): HA 3.724 3.724 3.509 0.215 RESID 35 (K): H 8.385 8.385 8.492 -0.107 RESID 36 (G): H 8.071 8.071 8.475 -0.404 RESID 37 (L): HA 4.374 4.374 3.957 0.417 RESID 37 (L): H 8.398 8.398 7.758 0.640 RESID 38 (C): HA 4.834 4.834 4.366 0.468 RESID 38 (C): H 7.946 7.946 7.946 -0.000 RESID 39 (K): HA 4.284 4.284 4.162 0.122 RESID 39 (K): H 8.432 8.432 8.507 -0.075 RESID 40 (A): HA 3.905 3.905 4.509 -0.604 RESID 40 (A): H 7.132 7.132 7.189 -0.057 RESID 41 (R): HA 4.055 4.055 4.436 -0.381 RESID 41 (R): H 8.059 8.059 8.257 -0.198 RESID 42 (F): HA 5.047 5.047 4.625 0.422 RESID 42 (F): H 8.118 8.118 7.087 1.031 RESID 43 (T): HA 4.824 4.824 4.628 0.196 RESID 43 (T): H 8.752 8.752 8.619 0.133 RESID 44 (R): HA 4.817 4.817 5.256 -0.439 RESID 44 (R): H 8.792 8.792 8.581 0.211 RESID 45 (Y): HA 5.071 5.071 5.295 -0.224 RESID 45 (Y): H 8.866 8.866 8.982 -0.116 RESID 46 (Y): HA 4.924 4.924 5.064 -0.140 RESID 46 (Y): H 9.194 9.194 9.389 -0.195 RESID 47 (C): HA 4.758 4.758 4.828 -0.070 RESID 47 (C): H 9.450 9.450 9.467 -0.017 RESID 48 (M): HA 4.571 4.571 4.571 -0.000 RESID 48 (M): H 9.039 9.039 8.691 0.348 RESID 49 (G): H 6.977 6.977 8.813 -1.836 RESID 50 (N): HA 4.536 4.536 4.974 -0.438 RESID 50 (N): H 8.052 8.052 7.875 0.177 RESID 51 (C): HA 4.691 4.691 4.907 -0.216 RESID 51 (C): H 7.461 7.461 7.478 -0.017 RESID 52 (C): HA 5.466 5.466 4.892 0.574 RESID 52 (C): H 8.834 8.834 8.856 -0.022 RESID 53 (K): HA 4.616 4.616 4.687 -0.071 RESID 53 (K): H 9.150 9.150 9.178 -0.028 RESID 54 (V): HA 4.290 4.290 4.267 0.023 RESID 54 (V): H 8.124 8.124 8.566 -0.442 RESID 55 (Y): HA 4.178 4.178 4.579 -0.401 RESID 55 (Y): H 8.967 8.967 9.010 -0.043 RESID 56 (E): HA 5.745 5.745 5.108 0.637 RESID 56 (E): H 8.462 8.462 8.739 -0.277 RESID 57 (G): H 9.262 9.262 8.583 0.679 RESID 58 (C): HA 4.607 4.607 4.740 -0.133 RESID 58 (C): H 8.957 8.957 8.640 0.317 RESID 59 (Y): HA 4.814 4.814 4.807 0.007 RESID 59 (Y): H 7.888 7.888 8.648 -0.760 RESID 60 (T): HA 4.304 4.304 3.922 0.382 RESID 60 (T): H 8.623 8.623 9.063 -0.440 RESID 61 (G): H 7.479 7.479 7.829 -0.350 RESID 62 (G): H 8.005 8.005 8.124 -0.119 RESID 63 (Y): HA 4.681 4.681 4.695 -0.014 RESID 63 (Y): H 8.884 8.884 7.680 1.204 RESID 64 (S): HA 4.504 4.504 4.461 0.043 RESID 64 (S): H 9.090 9.090 9.091 -0.001 RESID 65 (R): HA 4.585 4.585 4.539 0.046 RESID 65 (R): H 7.182 7.182 7.585 -0.403 RESID 66 (M): HA 3.176 3.176 3.694 -0.518 RESID 66 (M): H 8.312 8.312 8.203 0.109 RESID 67 (G): H 8.757 8.757 8.418 0.339 RESID 68 (E): HA 3.802 3.802 4.016 -0.214 RESID 68 (E): H 6.370 6.370 7.702 -1.332 RESID 69 (C): HA 2.716 2.716 3.324 -0.608 RESID 69 (C): H 6.810 6.810 7.371 -0.561 RESID 70 (A): HA 3.740 3.740 3.911 -0.171 RESID 70 (A): H 8.534 8.534 8.204 0.330 RESID 71 (R): HA 4.065 4.065 4.049 0.016 RESID 71 (R): H 6.930 6.930 7.753 -0.823 RESID 72 (N): HA 4.767 4.767 4.791 -0.024 RESID 72 (N): H 7.267 7.267 7.546 -0.279 RESID 73 (C): HA 5.129 5.129 4.509 0.620 RESID 73 (C): H 6.995 6.995 8.055 -1.060 RESID 74 (P): HA 4.736 4.736 4.378 0.358 N HA C CA CB H RESID 21 (K): ----- -0.149 ----- ----- ----- 0.072 RESID 22 (E): ----- 0.058 ----- ----- ----- 0.152 RESID 23 (E): ----- 0.183 ----- ----- ----- -0.382 RESID 24 (C): ----- 0.646 ----- ----- ----- 0.273 RESID 25 (T): ----- 0.204 ----- ----- ----- 0.436 RESID 26 (V): ----- -0.206 ----- ----- ----- 0.106 RESID 27 (P): ----- -0.320 ----- ----- ----- ----- RESID 28 (I): ----- -0.092 ----- ----- ----- -0.182 RESID 29 (G): ----- ----- ----- ----- ----- 0.863 RESID 30 (W): ----- -0.403 ----- ----- ----- -0.025 RESID 31 (S): ----- -0.095 ----- ----- ----- 0.154 RESID 32 (E): ----- -0.258 ----- ----- ----- 0.440 RESID 33 (P): ----- -0.358 ----- ----- ----- ----- RESID 34 (V): ----- -0.456 ----- ----- ----- -0.290 RESID 35 (K): ----- 0.215 ----- ----- ----- -0.107 RESID 36 (G): ----- ----- ----- ----- ----- -0.404 RESID 37 (L): ----- 0.417 ----- ----- ----- 0.640 RESID 38 (C): ----- 0.468 ----- ----- ----- -0.000 RESID 39 (K): ----- 0.122 ----- ----- ----- -0.075 RESID 40 (A): ----- -0.604 ----- ----- ----- -0.057 RESID 41 (R): ----- -0.381 ----- ----- ----- -0.198 RESID 42 (F): ----- 0.422 ----- ----- ----- 1.031 RESID 43 (T): ----- 0.196 ----- ----- ----- 0.133 RESID 44 (R): ----- -0.439 ----- ----- ----- 0.211 RESID 45 (Y): ----- -0.224 ----- ----- ----- -0.116 RESID 46 (Y): ----- -0.140 ----- ----- ----- -0.195 RESID 47 (C): ----- -0.070 ----- ----- ----- -0.017 RESID 48 (M): ----- -0.000 ----- ----- ----- 0.348 RESID 49 (G): ----- ----- ----- ----- ----- -1.836 RESID 50 (N): ----- -0.438 ----- ----- ----- 0.177 RESID 51 (C): ----- -0.216 ----- ----- ----- -0.017 RESID 52 (C): ----- 0.574 ----- ----- ----- -0.022 RESID 53 (K): ----- -0.071 ----- ----- ----- -0.028 RESID 54 (V): ----- 0.023 ----- ----- ----- -0.442 RESID 55 (Y): ----- -0.401 ----- ----- ----- -0.043 RESID 56 (E): ----- 0.637 ----- ----- ----- -0.277 RESID 57 (G): ----- ----- ----- ----- ----- 0.679 RESID 58 (C): ----- -0.133 ----- ----- ----- 0.317 RESID 59 (Y): ----- 0.007 ----- ----- ----- -0.760 RESID 60 (T): ----- 0.382 ----- ----- ----- -0.440 RESID 61 (G): ----- ----- ----- ----- ----- -0.350 RESID 62 (G): ----- ----- ----- ----- ----- -0.119 RESID 63 (Y): ----- -0.014 ----- ----- ----- 1.204 RESID 64 (S): ----- 0.043 ----- ----- ----- -0.001 RESID 65 (R): ----- 0.046 ----- ----- ----- -0.403 RESID 66 (M): ----- -0.518 ----- ----- ----- 0.109 RESID 67 (G): ----- ----- ----- ----- ----- 0.339 RESID 68 (E): ----- -0.214 ----- ----- ----- -1.332 RESID 69 (C): ----- -0.608 ----- ----- ----- -0.561 RESID 70 (A): ----- -0.171 ----- ----- ----- 0.330 RESID 71 (R): ----- 0.016 ----- ----- ----- -0.823 RESID 72 (N): ----- -0.024 ----- ----- ----- -0.279 RESID 73 (C): ----- 0.620 ----- ----- ----- -1.060 RESID 74 (P): ----- 0.358 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 61 Average Difference: 0.026 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 52 Average Difference: 0.051 +/- 0.530 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.716 -0.034 RESID 20 (D): H 8.665 8.665 8.417 0.248 RESID 21 (K): HA 4.223 4.223 4.511 -0.288 RESID 21 (K): H 8.401 8.401 8.344 0.057 RESID 22 (E): HA 4.274 4.274 4.210 0.064 RESID 22 (E): H 8.227 8.227 8.404 -0.177 RESID 23 (E): HA 4.310 4.310 4.560 -0.250 RESID 23 (E): H 8.242 8.242 8.569 -0.327 RESID 24 (C): HA 4.817 4.817 4.701 0.116 RESID 24 (C): H 8.465 8.465 8.646 -0.181 RESID 25 (T): HA 4.298 4.298 4.241 0.057 RESID 25 (T): H 8.443 8.443 8.785 -0.342 RESID 26 (V): HA 4.044 4.044 4.262 -0.218 RESID 26 (V): H 8.287 8.287 7.737 0.550 RESID 27 (P): HA 4.332 4.332 4.661 -0.329 RESID 28 (I): HA 3.891 3.891 3.966 -0.075 RESID 28 (I): H 8.285 8.285 8.399 -0.114 RESID 29 (G): H 8.783 8.783 8.029 0.754 RESID 30 (W): HA 4.303 4.303 4.687 -0.384 RESID 30 (W): H 7.757 7.757 7.887 -0.130 RESID 31 (S): HA 4.251 4.251 4.294 -0.043 RESID 31 (S): H 7.823 7.823 7.605 0.218 RESID 32 (E): HA 4.147 4.147 4.336 -0.189 RESID 32 (E): H 8.198 8.198 7.791 0.407 RESID 33 (P): HA 3.941 3.941 4.256 -0.315 RESID 34 (V): HA 3.824 3.824 4.263 -0.439 RESID 34 (V): H 8.116 8.116 8.486 -0.370 RESID 35 (K): HA 3.724 3.724 3.470 0.254 RESID 35 (K): H 8.385 8.385 8.524 -0.139 RESID 36 (G): H 8.071 8.071 8.277 -0.206 RESID 37 (L): HA 4.374 4.374 3.934 0.440 RESID 37 (L): H 8.398 8.398 7.953 0.445 RESID 38 (C): HA 4.834 4.834 4.407 0.427 RESID 38 (C): H 7.946 7.946 7.990 -0.044 RESID 39 (K): HA 4.284 4.284 4.297 -0.013 RESID 39 (K): H 8.432 8.432 8.493 -0.061 RESID 40 (A): HA 3.905 3.905 4.496 -0.591 RESID 40 (A): H 7.132 7.132 7.427 -0.295 RESID 41 (R): HA 4.055 4.055 4.525 -0.470 RESID 41 (R): H 8.059 8.059 8.389 -0.330 RESID 42 (F): HA 5.047 5.047 4.732 0.315 RESID 42 (F): H 8.118 8.118 8.150 -0.032 RESID 43 (T): HA 4.824 4.824 4.976 -0.152 RESID 43 (T): H 8.752 8.752 8.334 0.418 RESID 44 (R): HA 4.817 4.817 4.881 -0.064 RESID 44 (R): H 8.792 8.792 9.000 -0.208 RESID 45 (Y): HA 5.071 5.071 5.136 -0.065 RESID 45 (Y): H 8.866 8.866 8.787 0.079 RESID 46 (Y): HA 4.924 4.924 4.910 0.014 RESID 46 (Y): H 9.194 9.194 9.255 -0.061 RESID 47 (C): HA 4.758 4.758 4.904 -0.146 RESID 47 (C): H 9.450 9.450 9.418 0.032 RESID 48 (M): HA 4.571 4.571 4.545 0.026 RESID 48 (M): H 9.039 9.039 8.694 0.345 RESID 49 (G): H 6.977 6.977 7.398 -0.421 RESID 50 (N): HA 4.536 4.536 4.257 0.279 RESID 50 (N): H 8.052 8.052 8.645 -0.593 RESID 51 (C): HA 4.691 4.691 4.721 -0.030 RESID 51 (C): H 7.461 7.461 7.967 -0.506 RESID 52 (C): HA 5.466 5.466 4.705 0.761 RESID 52 (C): H 8.834 8.834 8.802 0.032 RESID 53 (K): HA 4.616 4.616 4.686 -0.070 RESID 53 (K): H 9.150 9.150 9.067 0.083 RESID 54 (V): HA 4.290 4.290 4.367 -0.077 RESID 54 (V): H 8.124 8.124 8.511 -0.387 RESID 55 (Y): HA 4.178 4.178 4.626 -0.448 RESID 55 (Y): H 8.967 8.967 8.860 0.107 RESID 56 (E): HA 5.745 5.745 5.374 0.371 RESID 56 (E): H 8.462 8.462 8.783 -0.321 RESID 57 (G): H 9.262 9.262 8.473 0.789 RESID 58 (C): HA 4.607 4.607 3.627 0.980 RESID 58 (C): H 8.957 8.957 8.308 0.649 RESID 59 (Y): HA 4.814 4.814 4.542 0.272 RESID 59 (Y): H 7.888 7.888 8.230 -0.342 RESID 60 (T): HA 4.304 4.304 4.536 -0.232 RESID 60 (T): H 8.623 8.623 8.723 -0.100 RESID 61 (G): H 7.479 7.479 7.995 -0.516 RESID 62 (G): H 8.005 8.005 7.987 0.018 RESID 63 (Y): HA 4.681 4.681 4.498 0.183 RESID 63 (Y): H 8.884 8.884 7.898 0.986 RESID 64 (S): HA 4.504 4.504 4.507 -0.003 RESID 64 (S): H 9.090 9.090 8.803 0.287 RESID 65 (R): HA 4.585 4.585 4.604 -0.019 RESID 65 (R): H 7.182 7.182 7.868 -0.686 RESID 66 (M): HA 3.176 3.176 3.949 -0.773 RESID 66 (M): H 8.312 8.312 8.302 0.010 RESID 67 (G): H 8.757 8.757 8.484 0.273 RESID 68 (E): HA 3.802 3.802 4.005 -0.203 RESID 68 (E): H 6.370 6.370 7.647 -1.277 RESID 69 (C): HA 2.716 2.716 3.166 -0.450 RESID 69 (C): H 6.810 6.810 7.477 -0.667 RESID 70 (A): HA 3.740 3.740 3.996 -0.256 RESID 70 (A): H 8.534 8.534 7.844 0.690 RESID 71 (R): HA 4.065 4.065 4.096 -0.031 RESID 71 (R): H 6.930 6.930 7.935 -1.005 RESID 72 (N): HA 4.767 4.767 4.740 0.027 RESID 72 (N): H 7.267 7.267 7.491 -0.224 RESID 73 (C): HA 5.129 5.129 4.661 0.468 RESID 73 (C): H 6.995 6.995 8.106 -1.111 RESID 74 (P): HA 4.736 4.736 4.440 0.296 N HA C CA CB H RESID 21 (K): ----- -0.288 ----- ----- ----- 0.057 RESID 22 (E): ----- 0.064 ----- ----- ----- -0.177 RESID 23 (E): ----- -0.250 ----- ----- ----- -0.327 RESID 24 (C): ----- 0.116 ----- ----- ----- -0.181 RESID 25 (T): ----- 0.057 ----- ----- ----- -0.342 RESID 26 (V): ----- -0.218 ----- ----- ----- 0.550 RESID 27 (P): ----- -0.329 ----- ----- ----- ----- RESID 28 (I): ----- -0.075 ----- ----- ----- -0.114 RESID 29 (G): ----- ----- ----- ----- ----- 0.754 RESID 30 (W): ----- -0.384 ----- ----- ----- -0.130 RESID 31 (S): ----- -0.043 ----- ----- ----- 0.218 RESID 32 (E): ----- -0.189 ----- ----- ----- 0.407 RESID 33 (P): ----- -0.315 ----- ----- ----- ----- RESID 34 (V): ----- -0.439 ----- ----- ----- -0.370 RESID 35 (K): ----- 0.254 ----- ----- ----- -0.139 RESID 36 (G): ----- ----- ----- ----- ----- -0.206 RESID 37 (L): ----- 0.440 ----- ----- ----- 0.445 RESID 38 (C): ----- 0.427 ----- ----- ----- -0.044 RESID 39 (K): ----- -0.013 ----- ----- ----- -0.061 RESID 40 (A): ----- -0.591 ----- ----- ----- -0.295 RESID 41 (R): ----- -0.470 ----- ----- ----- -0.330 RESID 42 (F): ----- 0.315 ----- ----- ----- -0.032 RESID 43 (T): ----- -0.152 ----- ----- ----- 0.418 RESID 44 (R): ----- -0.064 ----- ----- ----- -0.208 RESID 45 (Y): ----- -0.065 ----- ----- ----- 0.079 RESID 46 (Y): ----- 0.014 ----- ----- ----- -0.061 RESID 47 (C): ----- -0.146 ----- ----- ----- 0.032 RESID 48 (M): ----- 0.026 ----- ----- ----- 0.345 RESID 49 (G): ----- ----- ----- ----- ----- -0.421 RESID 50 (N): ----- 0.279 ----- ----- ----- -0.593 RESID 51 (C): ----- -0.030 ----- ----- ----- -0.506 RESID 52 (C): ----- 0.761 ----- ----- ----- 0.032 RESID 53 (K): ----- -0.070 ----- ----- ----- 0.083 RESID 54 (V): ----- -0.077 ----- ----- ----- -0.387 RESID 55 (Y): ----- -0.448 ----- ----- ----- 0.107 RESID 56 (E): ----- 0.371 ----- ----- ----- -0.321 RESID 57 (G): ----- ----- ----- ----- ----- 0.789 RESID 58 (C): ----- 0.980 ----- ----- ----- 0.649 RESID 59 (Y): ----- 0.272 ----- ----- ----- -0.342 RESID 60 (T): ----- -0.232 ----- ----- ----- -0.100 RESID 61 (G): ----- ----- ----- ----- ----- -0.516 RESID 62 (G): ----- ----- ----- ----- ----- 0.018 RESID 63 (Y): ----- 0.183 ----- ----- ----- 0.986 RESID 64 (S): ----- -0.003 ----- ----- ----- 0.287 RESID 65 (R): ----- -0.019 ----- ----- ----- -0.686 RESID 66 (M): ----- -0.773 ----- ----- ----- 0.010 RESID 67 (G): ----- ----- ----- ----- ----- 0.273 RESID 68 (E): ----- -0.203 ----- ----- ----- -1.277 RESID 69 (C): ----- -0.450 ----- ----- ----- -0.667 RESID 70 (A): ----- -0.256 ----- ----- ----- 0.690 RESID 71 (R): ----- -0.031 ----- ----- ----- -1.005 RESID 72 (N): ----- 0.027 ----- ----- ----- -0.224 RESID 73 (C): ----- 0.468 ----- ----- ----- -1.111 RESID 74 (P): ----- 0.296 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 61 Average Difference: 0.023 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 52 Average Difference: 0.071 +/- 0.466 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.912 -0.230 RESID 20 (D): H 8.665 8.665 8.118 0.547 RESID 21 (K): HA 4.223 4.223 4.424 -0.201 RESID 21 (K): H 8.401 8.401 8.414 -0.013 RESID 22 (E): HA 4.274 4.274 4.465 -0.191 RESID 22 (E): H 8.227 8.227 8.531 -0.304 RESID 23 (E): HA 4.310 4.310 4.500 -0.190 RESID 23 (E): H 8.242 8.242 7.907 0.335 RESID 24 (C): HA 4.817 4.817 4.682 0.135 RESID 24 (C): H 8.465 8.465 8.541 -0.076 RESID 25 (T): HA 4.298 4.298 4.431 -0.133 RESID 25 (T): H 8.443 8.443 8.206 0.237 RESID 26 (V): HA 4.044 4.044 4.382 -0.338 RESID 26 (V): H 8.287 8.287 7.899 0.388 RESID 27 (P): HA 4.332 4.332 4.524 -0.192 RESID 28 (I): HA 3.891 3.891 3.934 -0.043 RESID 28 (I): H 8.285 8.285 8.076 0.209 RESID 29 (G): H 8.783 8.783 8.782 0.001 RESID 30 (W): HA 4.303 4.303 4.564 -0.261 RESID 30 (W): H 7.757 7.757 7.681 0.076 RESID 31 (S): HA 4.251 4.251 4.221 0.030 RESID 31 (S): H 7.823 7.823 7.602 0.221 RESID 32 (E): HA 4.147 4.147 4.681 -0.534 RESID 32 (E): H 8.198 8.198 7.747 0.451 RESID 33 (P): HA 3.941 3.941 4.256 -0.315 RESID 34 (V): HA 3.824 3.824 4.089 -0.265 RESID 34 (V): H 8.116 8.116 8.301 -0.185 RESID 35 (K): HA 3.724 3.724 3.412 0.312 RESID 35 (K): H 8.385 8.385 8.423 -0.038 RESID 36 (G): H 8.071 8.071 8.169 -0.098 RESID 37 (L): HA 4.374 4.374 3.826 0.548 RESID 37 (L): H 8.398 8.398 7.721 0.677 RESID 38 (C): HA 4.834 4.834 4.443 0.391 RESID 38 (C): H 7.946 7.946 7.888 0.058 RESID 39 (K): HA 4.284 4.284 4.103 0.181 RESID 39 (K): H 8.432 8.432 8.633 -0.201 RESID 40 (A): HA 3.905 3.905 4.454 -0.549 RESID 40 (A): H 7.132 7.132 7.494 -0.362 RESID 41 (R): HA 4.055 4.055 4.560 -0.505 RESID 41 (R): H 8.059 8.059 8.273 -0.214 RESID 42 (F): HA 5.047 5.047 4.595 0.452 RESID 42 (F): H 8.118 8.118 8.054 0.064 RESID 43 (T): HA 4.824 4.824 4.827 -0.003 RESID 43 (T): H 8.752 8.752 8.370 0.382 RESID 44 (R): HA 4.817 4.817 5.111 -0.294 RESID 44 (R): H 8.792 8.792 8.913 -0.121 RESID 45 (Y): HA 5.071 5.071 5.368 -0.297 RESID 45 (Y): H 8.866 8.866 8.841 0.025 RESID 46 (Y): HA 4.924 4.924 5.114 -0.190 RESID 46 (Y): H 9.194 9.194 9.494 -0.300 RESID 47 (C): HA 4.758 4.758 5.092 -0.334 RESID 47 (C): H 9.450 9.450 9.461 -0.011 RESID 48 (M): HA 4.571 4.571 4.831 -0.260 RESID 48 (M): H 9.039 9.039 8.614 0.425 RESID 49 (G): H 6.977 6.977 8.085 -1.108 RESID 50 (N): HA 4.536 4.536 5.039 -0.503 RESID 50 (N): H 8.052 8.052 8.567 -0.515 RESID 51 (C): HA 4.691 4.691 4.794 -0.103 RESID 51 (C): H 7.461 7.461 7.423 0.038 RESID 52 (C): HA 5.466 5.466 5.041 0.425 RESID 52 (C): H 8.834 8.834 8.808 0.026 RESID 53 (K): HA 4.616 4.616 4.652 -0.036 RESID 53 (K): H 9.150 9.150 9.001 0.149 RESID 54 (V): HA 4.290 4.290 4.200 0.090 RESID 54 (V): H 8.124 8.124 8.434 -0.310 RESID 55 (Y): HA 4.178 4.178 4.617 -0.439 RESID 55 (Y): H 8.967 8.967 9.033 -0.066 RESID 56 (E): HA 5.745 5.745 5.490 0.255 RESID 56 (E): H 8.462 8.462 8.796 -0.334 RESID 57 (G): H 9.262 9.262 8.430 0.832 RESID 58 (C): HA 4.607 4.607 3.282 1.325 RESID 58 (C): H 8.957 8.957 8.368 0.589 RESID 59 (Y): HA 4.814 4.814 4.545 0.269 RESID 59 (Y): H 7.888 7.888 8.254 -0.366 RESID 60 (T): HA 4.304 4.304 4.463 -0.159 RESID 60 (T): H 8.623 8.623 8.506 0.117 RESID 61 (G): H 7.479 7.479 7.971 -0.492 RESID 62 (G): H 8.005 8.005 7.923 0.082 RESID 63 (Y): HA 4.681 4.681 4.482 0.199 RESID 63 (Y): H 8.884 8.884 8.087 0.797 RESID 64 (S): HA 4.504 4.504 4.334 0.170 RESID 64 (S): H 9.090 9.090 8.857 0.233 RESID 65 (R): HA 4.585 4.585 4.549 0.036 RESID 65 (R): H 7.182 7.182 7.725 -0.543 RESID 66 (M): HA 3.176 3.176 3.810 -0.634 RESID 66 (M): H 8.312 8.312 8.042 0.270 RESID 67 (G): H 8.757 8.757 8.185 0.572 RESID 68 (E): HA 3.802 3.802 4.245 -0.443 RESID 68 (E): H 6.370 6.370 7.686 -1.316 RESID 69 (C): HA 2.716 2.716 2.730 -0.014 RESID 69 (C): H 6.810 6.810 7.343 -0.533 RESID 70 (A): HA 3.740 3.740 4.225 -0.485 RESID 70 (A): H 8.534 8.534 7.372 1.162 RESID 71 (R): HA 4.065 4.065 4.047 0.018 RESID 71 (R): H 6.930 6.930 7.413 -0.483 RESID 72 (N): HA 4.767 4.767 4.779 -0.012 RESID 72 (N): H 7.267 7.267 7.689 -0.422 RESID 73 (C): HA 5.129 5.129 4.624 0.505 RESID 73 (C): H 6.995 6.995 8.166 -1.171 RESID 74 (P): HA 4.736 4.736 4.300 0.436 N HA C CA CB H RESID 21 (K): ----- -0.201 ----- ----- ----- -0.013 RESID 22 (E): ----- -0.191 ----- ----- ----- -0.304 RESID 23 (E): ----- -0.190 ----- ----- ----- 0.335 RESID 24 (C): ----- 0.135 ----- ----- ----- -0.076 RESID 25 (T): ----- -0.133 ----- ----- ----- 0.237 RESID 26 (V): ----- -0.338 ----- ----- ----- 0.388 RESID 27 (P): ----- -0.192 ----- ----- ----- ----- RESID 28 (I): ----- -0.043 ----- ----- ----- 0.209 RESID 29 (G): ----- ----- ----- ----- ----- 0.001 RESID 30 (W): ----- -0.261 ----- ----- ----- 0.076 RESID 31 (S): ----- 0.030 ----- ----- ----- 0.221 RESID 32 (E): ----- -0.534 ----- ----- ----- 0.451 RESID 33 (P): ----- -0.315 ----- ----- ----- ----- RESID 34 (V): ----- -0.265 ----- ----- ----- -0.185 RESID 35 (K): ----- 0.312 ----- ----- ----- -0.038 RESID 36 (G): ----- ----- ----- ----- ----- -0.098 RESID 37 (L): ----- 0.548 ----- ----- ----- 0.677 RESID 38 (C): ----- 0.391 ----- ----- ----- 0.058 RESID 39 (K): ----- 0.181 ----- ----- ----- -0.201 RESID 40 (A): ----- -0.549 ----- ----- ----- -0.362 RESID 41 (R): ----- -0.505 ----- ----- ----- -0.214 RESID 42 (F): ----- 0.452 ----- ----- ----- 0.064 RESID 43 (T): ----- -0.003 ----- ----- ----- 0.382 RESID 44 (R): ----- -0.294 ----- ----- ----- -0.121 RESID 45 (Y): ----- -0.297 ----- ----- ----- 0.025 RESID 46 (Y): ----- -0.190 ----- ----- ----- -0.300 RESID 47 (C): ----- -0.334 ----- ----- ----- -0.011 RESID 48 (M): ----- -0.260 ----- ----- ----- 0.425 RESID 49 (G): ----- ----- ----- ----- ----- -1.108 RESID 50 (N): ----- -0.503 ----- ----- ----- -0.515 RESID 51 (C): ----- -0.103 ----- ----- ----- 0.038 RESID 52 (C): ----- 0.425 ----- ----- ----- 0.026 RESID 53 (K): ----- -0.036 ----- ----- ----- 0.149 RESID 54 (V): ----- 0.090 ----- ----- ----- -0.310 RESID 55 (Y): ----- -0.439 ----- ----- ----- -0.066 RESID 56 (E): ----- 0.255 ----- ----- ----- -0.334 RESID 57 (G): ----- ----- ----- ----- ----- 0.832 RESID 58 (C): ----- 1.325 ----- ----- ----- 0.589 RESID 59 (Y): ----- 0.269 ----- ----- ----- -0.366 RESID 60 (T): ----- -0.159 ----- ----- ----- 0.117 RESID 61 (G): ----- ----- ----- ----- ----- -0.492 RESID 62 (G): ----- ----- ----- ----- ----- 0.082 RESID 63 (Y): ----- 0.199 ----- ----- ----- 0.797 RESID 64 (S): ----- 0.170 ----- ----- ----- 0.233 RESID 65 (R): ----- 0.036 ----- ----- ----- -0.543 RESID 66 (M): ----- -0.634 ----- ----- ----- 0.270 RESID 67 (G): ----- ----- ----- ----- ----- 0.572 RESID 68 (E): ----- -0.443 ----- ----- ----- -1.316 RESID 69 (C): ----- -0.014 ----- ----- ----- -0.533 RESID 70 (A): ----- -0.485 ----- ----- ----- 1.162 RESID 71 (R): ----- 0.018 ----- ----- ----- -0.483 RESID 72 (N): ----- -0.012 ----- ----- ----- -0.422 RESID 73 (C): ----- 0.505 ----- ----- ----- -1.171 RESID 74 (P): ----- 0.436 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 61 Average Difference: 0.040 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 52 Average Difference: 0.012 +/- 0.482 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.957 -0.275 RESID 20 (D): H 8.665 8.665 8.634 0.031 RESID 21 (K): HA 4.223 4.223 4.472 -0.249 RESID 21 (K): H 8.401 8.401 8.570 -0.169 RESID 22 (E): HA 4.274 4.274 4.247 0.027 RESID 22 (E): H 8.227 8.227 8.569 -0.342 RESID 23 (E): HA 4.310 4.310 4.491 -0.181 RESID 23 (E): H 8.242 8.242 8.473 -0.231 RESID 24 (C): HA 4.817 4.817 4.610 0.207 RESID 24 (C): H 8.465 8.465 8.707 -0.242 RESID 25 (T): HA 4.298 4.298 4.242 0.056 RESID 25 (T): H 8.443 8.443 7.379 1.064 RESID 26 (V): HA 4.044 4.044 4.102 -0.058 RESID 26 (V): H 8.287 8.287 8.210 0.077 RESID 27 (P): HA 4.332 4.332 4.618 -0.286 RESID 28 (I): HA 3.891 3.891 3.915 -0.024 RESID 28 (I): H 8.285 8.285 8.250 0.035 RESID 29 (G): H 8.783 8.783 8.805 -0.022 RESID 30 (W): HA 4.303 4.303 4.645 -0.342 RESID 30 (W): H 7.757 7.757 7.909 -0.152 RESID 31 (S): HA 4.251 4.251 4.332 -0.081 RESID 31 (S): H 7.823 7.823 7.589 0.234 RESID 32 (E): HA 4.147 4.147 4.448 -0.301 RESID 32 (E): H 8.198 8.198 7.804 0.394 RESID 33 (P): HA 3.941 3.941 4.317 -0.376 RESID 34 (V): HA 3.824 3.824 4.238 -0.414 RESID 34 (V): H 8.116 8.116 8.413 -0.297 RESID 35 (K): HA 3.724 3.724 3.632 0.092 RESID 35 (K): H 8.385 8.385 8.535 -0.150 RESID 36 (G): H 8.071 8.071 8.650 -0.579 RESID 37 (L): HA 4.374 4.374 3.828 0.546 RESID 37 (L): H 8.398 8.398 7.875 0.523 RESID 38 (C): HA 4.834 4.834 4.423 0.411 RESID 38 (C): H 7.946 7.946 7.779 0.167 RESID 39 (K): HA 4.284 4.284 4.218 0.066 RESID 39 (K): H 8.432 8.432 8.536 -0.104 RESID 40 (A): HA 3.905 3.905 4.471 -0.566 RESID 40 (A): H 7.132 7.132 7.110 0.022 RESID 41 (R): HA 4.055 4.055 4.342 -0.287 RESID 41 (R): H 8.059 8.059 8.150 -0.091 RESID 42 (F): HA 5.047 5.047 4.700 0.347 RESID 42 (F): H 8.118 8.118 8.180 -0.062 RESID 43 (T): HA 4.824 4.824 4.526 0.298 RESID 43 (T): H 8.752 8.752 8.558 0.194 RESID 44 (R): HA 4.817 4.817 5.039 -0.222 RESID 44 (R): H 8.792 8.792 8.471 0.321 RESID 45 (Y): HA 5.071 5.071 5.144 -0.073 RESID 45 (Y): H 8.866 8.866 8.846 0.020 RESID 46 (Y): HA 4.924 4.924 4.915 0.009 RESID 46 (Y): H 9.194 9.194 8.987 0.207 RESID 47 (C): HA 4.758 4.758 4.875 -0.117 RESID 47 (C): H 9.450 9.450 9.394 0.056 RESID 48 (M): HA 4.571 4.571 4.688 -0.117 RESID 48 (M): H 9.039 9.039 8.862 0.177 RESID 49 (G): H 6.977 6.977 8.385 -1.408 RESID 50 (N): HA 4.536 4.536 4.837 -0.301 RESID 50 (N): H 8.052 8.052 8.372 -0.320 RESID 51 (C): HA 4.691 4.691 5.040 -0.349 RESID 51 (C): H 7.461 7.461 7.391 0.070 RESID 52 (C): HA 5.466 5.466 5.223 0.243 RESID 52 (C): H 8.834 8.834 8.846 -0.012 RESID 53 (K): HA 4.616 4.616 4.715 -0.099 RESID 53 (K): H 9.150 9.150 8.980 0.170 RESID 54 (V): HA 4.290 4.290 4.448 -0.158 RESID 54 (V): H 8.124 8.124 8.651 -0.527 RESID 55 (Y): HA 4.178 4.178 4.484 -0.306 RESID 55 (Y): H 8.967 8.967 8.302 0.665 RESID 56 (E): HA 5.745 5.745 4.372 1.373 RESID 56 (E): H 8.462 8.462 8.641 -0.179 RESID 57 (G): H 9.262 9.262 8.255 1.007 RESID 58 (C): HA 4.607 4.607 4.214 0.393 RESID 58 (C): H 8.957 8.957 8.147 0.810 RESID 59 (Y): HA 4.814 4.814 4.794 0.020 RESID 59 (Y): H 7.888 7.888 8.686 -0.798 RESID 60 (T): HA 4.304 4.304 3.990 0.314 RESID 60 (T): H 8.623 8.623 8.476 0.147 RESID 61 (G): H 7.479 7.479 7.932 -0.453 RESID 62 (G): H 8.005 8.005 7.204 0.801 RESID 63 (Y): HA 4.681 4.681 4.363 0.318 RESID 63 (Y): H 8.884 8.884 8.121 0.763 RESID 64 (S): HA 4.504 4.504 4.479 0.025 RESID 64 (S): H 9.090 9.090 8.601 0.489 RESID 65 (R): HA 4.585 4.585 4.458 0.127 RESID 65 (R): H 7.182 7.182 7.742 -0.560 RESID 66 (M): HA 3.176 3.176 4.054 -0.878 RESID 66 (M): H 8.312 8.312 8.233 0.079 RESID 67 (G): H 8.757 8.757 8.494 0.263 RESID 68 (E): HA 3.802 3.802 4.180 -0.378 RESID 68 (E): H 6.370 6.370 7.631 -1.261 RESID 69 (C): HA 2.716 2.716 3.086 -0.370 RESID 69 (C): H 6.810 6.810 7.332 -0.522 RESID 70 (A): HA 3.740 3.740 4.047 -0.307 RESID 70 (A): H 8.534 8.534 7.911 0.623 RESID 71 (R): HA 4.065 4.065 4.060 0.005 RESID 71 (R): H 6.930 6.930 7.564 -0.634 RESID 72 (N): HA 4.767 4.767 4.739 0.028 RESID 72 (N): H 7.267 7.267 7.571 -0.304 RESID 73 (C): HA 5.129 5.129 4.596 0.533 RESID 73 (C): H 6.995 6.995 8.031 -1.036 RESID 74 (P): HA 4.736 4.736 4.401 0.335 N HA C CA CB H RESID 21 (K): ----- -0.249 ----- ----- ----- -0.169 RESID 22 (E): ----- 0.027 ----- ----- ----- -0.342 RESID 23 (E): ----- -0.181 ----- ----- ----- -0.231 RESID 24 (C): ----- 0.207 ----- ----- ----- -0.242 RESID 25 (T): ----- 0.056 ----- ----- ----- 1.064 RESID 26 (V): ----- -0.058 ----- ----- ----- 0.077 RESID 27 (P): ----- -0.286 ----- ----- ----- ----- RESID 28 (I): ----- -0.024 ----- ----- ----- 0.035 RESID 29 (G): ----- ----- ----- ----- ----- -0.022 RESID 30 (W): ----- -0.342 ----- ----- ----- -0.152 RESID 31 (S): ----- -0.081 ----- ----- ----- 0.234 RESID 32 (E): ----- -0.301 ----- ----- ----- 0.394 RESID 33 (P): ----- -0.376 ----- ----- ----- ----- RESID 34 (V): ----- -0.414 ----- ----- ----- -0.297 RESID 35 (K): ----- 0.092 ----- ----- ----- -0.150 RESID 36 (G): ----- ----- ----- ----- ----- -0.579 RESID 37 (L): ----- 0.546 ----- ----- ----- 0.523 RESID 38 (C): ----- 0.411 ----- ----- ----- 0.167 RESID 39 (K): ----- 0.066 ----- ----- ----- -0.104 RESID 40 (A): ----- -0.566 ----- ----- ----- 0.022 RESID 41 (R): ----- -0.287 ----- ----- ----- -0.091 RESID 42 (F): ----- 0.347 ----- ----- ----- -0.062 RESID 43 (T): ----- 0.298 ----- ----- ----- 0.194 RESID 44 (R): ----- -0.222 ----- ----- ----- 0.321 RESID 45 (Y): ----- -0.073 ----- ----- ----- 0.020 RESID 46 (Y): ----- 0.009 ----- ----- ----- 0.207 RESID 47 (C): ----- -0.117 ----- ----- ----- 0.056 RESID 48 (M): ----- -0.117 ----- ----- ----- 0.177 RESID 49 (G): ----- ----- ----- ----- ----- -1.408 RESID 50 (N): ----- -0.301 ----- ----- ----- -0.320 RESID 51 (C): ----- -0.349 ----- ----- ----- 0.070 RESID 52 (C): ----- 0.243 ----- ----- ----- -0.012 RESID 53 (K): ----- -0.099 ----- ----- ----- 0.170 RESID 54 (V): ----- -0.158 ----- ----- ----- -0.527 RESID 55 (Y): ----- -0.306 ----- ----- ----- 0.665 RESID 56 (E): ----- 1.373 ----- ----- ----- -0.179 RESID 57 (G): ----- ----- ----- ----- ----- 1.007 RESID 58 (C): ----- 0.393 ----- ----- ----- 0.810 RESID 59 (Y): ----- 0.020 ----- ----- ----- -0.798 RESID 60 (T): ----- 0.314 ----- ----- ----- 0.147 RESID 61 (G): ----- ----- ----- ----- ----- -0.453 RESID 62 (G): ----- ----- ----- ----- ----- 0.801 RESID 63 (Y): ----- 0.318 ----- ----- ----- 0.763 RESID 64 (S): ----- 0.025 ----- ----- ----- 0.489 RESID 65 (R): ----- 0.127 ----- ----- ----- -0.560 RESID 66 (M): ----- -0.878 ----- ----- ----- 0.079 RESID 67 (G): ----- ----- ----- ----- ----- 0.263 RESID 68 (E): ----- -0.378 ----- ----- ----- -1.261 RESID 69 (C): ----- -0.370 ----- ----- ----- -0.522 RESID 70 (A): ----- -0.307 ----- ----- ----- 0.623 RESID 71 (R): ----- 0.005 ----- ----- ----- -0.634 RESID 72 (N): ----- 0.028 ----- ----- ----- -0.304 RESID 73 (C): ----- 0.533 ----- ----- ----- -1.036 RESID 74 (P): ----- 0.335 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 61 Average Difference: 0.041 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 52 Average Difference: 0.020 +/- 0.518 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.655 0.027 RESID 20 (D): H 8.665 8.665 8.172 0.493 RESID 21 (K): HA 4.223 4.223 4.121 0.102 RESID 21 (K): H 8.401 8.401 8.368 0.033 RESID 22 (E): HA 4.274 4.274 4.494 -0.220 RESID 22 (E): H 8.227 8.227 8.071 0.156 RESID 23 (E): HA 4.310 4.310 4.163 0.147 RESID 23 (E): H 8.242 8.242 7.778 0.464 RESID 24 (C): HA 4.817 4.817 4.489 0.328 RESID 24 (C): H 8.465 8.465 8.797 -0.332 RESID 25 (T): HA 4.298 4.298 4.358 -0.060 RESID 25 (T): H 8.443 8.443 8.165 0.278 RESID 26 (V): HA 4.044 4.044 4.189 -0.145 RESID 26 (V): H 8.287 8.287 8.257 0.030 RESID 27 (P): HA 4.332 4.332 4.581 -0.249 RESID 28 (I): HA 3.891 3.891 3.886 0.005 RESID 28 (I): H 8.285 8.285 8.169 0.116 RESID 29 (G): H 8.783 8.783 8.887 -0.104 RESID 30 (W): HA 4.303 4.303 4.643 -0.340 RESID 30 (W): H 7.757 7.757 7.798 -0.041 RESID 31 (S): HA 4.251 4.251 4.315 -0.064 RESID 31 (S): H 7.823 7.823 7.538 0.285 RESID 32 (E): HA 4.147 4.147 4.916 -0.769 RESID 32 (E): H 8.198 8.198 7.917 0.281 RESID 33 (P): HA 3.941 3.941 4.367 -0.426 RESID 34 (V): HA 3.824 3.824 4.214 -0.390 RESID 34 (V): H 8.116 8.116 8.348 -0.232 RESID 35 (K): HA 3.724 3.724 3.146 0.578 RESID 35 (K): H 8.385 8.385 8.473 -0.088 RESID 36 (G): H 8.071 8.071 8.156 -0.085 RESID 37 (L): HA 4.374 4.374 3.830 0.544 RESID 37 (L): H 8.398 8.398 7.706 0.692 RESID 38 (C): HA 4.834 4.834 4.484 0.350 RESID 38 (C): H 7.946 7.946 7.893 0.053 RESID 39 (K): HA 4.284 4.284 3.981 0.303 RESID 39 (K): H 8.432 8.432 8.681 -0.249 RESID 40 (A): HA 3.905 3.905 4.429 -0.524 RESID 40 (A): H 7.132 7.132 7.935 -0.803 RESID 41 (R): HA 4.055 4.055 4.299 -0.244 RESID 41 (R): H 8.059 8.059 8.479 -0.420 RESID 42 (F): HA 5.047 5.047 4.476 0.571 RESID 42 (F): H 8.118 8.118 7.226 0.892 RESID 43 (T): HA 4.824 4.824 4.883 -0.059 RESID 43 (T): H 8.752 8.752 8.580 0.172 RESID 44 (R): HA 4.817 4.817 5.095 -0.278 RESID 44 (R): H 8.792 8.792 8.972 -0.180 RESID 45 (Y): HA 5.071 5.071 5.360 -0.289 RESID 45 (Y): H 8.866 8.866 8.608 0.258 RESID 46 (Y): HA 4.924 4.924 5.039 -0.115 RESID 46 (Y): H 9.194 9.194 9.336 -0.142 RESID 47 (C): HA 4.758 4.758 4.708 0.050 RESID 47 (C): H 9.450 9.450 9.378 0.072 RESID 48 (M): HA 4.571 4.571 4.626 -0.055 RESID 48 (M): H 9.039 9.039 8.530 0.509 RESID 49 (G): H 6.977 6.977 8.645 -1.668 RESID 50 (N): HA 4.536 4.536 4.828 -0.292 RESID 50 (N): H 8.052 8.052 8.030 0.022 RESID 51 (C): HA 4.691 4.691 4.685 0.006 RESID 51 (C): H 7.461 7.461 7.559 -0.098 RESID 52 (C): HA 5.466 5.466 4.851 0.615 RESID 52 (C): H 8.834 8.834 8.922 -0.088 RESID 53 (K): HA 4.616 4.616 4.397 0.219 RESID 53 (K): H 9.150 9.150 8.241 0.909 RESID 54 (V): HA 4.290 4.290 4.405 -0.115 RESID 54 (V): H 8.124 8.124 8.388 -0.264 RESID 55 (Y): HA 4.178 4.178 4.626 -0.448 RESID 55 (Y): H 8.967 8.967 8.963 0.004 RESID 56 (E): HA 5.745 5.745 5.437 0.308 RESID 56 (E): H 8.462 8.462 8.826 -0.364 RESID 57 (G): H 9.262 9.262 8.589 0.673 RESID 58 (C): HA 4.607 4.607 3.714 0.893 RESID 58 (C): H 8.957 8.957 8.009 0.948 RESID 59 (Y): HA 4.814 4.814 4.527 0.287 RESID 59 (Y): H 7.888 7.888 8.311 -0.423 RESID 60 (T): HA 4.304 4.304 4.557 -0.253 RESID 60 (T): H 8.623 8.623 8.446 0.177 RESID 61 (G): H 7.479 7.479 8.485 -1.006 RESID 62 (G): H 8.005 8.005 7.488 0.517 RESID 63 (Y): HA 4.681 4.681 4.482 0.199 RESID 63 (Y): H 8.884 8.884 7.499 1.385 RESID 64 (S): HA 4.504 4.504 4.335 0.170 RESID 64 (S): H 9.090 9.090 8.672 0.418 RESID 65 (R): HA 4.585 4.585 4.488 0.097 RESID 65 (R): H 7.182 7.182 7.801 -0.619 RESID 66 (M): HA 3.176 3.176 3.802 -0.626 RESID 66 (M): H 8.312 8.312 8.182 0.130 RESID 67 (G): H 8.757 8.757 8.310 0.447 RESID 68 (E): HA 3.802 3.802 4.115 -0.313 RESID 68 (E): H 6.370 6.370 8.286 -1.916 RESID 69 (C): HA 2.716 2.716 2.996 -0.280 RESID 69 (C): H 6.810 6.810 7.948 -1.138 RESID 70 (A): HA 3.740 3.740 4.055 -0.315 RESID 70 (A): H 8.534 8.534 7.735 0.799 RESID 71 (R): HA 4.065 4.065 4.028 0.037 RESID 71 (R): H 6.930 6.930 7.315 -0.385 RESID 72 (N): HA 4.767 4.767 4.714 0.053 RESID 72 (N): H 7.267 7.267 7.670 -0.403 RESID 73 (C): HA 5.129 5.129 4.483 0.646 RESID 73 (C): H 6.995 6.995 7.723 -0.728 RESID 74 (P): HA 4.736 4.736 4.383 0.353 N HA C CA CB H RESID 21 (K): ----- 0.102 ----- ----- ----- 0.033 RESID 22 (E): ----- -0.220 ----- ----- ----- 0.156 RESID 23 (E): ----- 0.147 ----- ----- ----- 0.464 RESID 24 (C): ----- 0.328 ----- ----- ----- -0.332 RESID 25 (T): ----- -0.060 ----- ----- ----- 0.278 RESID 26 (V): ----- -0.145 ----- ----- ----- 0.030 RESID 27 (P): ----- -0.249 ----- ----- ----- ----- RESID 28 (I): ----- 0.005 ----- ----- ----- 0.116 RESID 29 (G): ----- ----- ----- ----- ----- -0.104 RESID 30 (W): ----- -0.340 ----- ----- ----- -0.041 RESID 31 (S): ----- -0.064 ----- ----- ----- 0.285 RESID 32 (E): ----- -0.769 ----- ----- ----- 0.281 RESID 33 (P): ----- -0.426 ----- ----- ----- ----- RESID 34 (V): ----- -0.390 ----- ----- ----- -0.232 RESID 35 (K): ----- 0.578 ----- ----- ----- -0.088 RESID 36 (G): ----- ----- ----- ----- ----- -0.085 RESID 37 (L): ----- 0.544 ----- ----- ----- 0.692 RESID 38 (C): ----- 0.350 ----- ----- ----- 0.053 RESID 39 (K): ----- 0.303 ----- ----- ----- -0.249 RESID 40 (A): ----- -0.524 ----- ----- ----- -0.803 RESID 41 (R): ----- -0.244 ----- ----- ----- -0.420 RESID 42 (F): ----- 0.571 ----- ----- ----- 0.892 RESID 43 (T): ----- -0.059 ----- ----- ----- 0.172 RESID 44 (R): ----- -0.278 ----- ----- ----- -0.180 RESID 45 (Y): ----- -0.289 ----- ----- ----- 0.258 RESID 46 (Y): ----- -0.115 ----- ----- ----- -0.142 RESID 47 (C): ----- 0.050 ----- ----- ----- 0.072 RESID 48 (M): ----- -0.055 ----- ----- ----- 0.509 RESID 49 (G): ----- ----- ----- ----- ----- -1.668 RESID 50 (N): ----- -0.292 ----- ----- ----- 0.022 RESID 51 (C): ----- 0.006 ----- ----- ----- -0.098 RESID 52 (C): ----- 0.615 ----- ----- ----- -0.088 RESID 53 (K): ----- 0.219 ----- ----- ----- 0.909 RESID 54 (V): ----- -0.115 ----- ----- ----- -0.264 RESID 55 (Y): ----- -0.448 ----- ----- ----- 0.004 RESID 56 (E): ----- 0.308 ----- ----- ----- -0.364 RESID 57 (G): ----- ----- ----- ----- ----- 0.673 RESID 58 (C): ----- 0.893 ----- ----- ----- 0.948 RESID 59 (Y): ----- 0.287 ----- ----- ----- -0.423 RESID 60 (T): ----- -0.253 ----- ----- ----- 0.177 RESID 61 (G): ----- ----- ----- ----- ----- -1.006 RESID 62 (G): ----- ----- ----- ----- ----- 0.517 RESID 63 (Y): ----- 0.199 ----- ----- ----- 1.385 RESID 64 (S): ----- 0.170 ----- ----- ----- 0.418 RESID 65 (R): ----- 0.097 ----- ----- ----- -0.619 RESID 66 (M): ----- -0.626 ----- ----- ----- 0.130 RESID 67 (G): ----- ----- ----- ----- ----- 0.447 RESID 68 (E): ----- -0.313 ----- ----- ----- -1.916 RESID 69 (C): ----- -0.280 ----- ----- ----- -1.138 RESID 70 (A): ----- -0.315 ----- ----- ----- 0.799 RESID 71 (R): ----- 0.037 ----- ----- ----- -0.385 RESID 72 (N): ----- 0.053 ----- ----- ----- -0.403 RESID 73 (C): ----- 0.646 ----- ----- ----- -0.728 RESID 74 (P): ----- 0.353 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 61 Average Difference: 0.019 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 52 Average Difference: 0.011 +/- 0.615 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.551 0.131 RESID 20 (D): H 8.665 8.665 8.241 0.424 RESID 21 (K): HA 4.223 4.223 4.089 0.134 RESID 21 (K): H 8.401 8.401 8.481 -0.080 RESID 22 (E): HA 4.274 4.274 4.232 0.042 RESID 22 (E): H 8.227 8.227 8.109 0.118 RESID 23 (E): HA 4.310 4.310 4.435 -0.125 RESID 23 (E): H 8.242 8.242 8.469 -0.227 RESID 24 (C): HA 4.817 4.817 4.608 0.209 RESID 24 (C): H 8.465 8.465 8.498 -0.033 RESID 25 (T): HA 4.298 4.298 4.491 -0.193 RESID 25 (T): H 8.443 8.443 7.905 0.538 RESID 26 (V): HA 4.044 4.044 4.357 -0.313 RESID 26 (V): H 8.287 8.287 7.910 0.377 RESID 27 (P): HA 4.332 4.332 4.616 -0.284 RESID 28 (I): HA 3.891 3.891 3.950 -0.059 RESID 28 (I): H 8.285 8.285 8.427 -0.142 RESID 29 (G): H 8.783 8.783 7.904 0.879 RESID 30 (W): HA 4.303 4.303 4.571 -0.268 RESID 30 (W): H 7.757 7.757 7.656 0.101 RESID 31 (S): HA 4.251 4.251 4.272 -0.021 RESID 31 (S): H 7.823 7.823 7.474 0.349 RESID 32 (E): HA 4.147 4.147 4.900 -0.753 RESID 32 (E): H 8.198 8.198 7.888 0.309 RESID 33 (P): HA 3.941 3.941 4.346 -0.405 RESID 34 (V): HA 3.824 3.824 4.253 -0.429 RESID 34 (V): H 8.116 8.116 8.388 -0.272 RESID 35 (K): HA 3.724 3.724 3.427 0.297 RESID 35 (K): H 8.385 8.385 8.458 -0.073 RESID 36 (G): H 8.071 8.071 8.385 -0.314 RESID 37 (L): HA 4.374 4.374 3.926 0.448 RESID 37 (L): H 8.398 8.398 7.738 0.660 RESID 38 (C): HA 4.834 4.834 4.426 0.408 RESID 38 (C): H 7.946 7.946 8.204 -0.258 RESID 39 (K): HA 4.284 4.284 4.034 0.250 RESID 39 (K): H 8.432 8.432 8.515 -0.083 RESID 40 (A): HA 3.905 3.905 4.197 -0.292 RESID 40 (A): H 7.132 7.132 7.779 -0.647 RESID 41 (R): HA 4.055 4.055 4.455 -0.400 RESID 41 (R): H 8.059 8.059 8.233 -0.174 RESID 42 (F): HA 5.047 5.047 4.695 0.352 RESID 42 (F): H 8.118 8.118 7.723 0.395 RESID 43 (T): HA 4.824 4.824 5.082 -0.258 RESID 43 (T): H 8.752 8.752 8.433 0.319 RESID 44 (R): HA 4.817 4.817 4.971 -0.154 RESID 44 (R): H 8.792 8.792 9.193 -0.401 RESID 45 (Y): HA 5.071 5.071 5.248 -0.177 RESID 45 (Y): H 8.866 8.866 8.790 0.076 RESID 46 (Y): HA 4.924 4.924 5.117 -0.193 RESID 46 (Y): H 9.194 9.194 9.396 -0.202 RESID 47 (C): HA 4.758 4.758 4.765 -0.007 RESID 47 (C): H 9.450 9.450 9.550 -0.100 RESID 48 (M): HA 4.571 4.571 4.839 -0.268 RESID 48 (M): H 9.039 9.039 8.986 0.053 RESID 49 (G): H 6.977 6.977 8.312 -1.335 RESID 50 (N): HA 4.536 4.536 4.395 0.141 RESID 50 (N): H 8.052 8.052 8.661 -0.609 RESID 51 (C): HA 4.691 4.691 4.650 0.041 RESID 51 (C): H 7.461 7.461 7.754 -0.293 RESID 52 (C): HA 5.466 5.466 5.319 0.147 RESID 52 (C): H 8.834 8.834 8.933 -0.099 RESID 53 (K): HA 4.616 4.616 4.633 -0.017 RESID 53 (K): H 9.150 9.150 8.621 0.529 RESID 54 (V): HA 4.290 4.290 4.072 0.218 RESID 54 (V): H 8.124 8.124 8.466 -0.342 RESID 55 (Y): HA 4.178 4.178 4.611 -0.433 RESID 55 (Y): H 8.967 8.967 8.979 -0.012 RESID 56 (E): HA 5.745 5.745 5.546 0.199 RESID 56 (E): H 8.462 8.462 8.469 -0.007 RESID 57 (G): H 9.262 9.262 8.471 0.791 RESID 58 (C): HA 4.607 4.607 4.194 0.413 RESID 58 (C): H 8.957 8.957 7.856 1.101 RESID 59 (Y): HA 4.814 4.814 5.011 -0.197 RESID 59 (Y): H 7.888 7.888 8.663 -0.775 RESID 60 (T): HA 4.304 4.304 4.492 -0.188 RESID 60 (T): H 8.623 8.623 8.542 0.081 RESID 61 (G): H 7.479 7.479 7.870 -0.391 RESID 62 (G): H 8.005 8.005 7.945 0.060 RESID 63 (Y): HA 4.681 4.681 4.658 0.023 RESID 63 (Y): H 8.884 8.884 7.711 1.173 RESID 64 (S): HA 4.504 4.504 4.283 0.221 RESID 64 (S): H 9.090 9.090 8.748 0.342 RESID 65 (R): HA 4.585 4.585 4.238 0.347 RESID 65 (R): H 7.182 7.182 7.576 -0.394 RESID 66 (M): HA 3.176 3.176 4.023 -0.847 RESID 66 (M): H 8.312 8.312 7.819 0.493 RESID 67 (G): H 8.757 8.757 8.435 0.322 RESID 68 (E): HA 3.802 3.802 4.338 -0.536 RESID 68 (E): H 6.370 6.370 7.521 -1.151 RESID 69 (C): HA 2.716 2.716 2.905 -0.189 RESID 69 (C): H 6.810 6.810 7.515 -0.705 RESID 70 (A): HA 3.740 3.740 4.136 -0.396 RESID 70 (A): H 8.534 8.534 7.882 0.652 RESID 71 (R): HA 4.065 4.065 4.152 -0.087 RESID 71 (R): H 6.930 6.930 7.366 -0.436 RESID 72 (N): HA 4.767 4.767 4.856 -0.089 RESID 72 (N): H 7.267 7.267 7.745 -0.478 RESID 73 (C): HA 5.129 5.129 4.512 0.617 RESID 73 (C): H 6.995 6.995 8.247 -1.252 RESID 74 (P): HA 4.736 4.736 4.317 0.419 N HA C CA CB H RESID 21 (K): ----- 0.134 ----- ----- ----- -0.080 RESID 22 (E): ----- 0.042 ----- ----- ----- 0.118 RESID 23 (E): ----- -0.125 ----- ----- ----- -0.227 RESID 24 (C): ----- 0.209 ----- ----- ----- -0.033 RESID 25 (T): ----- -0.193 ----- ----- ----- 0.538 RESID 26 (V): ----- -0.313 ----- ----- ----- 0.377 RESID 27 (P): ----- -0.284 ----- ----- ----- ----- RESID 28 (I): ----- -0.059 ----- ----- ----- -0.142 RESID 29 (G): ----- ----- ----- ----- ----- 0.879 RESID 30 (W): ----- -0.268 ----- ----- ----- 0.101 RESID 31 (S): ----- -0.021 ----- ----- ----- 0.349 RESID 32 (E): ----- -0.753 ----- ----- ----- 0.309 RESID 33 (P): ----- -0.405 ----- ----- ----- ----- RESID 34 (V): ----- -0.429 ----- ----- ----- -0.272 RESID 35 (K): ----- 0.297 ----- ----- ----- -0.073 RESID 36 (G): ----- ----- ----- ----- ----- -0.314 RESID 37 (L): ----- 0.448 ----- ----- ----- 0.660 RESID 38 (C): ----- 0.408 ----- ----- ----- -0.258 RESID 39 (K): ----- 0.250 ----- ----- ----- -0.083 RESID 40 (A): ----- -0.292 ----- ----- ----- -0.647 RESID 41 (R): ----- -0.400 ----- ----- ----- -0.174 RESID 42 (F): ----- 0.352 ----- ----- ----- 0.395 RESID 43 (T): ----- -0.258 ----- ----- ----- 0.319 RESID 44 (R): ----- -0.154 ----- ----- ----- -0.401 RESID 45 (Y): ----- -0.177 ----- ----- ----- 0.076 RESID 46 (Y): ----- -0.193 ----- ----- ----- -0.202 RESID 47 (C): ----- -0.007 ----- ----- ----- -0.100 RESID 48 (M): ----- -0.268 ----- ----- ----- 0.053 RESID 49 (G): ----- ----- ----- ----- ----- -1.335 RESID 50 (N): ----- 0.141 ----- ----- ----- -0.609 RESID 51 (C): ----- 0.041 ----- ----- ----- -0.293 RESID 52 (C): ----- 0.147 ----- ----- ----- -0.099 RESID 53 (K): ----- -0.017 ----- ----- ----- 0.529 RESID 54 (V): ----- 0.218 ----- ----- ----- -0.342 RESID 55 (Y): ----- -0.433 ----- ----- ----- -0.012 RESID 56 (E): ----- 0.199 ----- ----- ----- -0.007 RESID 57 (G): ----- ----- ----- ----- ----- 0.791 RESID 58 (C): ----- 0.413 ----- ----- ----- 1.101 RESID 59 (Y): ----- -0.197 ----- ----- ----- -0.775 RESID 60 (T): ----- -0.188 ----- ----- ----- 0.081 RESID 61 (G): ----- ----- ----- ----- ----- -0.391 RESID 62 (G): ----- ----- ----- ----- ----- 0.060 RESID 63 (Y): ----- 0.023 ----- ----- ----- 1.173 RESID 64 (S): ----- 0.221 ----- ----- ----- 0.342 RESID 65 (R): ----- 0.347 ----- ----- ----- -0.394 RESID 66 (M): ----- -0.847 ----- ----- ----- 0.493 RESID 67 (G): ----- ----- ----- ----- ----- 0.322 RESID 68 (E): ----- -0.536 ----- ----- ----- -1.151 RESID 69 (C): ----- -0.189 ----- ----- ----- -0.705 RESID 70 (A): ----- -0.396 ----- ----- ----- 0.652 RESID 71 (R): ----- -0.087 ----- ----- ----- -0.436 RESID 72 (N): ----- -0.089 ----- ----- ----- -0.478 RESID 73 (C): ----- 0.617 ----- ----- ----- -1.252 RESID 74 (P): ----- 0.419 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 61 Average Difference: 0.056 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 52 Average Difference: 0.022 +/- 0.538 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.870 -0.188 RESID 20 (D): H 8.665 8.665 8.234 0.431 RESID 21 (K): HA 4.223 4.223 4.533 -0.310 RESID 21 (K): H 8.401 8.401 8.530 -0.129 RESID 22 (E): HA 4.274 4.274 4.257 0.017 RESID 22 (E): H 8.227 8.227 8.751 -0.524 RESID 23 (E): HA 4.310 4.310 4.255 0.055 RESID 23 (E): H 8.242 8.242 7.864 0.378 RESID 24 (C): HA 4.817 4.817 4.724 0.093 RESID 24 (C): H 8.465 8.465 8.753 -0.288 RESID 25 (T): HA 4.298 4.298 4.121 0.177 RESID 25 (T): H 8.443 8.443 7.897 0.546 RESID 26 (V): HA 4.044 4.044 3.609 0.435 RESID 26 (V): H 8.287 8.287 8.145 0.142 RESID 27 (P): HA 4.332 4.332 4.608 -0.276 RESID 28 (I): HA 3.891 3.891 3.784 0.107 RESID 28 (I): H 8.285 8.285 8.163 0.122 RESID 29 (G): H 8.783 8.783 8.935 -0.152 RESID 30 (W): HA 4.303 4.303 4.706 -0.403 RESID 30 (W): H 7.757 7.757 7.972 -0.215 RESID 31 (S): HA 4.251 4.251 4.330 -0.079 RESID 31 (S): H 7.823 7.823 7.789 0.034 RESID 32 (E): HA 4.147 4.147 4.576 -0.429 RESID 32 (E): H 8.198 8.198 7.756 0.442 RESID 33 (P): HA 3.941 3.941 4.363 -0.422 RESID 34 (V): HA 3.824 3.824 4.226 -0.402 RESID 34 (V): H 8.116 8.116 8.267 -0.151 RESID 35 (K): HA 3.724 3.724 3.260 0.465 RESID 35 (K): H 8.385 8.385 8.410 -0.025 RESID 36 (G): H 8.071 8.071 8.385 -0.314 RESID 37 (L): HA 4.374 4.374 3.911 0.463 RESID 37 (L): H 8.398 8.398 7.996 0.402 RESID 38 (C): HA 4.834 4.834 4.431 0.403 RESID 38 (C): H 7.946 7.946 7.931 0.015 RESID 39 (K): HA 4.284 4.284 4.183 0.101 RESID 39 (K): H 8.432 8.432 8.527 -0.095 RESID 40 (A): HA 3.905 3.905 4.545 -0.640 RESID 40 (A): H 7.132 7.132 7.345 -0.213 RESID 41 (R): HA 4.055 4.055 4.522 -0.467 RESID 41 (R): H 8.059 8.059 8.225 -0.166 RESID 42 (F): HA 5.047 5.047 4.528 0.519 RESID 42 (F): H 8.118 8.118 7.833 0.285 RESID 43 (T): HA 4.824 4.824 4.909 -0.085 RESID 43 (T): H 8.752 8.752 8.323 0.429 RESID 44 (R): HA 4.817 4.817 5.243 -0.426 RESID 44 (R): H 8.792 8.792 8.985 -0.193 RESID 45 (Y): HA 5.071 5.071 5.340 -0.269 RESID 45 (Y): H 8.866 8.866 8.905 -0.039 RESID 46 (Y): HA 4.924 4.924 5.146 -0.222 RESID 46 (Y): H 9.194 9.194 9.510 -0.316 RESID 47 (C): HA 4.758 4.758 4.920 -0.162 RESID 47 (C): H 9.450 9.450 9.441 0.009 RESID 48 (M): HA 4.571 4.571 4.686 -0.115 RESID 48 (M): H 9.039 9.039 8.698 0.341 RESID 49 (G): H 6.977 6.977 7.864 -0.887 RESID 50 (N): HA 4.536 4.536 4.818 -0.282 RESID 50 (N): H 8.052 8.052 8.187 -0.135 RESID 51 (C): HA 4.691 4.691 4.587 0.104 RESID 51 (C): H 7.461 7.461 8.056 -0.595 RESID 52 (C): HA 5.466 5.466 4.748 0.718 RESID 52 (C): H 8.834 8.834 8.747 0.087 RESID 53 (K): HA 4.616 4.616 4.690 -0.074 RESID 53 (K): H 9.150 9.150 9.013 0.137 RESID 54 (V): HA 4.290 4.290 4.157 0.133 RESID 54 (V): H 8.124 8.124 8.490 -0.366 RESID 55 (Y): HA 4.178 4.178 4.524 -0.346 RESID 55 (Y): H 8.967 8.967 8.905 0.062 RESID 56 (E): HA 5.745 5.745 5.445 0.300 RESID 56 (E): H 8.462 8.462 8.745 -0.283 RESID 57 (G): H 9.262 9.262 8.474 0.788 RESID 58 (C): HA 4.607 4.607 4.012 0.595 RESID 58 (C): H 8.957 8.957 8.575 0.382 RESID 59 (Y): HA 4.814 4.814 4.336 0.478 RESID 59 (Y): H 7.888 7.888 8.693 -0.805 RESID 60 (T): HA 4.304 4.304 4.000 0.304 RESID 60 (T): H 8.623 8.623 8.537 0.086 RESID 61 (G): H 7.479 7.479 7.844 -0.365 RESID 62 (G): H 8.005 8.005 8.206 -0.201 RESID 63 (Y): HA 4.681 4.681 4.845 -0.164 RESID 63 (Y): H 8.884 8.884 8.200 0.684 RESID 64 (S): HA 4.504 4.504 4.501 0.003 RESID 64 (S): H 9.090 9.090 8.786 0.304 RESID 65 (R): HA 4.585 4.585 4.406 0.179 RESID 65 (R): H 7.182 7.182 7.667 -0.485 RESID 66 (M): HA 3.176 3.176 3.863 -0.687 RESID 66 (M): H 8.312 8.312 8.114 0.198 RESID 67 (G): H 8.757 8.757 8.260 0.497 RESID 68 (E): HA 3.802 3.802 4.107 -0.305 RESID 68 (E): H 6.370 6.370 7.659 -1.289 RESID 69 (C): HA 2.716 2.716 2.996 -0.280 RESID 69 (C): H 6.810 6.810 7.344 -0.534 RESID 70 (A): HA 3.740 3.740 4.075 -0.335 RESID 70 (A): H 8.534 8.534 7.623 0.911 RESID 71 (R): HA 4.065 4.065 4.123 -0.058 RESID 71 (R): H 6.930 6.930 7.447 -0.517 RESID 72 (N): HA 4.767 4.767 4.801 -0.034 RESID 72 (N): H 7.267 7.267 7.472 -0.205 RESID 73 (C): HA 5.129 5.129 4.591 0.538 RESID 73 (C): H 6.995 6.995 8.268 -1.273 RESID 74 (P): HA 4.736 4.736 4.402 0.334 N HA C CA CB H RESID 21 (K): ----- -0.310 ----- ----- ----- -0.129 RESID 22 (E): ----- 0.017 ----- ----- ----- -0.524 RESID 23 (E): ----- 0.055 ----- ----- ----- 0.378 RESID 24 (C): ----- 0.093 ----- ----- ----- -0.288 RESID 25 (T): ----- 0.177 ----- ----- ----- 0.546 RESID 26 (V): ----- 0.435 ----- ----- ----- 0.142 RESID 27 (P): ----- -0.276 ----- ----- ----- ----- RESID 28 (I): ----- 0.107 ----- ----- ----- 0.122 RESID 29 (G): ----- ----- ----- ----- ----- -0.152 RESID 30 (W): ----- -0.403 ----- ----- ----- -0.215 RESID 31 (S): ----- -0.079 ----- ----- ----- 0.034 RESID 32 (E): ----- -0.429 ----- ----- ----- 0.442 RESID 33 (P): ----- -0.422 ----- ----- ----- ----- RESID 34 (V): ----- -0.402 ----- ----- ----- -0.151 RESID 35 (K): ----- 0.465 ----- ----- ----- -0.025 RESID 36 (G): ----- ----- ----- ----- ----- -0.314 RESID 37 (L): ----- 0.463 ----- ----- ----- 0.402 RESID 38 (C): ----- 0.403 ----- ----- ----- 0.015 RESID 39 (K): ----- 0.101 ----- ----- ----- -0.095 RESID 40 (A): ----- -0.640 ----- ----- ----- -0.213 RESID 41 (R): ----- -0.467 ----- ----- ----- -0.166 RESID 42 (F): ----- 0.519 ----- ----- ----- 0.285 RESID 43 (T): ----- -0.085 ----- ----- ----- 0.429 RESID 44 (R): ----- -0.426 ----- ----- ----- -0.193 RESID 45 (Y): ----- -0.269 ----- ----- ----- -0.039 RESID 46 (Y): ----- -0.222 ----- ----- ----- -0.316 RESID 47 (C): ----- -0.162 ----- ----- ----- 0.009 RESID 48 (M): ----- -0.115 ----- ----- ----- 0.341 RESID 49 (G): ----- ----- ----- ----- ----- -0.887 RESID 50 (N): ----- -0.282 ----- ----- ----- -0.135 RESID 51 (C): ----- 0.104 ----- ----- ----- -0.595 RESID 52 (C): ----- 0.718 ----- ----- ----- 0.087 RESID 53 (K): ----- -0.074 ----- ----- ----- 0.137 RESID 54 (V): ----- 0.133 ----- ----- ----- -0.366 RESID 55 (Y): ----- -0.346 ----- ----- ----- 0.062 RESID 56 (E): ----- 0.300 ----- ----- ----- -0.283 RESID 57 (G): ----- ----- ----- ----- ----- 0.788 RESID 58 (C): ----- 0.595 ----- ----- ----- 0.382 RESID 59 (Y): ----- 0.478 ----- ----- ----- -0.805 RESID 60 (T): ----- 0.304 ----- ----- ----- 0.086 RESID 61 (G): ----- ----- ----- ----- ----- -0.365 RESID 62 (G): ----- ----- ----- ----- ----- -0.201 RESID 63 (Y): ----- -0.164 ----- ----- ----- 0.684 RESID 64 (S): ----- 0.003 ----- ----- ----- 0.304 RESID 65 (R): ----- 0.179 ----- ----- ----- -0.485 RESID 66 (M): ----- -0.687 ----- ----- ----- 0.198 RESID 67 (G): ----- ----- ----- ----- ----- 0.497 RESID 68 (E): ----- -0.305 ----- ----- ----- -1.289 RESID 69 (C): ----- -0.280 ----- ----- ----- -0.534 RESID 70 (A): ----- -0.335 ----- ----- ----- 0.911 RESID 71 (R): ----- -0.058 ----- ----- ----- -0.517 RESID 72 (N): ----- -0.034 ----- ----- ----- -0.205 RESID 73 (C): ----- 0.538 ----- ----- ----- -1.273 RESID 74 (P): ----- 0.334 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 61 Average Difference: 0.012 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 52 Average Difference: 0.059 +/- 0.460 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.638 0.044 RESID 20 (D): H 8.665 8.665 8.414 0.251 RESID 21 (K): HA 4.223 4.223 4.325 -0.102 RESID 21 (K): H 8.401 8.401 8.007 0.394 RESID 22 (E): HA 4.274 4.274 4.377 -0.103 RESID 22 (E): H 8.227 8.227 8.743 -0.516 RESID 23 (E): HA 4.310 4.310 4.243 0.067 RESID 23 (E): H 8.242 8.242 8.008 0.234 RESID 24 (C): HA 4.817 4.817 4.427 0.390 RESID 24 (C): H 8.465 8.465 8.553 -0.088 RESID 25 (T): HA 4.298 4.298 4.274 0.024 RESID 25 (T): H 8.443 8.443 8.013 0.430 RESID 26 (V): HA 4.044 4.044 4.481 -0.437 RESID 26 (V): H 8.287 8.287 8.069 0.218 RESID 27 (P): HA 4.332 4.332 4.664 -0.332 RESID 28 (I): HA 3.891 3.891 3.939 -0.048 RESID 28 (I): H 8.285 8.285 8.423 -0.138 RESID 29 (G): H 8.783 8.783 7.918 0.865 RESID 30 (W): HA 4.303 4.303 4.601 -0.298 RESID 30 (W): H 7.757 7.757 7.655 0.102 RESID 31 (S): HA 4.251 4.251 4.361 -0.110 RESID 31 (S): H 7.823 7.823 8.002 -0.179 RESID 32 (E): HA 4.147 4.147 4.488 -0.341 RESID 32 (E): H 8.198 8.198 7.805 0.393 RESID 33 (P): HA 3.941 3.941 4.424 -0.483 RESID 34 (V): HA 3.824 3.824 4.410 -0.586 RESID 34 (V): H 8.116 8.116 8.482 -0.366 RESID 35 (K): HA 3.724 3.724 4.092 -0.368 RESID 35 (K): H 8.385 8.385 8.540 -0.155 RESID 36 (G): H 8.071 8.071 8.816 -0.745 RESID 37 (L): HA 4.374 4.374 3.961 0.413 RESID 37 (L): H 8.398 8.398 7.967 0.431 RESID 38 (C): HA 4.834 4.834 4.436 0.398 RESID 38 (C): H 7.946 7.946 7.297 0.649 RESID 39 (K): HA 4.284 4.284 4.136 0.148 RESID 39 (K): H 8.432 8.432 8.505 -0.073 RESID 40 (A): HA 3.905 3.905 4.371 -0.466 RESID 40 (A): H 7.132 7.132 7.080 0.052 RESID 41 (R): HA 4.055 4.055 4.243 -0.188 RESID 41 (R): H 8.059 8.059 8.166 -0.107 RESID 42 (F): HA 5.047 5.047 4.724 0.323 RESID 42 (F): H 8.118 8.118 8.021 0.097 RESID 43 (T): HA 4.824 4.824 5.151 -0.327 RESID 43 (T): H 8.752 8.752 8.352 0.400 RESID 44 (R): HA 4.817 4.817 5.202 -0.385 RESID 44 (R): H 8.792 8.792 8.913 -0.121 RESID 45 (Y): HA 5.071 5.071 5.340 -0.269 RESID 45 (Y): H 8.866 8.866 8.674 0.192 RESID 46 (Y): HA 4.924 4.924 4.947 -0.023 RESID 46 (Y): H 9.194 9.194 9.264 -0.070 RESID 47 (C): HA 4.758 4.758 5.216 -0.458 RESID 47 (C): H 9.450 9.450 9.055 0.395 RESID 48 (M): HA 4.571 4.571 4.750 -0.179 RESID 48 (M): H 9.039 9.039 8.327 0.712 RESID 49 (G): H 6.977 6.977 8.885 -1.908 RESID 50 (N): HA 4.536 4.536 4.922 -0.386 RESID 50 (N): H 8.052 8.052 8.483 -0.431 RESID 51 (C): HA 4.691 4.691 4.677 0.014 RESID 51 (C): H 7.461 7.461 7.827 -0.366 RESID 52 (C): HA 5.466 5.466 5.104 0.362 RESID 52 (C): H 8.834 8.834 8.872 -0.038 RESID 53 (K): HA 4.616 4.616 4.735 -0.119 RESID 53 (K): H 9.150 9.150 9.299 -0.149 RESID 54 (V): HA 4.290 4.290 4.849 -0.559 RESID 54 (V): H 8.124 8.124 8.230 -0.106 RESID 55 (Y): HA 4.178 4.178 4.735 -0.557 RESID 55 (Y): H 8.967 8.967 9.302 -0.335 RESID 56 (E): HA 5.745 5.745 5.468 0.277 RESID 56 (E): H 8.462 8.462 8.766 -0.304 RESID 57 (G): H 9.262 9.262 8.881 0.381 RESID 58 (C): HA 4.607 4.607 4.473 0.134 RESID 58 (C): H 8.957 8.957 8.465 0.492 RESID 59 (Y): HA 4.814 4.814 5.033 -0.219 RESID 59 (Y): H 7.888 7.888 8.252 -0.364 RESID 60 (T): HA 4.304 4.304 4.456 -0.152 RESID 60 (T): H 8.623 8.623 8.539 0.084 RESID 61 (G): H 7.479 7.479 8.441 -0.962 RESID 62 (G): H 8.005 8.005 7.530 0.475 RESID 63 (Y): HA 4.681 4.681 4.348 0.333 RESID 63 (Y): H 8.884 8.884 8.172 0.712 RESID 64 (S): HA 4.504 4.504 4.404 0.100 RESID 64 (S): H 9.090 9.090 8.693 0.397 RESID 65 (R): HA 4.585 4.585 3.562 1.023 RESID 65 (R): H 7.182 7.182 7.513 -0.331 RESID 66 (M): HA 3.176 3.176 4.152 -0.976 RESID 66 (M): H 8.312 8.312 7.832 0.480 RESID 67 (G): H 8.757 8.757 8.333 0.424 RESID 68 (E): HA 3.802 3.802 4.296 -0.494 RESID 68 (E): H 6.370 6.370 7.514 -1.144 RESID 69 (C): HA 2.716 2.716 3.088 -0.372 RESID 69 (C): H 6.810 6.810 7.302 -0.492 RESID 70 (A): HA 3.740 3.740 4.005 -0.265 RESID 70 (A): H 8.534 8.534 7.641 0.893 RESID 71 (R): HA 4.065 4.065 4.144 -0.079 RESID 71 (R): H 6.930 6.930 7.410 -0.480 RESID 72 (N): HA 4.767 4.767 4.775 -0.008 RESID 72 (N): H 7.267 7.267 7.662 -0.395 RESID 73 (C): HA 5.129 5.129 4.540 0.589 RESID 73 (C): H 6.995 6.995 8.070 -1.075 RESID 74 (P): HA 4.736 4.736 4.327 0.409 N HA C CA CB H RESID 21 (K): ----- -0.102 ----- ----- ----- 0.394 RESID 22 (E): ----- -0.103 ----- ----- ----- -0.516 RESID 23 (E): ----- 0.067 ----- ----- ----- 0.234 RESID 24 (C): ----- 0.390 ----- ----- ----- -0.088 RESID 25 (T): ----- 0.024 ----- ----- ----- 0.430 RESID 26 (V): ----- -0.437 ----- ----- ----- 0.218 RESID 27 (P): ----- -0.332 ----- ----- ----- ----- RESID 28 (I): ----- -0.048 ----- ----- ----- -0.138 RESID 29 (G): ----- ----- ----- ----- ----- 0.865 RESID 30 (W): ----- -0.298 ----- ----- ----- 0.102 RESID 31 (S): ----- -0.110 ----- ----- ----- -0.179 RESID 32 (E): ----- -0.341 ----- ----- ----- 0.393 RESID 33 (P): ----- -0.483 ----- ----- ----- ----- RESID 34 (V): ----- -0.586 ----- ----- ----- -0.366 RESID 35 (K): ----- -0.368 ----- ----- ----- -0.155 RESID 36 (G): ----- ----- ----- ----- ----- -0.745 RESID 37 (L): ----- 0.413 ----- ----- ----- 0.431 RESID 38 (C): ----- 0.398 ----- ----- ----- 0.649 RESID 39 (K): ----- 0.148 ----- ----- ----- -0.073 RESID 40 (A): ----- -0.466 ----- ----- ----- 0.052 RESID 41 (R): ----- -0.188 ----- ----- ----- -0.107 RESID 42 (F): ----- 0.323 ----- ----- ----- 0.097 RESID 43 (T): ----- -0.327 ----- ----- ----- 0.400 RESID 44 (R): ----- -0.385 ----- ----- ----- -0.121 RESID 45 (Y): ----- -0.269 ----- ----- ----- 0.192 RESID 46 (Y): ----- -0.023 ----- ----- ----- -0.070 RESID 47 (C): ----- -0.458 ----- ----- ----- 0.395 RESID 48 (M): ----- -0.179 ----- ----- ----- 0.712 RESID 49 (G): ----- ----- ----- ----- ----- -1.908 RESID 50 (N): ----- -0.386 ----- ----- ----- -0.431 RESID 51 (C): ----- 0.014 ----- ----- ----- -0.366 RESID 52 (C): ----- 0.362 ----- ----- ----- -0.038 RESID 53 (K): ----- -0.119 ----- ----- ----- -0.149 RESID 54 (V): ----- -0.559 ----- ----- ----- -0.106 RESID 55 (Y): ----- -0.557 ----- ----- ----- -0.335 RESID 56 (E): ----- 0.277 ----- ----- ----- -0.304 RESID 57 (G): ----- ----- ----- ----- ----- 0.381 RESID 58 (C): ----- 0.134 ----- ----- ----- 0.492 RESID 59 (Y): ----- -0.219 ----- ----- ----- -0.364 RESID 60 (T): ----- -0.152 ----- ----- ----- 0.084 RESID 61 (G): ----- ----- ----- ----- ----- -0.962 RESID 62 (G): ----- ----- ----- ----- ----- 0.475 RESID 63 (Y): ----- 0.333 ----- ----- ----- 0.712 RESID 64 (S): ----- 0.100 ----- ----- ----- 0.397 RESID 65 (R): ----- 1.023 ----- ----- ----- -0.331 RESID 66 (M): ----- -0.976 ----- ----- ----- 0.480 RESID 67 (G): ----- ----- ----- ----- ----- 0.424 RESID 68 (E): ----- -0.494 ----- ----- ----- -1.144 RESID 69 (C): ----- -0.372 ----- ----- ----- -0.492 RESID 70 (A): ----- -0.265 ----- ----- ----- 0.893 RESID 71 (R): ----- -0.079 ----- ----- ----- -0.480 RESID 72 (N): ----- -0.008 ----- ----- ----- -0.395 RESID 73 (C): ----- 0.589 ----- ----- ----- -1.075 RESID 74 (P): ----- 0.409 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 61 Average Difference: 0.113 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 52 Average Difference: 0.025 +/- 0.540 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.815 -0.133 RESID 20 (D): H 8.665 8.665 8.280 0.385 RESID 21 (K): HA 4.223 4.223 4.316 -0.093 RESID 21 (K): H 8.401 8.401 8.200 0.201 RESID 22 (E): HA 4.274 4.274 4.286 -0.012 RESID 22 (E): H 8.227 8.227 8.335 -0.108 RESID 23 (E): HA 4.310 4.310 4.584 -0.274 RESID 23 (E): H 8.242 8.242 8.414 -0.172 RESID 24 (C): HA 4.817 4.817 4.913 -0.096 RESID 24 (C): H 8.465 8.465 8.663 -0.198 RESID 25 (T): HA 4.298 4.298 4.329 -0.031 RESID 25 (T): H 8.443 8.443 8.307 0.136 RESID 26 (V): HA 4.044 4.044 3.586 0.458 RESID 26 (V): H 8.287 8.287 8.010 0.277 RESID 27 (P): HA 4.332 4.332 4.558 -0.226 RESID 28 (I): HA 3.891 3.891 3.802 0.089 RESID 28 (I): H 8.285 8.285 8.140 0.145 RESID 29 (G): H 8.783 8.783 8.794 -0.011 RESID 30 (W): HA 4.303 4.303 4.617 -0.314 RESID 30 (W): H 7.757 7.757 7.759 -0.002 RESID 31 (S): HA 4.251 4.251 4.254 -0.003 RESID 31 (S): H 7.823 7.823 7.668 0.155 RESID 32 (E): HA 4.147 4.147 4.372 -0.226 RESID 32 (E): H 8.198 8.198 7.758 0.440 RESID 33 (P): HA 3.941 3.941 4.323 -0.382 RESID 34 (V): HA 3.824 3.824 4.074 -0.250 RESID 34 (V): H 8.116 8.116 8.215 -0.099 RESID 35 (K): HA 3.724 3.724 3.271 0.453 RESID 35 (K): H 8.385 8.385 8.359 0.026 RESID 36 (G): H 8.071 8.071 8.161 -0.090 RESID 37 (L): HA 4.374 4.374 3.829 0.545 RESID 37 (L): H 8.398 8.398 7.718 0.680 RESID 38 (C): HA 4.834 4.834 4.419 0.415 RESID 38 (C): H 7.946 7.946 7.924 0.022 RESID 39 (K): HA 4.284 4.284 4.029 0.255 RESID 39 (K): H 8.432 8.432 8.609 -0.177 RESID 40 (A): HA 3.905 3.905 4.283 -0.378 RESID 40 (A): H 7.132 7.132 7.879 -0.747 RESID 41 (R): HA 4.055 4.055 4.405 -0.350 RESID 41 (R): H 8.059 8.059 8.318 -0.259 RESID 42 (F): HA 5.047 5.047 4.653 0.394 RESID 42 (F): H 8.118 8.118 7.933 0.185 RESID 43 (T): HA 4.824 4.824 4.941 -0.117 RESID 43 (T): H 8.752 8.752 8.404 0.348 RESID 44 (R): HA 4.817 4.817 4.962 -0.145 RESID 44 (R): H 8.792 8.792 8.985 -0.193 RESID 45 (Y): HA 5.071 5.071 5.348 -0.277 RESID 45 (Y): H 8.866 8.866 8.672 0.194 RESID 46 (Y): HA 4.924 4.924 5.104 -0.180 RESID 46 (Y): H 9.194 9.194 9.566 -0.372 RESID 47 (C): HA 4.758 4.758 5.258 -0.500 RESID 47 (C): H 9.450 9.450 9.354 0.096 RESID 48 (M): HA 4.571 4.571 4.747 -0.176 RESID 48 (M): H 9.039 9.039 8.840 0.199 RESID 49 (G): H 6.977 6.977 7.672 -0.695 RESID 50 (N): HA 4.536 4.536 4.255 0.281 RESID 50 (N): H 8.052 8.052 8.665 -0.613 RESID 51 (C): HA 4.691 4.691 4.704 -0.013 RESID 51 (C): H 7.461 7.461 7.867 -0.406 RESID 52 (C): HA 5.466 5.466 5.588 -0.122 RESID 52 (C): H 8.834 8.834 8.672 0.162 RESID 53 (K): HA 4.616 4.616 4.818 -0.202 RESID 53 (K): H 9.150 9.150 9.154 -0.004 RESID 54 (V): HA 4.290 4.290 4.283 0.007 RESID 54 (V): H 8.124 8.124 8.511 -0.387 RESID 55 (Y): HA 4.178 4.178 4.625 -0.447 RESID 55 (Y): H 8.967 8.967 8.933 0.034 RESID 56 (E): HA 5.745 5.745 5.526 0.219 RESID 56 (E): H 8.462 8.462 8.797 -0.335 RESID 57 (G): H 9.262 9.262 8.431 0.831 RESID 58 (C): HA 4.607 4.607 3.463 1.144 RESID 58 (C): H 8.957 8.957 8.472 0.485 RESID 59 (Y): HA 4.814 4.814 4.562 0.252 RESID 59 (Y): H 7.888 7.888 8.347 -0.459 RESID 60 (T): HA 4.304 4.304 4.489 -0.185 RESID 60 (T): H 8.623 8.623 8.471 0.152 RESID 61 (G): H 7.479 7.479 7.705 -0.226 RESID 62 (G): H 8.005 8.005 7.801 0.204 RESID 63 (Y): HA 4.681 4.681 4.561 0.120 RESID 63 (Y): H 8.884 8.884 8.281 0.603 RESID 64 (S): HA 4.504 4.504 4.407 0.097 RESID 64 (S): H 9.090 9.090 8.809 0.281 RESID 65 (R): HA 4.585 4.585 4.088 0.497 RESID 65 (R): H 7.182 7.182 7.559 -0.377 RESID 66 (M): HA 3.176 3.176 4.037 -0.861 RESID 66 (M): H 8.312 8.312 7.694 0.618 RESID 67 (G): H 8.757 8.757 8.400 0.357 RESID 68 (E): HA 3.802 3.802 4.158 -0.356 RESID 68 (E): H 6.370 6.370 8.411 -2.041 RESID 69 (C): HA 2.716 2.716 2.538 0.178 RESID 69 (C): H 6.810 6.810 7.516 -0.706 RESID 70 (A): HA 3.740 3.740 3.947 -0.207 RESID 70 (A): H 8.534 8.534 8.272 0.262 RESID 71 (R): HA 4.065 4.065 4.111 -0.046 RESID 71 (R): H 6.930 6.930 8.025 -1.095 RESID 72 (N): HA 4.767 4.767 4.806 -0.039 RESID 72 (N): H 7.267 7.267 7.469 -0.202 RESID 73 (C): HA 5.129 5.129 4.508 0.621 RESID 73 (C): H 6.995 6.995 8.017 -1.022 RESID 74 (P): HA 4.736 4.736 4.373 0.363 N HA C CA CB H RESID 21 (K): ----- -0.093 ----- ----- ----- 0.201 RESID 22 (E): ----- -0.012 ----- ----- ----- -0.108 RESID 23 (E): ----- -0.274 ----- ----- ----- -0.172 RESID 24 (C): ----- -0.096 ----- ----- ----- -0.198 RESID 25 (T): ----- -0.031 ----- ----- ----- 0.136 RESID 26 (V): ----- 0.458 ----- ----- ----- 0.277 RESID 27 (P): ----- -0.226 ----- ----- ----- ----- RESID 28 (I): ----- 0.089 ----- ----- ----- 0.145 RESID 29 (G): ----- ----- ----- ----- ----- -0.011 RESID 30 (W): ----- -0.314 ----- ----- ----- -0.002 RESID 31 (S): ----- -0.003 ----- ----- ----- 0.155 RESID 32 (E): ----- -0.226 ----- ----- ----- 0.440 RESID 33 (P): ----- -0.382 ----- ----- ----- ----- RESID 34 (V): ----- -0.250 ----- ----- ----- -0.099 RESID 35 (K): ----- 0.453 ----- ----- ----- 0.026 RESID 36 (G): ----- ----- ----- ----- ----- -0.090 RESID 37 (L): ----- 0.545 ----- ----- ----- 0.680 RESID 38 (C): ----- 0.415 ----- ----- ----- 0.022 RESID 39 (K): ----- 0.255 ----- ----- ----- -0.177 RESID 40 (A): ----- -0.378 ----- ----- ----- -0.747 RESID 41 (R): ----- -0.350 ----- ----- ----- -0.259 RESID 42 (F): ----- 0.394 ----- ----- ----- 0.185 RESID 43 (T): ----- -0.117 ----- ----- ----- 0.348 RESID 44 (R): ----- -0.145 ----- ----- ----- -0.193 RESID 45 (Y): ----- -0.277 ----- ----- ----- 0.194 RESID 46 (Y): ----- -0.180 ----- ----- ----- -0.372 RESID 47 (C): ----- -0.500 ----- ----- ----- 0.096 RESID 48 (M): ----- -0.176 ----- ----- ----- 0.199 RESID 49 (G): ----- ----- ----- ----- ----- -0.695 RESID 50 (N): ----- 0.281 ----- ----- ----- -0.613 RESID 51 (C): ----- -0.013 ----- ----- ----- -0.406 RESID 52 (C): ----- -0.122 ----- ----- ----- 0.162 RESID 53 (K): ----- -0.202 ----- ----- ----- -0.004 RESID 54 (V): ----- 0.007 ----- ----- ----- -0.387 RESID 55 (Y): ----- -0.447 ----- ----- ----- 0.034 RESID 56 (E): ----- 0.219 ----- ----- ----- -0.335 RESID 57 (G): ----- ----- ----- ----- ----- 0.831 RESID 58 (C): ----- 1.144 ----- ----- ----- 0.485 RESID 59 (Y): ----- 0.252 ----- ----- ----- -0.459 RESID 60 (T): ----- -0.185 ----- ----- ----- 0.152 RESID 61 (G): ----- ----- ----- ----- ----- -0.226 RESID 62 (G): ----- ----- ----- ----- ----- 0.204 RESID 63 (Y): ----- 0.120 ----- ----- ----- 0.603 RESID 64 (S): ----- 0.097 ----- ----- ----- 0.281 RESID 65 (R): ----- 0.497 ----- ----- ----- -0.377 RESID 66 (M): ----- -0.861 ----- ----- ----- 0.618 RESID 67 (G): ----- ----- ----- ----- ----- 0.357 RESID 68 (E): ----- -0.356 ----- ----- ----- -2.041 RESID 69 (C): ----- 0.178 ----- ----- ----- -0.706 RESID 70 (A): ----- -0.207 ----- ----- ----- 0.262 RESID 71 (R): ----- -0.046 ----- ----- ----- -1.095 RESID 72 (N): ----- -0.039 ----- ----- ----- -0.202 RESID 73 (C): ----- 0.621 ----- ----- ----- -1.022 RESID 74 (P): ----- 0.363 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 61 Average Difference: 0.002 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 52 Average Difference: 0.068 +/- 0.497 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 20 (D): HA 4.682 4.682 4.791 -0.109 RESID 20 (D): H 8.665 8.665 8.296 0.369 RESID 21 (K): HA 4.223 4.223 4.546 -0.323 RESID 21 (K): H 8.401 8.401 8.064 0.337 RESID 22 (E): HA 4.274 4.274 4.419 -0.145 RESID 22 (E): H 8.227 8.227 8.438 -0.211 RESID 23 (E): HA 4.310 4.310 4.475 -0.165 RESID 23 (E): H 8.242 8.242 8.393 -0.151 RESID 24 (C): HA 4.817 4.817 4.582 0.235 RESID 24 (C): H 8.465 8.465 8.470 -0.004 RESID 25 (T): HA 4.298 4.298 4.505 -0.207 RESID 25 (T): H 8.443 8.443 8.246 0.197 RESID 26 (V): HA 4.044 4.044 4.326 -0.282 RESID 26 (V): H 8.287 8.287 8.270 0.017 RESID 27 (P): HA 4.332 4.332 4.702 -0.370 RESID 28 (I): HA 3.891 3.891 3.918 -0.027 RESID 28 (I): H 8.285 8.285 8.604 -0.319 RESID 29 (G): H 8.783 8.783 7.919 0.864 RESID 30 (W): HA 4.303 4.303 4.589 -0.286 RESID 30 (W): H 7.757 7.757 7.725 0.032 RESID 31 (S): HA 4.251 4.251 4.304 -0.053 RESID 31 (S): H 7.823 7.823 7.756 0.067 RESID 32 (E): HA 4.147 4.147 4.497 -0.350 RESID 32 (E): H 8.198 8.198 7.733 0.465 RESID 33 (P): HA 3.941 3.941 4.359 -0.418 RESID 34 (V): HA 3.824 3.824 4.342 -0.518 RESID 34 (V): H 8.116 8.116 8.440 -0.324 RESID 35 (K): HA 3.724 3.724 3.707 0.017 RESID 35 (K): H 8.385 8.385 8.508 -0.123 RESID 36 (G): H 8.071 8.071 8.533 -0.462 RESID 37 (L): HA 4.374 4.374 3.877 0.497 RESID 37 (L): H 8.398 8.398 7.747 0.651 RESID 38 (C): HA 4.834 4.834 4.413 0.421 RESID 38 (C): H 7.946 7.946 7.904 0.042 RESID 39 (K): HA 4.284 4.284 3.982 0.302 RESID 39 (K): H 8.432 8.432 8.464 -0.032 RESID 40 (A): HA 3.905 3.905 4.406 -0.501 RESID 40 (A): H 7.132 7.132 7.579 -0.447 RESID 41 (R): HA 4.055 4.055 4.279 -0.224 RESID 41 (R): H 8.059 8.059 8.327 -0.268 RESID 42 (F): HA 5.047 5.047 4.744 0.303 RESID 42 (F): H 8.118 8.118 7.947 0.171 RESID 43 (T): HA 4.824 4.824 5.183 -0.358 RESID 43 (T): H 8.752 8.752 8.324 0.428 RESID 44 (R): HA 4.817 4.817 4.775 0.042 RESID 44 (R): H 8.792 8.792 8.862 -0.070 RESID 45 (Y): HA 5.071 5.071 5.177 -0.106 RESID 45 (Y): H 8.866 8.866 8.411 0.455 RESID 46 (Y): HA 4.924 4.924 5.090 -0.166 RESID 46 (Y): H 9.194 9.194 9.557 -0.363 RESID 47 (C): HA 4.758 4.758 4.528 0.230 RESID 47 (C): H 9.450 9.450 9.573 -0.123 RESID 48 (M): HA 4.571 4.571 4.346 0.225 RESID 48 (M): H 9.039 9.039 8.638 0.401 RESID 49 (G): H 6.977 6.977 7.652 -0.675 RESID 50 (N): HA 4.536 4.536 4.785 -0.249 RESID 50 (N): H 8.052 8.052 8.175 -0.123 RESID 51 (C): HA 4.691 4.691 4.707 -0.016 RESID 51 (C): H 7.461 7.461 7.847 -0.386 RESID 52 (C): HA 5.466 5.466 4.848 0.618 RESID 52 (C): H 8.834 8.834 9.033 -0.199 RESID 53 (K): HA 4.616 4.616 4.705 -0.089 RESID 53 (K): H 9.150 9.150 9.101 0.049 RESID 54 (V): HA 4.290 4.290 4.608 -0.318 RESID 54 (V): H 8.124 8.124 8.551 -0.427 RESID 55 (Y): HA 4.178 4.178 4.623 -0.445 RESID 55 (Y): H 8.967 8.967 9.131 -0.164 RESID 56 (E): HA 5.745 5.745 5.381 0.364 RESID 56 (E): H 8.462 8.462 8.686 -0.224 RESID 57 (G): H 9.262 9.262 8.880 0.382 RESID 58 (C): HA 4.607 4.607 4.628 -0.021 RESID 58 (C): H 8.957 8.957 8.464 0.493 RESID 59 (Y): HA 4.814 4.814 4.981 -0.167 RESID 59 (Y): H 7.888 7.888 8.060 -0.172 RESID 60 (T): HA 4.304 4.304 4.448 -0.144 RESID 60 (T): H 8.623 8.623 8.485 0.138 RESID 61 (G): H 7.479 7.479 7.834 -0.355 RESID 62 (G): H 8.005 8.005 7.800 0.205 RESID 63 (Y): HA 4.681 4.681 4.611 0.070 RESID 63 (Y): H 8.884 8.884 8.279 0.605 RESID 64 (S): HA 4.504 4.504 4.542 -0.038 RESID 64 (S): H 9.090 9.090 8.784 0.306 RESID 65 (R): HA 4.585 4.585 4.351 0.234 RESID 65 (R): H 7.182 7.182 7.761 -0.579 RESID 66 (M): HA 3.176 3.176 4.096 -0.920 RESID 66 (M): H 8.312 8.312 8.199 0.113 RESID 67 (G): H 8.757 8.757 8.284 0.473 RESID 68 (E): HA 3.802 3.802 4.311 -0.509 RESID 68 (E): H 6.370 6.370 7.598 -1.228 RESID 69 (C): HA 2.716 2.716 2.779 -0.063 RESID 69 (C): H 6.810 6.810 7.383 -0.573 RESID 70 (A): HA 3.740 3.740 4.080 -0.340 RESID 70 (A): H 8.534 8.534 7.776 0.758 RESID 71 (R): HA 4.065 4.065 4.112 -0.047 RESID 71 (R): H 6.930 6.930 7.421 -0.491 RESID 72 (N): HA 4.767 4.767 4.759 0.008 RESID 72 (N): H 7.267 7.267 7.728 -0.461 RESID 73 (C): HA 5.129 5.129 4.628 0.501 RESID 73 (C): H 6.995 6.995 8.105 -1.110 RESID 74 (P): HA 4.736 4.736 4.396 0.340 N HA C CA CB H RESID 21 (K): ----- -0.323 ----- ----- ----- 0.337 RESID 22 (E): ----- -0.145 ----- ----- ----- -0.211 RESID 23 (E): ----- -0.165 ----- ----- ----- -0.151 RESID 24 (C): ----- 0.235 ----- ----- ----- -0.004 RESID 25 (T): ----- -0.207 ----- ----- ----- 0.197 RESID 26 (V): ----- -0.282 ----- ----- ----- 0.017 RESID 27 (P): ----- -0.370 ----- ----- ----- ----- RESID 28 (I): ----- -0.027 ----- ----- ----- -0.319 RESID 29 (G): ----- ----- ----- ----- ----- 0.864 RESID 30 (W): ----- -0.286 ----- ----- ----- 0.032 RESID 31 (S): ----- -0.053 ----- ----- ----- 0.067 RESID 32 (E): ----- -0.350 ----- ----- ----- 0.465 RESID 33 (P): ----- -0.418 ----- ----- ----- ----- RESID 34 (V): ----- -0.518 ----- ----- ----- -0.324 RESID 35 (K): ----- 0.017 ----- ----- ----- -0.123 RESID 36 (G): ----- ----- ----- ----- ----- -0.462 RESID 37 (L): ----- 0.497 ----- ----- ----- 0.651 RESID 38 (C): ----- 0.421 ----- ----- ----- 0.042 RESID 39 (K): ----- 0.302 ----- ----- ----- -0.032 RESID 40 (A): ----- -0.501 ----- ----- ----- -0.447 RESID 41 (R): ----- -0.224 ----- ----- ----- -0.268 RESID 42 (F): ----- 0.303 ----- ----- ----- 0.171 RESID 43 (T): ----- -0.358 ----- ----- ----- 0.428 RESID 44 (R): ----- 0.042 ----- ----- ----- -0.070 RESID 45 (Y): ----- -0.106 ----- ----- ----- 0.455 RESID 46 (Y): ----- -0.166 ----- ----- ----- -0.363 RESID 47 (C): ----- 0.230 ----- ----- ----- -0.123 RESID 48 (M): ----- 0.225 ----- ----- ----- 0.401 RESID 49 (G): ----- ----- ----- ----- ----- -0.675 RESID 50 (N): ----- -0.249 ----- ----- ----- -0.123 RESID 51 (C): ----- -0.016 ----- ----- ----- -0.386 RESID 52 (C): ----- 0.618 ----- ----- ----- -0.199 RESID 53 (K): ----- -0.089 ----- ----- ----- 0.049 RESID 54 (V): ----- -0.318 ----- ----- ----- -0.427 RESID 55 (Y): ----- -0.445 ----- ----- ----- -0.164 RESID 56 (E): ----- 0.364 ----- ----- ----- -0.224 RESID 57 (G): ----- ----- ----- ----- ----- 0.382 RESID 58 (C): ----- -0.021 ----- ----- ----- 0.493 RESID 59 (Y): ----- -0.167 ----- ----- ----- -0.172 RESID 60 (T): ----- -0.144 ----- ----- ----- 0.138 RESID 61 (G): ----- ----- ----- ----- ----- -0.355 RESID 62 (G): ----- ----- ----- ----- ----- 0.205 RESID 63 (Y): ----- 0.070 ----- ----- ----- 0.605 RESID 64 (S): ----- -0.038 ----- ----- ----- 0.306 RESID 65 (R): ----- 0.234 ----- ----- ----- -0.579 RESID 66 (M): ----- -0.920 ----- ----- ----- 0.113 RESID 67 (G): ----- ----- ----- ----- ----- 0.473 RESID 68 (E): ----- -0.509 ----- ----- ----- -1.228 RESID 69 (C): ----- -0.063 ----- ----- ----- -0.573 RESID 70 (A): ----- -0.340 ----- ----- ----- 0.758 RESID 71 (R): ----- -0.047 ----- ----- ----- -0.491 RESID 72 (N): ----- 0.008 ----- ----- ----- -0.461 RESID 73 (C): ----- 0.501 ----- ----- ----- -1.110 RESID 74 (P): ----- 0.340 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 61 Average Difference: 0.070 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 52 Average Difference: 0.039 +/- 0.438 ppm