For BMRB entry 19275: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.822 -0.169 RESID 2 (D): CA 54.278 54.278 53.866 0.412 RESID 2 (D): CB 41.637 41.637 42.001 -0.364 RESID 2 (D): H 8.656 8.656 8.350 0.306 RESID 3 (R): HA 4.246 4.246 4.539 -0.293 RESID 3 (R): CA 56.300 56.300 56.259 0.041 RESID 3 (R): CB 30.487 30.487 30.991 -0.504 RESID 3 (R): H 8.540 8.540 8.636 -0.096 RESID 4 (G): CA 45.373 45.373 44.329 1.044 RESID 4 (G): H 8.504 8.504 8.546 -0.042 RESID 5 (W): HA 4.657 4.657 5.045 -0.388 RESID 5 (W): CA 57.200 57.200 56.059 1.141 RESID 5 (W): CB 29.618 29.618 31.600 -1.982 RESID 5 (W): H 7.943 7.943 8.298 -0.355 RESID 6 (I): HA 4.009 4.009 4.331 -0.322 RESID 6 (I): CA 60.568 60.568 61.522 -0.954 RESID 6 (I): CB 39.279 39.279 38.574 0.705 RESID 6 (I): H 7.996 7.996 8.680 -0.684 RESID 12 (D): HA 4.520 4.520 4.772 -0.252 RESID 12 (D): CA 55.690 55.690 54.243 1.446 RESID 12 (D): CB 38.400 38.400 41.760 -3.360 RESID 12 (D): H 8.462 8.462 8.186 0.276 RESID 13 (C): HA 4.888 4.888 4.814 0.074 RESID 13 (C): CA 54.210 54.210 55.078 -0.868 RESID 13 (C): CB 38.039 38.039 27.148 10.891 RESID 13 (C): H 7.379 7.379 7.726 -0.347 RESID 14 (P): HA 4.376 4.376 4.366 0.010 RESID 14 (P): CA 64.055 64.055 63.513 0.542 RESID 14 (P): CB 32.142 32.142 32.189 -0.047 RESID 15 (N): HA 4.685 4.685 4.715 -0.030 RESID 15 (N): CA 53.645 53.645 53.797 -0.152 RESID 15 (N): CB 38.632 38.632 39.140 -0.508 RESID 15 (N): H 8.574 8.574 7.978 0.596 RESID 16 (V): HA 4.136 4.136 3.806 0.330 RESID 16 (V): CA 62.669 62.669 63.797 -1.128 RESID 16 (V): CB 32.555 32.555 32.118 0.437 RESID 16 (V): H 7.763 7.763 7.982 -0.219 RESID 17 (I): HA 4.186 4.186 4.534 -0.348 RESID 17 (I): CA 61.580 61.580 58.734 2.846 RESID 17 (I): CB 38.480 38.480 39.217 -0.737 RESID 17 (I): H 8.210 8.210 8.470 -0.260 RESID 18 (S): HA 4.486 4.486 4.404 0.082 RESID 18 (S): CA 58.520 58.520 59.931 -1.411 RESID 18 (S): CB 63.880 63.880 62.727 1.153 RESID 18 (S): H 8.318 8.318 8.514 -0.196 RESID 19 (S): HA 4.483 4.483 4.513 -0.030 RESID 19 (S): CA 59.080 59.080 58.693 0.387 RESID 19 (S): CB 63.710 63.710 64.046 -0.336 RESID 19 (S): H 8.335 8.335 8.568 -0.233 RESID 20 (I): HA 4.233 4.233 4.265 -0.032 RESID 20 (I): CA 61.890 61.890 62.498 -0.608 RESID 20 (I): CB 38.500 38.500 38.978 -0.478 RESID 20 (I): H 8.002 8.002 7.787 0.215 RESID 21 (C): HA 4.734 4.734 4.663 0.071 RESID 21 (C): CA 55.230 55.230 58.535 -3.305 RESID 21 (C): CB 40.945 40.945 27.514 13.431 RESID 21 (C): H 8.282 8.282 8.343 -0.061 RESID 22 (A): HA 4.391 4.391 4.119 0.272 RESID 22 (A): CA 52.899 52.899 52.569 0.330 RESID 22 (A): CB 19.346 19.346 17.425 1.921 RESID 22 (A): H 8.119 8.119 8.027 0.092 RESID 23 (G): CA 45.540 45.540 45.610 -0.070 RESID 23 (G): H 8.417 8.417 8.278 0.139 RESID 24 (T): HA 4.398 4.398 4.530 -0.132 RESID 24 (T): CA 61.740 61.740 60.079 1.661 RESID 24 (T): CB 69.900 69.900 69.980 -0.080 RESID 24 (T): H 8.081 8.081 7.740 0.341 RESID 25 (I): HA 4.278 4.278 4.301 -0.023 RESID 25 (I): CA 61.386 61.386 59.635 1.751 RESID 25 (I): CB 38.489 38.489 35.672 2.817 RESID 25 (I): H 8.073 8.073 8.509 -0.436 RESID 26 (I): HA 4.240 4.240 3.726 0.514 RESID 26 (I): CA 61.550 61.550 61.668 -0.118 RESID 26 (I): CB 38.379 38.379 37.937 0.443 RESID 26 (I): H 8.114 8.114 8.105 0.009 RESID 27 (T): HA 4.186 4.186 4.415 -0.229 RESID 27 (T): CA 62.850 62.850 62.548 0.302 RESID 27 (T): CB 69.160 69.160 70.050 -0.890 RESID 27 (T): H 7.873 7.873 8.183 -0.310 RESID 28 (A): HA 4.364 4.364 4.774 -0.410 RESID 28 (A): CA 52.828 52.828 51.594 1.234 RESID 28 (A): CB 18.956 18.956 19.511 -0.555 RESID 28 (A): H 8.114 8.114 8.378 -0.264 RESID 29 (C): HA 4.635 4.635 4.435 0.200 RESID 29 (C): CA 56.230 56.230 57.473 -1.243 RESID 29 (C): CB 41.976 41.976 24.476 17.500 RESID 29 (C): H 8.008 8.008 8.454 -0.446 RESID 30 (K): HA 4.371 4.371 4.299 0.072 RESID 30 (K): CA 56.500 56.500 56.426 0.074 RESID 30 (K): CB 32.970 32.970 32.460 0.510 RESID 30 (K): H 8.311 8.311 8.582 -0.271 RESID 31 (N): HA 4.761 4.761 4.781 -0.020 RESID 31 (N): CA 53.583 53.583 52.700 0.883 RESID 31 (N): CB 39.178 39.178 38.938 0.240 RESID 31 (N): H 8.351 8.351 7.649 0.702 RESID 32 (C): HA 4.515 4.515 4.708 -0.193 RESID 32 (C): CA 55.690 55.690 59.542 -3.852 RESID 32 (C): CB 34.190 34.190 27.310 6.880 RESID 32 (C): H 8.285 8.285 8.826 -0.541 N HA C CA CB H RESID 3 (R): ----- -0.293 ----- 0.041 -0.504 -0.096 RESID 4 (G): ----- ----- ----- 1.044 ----- -0.042 RESID 5 (W): ----- -0.388 ----- 1.141 -1.982 -0.355 RESID 6 (I): ----- -0.322 ----- -0.954 0.705 -0.684 RESID 12 (D): ----- -0.252 ----- 1.446 -3.360 0.276 RESID 13 (C): ----- 0.074 ----- -0.868 10.891 -0.347 RESID 14 (P): ----- 0.010 ----- 0.542 -0.047 ----- RESID 15 (N): ----- -0.030 ----- -0.152 -0.508 0.596 RESID 16 (V): ----- 0.330 ----- -1.128 0.437 -0.219 RESID 17 (I): ----- -0.348 ----- 2.846 -0.737 -0.260 RESID 18 (S): ----- 0.082 ----- -1.411 1.153 -0.196 RESID 19 (S): ----- -0.030 ----- 0.387 -0.336 -0.233 RESID 20 (I): ----- -0.032 ----- -0.608 -0.478 0.215 RESID 21 (C): ----- 0.071 ----- -3.305 13.431 -0.061 RESID 22 (A): ----- 0.272 ----- 0.330 1.921 0.092 RESID 23 (G): ----- ----- ----- -0.070 ----- 0.139 RESID 24 (T): ----- -0.132 ----- 1.661 -0.080 0.341 RESID 25 (I): ----- -0.023 ----- 1.751 2.817 -0.436 RESID 26 (I): ----- 0.514 ----- -0.118 0.443 0.009 RESID 27 (T): ----- -0.229 ----- 0.302 -0.890 -0.310 RESID 28 (A): ----- -0.410 ----- 1.234 -0.555 -0.264 RESID 29 (C): ----- 0.200 ----- -1.243 17.500 -0.446 RESID 30 (K): ----- 0.072 ----- 0.074 0.510 -0.271 RESID 31 (N): ----- -0.020 ----- 0.883 0.240 0.702 RESID 32 (C): ----- -0.193 ----- -3.852 6.880 -0.541 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 28 Average Difference: 0.014 +/- 0.245 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: 1.443 ppm Count: 26 Average Difference: -0.015 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 5.341 ppm Count: 24 Average Difference: -1.962 +/- 5.074 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 25 Average Difference: 0.083 +/- 0.347 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.479 0.174 RESID 2 (D): CA 54.278 54.278 53.984 0.294 RESID 2 (D): CB 41.637 41.637 41.312 0.325 RESID 2 (D): H 8.656 8.656 8.107 0.549 RESID 3 (R): HA 4.246 4.246 4.218 0.028 RESID 3 (R): CA 56.300 56.300 55.726 0.574 RESID 3 (R): CB 30.487 30.487 30.874 -0.387 RESID 3 (R): H 8.540 8.540 8.045 0.495 RESID 4 (G): CA 45.373 45.373 44.787 0.586 RESID 4 (G): H 8.504 8.504 8.368 0.136 RESID 5 (W): HA 4.657 4.657 4.999 -0.342 RESID 5 (W): CA 57.200 57.200 55.745 1.455 RESID 5 (W): CB 29.618 29.618 30.181 -0.563 RESID 5 (W): H 7.943 7.943 6.990 0.953 RESID 6 (I): HA 4.009 4.009 4.128 -0.119 RESID 6 (I): CA 60.568 60.568 61.940 -1.372 RESID 6 (I): CB 39.279 39.279 37.975 1.304 RESID 6 (I): H 7.996 7.996 8.474 -0.478 RESID 12 (D): HA 4.520 4.520 4.599 -0.079 RESID 12 (D): CA 55.690 55.690 54.178 1.512 RESID 12 (D): CB 38.400 38.400 40.938 -2.538 RESID 12 (D): H 8.462 8.462 8.314 0.148 RESID 13 (C): HA 4.888 4.888 4.534 0.354 RESID 13 (C): CA 54.210 54.210 56.547 -2.337 RESID 13 (C): CB 38.039 38.039 27.195 10.844 RESID 13 (C): H 7.379 7.379 7.840 -0.461 RESID 14 (P): HA 4.376 4.376 4.206 0.170 RESID 14 (P): CA 64.055 64.055 65.168 -1.113 RESID 14 (P): CB 32.142 32.142 32.051 0.091 RESID 15 (N): HA 4.685 4.685 4.704 -0.019 RESID 15 (N): CA 53.645 53.645 53.310 0.335 RESID 15 (N): CB 38.632 38.632 39.154 -0.522 RESID 15 (N): H 8.574 8.574 8.036 0.538 RESID 16 (V): HA 4.136 4.136 3.903 0.233 RESID 16 (V): CA 62.669 62.669 62.815 -0.146 RESID 16 (V): CB 32.555 32.555 31.427 1.128 RESID 16 (V): H 7.763 7.763 8.170 -0.407 RESID 17 (I): HA 4.186 4.186 3.876 0.310 RESID 17 (I): CA 61.580 61.580 62.360 -0.780 RESID 17 (I): CB 38.480 38.480 37.676 0.804 RESID 17 (I): H 8.210 8.210 8.021 0.189 RESID 18 (S): HA 4.486 4.486 4.595 -0.109 RESID 18 (S): CA 58.520 58.520 58.164 0.356 RESID 18 (S): CB 63.880 63.880 63.690 0.190 RESID 18 (S): H 8.318 8.318 8.349 -0.031 RESID 19 (S): HA 4.483 4.483 4.570 -0.087 RESID 19 (S): CA 59.080 59.080 58.524 0.556 RESID 19 (S): CB 63.710 63.710 63.746 -0.036 RESID 19 (S): H 8.335 8.335 7.651 0.684 RESID 20 (I): HA 4.233 4.233 3.749 0.484 RESID 20 (I): CA 61.890 61.890 62.088 -0.198 RESID 20 (I): CB 38.500 38.500 38.238 0.262 RESID 20 (I): H 8.002 8.002 8.279 -0.277 RESID 21 (C): HA 4.734 4.734 4.317 0.417 RESID 21 (C): CA 55.230 55.230 59.569 -4.339 RESID 21 (C): CB 40.945 40.945 28.053 12.892 RESID 21 (C): H 8.282 8.282 8.781 -0.499 RESID 22 (A): HA 4.391 4.391 4.440 -0.049 RESID 22 (A): CA 52.899 52.899 52.058 0.841 RESID 22 (A): CB 19.346 19.346 20.445 -1.099 RESID 22 (A): H 8.119 8.119 7.839 0.280 RESID 23 (G): CA 45.540 45.540 45.216 0.324 RESID 23 (G): H 8.417 8.417 8.769 -0.352 RESID 24 (T): HA 4.398 4.398 4.548 -0.150 RESID 24 (T): CA 61.740 61.740 62.541 -0.801 RESID 24 (T): CB 69.900 69.900 69.465 0.435 RESID 24 (T): H 8.081 8.081 7.702 0.379 RESID 25 (I): HA 4.278 4.278 4.317 -0.039 RESID 25 (I): CA 61.386 61.386 62.224 -0.838 RESID 25 (I): CB 38.489 38.489 39.514 -1.025 RESID 25 (I): H 8.073 8.073 8.167 -0.094 RESID 26 (I): HA 4.240 4.240 4.285 -0.045 RESID 26 (I): CA 61.550 61.550 61.565 -0.014 RESID 26 (I): CB 38.379 38.379 38.641 -0.262 RESID 26 (I): H 8.114 8.114 8.031 0.083 RESID 27 (T): HA 4.186 4.186 4.382 -0.196 RESID 27 (T): CA 62.850 62.850 61.561 1.289 RESID 27 (T): CB 69.160 69.160 70.960 -1.800 RESID 27 (T): H 7.873 7.873 7.806 0.067 RESID 28 (A): HA 4.364 4.364 4.283 0.081 RESID 28 (A): CA 52.828 52.828 52.732 0.096 RESID 28 (A): CB 18.956 18.956 19.045 -0.089 RESID 28 (A): H 8.114 8.114 8.460 -0.346 RESID 29 (C): HA 4.635 4.635 4.242 0.393 RESID 29 (C): CA 56.230 56.230 58.729 -2.499 RESID 29 (C): CB 41.976 41.976 26.683 15.293 RESID 29 (C): H 8.008 8.008 8.108 -0.100 RESID 30 (K): HA 4.371 4.371 4.176 0.195 RESID 30 (K): CA 56.500 56.500 57.969 -1.469 RESID 30 (K): CB 32.970 32.970 33.079 -0.109 RESID 30 (K): H 8.311 8.311 8.511 -0.200 RESID 31 (N): HA 4.761 4.761 4.825 -0.064 RESID 31 (N): CA 53.583 53.583 52.748 0.835 RESID 31 (N): CB 39.178 39.178 38.807 0.371 RESID 31 (N): H 8.351 8.351 8.074 0.277 RESID 32 (C): HA 4.515 4.515 4.694 -0.179 RESID 32 (C): CA 55.690 55.690 59.450 -3.760 RESID 32 (C): CB 34.190 34.190 27.396 6.794 RESID 32 (C): H 8.285 8.285 8.535 -0.250 N HA C CA CB H RESID 3 (R): ----- 0.028 ----- 0.574 -0.387 0.495 RESID 4 (G): ----- ----- ----- 0.586 ----- 0.136 RESID 5 (W): ----- -0.342 ----- 1.455 -0.563 0.953 RESID 6 (I): ----- -0.119 ----- -1.372 1.304 -0.478 RESID 12 (D): ----- -0.079 ----- 1.512 -2.538 0.148 RESID 13 (C): ----- 0.354 ----- -2.337 10.844 -0.461 RESID 14 (P): ----- 0.170 ----- -1.113 0.091 ----- RESID 15 (N): ----- -0.019 ----- 0.335 -0.522 0.538 RESID 16 (V): ----- 0.233 ----- -0.146 1.128 -0.407 RESID 17 (I): ----- 0.310 ----- -0.780 0.804 0.189 RESID 18 (S): ----- -0.109 ----- 0.356 0.190 -0.031 RESID 19 (S): ----- -0.087 ----- 0.556 -0.036 0.684 RESID 20 (I): ----- 0.484 ----- -0.198 0.262 -0.277 RESID 21 (C): ----- 0.417 ----- -4.339 12.892 -0.499 RESID 22 (A): ----- -0.049 ----- 0.841 -1.099 0.280 RESID 23 (G): ----- ----- ----- 0.324 ----- -0.352 RESID 24 (T): ----- -0.150 ----- -0.801 0.435 0.379 RESID 25 (I): ----- -0.039 ----- -0.838 -1.025 -0.094 RESID 26 (I): ----- -0.045 ----- -0.014 -0.262 0.083 RESID 27 (T): ----- -0.196 ----- 1.289 -1.800 0.067 RESID 28 (A): ----- 0.081 ----- 0.096 -0.089 -0.346 RESID 29 (C): ----- 0.393 ----- -2.499 15.293 -0.100 RESID 30 (K): ----- 0.195 ----- -1.469 -0.109 -0.200 RESID 31 (N): ----- -0.064 ----- 0.835 0.371 0.277 RESID 32 (C): ----- -0.179 ----- -3.760 6.794 -0.250 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 28 Average Difference: -0.064 +/- 0.209 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: 1.530 ppm Count: 26 Average Difference: 0.408 +/- 1.504 ppm DATA CS_STAT_INFO CB RMS: 4.919 ppm Count: 24 Average Difference: -1.763 +/- 4.691 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 25 Average Difference: -0.051 +/- 0.399 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.873 -0.220 RESID 2 (D): CA 54.278 54.278 54.385 -0.107 RESID 2 (D): CB 41.637 41.637 41.001 0.636 RESID 2 (D): H 8.656 8.656 8.468 0.188 RESID 3 (R): HA 4.246 4.246 4.439 -0.193 RESID 3 (R): CA 56.300 56.300 55.873 0.427 RESID 3 (R): CB 30.487 30.487 31.716 -1.230 RESID 3 (R): H 8.540 8.540 8.513 0.027 RESID 4 (G): CA 45.373 45.373 44.671 0.702 RESID 4 (G): H 8.504 8.504 8.599 -0.095 RESID 5 (W): HA 4.657 4.657 5.038 -0.381 RESID 5 (W): CA 57.200 57.200 57.085 0.115 RESID 5 (W): CB 29.618 29.618 31.465 -1.847 RESID 5 (W): H 7.943 7.943 8.417 -0.474 RESID 6 (I): HA 4.009 4.009 4.449 -0.440 RESID 6 (I): CA 60.568 60.568 60.597 -0.029 RESID 6 (I): CB 39.279 39.279 40.005 -0.726 RESID 6 (I): H 7.996 7.996 8.582 -0.586 RESID 12 (D): HA 4.520 4.520 4.746 -0.226 RESID 12 (D): CA 55.690 55.690 54.307 1.383 RESID 12 (D): CB 38.400 38.400 40.906 -2.506 RESID 12 (D): H 8.462 8.462 8.259 0.203 RESID 13 (C): HA 4.888 4.888 4.710 0.178 RESID 13 (C): CA 54.210 54.210 55.830 -1.620 RESID 13 (C): CB 38.039 38.039 26.425 11.614 RESID 13 (C): H 7.379 7.379 7.879 -0.500 RESID 14 (P): HA 4.376 4.376 4.458 -0.082 RESID 14 (P): CA 64.055 64.055 63.233 0.821 RESID 14 (P): CB 32.142 32.142 32.096 0.046 RESID 15 (N): HA 4.685 4.685 4.573 0.112 RESID 15 (N): CA 53.645 53.645 54.345 -0.700 RESID 15 (N): CB 38.632 38.632 38.977 -0.345 RESID 15 (N): H 8.574 8.574 8.530 0.044 RESID 16 (V): HA 4.136 4.136 4.320 -0.184 RESID 16 (V): CA 62.669 62.669 61.739 0.930 RESID 16 (V): CB 32.555 32.555 32.026 0.529 RESID 16 (V): H 7.763 7.763 7.703 0.060 RESID 17 (I): HA 4.186 4.186 4.458 -0.272 RESID 17 (I): CA 61.580 61.580 61.628 -0.048 RESID 17 (I): CB 38.480 38.480 40.455 -1.975 RESID 17 (I): H 8.210 8.210 8.400 -0.190 RESID 18 (S): HA 4.486 4.486 4.397 0.089 RESID 18 (S): CA 58.520 58.520 59.234 -0.714 RESID 18 (S): CB 63.880 63.880 62.878 1.002 RESID 18 (S): H 8.318 8.318 8.972 -0.654 RESID 19 (S): HA 4.483 4.483 4.431 0.052 RESID 19 (S): CA 59.080 59.080 58.736 0.344 RESID 19 (S): CB 63.710 63.710 63.946 -0.236 RESID 19 (S): H 8.335 8.335 8.279 0.056 RESID 20 (I): HA 4.233 4.233 4.368 -0.135 RESID 20 (I): CA 61.890 61.890 59.985 1.905 RESID 20 (I): CB 38.500 38.500 41.127 -2.627 RESID 20 (I): H 8.002 8.002 7.743 0.259 RESID 21 (C): HA 4.734 4.734 4.703 0.031 RESID 21 (C): CA 55.230 55.230 57.755 -2.525 RESID 21 (C): CB 40.945 40.945 28.369 12.576 RESID 21 (C): H 8.282 8.282 9.058 -0.776 RESID 22 (A): HA 4.391 4.391 4.069 0.322 RESID 22 (A): CA 52.899 52.899 52.601 0.298 RESID 22 (A): CB 19.346 19.346 18.636 0.710 RESID 22 (A): H 8.119 8.119 7.738 0.381 RESID 23 (G): CA 45.540 45.540 45.415 0.125 RESID 23 (G): H 8.417 8.417 8.702 -0.285 RESID 24 (T): HA 4.398 4.398 4.614 -0.216 RESID 24 (T): CA 61.740 61.740 62.480 -0.739 RESID 24 (T): CB 69.900 69.900 69.778 0.122 RESID 24 (T): H 8.081 8.081 8.373 -0.292 RESID 25 (I): HA 4.278 4.278 4.368 -0.090 RESID 25 (I): CA 61.386 61.386 61.078 0.308 RESID 25 (I): CB 38.489 38.489 39.213 -0.724 RESID 25 (I): H 8.073 8.073 7.927 0.146 RESID 26 (I): HA 4.240 4.240 4.400 -0.160 RESID 26 (I): CA 61.550 61.550 60.572 0.978 RESID 26 (I): CB 38.379 38.379 38.805 -0.426 RESID 26 (I): H 8.114 8.114 7.667 0.447 RESID 27 (T): HA 4.186 4.186 4.288 -0.102 RESID 27 (T): CA 62.850 62.850 62.420 0.429 RESID 27 (T): CB 69.160 69.160 69.336 -0.176 RESID 27 (T): H 7.873 7.873 8.324 -0.451 RESID 28 (A): HA 4.364 4.364 4.421 -0.057 RESID 28 (A): CA 52.828 52.828 51.618 1.210 RESID 28 (A): CB 18.956 18.956 19.338 -0.382 RESID 28 (A): H 8.114 8.114 8.370 -0.256 RESID 29 (C): HA 4.635 4.635 4.576 0.059 RESID 29 (C): CA 56.230 56.230 58.792 -2.562 RESID 29 (C): CB 41.976 41.976 27.627 14.349 RESID 29 (C): H 8.008 8.008 7.770 0.238 RESID 30 (K): HA 4.371 4.371 4.386 -0.015 RESID 30 (K): CA 56.500 56.500 57.164 -0.664 RESID 30 (K): CB 32.970 32.970 33.396 -0.426 RESID 30 (K): H 8.311 8.311 8.721 -0.410 RESID 31 (N): HA 4.761 4.761 4.719 0.042 RESID 31 (N): CA 53.583 53.583 53.001 0.582 RESID 31 (N): CB 39.178 39.178 38.242 0.936 RESID 31 (N): H 8.351 8.351 7.946 0.405 RESID 32 (C): HA 4.515 4.515 4.642 -0.127 RESID 32 (C): CA 55.690 55.690 59.152 -3.462 RESID 32 (C): CB 34.190 34.190 27.701 6.489 RESID 32 (C): H 8.285 8.285 8.641 -0.356 N HA C CA CB H RESID 3 (R): ----- -0.193 ----- 0.427 -1.230 0.027 RESID 4 (G): ----- ----- ----- 0.702 ----- -0.095 RESID 5 (W): ----- -0.381 ----- 0.115 -1.847 -0.474 RESID 6 (I): ----- -0.440 ----- -0.029 -0.726 -0.586 RESID 12 (D): ----- -0.226 ----- 1.383 -2.506 0.203 RESID 13 (C): ----- 0.178 ----- -1.620 11.614 -0.500 RESID 14 (P): ----- -0.082 ----- 0.821 0.046 ----- RESID 15 (N): ----- 0.112 ----- -0.700 -0.345 0.044 RESID 16 (V): ----- -0.184 ----- 0.930 0.529 0.060 RESID 17 (I): ----- -0.272 ----- -0.048 -1.975 -0.190 RESID 18 (S): ----- 0.089 ----- -0.714 1.002 -0.654 RESID 19 (S): ----- 0.052 ----- 0.344 -0.236 0.056 RESID 20 (I): ----- -0.135 ----- 1.905 -2.627 0.259 RESID 21 (C): ----- 0.031 ----- -2.525 12.576 -0.776 RESID 22 (A): ----- 0.322 ----- 0.298 0.710 0.381 RESID 23 (G): ----- ----- ----- 0.125 ----- -0.285 RESID 24 (T): ----- -0.216 ----- -0.739 0.122 -0.292 RESID 25 (I): ----- -0.090 ----- 0.308 -0.724 0.146 RESID 26 (I): ----- -0.160 ----- 0.978 -0.426 0.447 RESID 27 (T): ----- -0.102 ----- 0.429 -0.176 -0.451 RESID 28 (A): ----- -0.057 ----- 1.210 -0.382 -0.256 RESID 29 (C): ----- 0.059 ----- -2.562 14.349 0.238 RESID 30 (K): ----- -0.015 ----- -0.664 -0.426 -0.410 RESID 31 (N): ----- 0.042 ----- 0.582 0.936 0.405 RESID 32 (C): ----- -0.127 ----- -3.462 6.489 -0.356 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 28 Average Difference: 0.083 +/- 0.166 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: 1.249 ppm Count: 26 Average Difference: 0.100 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 4.864 ppm Count: 24 Average Difference: -1.474 +/- 4.735 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 25 Average Difference: 0.115 +/- 0.356 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.545 0.108 RESID 2 (D): CA 54.278 54.278 54.678 -0.400 RESID 2 (D): CB 41.637 41.637 41.254 0.383 RESID 2 (D): H 8.656 8.656 8.530 0.126 RESID 3 (R): HA 4.246 4.246 4.446 -0.200 RESID 3 (R): CA 56.300 56.300 55.845 0.455 RESID 3 (R): CB 30.487 30.487 30.378 0.109 RESID 3 (R): H 8.540 8.540 8.054 0.486 RESID 4 (G): CA 45.373 45.373 44.898 0.475 RESID 4 (G): H 8.504 8.504 8.435 0.069 RESID 5 (W): HA 4.657 4.657 4.977 -0.320 RESID 5 (W): CA 57.200 57.200 55.751 1.449 RESID 5 (W): CB 29.618 29.618 30.436 -0.818 RESID 5 (W): H 7.943 7.943 8.170 -0.227 RESID 6 (I): HA 4.009 4.009 3.834 0.175 RESID 6 (I): CA 60.568 60.568 61.288 -0.720 RESID 6 (I): CB 39.279 39.279 37.177 2.102 RESID 6 (I): H 7.996 7.996 8.381 -0.385 RESID 12 (D): HA 4.520 4.520 4.714 -0.194 RESID 12 (D): CA 55.690 55.690 54.282 1.408 RESID 12 (D): CB 38.400 38.400 41.212 -2.812 RESID 12 (D): H 8.462 8.462 8.071 0.391 RESID 13 (C): HA 4.888 4.888 4.727 0.161 RESID 13 (C): CA 54.210 54.210 55.346 -1.137 RESID 13 (C): CB 38.039 38.039 27.102 10.937 RESID 13 (C): H 7.379 7.379 7.814 -0.435 RESID 14 (P): HA 4.376 4.376 4.657 -0.281 RESID 14 (P): CA 64.055 64.055 63.535 0.520 RESID 14 (P): CB 32.142 32.142 31.344 0.798 RESID 15 (N): HA 4.685 4.685 4.620 0.065 RESID 15 (N): CA 53.645 53.645 53.109 0.536 RESID 15 (N): CB 38.632 38.632 39.243 -0.611 RESID 15 (N): H 8.574 8.574 7.850 0.724 RESID 16 (V): HA 4.136 4.136 3.808 0.328 RESID 16 (V): CA 62.669 62.669 63.006 -0.337 RESID 16 (V): CB 32.555 32.555 31.137 1.418 RESID 16 (V): H 7.763 7.763 8.220 -0.457 RESID 17 (I): HA 4.186 4.186 4.502 -0.316 RESID 17 (I): CA 61.580 61.580 61.682 -0.102 RESID 17 (I): CB 38.480 38.480 39.682 -1.202 RESID 17 (I): H 8.210 8.210 8.131 0.079 RESID 18 (S): HA 4.486 4.486 4.480 0.006 RESID 18 (S): CA 58.520 58.520 58.411 0.109 RESID 18 (S): CB 63.880 63.880 63.816 0.064 RESID 18 (S): H 8.318 8.318 8.876 -0.558 RESID 19 (S): HA 4.483 4.483 4.640 -0.157 RESID 19 (S): CA 59.080 59.080 58.238 0.842 RESID 19 (S): CB 63.710 63.710 63.687 0.023 RESID 19 (S): H 8.335 8.335 8.150 0.185 RESID 20 (I): HA 4.233 4.233 3.676 0.557 RESID 20 (I): CA 61.890 61.890 62.172 -0.283 RESID 20 (I): CB 38.500 38.500 36.098 2.402 RESID 20 (I): H 8.002 8.002 8.487 -0.485 RESID 21 (C): HA 4.734 4.734 4.266 0.468 RESID 21 (C): CA 55.230 55.230 58.914 -3.684 RESID 21 (C): CB 40.945 40.945 24.487 16.458 RESID 21 (C): H 8.282 8.282 8.482 -0.200 RESID 22 (A): HA 4.391 4.391 4.092 0.299 RESID 22 (A): CA 52.899 52.899 53.015 -0.116 RESID 22 (A): CB 19.346 19.346 19.156 0.190 RESID 22 (A): H 8.119 8.119 7.574 0.545 RESID 23 (G): CA 45.540 45.540 45.394 0.146 RESID 23 (G): H 8.417 8.417 8.405 0.012 RESID 24 (T): HA 4.398 4.398 4.481 -0.083 RESID 24 (T): CA 61.740 61.740 61.006 0.734 RESID 24 (T): CB 69.900 69.900 69.541 0.359 RESID 24 (T): H 8.081 8.081 8.311 -0.230 RESID 25 (I): HA 4.278 4.278 4.499 -0.221 RESID 25 (I): CA 61.386 61.386 60.865 0.521 RESID 25 (I): CB 38.489 38.489 38.953 -0.464 RESID 25 (I): H 8.073 8.073 8.543 -0.470 RESID 26 (I): HA 4.240 4.240 4.502 -0.262 RESID 26 (I): CA 61.550 61.550 61.839 -0.289 RESID 26 (I): CB 38.379 38.379 39.141 -0.762 RESID 26 (I): H 8.114 8.114 8.520 -0.406 RESID 27 (T): HA 4.186 4.186 4.394 -0.208 RESID 27 (T): CA 62.850 62.850 62.359 0.491 RESID 27 (T): CB 69.160 69.160 69.625 -0.465 RESID 27 (T): H 7.873 7.873 7.713 0.160 RESID 28 (A): HA 4.364 4.364 4.511 -0.147 RESID 28 (A): CA 52.828 52.828 51.760 1.068 RESID 28 (A): CB 18.956 18.956 18.973 -0.017 RESID 28 (A): H 8.114 8.114 8.043 0.071 RESID 29 (C): HA 4.635 4.635 4.235 0.400 RESID 29 (C): CA 56.230 56.230 58.830 -2.600 RESID 29 (C): CB 41.976 41.976 27.079 14.897 RESID 29 (C): H 8.008 8.008 7.850 0.158 RESID 30 (K): HA 4.371 4.371 3.975 0.396 RESID 30 (K): CA 56.500 56.500 57.607 -1.107 RESID 30 (K): CB 32.970 32.970 32.764 0.206 RESID 30 (K): H 8.311 8.311 8.637 -0.326 RESID 31 (N): HA 4.761 4.761 4.381 0.380 RESID 31 (N): CA 53.583 53.583 54.426 -0.843 RESID 31 (N): CB 39.178 39.178 37.640 1.538 RESID 31 (N): H 8.351 8.351 8.041 0.310 RESID 32 (C): HA 4.515 4.515 4.596 -0.081 RESID 32 (C): CA 55.690 55.690 58.993 -3.303 RESID 32 (C): CB 34.190 34.190 27.488 6.702 RESID 32 (C): H 8.285 8.285 8.724 -0.439 N HA C CA CB H RESID 3 (R): ----- -0.200 ----- 0.455 0.109 0.486 RESID 4 (G): ----- ----- ----- 0.475 ----- 0.069 RESID 5 (W): ----- -0.320 ----- 1.449 -0.818 -0.227 RESID 6 (I): ----- 0.175 ----- -0.720 2.102 -0.385 RESID 12 (D): ----- -0.194 ----- 1.408 -2.812 0.391 RESID 13 (C): ----- 0.161 ----- -1.137 10.937 -0.435 RESID 14 (P): ----- -0.281 ----- 0.520 0.798 ----- RESID 15 (N): ----- 0.065 ----- 0.536 -0.611 0.724 RESID 16 (V): ----- 0.328 ----- -0.337 1.418 -0.457 RESID 17 (I): ----- -0.316 ----- -0.102 -1.202 0.079 RESID 18 (S): ----- 0.006 ----- 0.109 0.064 -0.558 RESID 19 (S): ----- -0.157 ----- 0.842 0.023 0.185 RESID 20 (I): ----- 0.557 ----- -0.283 2.402 -0.485 RESID 21 (C): ----- 0.468 ----- -3.684 16.458 -0.200 RESID 22 (A): ----- 0.299 ----- -0.116 0.190 0.545 RESID 23 (G): ----- ----- ----- 0.146 ----- 0.012 RESID 24 (T): ----- -0.083 ----- 0.734 0.359 -0.230 RESID 25 (I): ----- -0.221 ----- 0.521 -0.464 -0.470 RESID 26 (I): ----- -0.262 ----- -0.289 -0.762 -0.406 RESID 27 (T): ----- -0.208 ----- 0.491 -0.465 0.160 RESID 28 (A): ----- -0.147 ----- 1.068 -0.017 0.071 RESID 29 (C): ----- 0.400 ----- -2.600 14.897 0.158 RESID 30 (K): ----- 0.396 ----- -1.107 0.206 -0.326 RESID 31 (N): ----- 0.380 ----- -0.843 1.538 0.310 RESID 32 (C): ----- -0.081 ----- -3.303 6.702 -0.439 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 28 Average Difference: -0.064 +/- 0.284 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: 1.293 ppm Count: 26 Average Difference: 0.237 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 5.340 ppm Count: 24 Average Difference: -2.143 +/- 4.996 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 25 Average Difference: 0.052 +/- 0.370 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.632 0.021 RESID 2 (D): CA 54.278 54.278 54.575 -0.297 RESID 2 (D): CB 41.637 41.637 41.452 0.185 RESID 2 (D): H 8.656 8.656 8.469 0.187 RESID 3 (R): HA 4.246 4.246 4.488 -0.242 RESID 3 (R): CA 56.300 56.300 55.922 0.378 RESID 3 (R): CB 30.487 30.487 30.528 -0.041 RESID 3 (R): H 8.540 8.540 8.287 0.253 RESID 4 (G): CA 45.373 45.373 44.677 0.696 RESID 4 (G): H 8.504 8.504 8.743 -0.239 RESID 5 (W): HA 4.657 4.657 4.950 -0.293 RESID 5 (W): CA 57.200 57.200 56.080 1.120 RESID 5 (W): CB 29.618 29.618 31.004 -1.386 RESID 5 (W): H 7.943 7.943 7.656 0.287 RESID 6 (I): HA 4.009 4.009 4.436 -0.427 RESID 6 (I): CA 60.568 60.568 61.581 -1.014 RESID 6 (I): CB 39.279 39.279 37.238 2.041 RESID 6 (I): H 7.996 7.996 8.588 -0.592 RESID 12 (D): HA 4.520 4.520 4.713 -0.193 RESID 12 (D): CA 55.690 55.690 54.343 1.347 RESID 12 (D): CB 38.400 38.400 41.005 -2.605 RESID 12 (D): H 8.462 8.462 8.311 0.151 RESID 13 (C): HA 4.888 4.888 4.690 0.198 RESID 13 (C): CA 54.210 54.210 55.835 -1.625 RESID 13 (C): CB 38.039 38.039 26.274 11.765 RESID 13 (C): H 7.379 7.379 7.792 -0.413 RESID 14 (P): HA 4.376 4.376 4.520 -0.144 RESID 14 (P): CA 64.055 64.055 62.977 1.078 RESID 14 (P): CB 32.142 32.142 31.971 0.171 RESID 15 (N): HA 4.685 4.685 4.833 -0.148 RESID 15 (N): CA 53.645 53.645 53.349 0.296 RESID 15 (N): CB 38.632 38.632 38.464 0.168 RESID 15 (N): H 8.574 8.574 7.922 0.652 RESID 16 (V): HA 4.136 4.136 4.269 -0.133 RESID 16 (V): CA 62.669 62.669 62.943 -0.274 RESID 16 (V): CB 32.555 32.555 33.084 -0.529 RESID 16 (V): H 7.763 7.763 8.064 -0.301 RESID 17 (I): HA 4.186 4.186 4.478 -0.292 RESID 17 (I): CA 61.580 61.580 61.196 0.384 RESID 17 (I): CB 38.480 38.480 39.896 -1.416 RESID 17 (I): H 8.210 8.210 8.337 -0.127 RESID 18 (S): HA 4.486 4.486 4.172 0.314 RESID 18 (S): CA 58.520 58.520 60.419 -1.899 RESID 18 (S): CB 63.880 63.880 62.063 1.817 RESID 18 (S): H 8.318 8.318 9.067 -0.749 RESID 19 (S): HA 4.483 4.483 4.633 -0.150 RESID 19 (S): CA 59.080 59.080 58.633 0.447 RESID 19 (S): CB 63.710 63.710 63.671 0.039 RESID 19 (S): H 8.335 8.335 7.713 0.622 RESID 20 (I): HA 4.233 4.233 3.725 0.508 RESID 20 (I): CA 61.890 61.890 62.117 -0.227 RESID 20 (I): CB 38.500 38.500 37.847 0.652 RESID 20 (I): H 8.002 8.002 7.498 0.504 RESID 21 (C): HA 4.734 4.734 4.264 0.470 RESID 21 (C): CA 55.230 55.230 59.537 -4.307 RESID 21 (C): CB 40.945 40.945 26.970 13.975 RESID 21 (C): H 8.282 8.282 8.759 -0.477 RESID 22 (A): HA 4.391 4.391 4.001 0.390 RESID 22 (A): CA 52.899 52.899 52.329 0.570 RESID 22 (A): CB 19.346 19.346 18.666 0.680 RESID 22 (A): H 8.119 8.119 7.922 0.197 RESID 23 (G): CA 45.540 45.540 45.424 0.116 RESID 23 (G): H 8.417 8.417 8.434 -0.017 RESID 24 (T): HA 4.398 4.398 4.531 -0.133 RESID 24 (T): CA 61.740 61.740 60.917 0.823 RESID 24 (T): CB 69.900 69.900 70.416 -0.516 RESID 24 (T): H 8.081 8.081 7.958 0.123 RESID 25 (I): HA 4.278 4.278 4.377 -0.099 RESID 25 (I): CA 61.386 61.386 61.577 -0.191 RESID 25 (I): CB 38.489 38.489 36.080 2.409 RESID 25 (I): H 8.073 8.073 8.280 -0.207 RESID 26 (I): HA 4.240 4.240 4.298 -0.058 RESID 26 (I): CA 61.550 61.550 60.434 1.116 RESID 26 (I): CB 38.379 38.379 40.291 -1.912 RESID 26 (I): H 8.114 8.114 8.166 -0.052 RESID 27 (T): HA 4.186 4.186 4.132 0.054 RESID 27 (T): CA 62.850 62.850 64.624 -1.774 RESID 27 (T): CB 69.160 69.160 68.717 0.443 RESID 27 (T): H 7.873 7.873 8.281 -0.408 RESID 28 (A): HA 4.364 4.364 4.387 -0.023 RESID 28 (A): CA 52.828 52.828 52.836 -0.008 RESID 28 (A): CB 18.956 18.956 19.841 -0.885 RESID 28 (A): H 8.114 8.114 8.126 -0.012 RESID 29 (C): HA 4.635 4.635 4.594 0.041 RESID 29 (C): CA 56.230 56.230 58.083 -1.853 RESID 29 (C): CB 41.976 41.976 28.467 13.509 RESID 29 (C): H 8.008 8.008 7.897 0.111 RESID 30 (K): HA 4.371 4.371 4.015 0.356 RESID 30 (K): CA 56.500 56.500 57.671 -1.171 RESID 30 (K): CB 32.970 32.970 32.522 0.448 RESID 30 (K): H 8.311 8.311 8.622 -0.311 RESID 31 (N): HA 4.761 4.761 4.448 0.313 RESID 31 (N): CA 53.583 53.583 54.321 -0.738 RESID 31 (N): CB 39.178 39.178 38.089 1.089 RESID 31 (N): H 8.351 8.351 8.561 -0.210 RESID 32 (C): HA 4.515 4.515 4.631 -0.116 RESID 32 (C): CA 55.690 55.690 58.495 -2.805 RESID 32 (C): CB 34.190 34.190 24.996 9.194 RESID 32 (C): H 8.285 8.285 8.726 -0.441 N HA C CA CB H RESID 3 (R): ----- -0.242 ----- 0.378 -0.041 0.253 RESID 4 (G): ----- ----- ----- 0.696 ----- -0.239 RESID 5 (W): ----- -0.293 ----- 1.120 -1.386 0.287 RESID 6 (I): ----- -0.427 ----- -1.014 2.041 -0.592 RESID 12 (D): ----- -0.193 ----- 1.347 -2.605 0.151 RESID 13 (C): ----- 0.198 ----- -1.625 11.765 -0.413 RESID 14 (P): ----- -0.144 ----- 1.078 0.171 ----- RESID 15 (N): ----- -0.148 ----- 0.296 0.168 0.652 RESID 16 (V): ----- -0.133 ----- -0.274 -0.529 -0.301 RESID 17 (I): ----- -0.292 ----- 0.384 -1.416 -0.127 RESID 18 (S): ----- 0.314 ----- -1.899 1.817 -0.749 RESID 19 (S): ----- -0.150 ----- 0.447 0.039 0.622 RESID 20 (I): ----- 0.508 ----- -0.227 0.652 0.504 RESID 21 (C): ----- 0.470 ----- -4.307 13.975 -0.477 RESID 22 (A): ----- 0.390 ----- 0.570 0.680 0.197 RESID 23 (G): ----- ----- ----- 0.116 ----- -0.017 RESID 24 (T): ----- -0.133 ----- 0.823 -0.516 0.123 RESID 25 (I): ----- -0.099 ----- -0.191 2.409 -0.207 RESID 26 (I): ----- -0.058 ----- 1.116 -1.912 -0.052 RESID 27 (T): ----- 0.054 ----- -1.774 0.443 -0.408 RESID 28 (A): ----- -0.023 ----- -0.008 -0.885 -0.012 RESID 29 (C): ----- 0.041 ----- -1.853 13.509 0.111 RESID 30 (K): ----- 0.356 ----- -1.171 0.448 -0.311 RESID 31 (N): ----- 0.313 ----- -0.738 1.089 -0.210 RESID 32 (C): ----- -0.116 ----- -2.805 9.194 -0.441 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 28 Average Difference: -0.008 +/- 0.250 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: 1.387 ppm Count: 26 Average Difference: 0.377 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 5.133 ppm Count: 24 Average Difference: -2.054 +/- 4.805 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 25 Average Difference: 0.059 +/- 0.369 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.497 0.156 RESID 2 (D): CA 54.278 54.278 54.437 -0.159 RESID 2 (D): CB 41.637 41.637 41.633 0.004 RESID 2 (D): H 8.656 8.656 8.226 0.430 RESID 3 (R): HA 4.246 4.246 4.626 -0.380 RESID 3 (R): CA 56.300 56.300 56.035 0.265 RESID 3 (R): CB 30.487 30.487 30.546 -0.059 RESID 3 (R): H 8.540 8.540 8.537 0.003 RESID 4 (G): CA 45.373 45.373 45.566 -0.193 RESID 4 (G): H 8.504 8.504 8.842 -0.338 RESID 5 (W): HA 4.657 4.657 4.749 -0.092 RESID 5 (W): CA 57.200 57.200 55.486 1.714 RESID 5 (W): CB 29.618 29.618 30.145 -0.527 RESID 5 (W): H 7.943 7.943 7.866 0.077 RESID 6 (I): HA 4.009 4.009 4.122 -0.113 RESID 6 (I): CA 60.568 60.568 61.110 -0.542 RESID 6 (I): CB 39.279 39.279 38.408 0.871 RESID 6 (I): H 7.996 7.996 8.341 -0.345 RESID 12 (D): HA 4.520 4.520 4.676 -0.156 RESID 12 (D): CA 55.690 55.690 53.619 2.071 RESID 12 (D): CB 38.400 38.400 41.165 -2.765 RESID 12 (D): H 8.462 8.462 8.119 0.343 RESID 13 (C): HA 4.888 4.888 4.651 0.237 RESID 13 (C): CA 54.210 54.210 56.017 -1.807 RESID 13 (C): CB 38.039 38.039 26.450 11.589 RESID 13 (C): H 7.379 7.379 7.787 -0.408 RESID 14 (P): HA 4.376 4.376 4.339 0.037 RESID 14 (P): CA 64.055 64.055 64.666 -0.611 RESID 14 (P): CB 32.142 32.142 31.971 0.171 RESID 15 (N): HA 4.685 4.685 4.742 -0.057 RESID 15 (N): CA 53.645 53.645 52.390 1.255 RESID 15 (N): CB 38.632 38.632 39.735 -1.103 RESID 15 (N): H 8.574 8.574 8.013 0.561 RESID 16 (V): HA 4.136 4.136 3.779 0.357 RESID 16 (V): CA 62.669 62.669 63.616 -0.947 RESID 16 (V): CB 32.555 32.555 32.205 0.350 RESID 16 (V): H 7.763 7.763 7.481 0.282 RESID 17 (I): HA 4.186 4.186 4.482 -0.296 RESID 17 (I): CA 61.580 61.580 59.592 1.988 RESID 17 (I): CB 38.480 38.480 39.641 -1.161 RESID 17 (I): H 8.210 8.210 8.145 0.065 RESID 18 (S): HA 4.486 4.486 4.207 0.279 RESID 18 (S): CA 58.520 58.520 58.715 -0.195 RESID 18 (S): CB 63.880 63.880 63.445 0.435 RESID 18 (S): H 8.318 8.318 8.293 0.025 RESID 19 (S): HA 4.483 4.483 4.340 0.143 RESID 19 (S): CA 59.080 59.080 60.322 -1.242 RESID 19 (S): CB 63.710 63.710 63.471 0.239 RESID 19 (S): H 8.335 8.335 8.515 -0.180 RESID 20 (I): HA 4.233 4.233 4.331 -0.098 RESID 20 (I): CA 61.890 61.890 59.599 2.291 RESID 20 (I): CB 38.500 38.500 40.478 -1.978 RESID 20 (I): H 8.002 8.002 7.368 0.634 RESID 21 (C): HA 4.734 4.734 4.775 -0.041 RESID 21 (C): CA 55.230 55.230 57.553 -2.323 RESID 21 (C): CB 40.945 40.945 26.119 14.826 RESID 21 (C): H 8.282 8.282 8.183 0.099 RESID 22 (A): HA 4.391 4.391 4.719 -0.328 RESID 22 (A): CA 52.899 52.899 50.977 1.923 RESID 22 (A): CB 19.346 19.346 20.526 -1.180 RESID 22 (A): H 8.119 8.119 7.210 0.909 RESID 23 (G): CA 45.540 45.540 45.594 -0.054 RESID 23 (G): H 8.417 8.417 8.590 -0.173 RESID 24 (T): HA 4.398 4.398 4.824 -0.425 RESID 24 (T): CA 61.740 61.740 61.064 0.676 RESID 24 (T): CB 69.900 69.900 69.132 0.768 RESID 24 (T): H 8.081 8.081 7.940 0.141 RESID 25 (I): HA 4.278 4.278 4.263 0.015 RESID 25 (I): CA 61.386 61.386 60.910 0.476 RESID 25 (I): CB 38.489 38.489 38.476 0.013 RESID 25 (I): H 8.073 8.073 7.811 0.262 RESID 26 (I): HA 4.240 4.240 3.875 0.365 RESID 26 (I): CA 61.550 61.550 62.570 -1.020 RESID 26 (I): CB 38.379 38.379 37.453 0.926 RESID 26 (I): H 8.114 8.114 7.922 0.192 RESID 27 (T): HA 4.186 4.186 4.437 -0.251 RESID 27 (T): CA 62.850 62.850 62.849 0.001 RESID 27 (T): CB 69.160 69.160 69.708 -0.548 RESID 27 (T): H 7.873 7.873 8.280 -0.407 RESID 28 (A): HA 4.364 4.364 4.571 -0.207 RESID 28 (A): CA 52.828 52.828 51.987 0.841 RESID 28 (A): CB 18.956 18.956 19.612 -0.656 RESID 28 (A): H 8.114 8.114 8.153 -0.039 RESID 29 (C): HA 4.635 4.635 4.249 0.386 RESID 29 (C): CA 56.230 56.230 58.829 -2.599 RESID 29 (C): CB 41.976 41.976 25.078 16.898 RESID 29 (C): H 8.008 8.008 8.118 -0.110 RESID 30 (K): HA 4.371 4.371 4.174 0.197 RESID 30 (K): CA 56.500 56.500 57.353 -0.853 RESID 30 (K): CB 32.970 32.970 32.865 0.104 RESID 30 (K): H 8.311 8.311 8.292 0.019 RESID 31 (N): HA 4.761 4.761 4.909 -0.148 RESID 31 (N): CA 53.583 53.583 52.407 1.176 RESID 31 (N): CB 39.178 39.178 39.649 -0.471 RESID 31 (N): H 8.351 8.351 8.095 0.256 RESID 32 (C): HA 4.515 4.515 4.711 -0.196 RESID 32 (C): CA 55.690 55.690 58.249 -2.559 RESID 32 (C): CB 34.190 34.190 28.096 6.094 RESID 32 (C): H 8.285 8.285 8.734 -0.449 N HA C CA CB H RESID 3 (R): ----- -0.380 ----- 0.265 -0.059 0.003 RESID 4 (G): ----- ----- ----- -0.193 ----- -0.338 RESID 5 (W): ----- -0.092 ----- 1.714 -0.527 0.077 RESID 6 (I): ----- -0.113 ----- -0.542 0.871 -0.345 RESID 12 (D): ----- -0.156 ----- 2.071 -2.765 0.343 RESID 13 (C): ----- 0.237 ----- -1.807 11.589 -0.408 RESID 14 (P): ----- 0.037 ----- -0.611 0.171 ----- RESID 15 (N): ----- -0.057 ----- 1.255 -1.103 0.561 RESID 16 (V): ----- 0.357 ----- -0.947 0.350 0.282 RESID 17 (I): ----- -0.296 ----- 1.988 -1.161 0.065 RESID 18 (S): ----- 0.279 ----- -0.195 0.435 0.025 RESID 19 (S): ----- 0.143 ----- -1.242 0.239 -0.180 RESID 20 (I): ----- -0.098 ----- 2.291 -1.978 0.634 RESID 21 (C): ----- -0.041 ----- -2.323 14.826 0.099 RESID 22 (A): ----- -0.328 ----- 1.923 -1.180 0.909 RESID 23 (G): ----- ----- ----- -0.054 ----- -0.173 RESID 24 (T): ----- -0.425 ----- 0.676 0.768 0.141 RESID 25 (I): ----- 0.015 ----- 0.476 0.013 0.262 RESID 26 (I): ----- 0.365 ----- -1.020 0.926 0.192 RESID 27 (T): ----- -0.251 ----- 0.001 -0.548 -0.407 RESID 28 (A): ----- -0.207 ----- 0.841 -0.656 -0.039 RESID 29 (C): ----- 0.386 ----- -2.599 16.898 -0.110 RESID 30 (K): ----- 0.197 ----- -0.853 0.104 0.019 RESID 31 (N): ----- -0.148 ----- 1.176 -0.471 0.256 RESID 32 (C): ----- -0.196 ----- -2.559 6.094 -0.449 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 28 Average Difference: 0.033 +/- 0.226 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: 1.407 ppm Count: 26 Average Difference: 0.016 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 5.386 ppm Count: 24 Average Difference: -1.785 +/- 5.191 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 25 Average Difference: -0.074 +/- 0.344 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.489 0.164 RESID 2 (D): CA 54.278 54.278 54.321 -0.043 RESID 2 (D): CB 41.637 41.637 41.846 -0.208 RESID 2 (D): H 8.656 8.656 8.316 0.340 RESID 3 (R): HA 4.246 4.246 4.366 -0.120 RESID 3 (R): CA 56.300 56.300 56.119 0.181 RESID 3 (R): CB 30.487 30.487 31.132 -0.645 RESID 3 (R): H 8.540 8.540 8.475 0.065 RESID 4 (G): CA 45.373 45.373 44.836 0.537 RESID 4 (G): H 8.504 8.504 8.615 -0.111 RESID 5 (W): HA 4.657 4.657 4.850 -0.193 RESID 5 (W): CA 57.200 57.200 56.660 0.540 RESID 5 (W): CB 29.618 29.618 31.844 -2.226 RESID 5 (W): H 7.943 7.943 8.208 -0.265 RESID 6 (I): HA 4.009 4.009 3.939 0.070 RESID 6 (I): CA 60.568 60.568 62.522 -1.954 RESID 6 (I): CB 39.279 39.279 37.951 1.328 RESID 6 (I): H 7.996 7.996 8.079 -0.083 RESID 12 (D): HA 4.520 4.520 4.767 -0.247 RESID 12 (D): CA 55.690 55.690 54.219 1.471 RESID 12 (D): CB 38.400 38.400 41.004 -2.604 RESID 12 (D): H 8.462 8.462 8.207 0.255 RESID 13 (C): HA 4.888 4.888 4.749 0.139 RESID 13 (C): CA 54.210 54.210 55.140 -0.930 RESID 13 (C): CB 38.039 38.039 26.965 11.074 RESID 13 (C): H 7.379 7.379 7.767 -0.388 RESID 14 (P): HA 4.376 4.376 4.505 -0.129 RESID 14 (P): CA 64.055 64.055 63.318 0.737 RESID 14 (P): CB 32.142 32.142 32.231 -0.089 RESID 15 (N): HA 4.685 4.685 4.739 -0.054 RESID 15 (N): CA 53.645 53.645 53.151 0.494 RESID 15 (N): CB 38.632 38.632 37.416 1.216 RESID 15 (N): H 8.574 8.574 8.366 0.208 RESID 16 (V): HA 4.136 4.136 4.175 -0.039 RESID 16 (V): CA 62.669 62.669 62.550 0.119 RESID 16 (V): CB 32.555 32.555 32.334 0.221 RESID 16 (V): H 7.763 7.763 7.678 0.085 RESID 17 (I): HA 4.186 4.186 4.572 -0.386 RESID 17 (I): CA 61.580 61.580 61.549 0.031 RESID 17 (I): CB 38.480 38.480 39.516 -1.036 RESID 17 (I): H 8.210 8.210 8.025 0.185 RESID 18 (S): HA 4.486 4.486 4.463 0.023 RESID 18 (S): CA 58.520 58.520 58.388 0.132 RESID 18 (S): CB 63.880 63.880 63.082 0.798 RESID 18 (S): H 8.318 8.318 8.650 -0.332 RESID 19 (S): HA 4.483 4.483 4.686 -0.203 RESID 19 (S): CA 59.080 59.080 58.367 0.713 RESID 19 (S): CB 63.710 63.710 64.323 -0.613 RESID 19 (S): H 8.335 8.335 8.450 -0.115 RESID 20 (I): HA 4.233 4.233 4.334 -0.101 RESID 20 (I): CA 61.890 61.890 61.059 0.830 RESID 20 (I): CB 38.500 38.500 41.014 -2.514 RESID 20 (I): H 8.002 8.002 7.566 0.436 RESID 21 (C): HA 4.734 4.734 4.772 -0.038 RESID 21 (C): CA 55.230 55.230 56.596 -1.366 RESID 21 (C): CB 40.945 40.945 24.974 15.971 RESID 21 (C): H 8.282 8.282 8.957 -0.675 RESID 22 (A): HA 4.391 4.391 4.063 0.328 RESID 22 (A): CA 52.899 52.899 53.284 -0.385 RESID 22 (A): CB 19.346 19.346 18.817 0.529 RESID 22 (A): H 8.119 8.119 8.341 -0.221 RESID 23 (G): CA 45.540 45.540 44.812 0.728 RESID 23 (G): H 8.417 8.417 8.061 0.356 RESID 24 (T): HA 4.398 4.398 3.942 0.456 RESID 24 (T): CA 61.740 61.740 63.016 -1.276 RESID 24 (T): CB 69.900 69.900 68.549 1.351 RESID 24 (T): H 8.081 8.081 8.043 0.038 RESID 25 (I): HA 4.278 4.278 3.991 0.287 RESID 25 (I): CA 61.386 61.386 61.686 -0.300 RESID 25 (I): CB 38.489 38.489 36.616 1.873 RESID 25 (I): H 8.073 8.073 8.449 -0.376 RESID 26 (I): HA 4.240 4.240 3.944 0.296 RESID 26 (I): CA 61.550 61.550 63.495 -1.945 RESID 26 (I): CB 38.379 38.379 38.829 -0.450 RESID 26 (I): H 8.114 8.114 8.438 -0.324 RESID 27 (T): HA 4.186 4.186 4.330 -0.144 RESID 27 (T): CA 62.850 62.850 63.188 -0.338 RESID 27 (T): CB 69.160 69.160 69.463 -0.303 RESID 27 (T): H 7.873 7.873 8.408 -0.535 RESID 28 (A): HA 4.364 4.364 4.577 -0.213 RESID 28 (A): CA 52.828 52.828 52.300 0.528 RESID 28 (A): CB 18.956 18.956 19.496 -0.540 RESID 28 (A): H 8.114 8.114 8.526 -0.412 RESID 29 (C): HA 4.635 4.635 4.791 -0.156 RESID 29 (C): CA 56.230 56.230 57.686 -1.456 RESID 29 (C): CB 41.976 41.976 28.728 13.248 RESID 29 (C): H 8.008 8.008 7.533 0.475 RESID 30 (K): HA 4.371 4.371 4.349 0.022 RESID 30 (K): CA 56.500 56.500 56.287 0.213 RESID 30 (K): CB 32.970 32.970 31.810 1.160 RESID 30 (K): H 8.311 8.311 8.191 0.120 RESID 31 (N): HA 4.761 4.761 4.712 0.049 RESID 31 (N): CA 53.583 53.583 53.844 -0.261 RESID 31 (N): CB 39.178 39.178 39.437 -0.259 RESID 31 (N): H 8.351 8.351 7.470 0.881 RESID 32 (C): HA 4.515 4.515 4.449 0.066 RESID 32 (C): CA 55.690 55.690 59.521 -3.831 RESID 32 (C): CB 34.190 34.190 26.858 7.332 RESID 32 (C): H 8.285 8.285 8.711 -0.426 N HA C CA CB H RESID 3 (R): ----- -0.120 ----- 0.181 -0.645 0.065 RESID 4 (G): ----- ----- ----- 0.537 ----- -0.111 RESID 5 (W): ----- -0.193 ----- 0.540 -2.226 -0.265 RESID 6 (I): ----- 0.070 ----- -1.954 1.328 -0.083 RESID 12 (D): ----- -0.247 ----- 1.471 -2.604 0.255 RESID 13 (C): ----- 0.139 ----- -0.930 11.074 -0.388 RESID 14 (P): ----- -0.129 ----- 0.737 -0.089 ----- RESID 15 (N): ----- -0.054 ----- 0.494 1.216 0.208 RESID 16 (V): ----- -0.039 ----- 0.119 0.221 0.085 RESID 17 (I): ----- -0.386 ----- 0.031 -1.036 0.185 RESID 18 (S): ----- 0.023 ----- 0.132 0.798 -0.332 RESID 19 (S): ----- -0.203 ----- 0.713 -0.613 -0.115 RESID 20 (I): ----- -0.101 ----- 0.830 -2.514 0.436 RESID 21 (C): ----- -0.038 ----- -1.366 15.971 -0.675 RESID 22 (A): ----- 0.328 ----- -0.385 0.529 -0.221 RESID 23 (G): ----- ----- ----- 0.728 ----- 0.356 RESID 24 (T): ----- 0.456 ----- -1.276 1.351 0.038 RESID 25 (I): ----- 0.287 ----- -0.300 1.873 -0.376 RESID 26 (I): ----- 0.296 ----- -1.945 -0.450 -0.324 RESID 27 (T): ----- -0.144 ----- -0.338 -0.303 -0.535 RESID 28 (A): ----- -0.213 ----- 0.528 -0.540 -0.412 RESID 29 (C): ----- -0.156 ----- -1.456 13.248 0.475 RESID 30 (K): ----- 0.022 ----- 0.213 1.160 0.120 RESID 31 (N): ----- 0.049 ----- -0.261 -0.259 0.881 RESID 32 (C): ----- 0.066 ----- -3.831 7.332 -0.426 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 28 Average Difference: -0.003 +/- 0.197 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: 1.157 ppm Count: 26 Average Difference: 0.263 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 5.158 ppm Count: 24 Average Difference: -1.859 +/- 4.915 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 25 Average Difference: 0.033 +/- 0.372 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.779 -0.126 RESID 2 (D): CA 54.278 54.278 53.940 0.338 RESID 2 (D): CB 41.637 41.637 41.152 0.485 RESID 2 (D): H 8.656 8.656 8.584 0.072 RESID 3 (R): HA 4.246 4.246 4.021 0.225 RESID 3 (R): CA 56.300 56.300 56.612 -0.312 RESID 3 (R): CB 30.487 30.487 29.897 0.590 RESID 3 (R): H 8.540 8.540 8.442 0.098 RESID 4 (G): CA 45.373 45.373 44.460 0.913 RESID 4 (G): H 8.504 8.504 8.217 0.287 RESID 5 (W): HA 4.657 4.657 4.963 -0.306 RESID 5 (W): CA 57.200 57.200 57.451 -0.251 RESID 5 (W): CB 29.618 29.618 30.425 -0.808 RESID 5 (W): H 7.943 7.943 8.148 -0.205 RESID 6 (I): HA 4.009 4.009 3.941 0.068 RESID 6 (I): CA 60.568 60.568 62.611 -2.043 RESID 6 (I): CB 39.279 39.279 37.964 1.315 RESID 6 (I): H 7.996 7.996 7.816 0.180 RESID 12 (D): HA 4.520 4.520 4.739 -0.219 RESID 12 (D): CA 55.690 55.690 53.778 1.912 RESID 12 (D): CB 38.400 38.400 41.004 -2.604 RESID 12 (D): H 8.462 8.462 8.235 0.227 RESID 13 (C): HA 4.888 4.888 4.416 0.472 RESID 13 (C): CA 54.210 54.210 57.141 -2.931 RESID 13 (C): CB 38.039 38.039 26.448 11.591 RESID 13 (C): H 7.379 7.379 7.942 -0.563 RESID 14 (P): HA 4.376 4.376 4.319 0.057 RESID 14 (P): CA 64.055 64.055 64.397 -0.342 RESID 14 (P): CB 32.142 32.142 32.003 0.139 RESID 15 (N): HA 4.685 4.685 4.753 -0.068 RESID 15 (N): CA 53.645 53.645 53.366 0.279 RESID 15 (N): CB 38.632 38.632 40.451 -1.819 RESID 15 (N): H 8.574 8.574 7.765 0.809 RESID 16 (V): HA 4.136 4.136 4.389 -0.253 RESID 16 (V): CA 62.669 62.669 61.335 1.334 RESID 16 (V): CB 32.555 32.555 31.875 0.680 RESID 16 (V): H 7.763 7.763 8.554 -0.791 RESID 17 (I): HA 4.186 4.186 3.788 0.398 RESID 17 (I): CA 61.580 61.580 62.244 -0.664 RESID 17 (I): CB 38.480 38.480 37.356 1.124 RESID 17 (I): H 8.210 8.210 7.581 0.629 RESID 18 (S): HA 4.486 4.486 4.231 0.255 RESID 18 (S): CA 58.520 58.520 59.968 -1.448 RESID 18 (S): CB 63.880 63.880 63.700 0.180 RESID 18 (S): H 8.318 8.318 8.818 -0.500 RESID 19 (S): HA 4.483 4.483 4.456 0.027 RESID 19 (S): CA 59.080 59.080 57.976 1.104 RESID 19 (S): CB 63.710 63.710 61.602 2.107 RESID 19 (S): H 8.335 8.335 8.191 0.144 RESID 20 (I): HA 4.233 4.233 3.734 0.499 RESID 20 (I): CA 61.890 61.890 62.394 -0.504 RESID 20 (I): CB 38.500 38.500 37.645 0.855 RESID 20 (I): H 8.002 8.002 8.246 -0.244 RESID 21 (C): HA 4.734 4.734 4.703 0.031 RESID 21 (C): CA 55.230 55.230 59.489 -4.259 RESID 21 (C): CB 40.945 40.945 25.970 14.975 RESID 21 (C): H 8.282 8.282 8.701 -0.419 RESID 22 (A): HA 4.391 4.391 4.385 0.006 RESID 22 (A): CA 52.899 52.899 51.634 1.265 RESID 22 (A): CB 19.346 19.346 19.772 -0.426 RESID 22 (A): H 8.119 8.119 7.300 0.819 RESID 23 (G): CA 45.540 45.540 45.372 0.168 RESID 23 (G): H 8.417 8.417 8.420 -0.003 RESID 24 (T): HA 4.398 4.398 4.558 -0.160 RESID 24 (T): CA 61.740 61.740 60.694 1.046 RESID 24 (T): CB 69.900 69.900 70.556 -0.656 RESID 24 (T): H 8.081 8.081 8.027 0.054 RESID 25 (I): HA 4.278 4.278 4.100 0.178 RESID 25 (I): CA 61.386 61.386 61.734 -0.348 RESID 25 (I): CB 38.489 38.489 37.926 0.563 RESID 25 (I): H 8.073 8.073 8.295 -0.222 RESID 26 (I): HA 4.240 4.240 4.230 0.010 RESID 26 (I): CA 61.550 61.550 61.186 0.364 RESID 26 (I): CB 38.379 38.379 39.142 -0.763 RESID 26 (I): H 8.114 8.114 7.750 0.364 RESID 27 (T): HA 4.186 4.186 4.325 -0.139 RESID 27 (T): CA 62.850 62.850 63.779 -0.929 RESID 27 (T): CB 69.160 69.160 67.149 2.011 RESID 27 (T): H 7.873 7.873 8.737 -0.864 RESID 28 (A): HA 4.364 4.364 4.443 -0.079 RESID 28 (A): CA 52.828 52.828 51.754 1.074 RESID 28 (A): CB 18.956 18.956 20.018 -1.062 RESID 28 (A): H 8.114 8.114 8.508 -0.394 RESID 29 (C): HA 4.635 4.635 4.175 0.460 RESID 29 (C): CA 56.230 56.230 58.636 -2.406 RESID 29 (C): CB 41.976 41.976 26.978 14.998 RESID 29 (C): H 8.008 8.008 8.161 -0.152 RESID 30 (K): HA 4.371 4.371 4.165 0.206 RESID 30 (K): CA 56.500 56.500 58.819 -2.319 RESID 30 (K): CB 32.970 32.970 32.327 0.643 RESID 30 (K): H 8.311 8.311 8.880 -0.569 RESID 31 (N): HA 4.761 4.761 4.355 0.406 RESID 31 (N): CA 53.583 53.583 54.493 -0.910 RESID 31 (N): CB 39.178 39.178 37.809 1.369 RESID 31 (N): H 8.351 8.351 8.284 0.067 RESID 32 (C): HA 4.515 4.515 4.357 0.158 RESID 32 (C): CA 55.690 55.690 60.386 -4.696 RESID 32 (C): CB 34.190 34.190 27.246 6.944 RESID 32 (C): H 8.285 8.285 8.713 -0.428 N HA C CA CB H RESID 3 (R): ----- 0.225 ----- -0.312 0.590 0.098 RESID 4 (G): ----- ----- ----- 0.913 ----- 0.287 RESID 5 (W): ----- -0.306 ----- -0.251 -0.808 -0.205 RESID 6 (I): ----- 0.068 ----- -2.043 1.315 0.180 RESID 12 (D): ----- -0.219 ----- 1.912 -2.604 0.227 RESID 13 (C): ----- 0.472 ----- -2.931 11.591 -0.563 RESID 14 (P): ----- 0.057 ----- -0.342 0.139 ----- RESID 15 (N): ----- -0.068 ----- 0.279 -1.819 0.809 RESID 16 (V): ----- -0.253 ----- 1.334 0.680 -0.791 RESID 17 (I): ----- 0.398 ----- -0.664 1.124 0.629 RESID 18 (S): ----- 0.255 ----- -1.448 0.180 -0.500 RESID 19 (S): ----- 0.027 ----- 1.104 2.107 0.144 RESID 20 (I): ----- 0.499 ----- -0.504 0.855 -0.244 RESID 21 (C): ----- 0.031 ----- -4.259 14.975 -0.419 RESID 22 (A): ----- 0.006 ----- 1.265 -0.426 0.819 RESID 23 (G): ----- ----- ----- 0.168 ----- -0.003 RESID 24 (T): ----- -0.160 ----- 1.046 -0.656 0.054 RESID 25 (I): ----- 0.178 ----- -0.348 0.563 -0.222 RESID 26 (I): ----- 0.010 ----- 0.364 -0.763 0.364 RESID 27 (T): ----- -0.139 ----- -0.929 2.011 -0.864 RESID 28 (A): ----- -0.079 ----- 1.074 -1.062 -0.394 RESID 29 (C): ----- 0.460 ----- -2.406 14.998 -0.152 RESID 30 (K): ----- 0.206 ----- -2.319 0.643 -0.569 RESID 31 (N): ----- 0.406 ----- -0.910 1.369 0.067 RESID 32 (C): ----- 0.158 ----- -4.696 6.944 -0.428 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 28 Average Difference: -0.067 +/- 0.233 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: 1.762 ppm Count: 26 Average Difference: 0.560 +/- 1.703 ppm DATA CS_STAT_INFO CB RMS: 5.247 ppm Count: 24 Average Difference: -2.185 +/- 4.873 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 25 Average Difference: 0.064 +/- 0.452 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.714 -0.061 RESID 2 (D): CA 54.278 54.278 53.547 0.731 RESID 2 (D): CB 41.637 41.637 41.397 0.240 RESID 2 (D): H 8.656 8.656 8.212 0.444 RESID 3 (R): HA 4.246 4.246 4.181 0.065 RESID 3 (R): CA 56.300 56.300 56.209 0.091 RESID 3 (R): CB 30.487 30.487 30.193 0.294 RESID 3 (R): H 8.540 8.540 8.664 -0.124 RESID 4 (G): CA 45.373 45.373 45.170 0.203 RESID 4 (G): H 8.504 8.504 8.483 0.021 RESID 5 (W): HA 4.657 4.657 4.954 -0.297 RESID 5 (W): CA 57.200 57.200 56.142 1.058 RESID 5 (W): CB 29.618 29.618 29.799 -0.181 RESID 5 (W): H 7.943 7.943 8.051 -0.108 RESID 6 (I): HA 4.009 4.009 4.668 -0.659 RESID 6 (I): CA 60.568 60.568 60.755 -0.187 RESID 6 (I): CB 39.279 39.279 40.395 -1.116 RESID 6 (I): H 7.996 7.996 8.478 -0.482 RESID 12 (D): HA 4.520 4.520 4.653 -0.133 RESID 12 (D): CA 55.690 55.690 53.652 2.038 RESID 12 (D): CB 38.400 38.400 40.561 -2.161 RESID 12 (D): H 8.462 8.462 8.210 0.252 RESID 13 (C): HA 4.888 4.888 4.425 0.463 RESID 13 (C): CA 54.210 54.210 57.840 -3.630 RESID 13 (C): CB 38.039 38.039 27.348 10.691 RESID 13 (C): H 7.379 7.379 7.999 -0.620 RESID 14 (P): HA 4.376 4.376 4.385 -0.009 RESID 14 (P): CA 64.055 64.055 62.589 1.466 RESID 14 (P): CB 32.142 32.142 29.781 2.361 RESID 15 (N): HA 4.685 4.685 4.425 0.260 RESID 15 (N): CA 53.645 53.645 54.283 -0.638 RESID 15 (N): CB 38.632 38.632 38.999 -0.367 RESID 15 (N): H 8.574 8.574 8.169 0.405 RESID 16 (V): HA 4.136 4.136 4.265 -0.129 RESID 16 (V): CA 62.669 62.669 62.648 0.021 RESID 16 (V): CB 32.555 32.555 32.282 0.273 RESID 16 (V): H 7.763 7.763 8.481 -0.718 RESID 17 (I): HA 4.186 4.186 4.218 -0.032 RESID 17 (I): CA 61.580 61.580 61.229 0.351 RESID 17 (I): CB 38.480 38.480 38.407 0.073 RESID 17 (I): H 8.210 8.210 8.166 0.044 RESID 18 (S): HA 4.486 4.486 4.483 0.003 RESID 18 (S): CA 58.520 58.520 59.729 -1.209 RESID 18 (S): CB 63.880 63.880 63.274 0.606 RESID 18 (S): H 8.318 8.318 8.244 0.074 RESID 19 (S): HA 4.483 4.483 4.529 -0.046 RESID 19 (S): CA 59.080 59.080 58.468 0.612 RESID 19 (S): CB 63.710 63.710 63.751 -0.041 RESID 19 (S): H 8.335 8.335 8.060 0.275 RESID 20 (I): HA 4.233 4.233 3.719 0.514 RESID 20 (I): CA 61.890 61.890 61.372 0.518 RESID 20 (I): CB 38.500 38.500 38.575 -0.075 RESID 20 (I): H 8.002 8.002 7.956 0.046 RESID 21 (C): HA 4.734 4.734 4.302 0.432 RESID 21 (C): CA 55.230 55.230 59.638 -4.408 RESID 21 (C): CB 40.945 40.945 26.525 14.420 RESID 21 (C): H 8.282 8.282 8.720 -0.438 RESID 22 (A): HA 4.391 4.391 4.307 0.084 RESID 22 (A): CA 52.899 52.899 52.330 0.569 RESID 22 (A): CB 19.346 19.346 19.511 -0.165 RESID 22 (A): H 8.119 8.119 7.594 0.525 RESID 23 (G): CA 45.540 45.540 44.789 0.751 RESID 23 (G): H 8.417 8.417 8.191 0.226 RESID 24 (T): HA 4.398 4.398 4.013 0.385 RESID 24 (T): CA 61.740 61.740 63.130 -1.390 RESID 24 (T): CB 69.900 69.900 68.546 1.354 RESID 24 (T): H 8.081 8.081 7.871 0.210 RESID 25 (I): HA 4.278 4.278 4.330 -0.052 RESID 25 (I): CA 61.386 61.386 61.561 -0.175 RESID 25 (I): CB 38.489 38.489 38.240 0.249 RESID 25 (I): H 8.073 8.073 8.112 -0.039 RESID 26 (I): HA 4.240 4.240 4.495 -0.255 RESID 26 (I): CA 61.550 61.550 61.596 -0.046 RESID 26 (I): CB 38.379 38.379 38.794 -0.415 RESID 26 (I): H 8.114 8.114 8.055 0.059 RESID 27 (T): HA 4.186 4.186 4.774 -0.588 RESID 27 (T): CA 62.850 62.850 61.740 1.110 RESID 27 (T): CB 69.160 69.160 71.684 -2.524 RESID 27 (T): H 7.873 7.873 8.161 -0.288 RESID 28 (A): HA 4.364 4.364 4.473 -0.109 RESID 28 (A): CA 52.828 52.828 52.680 0.148 RESID 28 (A): CB 18.956 18.956 19.832 -0.877 RESID 28 (A): H 8.114 8.114 8.102 0.012 RESID 29 (C): HA 4.635 4.635 4.782 -0.147 RESID 29 (C): CA 56.230 56.230 58.327 -2.097 RESID 29 (C): CB 41.976 41.976 26.934 15.042 RESID 29 (C): H 8.008 8.008 8.084 -0.076 RESID 30 (K): HA 4.371 4.371 4.438 -0.067 RESID 30 (K): CA 56.500 56.500 57.960 -1.460 RESID 30 (K): CB 32.970 32.970 33.193 -0.223 RESID 30 (K): H 8.311 8.311 8.195 0.116 RESID 31 (N): HA 4.761 4.761 4.847 -0.086 RESID 31 (N): CA 53.583 53.583 52.207 1.376 RESID 31 (N): CB 39.178 39.178 40.334 -1.156 RESID 31 (N): H 8.351 8.351 7.762 0.589 RESID 32 (C): HA 4.515 4.515 4.630 -0.115 RESID 32 (C): CA 55.690 55.690 58.994 -3.304 RESID 32 (C): CB 34.190 34.190 27.645 6.545 RESID 32 (C): H 8.285 8.285 8.511 -0.226 N HA C CA CB H RESID 3 (R): ----- 0.065 ----- 0.091 0.294 -0.124 RESID 4 (G): ----- ----- ----- 0.203 ----- 0.021 RESID 5 (W): ----- -0.297 ----- 1.058 -0.181 -0.108 RESID 6 (I): ----- -0.659 ----- -0.187 -1.116 -0.482 RESID 12 (D): ----- -0.133 ----- 2.038 -2.161 0.252 RESID 13 (C): ----- 0.463 ----- -3.630 10.691 -0.620 RESID 14 (P): ----- -0.009 ----- 1.466 2.361 ----- RESID 15 (N): ----- 0.260 ----- -0.638 -0.367 0.405 RESID 16 (V): ----- -0.129 ----- 0.021 0.273 -0.718 RESID 17 (I): ----- -0.032 ----- 0.351 0.073 0.044 RESID 18 (S): ----- 0.003 ----- -1.209 0.606 0.074 RESID 19 (S): ----- -0.046 ----- 0.612 -0.041 0.275 RESID 20 (I): ----- 0.514 ----- 0.518 -0.075 0.046 RESID 21 (C): ----- 0.432 ----- -4.408 14.420 -0.438 RESID 22 (A): ----- 0.084 ----- 0.569 -0.165 0.525 RESID 23 (G): ----- ----- ----- 0.751 ----- 0.226 RESID 24 (T): ----- 0.385 ----- -1.390 1.354 0.210 RESID 25 (I): ----- -0.052 ----- -0.175 0.249 -0.039 RESID 26 (I): ----- -0.255 ----- -0.046 -0.415 0.059 RESID 27 (T): ----- -0.588 ----- 1.110 -2.524 -0.288 RESID 28 (A): ----- -0.109 ----- 0.148 -0.877 0.012 RESID 29 (C): ----- -0.147 ----- -2.097 15.042 -0.076 RESID 30 (K): ----- -0.067 ----- -1.460 -0.223 0.116 RESID 31 (N): ----- -0.086 ----- 1.376 -1.156 0.589 RESID 32 (C): ----- -0.115 ----- -3.304 6.545 -0.226 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 28 Average Difference: 0.020 +/- 0.267 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: 1.602 ppm Count: 26 Average Difference: 0.289 +/- 1.607 ppm DATA CS_STAT_INFO CB RMS: 5.059 ppm Count: 24 Average Difference: -1.785 +/- 4.835 ppm DATA CS_STAT_INFO HN RMS: 0.331 ppm Count: 25 Average Difference: -0.007 +/- 0.338 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 5.359 -0.706 RESID 2 (D): CA 54.278 54.278 53.821 0.457 RESID 2 (D): CB 41.637 41.637 42.303 -0.666 RESID 2 (D): H 8.656 8.656 8.981 -0.325 RESID 3 (R): HA 4.246 4.246 5.181 -0.935 RESID 3 (R): CA 56.300 56.300 55.228 1.072 RESID 3 (R): CB 30.487 30.487 32.931 -2.444 RESID 3 (R): H 8.540 8.540 8.712 -0.172 RESID 4 (G): CA 45.373 45.373 44.923 0.450 RESID 4 (G): H 8.504 8.504 8.533 -0.029 RESID 5 (W): HA 4.657 4.657 5.017 -0.360 RESID 5 (W): CA 57.200 57.200 57.508 -0.308 RESID 5 (W): CB 29.618 29.618 30.435 -0.817 RESID 5 (W): H 7.943 7.943 8.148 -0.205 RESID 6 (I): HA 4.009 4.009 4.373 -0.364 RESID 6 (I): CA 60.568 60.568 60.806 -0.238 RESID 6 (I): CB 39.279 39.279 40.208 -0.929 RESID 6 (I): H 7.996 7.996 8.474 -0.478 RESID 12 (D): HA 4.520 4.520 4.773 -0.253 RESID 12 (D): CA 55.690 55.690 54.011 1.679 RESID 12 (D): CB 38.400 38.400 40.921 -2.521 RESID 12 (D): H 8.462 8.462 8.215 0.247 RESID 13 (C): HA 4.888 4.888 4.680 0.208 RESID 13 (C): CA 54.210 54.210 55.724 -1.514 RESID 13 (C): CB 38.039 38.039 26.676 11.363 RESID 13 (C): H 7.379 7.379 7.849 -0.470 RESID 14 (P): HA 4.376 4.376 4.401 -0.025 RESID 14 (P): CA 64.055 64.055 64.232 -0.177 RESID 14 (P): CB 32.142 32.142 32.187 -0.045 RESID 15 (N): HA 4.685 4.685 4.689 -0.004 RESID 15 (N): CA 53.645 53.645 52.746 0.899 RESID 15 (N): CB 38.632 38.632 38.937 -0.305 RESID 15 (N): H 8.574 8.574 7.985 0.589 RESID 16 (V): HA 4.136 4.136 3.801 0.335 RESID 16 (V): CA 62.669 62.669 62.552 0.117 RESID 16 (V): CB 32.555 32.555 31.689 0.866 RESID 16 (V): H 7.763 7.763 8.206 -0.443 RESID 17 (I): HA 4.186 4.186 4.540 -0.354 RESID 17 (I): CA 61.580 61.580 60.981 0.599 RESID 17 (I): CB 38.480 38.480 38.822 -0.341 RESID 17 (I): H 8.210 8.210 7.881 0.329 RESID 18 (S): HA 4.486 4.486 4.454 0.032 RESID 18 (S): CA 58.520 58.520 58.160 0.360 RESID 18 (S): CB 63.880 63.880 63.539 0.341 RESID 18 (S): H 8.318 8.318 8.883 -0.565 RESID 19 (S): HA 4.483 4.483 4.768 -0.285 RESID 19 (S): CA 59.080 59.080 57.904 1.176 RESID 19 (S): CB 63.710 63.710 63.321 0.389 RESID 19 (S): H 8.335 8.335 8.014 0.321 RESID 20 (I): HA 4.233 4.233 3.854 0.379 RESID 20 (I): CA 61.890 61.890 61.519 0.371 RESID 20 (I): CB 38.500 38.500 38.541 -0.041 RESID 20 (I): H 8.002 8.002 8.300 -0.298 RESID 21 (C): HA 4.734 4.734 4.620 0.114 RESID 21 (C): CA 55.230 55.230 58.710 -3.480 RESID 21 (C): CB 40.945 40.945 28.803 12.142 RESID 21 (C): H 8.282 8.282 8.477 -0.195 RESID 22 (A): HA 4.391 4.391 4.354 0.037 RESID 22 (A): CA 52.899 52.899 51.593 1.306 RESID 22 (A): CB 19.346 19.346 19.436 -0.090 RESID 22 (A): H 8.119 8.119 7.615 0.504 RESID 23 (G): CA 45.540 45.540 45.187 0.353 RESID 23 (G): H 8.417 8.417 8.686 -0.269 RESID 24 (T): HA 4.398 4.398 4.410 -0.012 RESID 24 (T): CA 61.740 61.740 61.640 0.100 RESID 24 (T): CB 69.900 69.900 71.291 -1.391 RESID 24 (T): H 8.081 8.081 7.611 0.470 RESID 25 (I): HA 4.278 4.278 4.573 -0.295 RESID 25 (I): CA 61.386 61.386 61.814 -0.428 RESID 25 (I): CB 38.489 38.489 38.185 0.304 RESID 25 (I): H 8.073 8.073 8.342 -0.269 RESID 26 (I): HA 4.240 4.240 4.282 -0.042 RESID 26 (I): CA 61.550 61.550 61.136 0.414 RESID 26 (I): CB 38.379 38.379 37.932 0.447 RESID 26 (I): H 8.114 8.114 7.674 0.440 RESID 27 (T): HA 4.186 4.186 4.576 -0.390 RESID 27 (T): CA 62.850 62.850 61.393 1.457 RESID 27 (T): CB 69.160 69.160 71.029 -1.869 RESID 27 (T): H 7.873 7.873 7.670 0.203 RESID 28 (A): HA 4.364 4.364 4.651 -0.287 RESID 28 (A): CA 52.828 52.828 51.460 1.368 RESID 28 (A): CB 18.956 18.956 19.163 -0.207 RESID 28 (A): H 8.114 8.114 8.239 -0.125 RESID 29 (C): HA 4.635 4.635 4.280 0.355 RESID 29 (C): CA 56.230 56.230 58.106 -1.877 RESID 29 (C): CB 41.976 41.976 25.354 16.622 RESID 29 (C): H 8.008 8.008 8.051 -0.043 RESID 30 (K): HA 4.371 4.371 4.215 0.156 RESID 30 (K): CA 56.500 56.500 57.796 -1.296 RESID 30 (K): CB 32.970 32.970 32.601 0.369 RESID 30 (K): H 8.311 8.311 8.668 -0.357 RESID 31 (N): HA 4.761 4.761 4.858 -0.097 RESID 31 (N): CA 53.583 53.583 52.579 1.004 RESID 31 (N): CB 39.178 39.178 40.312 -1.134 RESID 31 (N): H 8.351 8.351 7.684 0.667 RESID 32 (C): HA 4.515 4.515 4.513 0.003 RESID 32 (C): CA 55.690 55.690 59.211 -3.521 RESID 32 (C): CB 34.190 34.190 27.026 7.164 RESID 32 (C): H 8.285 8.285 8.553 -0.268 N HA C CA CB H RESID 3 (R): ----- -0.935 ----- 1.072 -2.444 -0.172 RESID 4 (G): ----- ----- ----- 0.450 ----- -0.029 RESID 5 (W): ----- -0.360 ----- -0.308 -0.817 -0.205 RESID 6 (I): ----- -0.364 ----- -0.238 -0.929 -0.478 RESID 12 (D): ----- -0.253 ----- 1.679 -2.521 0.247 RESID 13 (C): ----- 0.208 ----- -1.514 11.363 -0.470 RESID 14 (P): ----- -0.025 ----- -0.177 -0.045 ----- RESID 15 (N): ----- -0.004 ----- 0.899 -0.305 0.589 RESID 16 (V): ----- 0.335 ----- 0.117 0.866 -0.443 RESID 17 (I): ----- -0.354 ----- 0.599 -0.341 0.329 RESID 18 (S): ----- 0.032 ----- 0.360 0.341 -0.565 RESID 19 (S): ----- -0.285 ----- 1.176 0.389 0.321 RESID 20 (I): ----- 0.379 ----- 0.371 -0.041 -0.298 RESID 21 (C): ----- 0.114 ----- -3.480 12.142 -0.195 RESID 22 (A): ----- 0.037 ----- 1.306 -0.090 0.504 RESID 23 (G): ----- ----- ----- 0.353 ----- -0.269 RESID 24 (T): ----- -0.012 ----- 0.100 -1.391 0.470 RESID 25 (I): ----- -0.295 ----- -0.428 0.304 -0.269 RESID 26 (I): ----- -0.042 ----- 0.414 0.447 0.440 RESID 27 (T): ----- -0.390 ----- 1.457 -1.869 0.203 RESID 28 (A): ----- -0.287 ----- 1.368 -0.207 -0.125 RESID 29 (C): ----- 0.355 ----- -1.877 16.622 -0.043 RESID 30 (K): ----- 0.156 ----- -1.296 0.369 -0.357 RESID 31 (N): ----- -0.097 ----- 1.004 -1.134 0.667 RESID 32 (C): ----- 0.003 ----- -3.521 7.164 -0.268 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 28 Average Difference: 0.144 +/- 0.309 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: 1.339 ppm Count: 26 Average Difference: -0.013 +/- 1.365 ppm DATA CS_STAT_INFO CB RMS: 5.111 ppm Count: 24 Average Difference: -1.550 +/- 4.975 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 25 Average Difference: 0.030 +/- 0.375 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.590 0.063 RESID 2 (D): CA 54.278 54.278 53.966 0.312 RESID 2 (D): CB 41.637 41.637 41.152 0.485 RESID 2 (D): H 8.656 8.656 8.420 0.236 RESID 3 (R): HA 4.246 4.246 4.070 0.176 RESID 3 (R): CA 56.300 56.300 55.971 0.329 RESID 3 (R): CB 30.487 30.487 28.429 2.058 RESID 3 (R): H 8.540 8.540 8.503 0.037 RESID 4 (G): CA 45.373 45.373 44.827 0.546 RESID 4 (G): H 8.504 8.504 7.962 0.542 RESID 5 (W): HA 4.657 4.657 4.926 -0.269 RESID 5 (W): CA 57.200 57.200 57.194 0.006 RESID 5 (W): CB 29.618 29.618 30.739 -1.121 RESID 5 (W): H 7.943 7.943 8.403 -0.460 RESID 6 (I): HA 4.009 4.009 4.521 -0.512 RESID 6 (I): CA 60.568 60.568 61.218 -0.650 RESID 6 (I): CB 39.279 39.279 40.023 -0.744 RESID 6 (I): H 7.996 7.996 8.061 -0.065 RESID 12 (D): HA 4.520 4.520 4.757 -0.237 RESID 12 (D): CA 55.690 55.690 54.157 1.533 RESID 12 (D): CB 38.400 38.400 41.176 -2.776 RESID 12 (D): H 8.462 8.462 8.342 0.120 RESID 13 (C): HA 4.888 4.888 4.351 0.537 RESID 13 (C): CA 54.210 54.210 56.856 -2.646 RESID 13 (C): CB 38.039 38.039 26.873 11.166 RESID 13 (C): H 7.379 7.379 7.901 -0.522 RESID 14 (P): HA 4.376 4.376 4.388 -0.012 RESID 14 (P): CA 64.055 64.055 63.826 0.229 RESID 14 (P): CB 32.142 32.142 32.028 0.114 RESID 15 (N): HA 4.685 4.685 4.637 0.048 RESID 15 (N): CA 53.645 53.645 53.391 0.254 RESID 15 (N): CB 38.632 38.632 39.047 -0.415 RESID 15 (N): H 8.574 8.574 8.568 0.006 RESID 16 (V): HA 4.136 4.136 4.321 -0.185 RESID 16 (V): CA 62.669 62.669 61.840 0.829 RESID 16 (V): CB 32.555 32.555 31.943 0.612 RESID 16 (V): H 7.763 7.763 7.514 0.249 RESID 17 (I): HA 4.186 4.186 4.488 -0.302 RESID 17 (I): CA 61.580 61.580 59.433 2.147 RESID 17 (I): CB 38.480 38.480 39.858 -1.377 RESID 17 (I): H 8.210 8.210 8.103 0.107 RESID 18 (S): HA 4.486 4.486 4.242 0.244 RESID 18 (S): CA 58.520 58.520 58.335 0.185 RESID 18 (S): CB 63.880 63.880 63.634 0.246 RESID 18 (S): H 8.318 8.318 8.231 0.087 RESID 19 (S): HA 4.483 4.483 4.324 0.159 RESID 19 (S): CA 59.080 59.080 59.864 -0.784 RESID 19 (S): CB 63.710 63.710 63.608 0.102 RESID 19 (S): H 8.335 8.335 8.448 -0.113 RESID 20 (I): HA 4.233 4.233 4.388 -0.155 RESID 20 (I): CA 61.890 61.890 59.156 2.734 RESID 20 (I): CB 38.500 38.500 40.745 -2.245 RESID 20 (I): H 8.002 8.002 7.253 0.749 RESID 21 (C): HA 4.734 4.734 4.864 -0.130 RESID 21 (C): CA 55.230 55.230 58.425 -3.195 RESID 21 (C): CB 40.945 40.945 28.960 11.985 RESID 21 (C): H 8.282 8.282 8.691 -0.409 RESID 22 (A): HA 4.391 4.391 4.474 -0.083 RESID 22 (A): CA 52.899 52.899 51.815 1.084 RESID 22 (A): CB 19.346 19.346 19.603 -0.257 RESID 22 (A): H 8.119 8.119 7.639 0.480 RESID 23 (G): CA 45.540 45.540 46.370 -0.830 RESID 23 (G): H 8.417 8.417 8.443 -0.026 RESID 24 (T): HA 4.398 4.398 4.442 -0.044 RESID 24 (T): CA 61.740 61.740 61.208 0.532 RESID 24 (T): CB 69.900 69.900 70.361 -0.461 RESID 24 (T): H 8.081 8.081 7.597 0.484 RESID 25 (I): HA 4.278 4.278 3.925 0.353 RESID 25 (I): CA 61.386 61.386 63.799 -2.413 RESID 25 (I): CB 38.489 38.489 37.853 0.636 RESID 25 (I): H 8.073 8.073 8.091 -0.018 RESID 26 (I): HA 4.240 4.240 4.337 -0.097 RESID 26 (I): CA 61.550 61.550 61.649 -0.099 RESID 26 (I): CB 38.379 38.379 38.218 0.161 RESID 26 (I): H 8.114 8.114 7.551 0.563 RESID 27 (T): HA 4.186 4.186 4.583 -0.397 RESID 27 (T): CA 62.850 62.850 62.953 -0.103 RESID 27 (T): CB 69.160 69.160 69.589 -0.429 RESID 27 (T): H 7.873 7.873 8.001 -0.128 RESID 28 (A): HA 4.364 4.364 4.113 0.251 RESID 28 (A): CA 52.828 52.828 54.084 -1.256 RESID 28 (A): CB 18.956 18.956 18.446 0.510 RESID 28 (A): H 8.114 8.114 7.989 0.125 RESID 29 (C): HA 4.635 4.635 4.233 0.402 RESID 29 (C): CA 56.230 56.230 57.881 -1.651 RESID 29 (C): CB 41.976 41.976 26.348 15.629 RESID 29 (C): H 8.008 8.008 7.850 0.158 RESID 30 (K): HA 4.371 4.371 3.900 0.471 RESID 30 (K): CA 56.500 56.500 58.616 -2.116 RESID 30 (K): CB 32.970 32.970 32.581 0.389 RESID 30 (K): H 8.311 8.311 8.547 -0.236 RESID 31 (N): HA 4.761 4.761 4.713 0.048 RESID 31 (N): CA 53.583 53.583 53.269 0.314 RESID 31 (N): CB 39.178 39.178 39.023 0.156 RESID 31 (N): H 8.351 8.351 7.562 0.789 RESID 32 (C): HA 4.515 4.515 4.119 0.396 RESID 32 (C): CA 55.690 55.690 61.257 -5.567 RESID 32 (C): CB 34.190 34.190 26.332 7.858 RESID 32 (C): H 8.285 8.285 8.956 -0.671 N HA C CA CB H RESID 3 (R): ----- 0.176 ----- 0.329 2.058 0.037 RESID 4 (G): ----- ----- ----- 0.546 ----- 0.542 RESID 5 (W): ----- -0.269 ----- 0.006 -1.121 -0.460 RESID 6 (I): ----- -0.512 ----- -0.650 -0.744 -0.065 RESID 12 (D): ----- -0.237 ----- 1.533 -2.776 0.120 RESID 13 (C): ----- 0.537 ----- -2.646 11.166 -0.522 RESID 14 (P): ----- -0.012 ----- 0.229 0.114 ----- RESID 15 (N): ----- 0.048 ----- 0.254 -0.415 0.006 RESID 16 (V): ----- -0.185 ----- 0.829 0.612 0.249 RESID 17 (I): ----- -0.302 ----- 2.147 -1.377 0.107 RESID 18 (S): ----- 0.244 ----- 0.185 0.246 0.087 RESID 19 (S): ----- 0.159 ----- -0.784 0.102 -0.113 RESID 20 (I): ----- -0.155 ----- 2.734 -2.245 0.749 RESID 21 (C): ----- -0.130 ----- -3.195 11.985 -0.409 RESID 22 (A): ----- -0.083 ----- 1.084 -0.257 0.480 RESID 23 (G): ----- ----- ----- -0.830 ----- -0.026 RESID 24 (T): ----- -0.044 ----- 0.532 -0.461 0.484 RESID 25 (I): ----- 0.353 ----- -2.413 0.636 -0.018 RESID 26 (I): ----- -0.097 ----- -0.099 0.161 0.563 RESID 27 (T): ----- -0.397 ----- -0.103 -0.429 -0.128 RESID 28 (A): ----- 0.251 ----- -1.256 0.510 0.125 RESID 29 (C): ----- 0.402 ----- -1.651 15.629 0.158 RESID 30 (K): ----- 0.471 ----- -2.116 0.389 -0.236 RESID 31 (N): ----- 0.048 ----- 0.314 0.156 0.789 RESID 32 (C): ----- 0.396 ----- -5.567 7.858 -0.671 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 28 Average Difference: -0.054 +/- 0.271 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: 1.775 ppm Count: 26 Average Difference: 0.395 +/- 1.764 ppm DATA CS_STAT_INFO CB RMS: 4.988 ppm Count: 24 Average Difference: -1.762 +/- 4.767 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 25 Average Difference: -0.083 +/- 0.380 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.739 -0.086 RESID 2 (D): CA 54.278 54.278 53.656 0.622 RESID 2 (D): CB 41.637 41.637 42.124 -0.487 RESID 2 (D): H 8.656 8.656 8.336 0.320 RESID 3 (R): HA 4.246 4.246 4.330 -0.084 RESID 3 (R): CA 56.300 56.300 56.690 -0.390 RESID 3 (R): CB 30.487 30.487 30.615 -0.128 RESID 3 (R): H 8.540 8.540 8.674 -0.134 RESID 4 (G): CA 45.373 45.373 44.990 0.383 RESID 4 (G): H 8.504 8.504 8.674 -0.170 RESID 5 (W): HA 4.657 4.657 5.041 -0.384 RESID 5 (W): CA 57.200 57.200 56.994 0.206 RESID 5 (W): CB 29.618 29.618 31.658 -2.040 RESID 5 (W): H 7.943 7.943 8.258 -0.315 RESID 6 (I): HA 4.009 4.009 4.483 -0.474 RESID 6 (I): CA 60.568 60.568 61.206 -0.638 RESID 6 (I): CB 39.279 39.279 39.342 -0.063 RESID 6 (I): H 7.996 7.996 8.156 -0.160 RESID 12 (D): HA 4.520 4.520 4.730 -0.210 RESID 12 (D): CA 55.690 55.690 54.359 1.331 RESID 12 (D): CB 38.400 38.400 41.076 -2.676 RESID 12 (D): H 8.462 8.462 8.244 0.218 RESID 13 (C): HA 4.888 4.888 4.865 0.023 RESID 13 (C): CA 54.210 54.210 55.843 -1.633 RESID 13 (C): CB 38.039 38.039 28.840 9.199 RESID 13 (C): H 7.379 7.379 7.748 -0.369 RESID 14 (P): HA 4.376 4.376 4.322 0.054 RESID 14 (P): CA 64.055 64.055 63.822 0.233 RESID 14 (P): CB 32.142 32.142 32.021 0.121 RESID 15 (N): HA 4.685 4.685 4.722 -0.037 RESID 15 (N): CA 53.645 53.645 52.323 1.322 RESID 15 (N): CB 38.632 38.632 39.518 -0.886 RESID 15 (N): H 8.574 8.574 7.666 0.908 RESID 16 (V): HA 4.136 4.136 3.747 0.389 RESID 16 (V): CA 62.669 62.669 63.296 -0.627 RESID 16 (V): CB 32.555 32.555 30.295 2.260 RESID 16 (V): H 7.763 7.763 8.319 -0.556 RESID 17 (I): HA 4.186 4.186 4.511 -0.325 RESID 17 (I): CA 61.580 61.580 60.125 1.455 RESID 17 (I): CB 38.480 38.480 39.894 -1.414 RESID 17 (I): H 8.210 8.210 7.847 0.363 RESID 18 (S): HA 4.486 4.486 4.209 0.277 RESID 18 (S): CA 58.520 58.520 59.254 -0.734 RESID 18 (S): CB 63.880 63.880 62.921 0.959 RESID 18 (S): H 8.318 8.318 8.944 -0.626 RESID 19 (S): HA 4.483 4.483 4.801 -0.318 RESID 19 (S): CA 59.080 59.080 57.435 1.645 RESID 19 (S): CB 63.710 63.710 64.075 -0.365 RESID 19 (S): H 8.335 8.335 8.204 0.131 RESID 20 (I): HA 4.233 4.233 3.785 0.448 RESID 20 (I): CA 61.890 61.890 62.109 -0.219 RESID 20 (I): CB 38.500 38.500 38.406 0.094 RESID 20 (I): H 8.002 8.002 7.684 0.318 RESID 21 (C): HA 4.734 4.734 4.364 0.370 RESID 21 (C): CA 55.230 55.230 58.320 -3.090 RESID 21 (C): CB 40.945 40.945 27.060 13.885 RESID 21 (C): H 8.282 8.282 8.640 -0.358 RESID 22 (A): HA 4.391 4.391 4.063 0.328 RESID 22 (A): CA 52.899 52.899 52.812 0.087 RESID 22 (A): CB 19.346 19.346 18.014 1.332 RESID 22 (A): H 8.119 8.119 8.116 0.003 RESID 23 (G): CA 45.540 45.540 44.695 0.845 RESID 23 (G): H 8.417 8.417 8.156 0.261 RESID 24 (T): HA 4.398 4.398 3.961 0.437 RESID 24 (T): CA 61.740 61.740 63.154 -1.413 RESID 24 (T): CB 69.900 69.900 68.962 0.938 RESID 24 (T): H 8.081 8.081 8.085 -0.004 RESID 25 (I): HA 4.278 4.278 4.359 -0.081 RESID 25 (I): CA 61.386 61.386 59.086 2.300 RESID 25 (I): CB 38.489 38.489 35.984 2.505 RESID 25 (I): H 8.073 8.073 8.536 -0.463 RESID 26 (I): HA 4.240 4.240 3.970 0.270 RESID 26 (I): CA 61.550 61.550 63.478 -1.929 RESID 26 (I): CB 38.379 38.379 39.004 -0.625 RESID 26 (I): H 8.114 8.114 8.342 -0.228 RESID 27 (T): HA 4.186 4.186 4.356 -0.170 RESID 27 (T): CA 62.850 62.850 62.948 -0.098 RESID 27 (T): CB 69.160 69.160 69.323 -0.163 RESID 27 (T): H 7.873 7.873 8.296 -0.423 RESID 28 (A): HA 4.364 4.364 4.640 -0.276 RESID 28 (A): CA 52.828 52.828 52.078 0.750 RESID 28 (A): CB 18.956 18.956 20.453 -1.497 RESID 28 (A): H 8.114 8.114 8.234 -0.120 RESID 29 (C): HA 4.635 4.635 4.925 -0.290 RESID 29 (C): CA 56.230 56.230 57.656 -1.426 RESID 29 (C): CB 41.976 41.976 28.178 13.798 RESID 29 (C): H 8.008 8.008 7.817 0.191 RESID 30 (K): HA 4.371 4.371 4.056 0.315 RESID 30 (K): CA 56.500 56.500 58.403 -1.903 RESID 30 (K): CB 32.970 32.970 32.855 0.115 RESID 30 (K): H 8.311 8.311 8.824 -0.513 RESID 31 (N): HA 4.761 4.761 4.759 0.002 RESID 31 (N): CA 53.583 53.583 51.521 2.062 RESID 31 (N): CB 39.178 39.178 38.665 0.513 RESID 31 (N): H 8.351 8.351 7.523 0.828 RESID 32 (C): HA 4.515 4.515 4.577 -0.062 RESID 32 (C): CA 55.690 55.690 60.984 -5.294 RESID 32 (C): CB 34.190 34.190 27.217 6.973 RESID 32 (C): H 8.285 8.285 8.875 -0.590 N HA C CA CB H RESID 3 (R): ----- -0.084 ----- -0.390 -0.128 -0.134 RESID 4 (G): ----- ----- ----- 0.383 ----- -0.170 RESID 5 (W): ----- -0.384 ----- 0.206 -2.040 -0.315 RESID 6 (I): ----- -0.474 ----- -0.638 -0.063 -0.160 RESID 12 (D): ----- -0.210 ----- 1.331 -2.676 0.218 RESID 13 (C): ----- 0.023 ----- -1.633 9.199 -0.369 RESID 14 (P): ----- 0.054 ----- 0.233 0.121 ----- RESID 15 (N): ----- -0.037 ----- 1.322 -0.886 0.908 RESID 16 (V): ----- 0.389 ----- -0.627 2.260 -0.556 RESID 17 (I): ----- -0.325 ----- 1.455 -1.414 0.363 RESID 18 (S): ----- 0.277 ----- -0.734 0.959 -0.626 RESID 19 (S): ----- -0.318 ----- 1.645 -0.365 0.131 RESID 20 (I): ----- 0.448 ----- -0.219 0.094 0.318 RESID 21 (C): ----- 0.370 ----- -3.090 13.885 -0.358 RESID 22 (A): ----- 0.328 ----- 0.087 1.332 0.003 RESID 23 (G): ----- ----- ----- 0.845 ----- 0.261 RESID 24 (T): ----- 0.437 ----- -1.413 0.938 -0.004 RESID 25 (I): ----- -0.081 ----- 2.300 2.505 -0.463 RESID 26 (I): ----- 0.270 ----- -1.929 -0.625 -0.228 RESID 27 (T): ----- -0.170 ----- -0.098 -0.163 -0.423 RESID 28 (A): ----- -0.276 ----- 0.750 -1.497 -0.120 RESID 29 (C): ----- -0.290 ----- -1.426 13.798 0.191 RESID 30 (K): ----- 0.315 ----- -1.903 0.115 -0.513 RESID 31 (N): ----- 0.002 ----- 2.062 0.513 0.828 RESID 32 (C): ----- -0.062 ----- -5.294 6.973 -0.590 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 28 Average Difference: -0.008 +/- 0.272 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: 1.675 ppm Count: 26 Average Difference: 0.237 +/- 1.691 ppm DATA CS_STAT_INFO CB RMS: 4.782 ppm Count: 24 Average Difference: -1.765 +/- 4.540 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 25 Average Difference: 0.059 +/- 0.415 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.726 -0.073 RESID 2 (D): CA 54.278 54.278 54.091 0.187 RESID 2 (D): CB 41.637 41.637 40.355 1.282 RESID 2 (D): H 8.656 8.656 8.701 -0.045 RESID 3 (R): HA 4.246 4.246 4.443 -0.197 RESID 3 (R): CA 56.300 56.300 56.108 0.192 RESID 3 (R): CB 30.487 30.487 31.400 -0.913 RESID 3 (R): H 8.540 8.540 8.459 0.081 RESID 4 (G): CA 45.373 45.373 44.314 1.059 RESID 4 (G): H 8.504 8.504 7.866 0.638 RESID 5 (W): HA 4.657 4.657 4.499 0.158 RESID 5 (W): CA 57.200 57.200 55.509 1.691 RESID 5 (W): CB 29.618 29.618 29.393 0.225 RESID 5 (W): H 7.943 7.943 7.565 0.378 RESID 6 (I): HA 4.009 4.009 3.922 0.087 RESID 6 (I): CA 60.568 60.568 61.275 -0.707 RESID 6 (I): CB 39.279 39.279 37.178 2.101 RESID 6 (I): H 7.996 7.996 7.568 0.428 RESID 12 (D): HA 4.520 4.520 4.732 -0.212 RESID 12 (D): CA 55.690 55.690 54.204 1.486 RESID 12 (D): CB 38.400 38.400 41.017 -2.617 RESID 12 (D): H 8.462 8.462 8.173 0.289 RESID 13 (C): HA 4.888 4.888 4.724 0.164 RESID 13 (C): CA 54.210 54.210 56.197 -1.986 RESID 13 (C): CB 38.039 38.039 27.905 10.134 RESID 13 (C): H 7.379 7.379 7.995 -0.616 RESID 14 (P): HA 4.376 4.376 4.545 -0.169 RESID 14 (P): CA 64.055 64.055 63.255 0.800 RESID 14 (P): CB 32.142 32.142 30.030 2.112 RESID 15 (N): HA 4.685 4.685 4.880 -0.195 RESID 15 (N): CA 53.645 53.645 53.568 0.077 RESID 15 (N): CB 38.632 38.632 40.688 -2.056 RESID 15 (N): H 8.574 8.574 8.409 0.165 RESID 16 (V): HA 4.136 4.136 4.210 -0.074 RESID 16 (V): CA 62.669 62.669 62.529 0.140 RESID 16 (V): CB 32.555 32.555 32.908 -0.353 RESID 16 (V): H 7.763 7.763 7.850 -0.087 RESID 17 (I): HA 4.186 4.186 4.514 -0.328 RESID 17 (I): CA 61.580 61.580 61.016 0.564 RESID 17 (I): CB 38.480 38.480 38.735 -0.255 RESID 17 (I): H 8.210 8.210 8.213 -0.003 RESID 18 (S): HA 4.486 4.486 4.486 0.000 RESID 18 (S): CA 58.520 58.520 57.835 0.685 RESID 18 (S): CB 63.880 63.880 63.513 0.367 RESID 18 (S): H 8.318 8.318 8.089 0.229 RESID 19 (S): HA 4.483 4.483 4.299 0.184 RESID 19 (S): CA 59.080 59.080 59.692 -0.612 RESID 19 (S): CB 63.710 63.710 63.291 0.419 RESID 19 (S): H 8.335 8.335 8.443 -0.108 RESID 20 (I): HA 4.233 4.233 4.018 0.215 RESID 20 (I): CA 61.890 61.890 61.433 0.457 RESID 20 (I): CB 38.500 38.500 39.000 -0.500 RESID 20 (I): H 8.002 8.002 7.957 0.045 RESID 21 (C): HA 4.734 4.734 4.700 0.034 RESID 21 (C): CA 55.230 55.230 57.601 -2.371 RESID 21 (C): CB 40.945 40.945 29.137 11.808 RESID 21 (C): H 8.282 8.282 8.696 -0.414 RESID 22 (A): HA 4.391 4.391 4.747 -0.356 RESID 22 (A): CA 52.899 52.899 51.444 1.455 RESID 22 (A): CB 19.346 19.346 21.068 -1.722 RESID 22 (A): H 8.119 8.119 7.459 0.660 RESID 23 (G): CA 45.540 45.540 46.079 -0.539 RESID 23 (G): H 8.417 8.417 8.480 -0.063 RESID 24 (T): HA 4.398 4.398 4.250 0.148 RESID 24 (T): CA 61.740 61.740 62.930 -1.190 RESID 24 (T): CB 69.900 69.900 70.128 -0.228 RESID 24 (T): H 8.081 8.081 7.731 0.350 RESID 25 (I): HA 4.278 4.278 4.394 -0.116 RESID 25 (I): CA 61.386 61.386 60.435 0.951 RESID 25 (I): CB 38.489 38.489 38.942 -0.453 RESID 25 (I): H 8.073 8.073 8.444 -0.371 RESID 26 (I): HA 4.240 4.240 4.205 0.035 RESID 26 (I): CA 61.550 61.550 62.794 -1.244 RESID 26 (I): CB 38.379 38.379 39.131 -0.752 RESID 26 (I): H 8.114 8.114 8.635 -0.521 RESID 27 (T): HA 4.186 4.186 4.428 -0.242 RESID 27 (T): CA 62.850 62.850 62.872 -0.022 RESID 27 (T): CB 69.160 69.160 69.023 0.137 RESID 27 (T): H 7.873 7.873 7.713 0.160 RESID 28 (A): HA 4.364 4.364 4.523 -0.159 RESID 28 (A): CA 52.828 52.828 52.727 0.100 RESID 28 (A): CB 18.956 18.956 19.438 -0.482 RESID 28 (A): H 8.114 8.114 8.339 -0.225 RESID 29 (C): HA 4.635 4.635 4.741 -0.106 RESID 29 (C): CA 56.230 56.230 57.483 -1.254 RESID 29 (C): CB 41.976 41.976 27.516 14.460 RESID 29 (C): H 8.008 8.008 7.780 0.228 RESID 30 (K): HA 4.371 4.371 3.932 0.439 RESID 30 (K): CA 56.500 56.500 58.160 -1.660 RESID 30 (K): CB 32.970 32.970 32.598 0.372 RESID 30 (K): H 8.311 8.311 8.782 -0.471 RESID 31 (N): HA 4.761 4.761 4.687 0.074 RESID 31 (N): CA 53.583 53.583 53.589 -0.006 RESID 31 (N): CB 39.178 39.178 39.390 -0.212 RESID 31 (N): H 8.351 8.351 7.936 0.415 RESID 32 (C): HA 4.515 4.515 4.315 0.200 RESID 32 (C): CA 55.690 55.690 59.788 -4.098 RESID 32 (C): CB 34.190 34.190 26.877 7.314 RESID 32 (C): H 8.285 8.285 8.674 -0.389 N HA C CA CB H RESID 3 (R): ----- -0.197 ----- 0.192 -0.913 0.081 RESID 4 (G): ----- ----- ----- 1.059 ----- 0.638 RESID 5 (W): ----- 0.158 ----- 1.691 0.225 0.378 RESID 6 (I): ----- 0.087 ----- -0.707 2.101 0.428 RESID 12 (D): ----- -0.212 ----- 1.486 -2.617 0.289 RESID 13 (C): ----- 0.164 ----- -1.986 10.134 -0.616 RESID 14 (P): ----- -0.169 ----- 0.800 2.112 ----- RESID 15 (N): ----- -0.195 ----- 0.077 -2.056 0.165 RESID 16 (V): ----- -0.074 ----- 0.140 -0.353 -0.087 RESID 17 (I): ----- -0.328 ----- 0.564 -0.255 -0.003 RESID 18 (S): ----- 0.000 ----- 0.685 0.367 0.229 RESID 19 (S): ----- 0.184 ----- -0.612 0.419 -0.108 RESID 20 (I): ----- 0.215 ----- 0.457 -0.500 0.045 RESID 21 (C): ----- 0.034 ----- -2.371 11.808 -0.414 RESID 22 (A): ----- -0.356 ----- 1.455 -1.722 0.660 RESID 23 (G): ----- ----- ----- -0.539 ----- -0.063 RESID 24 (T): ----- 0.148 ----- -1.190 -0.228 0.350 RESID 25 (I): ----- -0.116 ----- 0.951 -0.453 -0.371 RESID 26 (I): ----- 0.035 ----- -1.244 -0.752 -0.521 RESID 27 (T): ----- -0.242 ----- -0.022 0.137 0.160 RESID 28 (A): ----- -0.159 ----- 0.100 -0.482 -0.225 RESID 29 (C): ----- -0.106 ----- -1.254 14.460 0.228 RESID 30 (K): ----- 0.439 ----- -1.660 0.372 -0.471 RESID 31 (N): ----- 0.074 ----- -0.006 -0.212 0.415 RESID 32 (C): ----- 0.200 ----- -4.098 7.314 -0.389 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 28 Average Difference: -0.021 +/- 0.216 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: 1.327 ppm Count: 26 Average Difference: 0.225 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 4.709 ppm Count: 24 Average Difference: -1.675 +/- 4.496 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 25 Average Difference: -0.030 +/- 0.359 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.840 -0.187 RESID 2 (D): CA 54.278 54.278 54.300 -0.022 RESID 2 (D): CB 41.637 41.637 40.980 0.657 RESID 2 (D): H 8.656 8.656 8.589 0.067 RESID 3 (R): HA 4.246 4.246 4.579 -0.333 RESID 3 (R): CA 56.300 56.300 55.281 1.019 RESID 3 (R): CB 30.487 30.487 32.690 -2.203 RESID 3 (R): H 8.540 8.540 8.213 0.327 RESID 4 (G): CA 45.373 45.373 44.686 0.687 RESID 4 (G): H 8.504 8.504 8.394 0.110 RESID 5 (W): HA 4.657 4.657 4.846 -0.189 RESID 5 (W): CA 57.200 57.200 54.926 2.274 RESID 5 (W): CB 29.618 29.618 30.003 -0.385 RESID 5 (W): H 7.943 7.943 7.674 0.269 RESID 6 (I): HA 4.009 4.009 4.266 -0.257 RESID 6 (I): CA 60.568 60.568 61.934 -1.366 RESID 6 (I): CB 39.279 39.279 37.519 1.760 RESID 6 (I): H 7.996 7.996 8.232 -0.236 RESID 12 (D): HA 4.520 4.520 4.803 -0.283 RESID 12 (D): CA 55.690 55.690 54.109 1.581 RESID 12 (D): CB 38.400 38.400 41.047 -2.647 RESID 12 (D): H 8.462 8.462 8.111 0.351 RESID 13 (C): HA 4.888 4.888 4.913 -0.025 RESID 13 (C): CA 54.210 54.210 55.977 -1.767 RESID 13 (C): CB 38.039 38.039 27.284 10.755 RESID 13 (C): H 7.379 7.379 8.244 -0.865 RESID 14 (P): HA 4.376 4.376 4.246 0.130 RESID 14 (P): CA 64.055 64.055 64.498 -0.443 RESID 14 (P): CB 32.142 32.142 32.098 0.044 RESID 15 (N): HA 4.685 4.685 4.591 0.094 RESID 15 (N): CA 53.645 53.645 54.490 -0.845 RESID 15 (N): CB 38.632 38.632 38.916 -0.284 RESID 15 (N): H 8.574 8.574 8.224 0.350 RESID 16 (V): HA 4.136 4.136 4.216 -0.080 RESID 16 (V): CA 62.669 62.669 61.412 1.257 RESID 16 (V): CB 32.555 32.555 32.014 0.541 RESID 16 (V): H 7.763 7.763 7.669 0.094 RESID 17 (I): HA 4.186 4.186 4.503 -0.317 RESID 17 (I): CA 61.580 61.580 59.436 2.144 RESID 17 (I): CB 38.480 38.480 39.227 -0.747 RESID 17 (I): H 8.210 8.210 8.061 0.149 RESID 18 (S): HA 4.486 4.486 4.483 0.003 RESID 18 (S): CA 58.520 58.520 60.421 -1.901 RESID 18 (S): CB 63.880 63.880 62.882 0.998 RESID 18 (S): H 8.318 8.318 8.538 -0.220 RESID 19 (S): HA 4.483 4.483 4.552 -0.069 RESID 19 (S): CA 59.080 59.080 57.636 1.444 RESID 19 (S): CB 63.710 63.710 63.237 0.473 RESID 19 (S): H 8.335 8.335 7.965 0.370 RESID 20 (I): HA 4.233 4.233 3.752 0.481 RESID 20 (I): CA 61.890 61.890 62.906 -1.016 RESID 20 (I): CB 38.500 38.500 36.414 2.086 RESID 20 (I): H 8.002 8.002 7.535 0.467 RESID 21 (C): HA 4.734 4.734 4.514 0.220 RESID 21 (C): CA 55.230 55.230 58.852 -3.622 RESID 21 (C): CB 40.945 40.945 28.875 12.070 RESID 21 (C): H 8.282 8.282 8.481 -0.199 RESID 22 (A): HA 4.391 4.391 4.069 0.322 RESID 22 (A): CA 52.899 52.899 52.068 0.831 RESID 22 (A): CB 19.346 19.346 16.885 2.461 RESID 22 (A): H 8.119 8.119 8.280 -0.161 RESID 23 (G): CA 45.540 45.540 45.703 -0.163 RESID 23 (G): H 8.417 8.417 7.997 0.420 RESID 24 (T): HA 4.398 4.398 4.655 -0.258 RESID 24 (T): CA 61.740 61.740 60.580 1.161 RESID 24 (T): CB 69.900 69.900 69.354 0.546 RESID 24 (T): H 8.081 8.081 7.832 0.249 RESID 25 (I): HA 4.278 4.278 3.657 0.621 RESID 25 (I): CA 61.386 61.386 63.695 -2.309 RESID 25 (I): CB 38.489 38.489 37.629 0.860 RESID 25 (I): H 8.073 8.073 8.840 -0.767 RESID 26 (I): HA 4.240 4.240 4.412 -0.172 RESID 26 (I): CA 61.550 61.550 61.769 -0.219 RESID 26 (I): CB 38.379 38.379 38.705 -0.326 RESID 26 (I): H 8.114 8.114 8.074 0.040 RESID 27 (T): HA 4.186 4.186 4.689 -0.503 RESID 27 (T): CA 62.850 62.850 60.708 2.142 RESID 27 (T): CB 69.160 69.160 71.573 -2.413 RESID 27 (T): H 7.873 7.873 7.495 0.378 RESID 28 (A): HA 4.364 4.364 4.403 -0.039 RESID 28 (A): CA 52.828 52.828 52.374 0.454 RESID 28 (A): CB 18.956 18.956 19.137 -0.180 RESID 28 (A): H 8.114 8.114 8.489 -0.375 RESID 29 (C): HA 4.635 4.635 4.202 0.433 RESID 29 (C): CA 56.230 56.230 58.191 -1.960 RESID 29 (C): CB 41.976 41.976 25.090 16.886 RESID 29 (C): H 8.008 8.008 8.079 -0.071 RESID 30 (K): HA 4.371 4.371 4.249 0.122 RESID 30 (K): CA 56.500 56.500 56.980 -0.480 RESID 30 (K): CB 32.970 32.970 33.379 -0.409 RESID 30 (K): H 8.311 8.311 8.102 0.209 RESID 31 (N): HA 4.761 4.761 4.806 -0.045 RESID 31 (N): CA 53.583 53.583 52.479 1.104 RESID 31 (N): CB 39.178 39.178 38.471 0.707 RESID 31 (N): H 8.351 8.351 8.200 0.151 RESID 32 (C): HA 4.515 4.515 4.272 0.243 RESID 32 (C): CA 55.690 55.690 59.354 -3.664 RESID 32 (C): CB 34.190 34.190 26.455 7.735 RESID 32 (C): H 8.285 8.285 8.844 -0.559 N HA C CA CB H RESID 3 (R): ----- -0.333 ----- 1.019 -2.203 0.327 RESID 4 (G): ----- ----- ----- 0.687 ----- 0.110 RESID 5 (W): ----- -0.189 ----- 2.274 -0.385 0.269 RESID 6 (I): ----- -0.257 ----- -1.366 1.760 -0.236 RESID 12 (D): ----- -0.283 ----- 1.581 -2.647 0.351 RESID 13 (C): ----- -0.025 ----- -1.767 10.755 -0.865 RESID 14 (P): ----- 0.130 ----- -0.443 0.044 ----- RESID 15 (N): ----- 0.094 ----- -0.845 -0.284 0.350 RESID 16 (V): ----- -0.080 ----- 1.257 0.541 0.094 RESID 17 (I): ----- -0.317 ----- 2.144 -0.747 0.149 RESID 18 (S): ----- 0.003 ----- -1.901 0.998 -0.220 RESID 19 (S): ----- -0.069 ----- 1.444 0.473 0.370 RESID 20 (I): ----- 0.481 ----- -1.016 2.086 0.467 RESID 21 (C): ----- 0.220 ----- -3.622 12.070 -0.199 RESID 22 (A): ----- 0.322 ----- 0.831 2.461 -0.161 RESID 23 (G): ----- ----- ----- -0.163 ----- 0.420 RESID 24 (T): ----- -0.258 ----- 1.161 0.546 0.249 RESID 25 (I): ----- 0.621 ----- -2.309 0.860 -0.767 RESID 26 (I): ----- -0.172 ----- -0.219 -0.326 0.040 RESID 27 (T): ----- -0.503 ----- 2.142 -2.413 0.378 RESID 28 (A): ----- -0.039 ----- 0.454 -0.180 -0.375 RESID 29 (C): ----- 0.433 ----- -1.960 16.886 -0.071 RESID 30 (K): ----- 0.122 ----- -0.480 -0.409 0.209 RESID 31 (N): ----- -0.045 ----- 1.104 0.707 0.151 RESID 32 (C): ----- 0.243 ----- -3.664 7.735 -0.559 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 28 Average Difference: -0.047 +/- 0.296 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: 1.665 ppm Count: 26 Average Difference: 0.142 +/- 1.692 ppm DATA CS_STAT_INFO CB RMS: 5.172 ppm Count: 24 Average Difference: -2.041 +/- 4.855 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 25 Average Difference: -0.022 +/- 0.367 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.800 -0.147 RESID 2 (D): CA 54.278 54.278 54.467 -0.189 RESID 2 (D): CB 41.637 41.637 40.656 0.981 RESID 2 (D): H 8.656 8.656 8.592 0.064 RESID 3 (R): HA 4.246 4.246 4.491 -0.245 RESID 3 (R): CA 56.300 56.300 55.552 0.748 RESID 3 (R): CB 30.487 30.487 29.125 1.362 RESID 3 (R): H 8.540 8.540 8.093 0.447 RESID 4 (G): CA 45.373 45.373 45.294 0.079 RESID 4 (G): H 8.504 8.504 7.966 0.538 RESID 5 (W): HA 4.657 4.657 5.198 -0.541 RESID 5 (W): CA 57.200 57.200 56.705 0.495 RESID 5 (W): CB 29.618 29.618 31.473 -1.855 RESID 5 (W): H 7.943 7.943 7.902 0.041 RESID 6 (I): HA 4.009 4.009 4.265 -0.256 RESID 6 (I): CA 60.568 60.568 60.816 -0.248 RESID 6 (I): CB 39.279 39.279 38.704 0.575 RESID 6 (I): H 7.996 7.996 8.418 -0.422 RESID 12 (D): HA 4.520 4.520 4.715 -0.195 RESID 12 (D): CA 55.690 55.690 54.318 1.372 RESID 12 (D): CB 38.400 38.400 40.980 -2.580 RESID 12 (D): H 8.462 8.462 8.111 0.351 RESID 13 (C): HA 4.888 4.888 4.788 0.100 RESID 13 (C): CA 54.210 54.210 55.935 -1.725 RESID 13 (C): CB 38.039 38.039 25.888 12.151 RESID 13 (C): H 7.379 7.379 8.190 -0.811 RESID 14 (P): HA 4.376 4.376 4.429 -0.053 RESID 14 (P): CA 64.055 64.055 63.517 0.538 RESID 14 (P): CB 32.142 32.142 31.949 0.193 RESID 15 (N): HA 4.685 4.685 4.718 -0.033 RESID 15 (N): CA 53.645 53.645 52.456 1.188 RESID 15 (N): CB 38.632 38.632 39.372 -0.740 RESID 15 (N): H 8.574 8.574 7.688 0.886 RESID 16 (V): HA 4.136 4.136 3.809 0.327 RESID 16 (V): CA 62.669 62.669 63.040 -0.371 RESID 16 (V): CB 32.555 32.555 29.928 2.627 RESID 16 (V): H 7.763 7.763 8.424 -0.661 RESID 17 (I): HA 4.186 4.186 4.032 0.154 RESID 17 (I): CA 61.580 61.580 60.873 0.708 RESID 17 (I): CB 38.480 38.480 37.034 1.446 RESID 17 (I): H 8.210 8.210 8.039 0.171 RESID 18 (S): HA 4.486 4.486 4.466 0.020 RESID 18 (S): CA 58.520 58.520 57.530 0.990 RESID 18 (S): CB 63.880 63.880 64.515 -0.635 RESID 18 (S): H 8.318 8.318 7.494 0.824 RESID 19 (S): HA 4.483 4.483 4.352 0.131 RESID 19 (S): CA 59.080 59.080 60.355 -1.275 RESID 19 (S): CB 63.710 63.710 63.290 0.420 RESID 19 (S): H 8.335 8.335 8.436 -0.101 RESID 20 (I): HA 4.233 4.233 4.342 -0.109 RESID 20 (I): CA 61.890 61.890 59.806 2.084 RESID 20 (I): CB 38.500 38.500 41.162 -2.662 RESID 20 (I): H 8.002 8.002 7.320 0.682 RESID 21 (C): HA 4.734 4.734 4.180 0.554 RESID 21 (C): CA 55.230 55.230 61.186 -5.956 RESID 21 (C): CB 40.945 40.945 26.374 14.571 RESID 21 (C): H 8.282 8.282 8.506 -0.224 RESID 22 (A): HA 4.391 4.391 4.115 0.276 RESID 22 (A): CA 52.899 52.899 52.361 0.538 RESID 22 (A): CB 19.346 19.346 18.152 1.194 RESID 22 (A): H 8.119 8.119 8.092 0.027 RESID 23 (G): CA 45.540 45.540 44.542 0.998 RESID 23 (G): H 8.417 8.417 7.870 0.547 RESID 24 (T): HA 4.398 4.398 3.984 0.414 RESID 24 (T): CA 61.740 61.740 62.198 -0.458 RESID 24 (T): CB 69.900 69.900 68.023 1.877 RESID 24 (T): H 8.081 8.081 8.072 0.009 RESID 25 (I): HA 4.278 4.278 4.035 0.243 RESID 25 (I): CA 61.386 61.386 61.445 -0.059 RESID 25 (I): CB 38.489 38.489 38.378 0.111 RESID 25 (I): H 8.073 8.073 7.639 0.434 RESID 26 (I): HA 4.240 4.240 4.323 -0.083 RESID 26 (I): CA 61.550 61.550 62.217 -0.667 RESID 26 (I): CB 38.379 38.379 38.576 -0.197 RESID 26 (I): H 8.114 8.114 8.264 -0.150 RESID 27 (T): HA 4.186 4.186 4.373 -0.187 RESID 27 (T): CA 62.850 62.850 63.102 -0.253 RESID 27 (T): CB 69.160 69.160 68.778 0.382 RESID 27 (T): H 7.873 7.873 7.995 -0.122 RESID 28 (A): HA 4.364 4.364 4.490 -0.126 RESID 28 (A): CA 52.828 52.828 51.656 1.172 RESID 28 (A): CB 18.956 18.956 19.656 -0.700 RESID 28 (A): H 8.114 8.114 7.910 0.204 RESID 29 (C): HA 4.635 4.635 4.261 0.374 RESID 29 (C): CA 56.230 56.230 58.364 -2.134 RESID 29 (C): CB 41.976 41.976 26.631 15.345 RESID 29 (C): H 8.008 8.008 8.044 -0.036 RESID 30 (K): HA 4.371 4.371 3.981 0.390 RESID 30 (K): CA 56.500 56.500 57.707 -1.207 RESID 30 (K): CB 32.970 32.970 32.614 0.357 RESID 30 (K): H 8.311 8.311 8.638 -0.327 RESID 31 (N): HA 4.761 4.761 4.394 0.367 RESID 31 (N): CA 53.583 53.583 54.412 -0.829 RESID 31 (N): CB 39.178 39.178 37.449 1.729 RESID 31 (N): H 8.351 8.351 8.026 0.325 RESID 32 (C): HA 4.515 4.515 4.687 -0.172 RESID 32 (C): CA 55.690 55.690 58.073 -2.383 RESID 32 (C): CB 34.190 34.190 25.081 9.109 RESID 32 (C): H 8.285 8.285 8.679 -0.394 N HA C CA CB H RESID 3 (R): ----- -0.245 ----- 0.748 1.362 0.447 RESID 4 (G): ----- ----- ----- 0.079 ----- 0.538 RESID 5 (W): ----- -0.541 ----- 0.495 -1.855 0.041 RESID 6 (I): ----- -0.256 ----- -0.248 0.575 -0.422 RESID 12 (D): ----- -0.195 ----- 1.372 -2.580 0.351 RESID 13 (C): ----- 0.100 ----- -1.725 12.151 -0.811 RESID 14 (P): ----- -0.053 ----- 0.538 0.193 ----- RESID 15 (N): ----- -0.033 ----- 1.188 -0.740 0.886 RESID 16 (V): ----- 0.327 ----- -0.371 2.627 -0.661 RESID 17 (I): ----- 0.154 ----- 0.708 1.446 0.171 RESID 18 (S): ----- 0.020 ----- 0.990 -0.635 0.824 RESID 19 (S): ----- 0.131 ----- -1.275 0.420 -0.101 RESID 20 (I): ----- -0.109 ----- 2.084 -2.662 0.682 RESID 21 (C): ----- 0.554 ----- -5.956 14.571 -0.224 RESID 22 (A): ----- 0.276 ----- 0.538 1.194 0.027 RESID 23 (G): ----- ----- ----- 0.998 ----- 0.547 RESID 24 (T): ----- 0.414 ----- -0.458 1.877 0.009 RESID 25 (I): ----- 0.243 ----- -0.059 0.111 0.434 RESID 26 (I): ----- -0.083 ----- -0.667 -0.197 -0.150 RESID 27 (T): ----- -0.187 ----- -0.253 0.382 -0.122 RESID 28 (A): ----- -0.126 ----- 1.172 -0.700 0.204 RESID 29 (C): ----- 0.374 ----- -2.134 15.345 -0.036 RESID 30 (K): ----- 0.390 ----- -1.207 0.357 -0.327 RESID 31 (N): ----- 0.367 ----- -0.829 1.729 0.325 RESID 32 (C): ----- -0.172 ----- -2.383 9.109 -0.394 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 28 Average Difference: -0.050 +/- 0.259 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: 1.597 ppm Count: 26 Average Difference: 0.263 +/- 1.606 ppm DATA CS_STAT_INFO CB RMS: 5.468 ppm Count: 24 Average Difference: -2.294 +/- 5.070 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 25 Average Difference: -0.092 +/- 0.439 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.655 -0.002 RESID 2 (D): CA 54.278 54.278 54.630 -0.352 RESID 2 (D): CB 41.637 41.637 41.179 0.458 RESID 2 (D): H 8.656 8.656 8.348 0.308 RESID 3 (R): HA 4.246 4.246 4.454 -0.208 RESID 3 (R): CA 56.300 56.300 57.435 -1.135 RESID 3 (R): CB 30.487 30.487 31.270 -0.783 RESID 3 (R): H 8.540 8.540 8.220 0.320 RESID 4 (G): CA 45.373 45.373 44.777 0.596 RESID 4 (G): H 8.504 8.504 7.876 0.628 RESID 5 (W): HA 4.657 4.657 4.318 0.339 RESID 5 (W): CA 57.200 57.200 56.822 0.378 RESID 5 (W): CB 29.618 29.618 29.530 0.088 RESID 5 (W): H 7.943 7.943 7.786 0.157 RESID 6 (I): HA 4.009 4.009 4.101 -0.092 RESID 6 (I): CA 60.568 60.568 62.216 -1.648 RESID 6 (I): CB 39.279 39.279 38.301 0.978 RESID 6 (I): H 7.996 7.996 8.356 -0.360 RESID 12 (D): HA 4.520 4.520 4.787 -0.267 RESID 12 (D): CA 55.690 55.690 53.800 1.890 RESID 12 (D): CB 38.400 38.400 40.590 -2.190 RESID 12 (D): H 8.462 8.462 8.531 -0.069 RESID 13 (C): HA 4.888 4.888 4.780 0.108 RESID 13 (C): CA 54.210 54.210 55.795 -1.585 RESID 13 (C): CB 38.039 38.039 28.686 9.353 RESID 13 (C): H 7.379 7.379 7.746 -0.367 RESID 14 (P): HA 4.376 4.376 4.471 -0.095 RESID 14 (P): CA 64.055 64.055 63.375 0.680 RESID 14 (P): CB 32.142 32.142 29.815 2.327 RESID 15 (N): HA 4.685 4.685 4.777 -0.092 RESID 15 (N): CA 53.645 53.645 51.770 1.875 RESID 15 (N): CB 38.632 38.632 40.178 -1.546 RESID 15 (N): H 8.574 8.574 8.147 0.427 RESID 16 (V): HA 4.136 4.136 3.777 0.359 RESID 16 (V): CA 62.669 62.669 63.503 -0.834 RESID 16 (V): CB 32.555 32.555 30.081 2.474 RESID 16 (V): H 7.763 7.763 8.466 -0.703 RESID 17 (I): HA 4.186 4.186 4.094 0.092 RESID 17 (I): CA 61.580 61.580 61.830 -0.250 RESID 17 (I): CB 38.480 38.480 37.429 1.051 RESID 17 (I): H 8.210 8.210 8.204 0.006 RESID 18 (S): HA 4.486 4.486 4.405 0.081 RESID 18 (S): CA 58.520 58.520 58.697 -0.177 RESID 18 (S): CB 63.880 63.880 64.196 -0.316 RESID 18 (S): H 8.318 8.318 8.107 0.211 RESID 19 (S): HA 4.483 4.483 4.549 -0.066 RESID 19 (S): CA 59.080 59.080 59.221 -0.141 RESID 19 (S): CB 63.710 63.710 63.283 0.427 RESID 19 (S): H 8.335 8.335 7.825 0.510 RESID 20 (I): HA 4.233 4.233 3.871 0.362 RESID 20 (I): CA 61.890 61.890 61.732 0.158 RESID 20 (I): CB 38.500 38.500 38.819 -0.319 RESID 20 (I): H 8.002 8.002 8.377 -0.375 RESID 21 (C): HA 4.734 4.734 4.463 0.271 RESID 21 (C): CA 55.230 55.230 58.626 -3.396 RESID 21 (C): CB 40.945 40.945 24.714 16.231 RESID 21 (C): H 8.282 8.282 8.525 -0.243 RESID 22 (A): HA 4.391 4.391 4.654 -0.263 RESID 22 (A): CA 52.899 52.899 51.258 1.641 RESID 22 (A): CB 19.346 19.346 19.039 0.307 RESID 22 (A): H 8.119 8.119 8.187 -0.068 RESID 23 (G): CA 45.540 45.540 44.541 0.999 RESID 23 (G): H 8.417 8.417 7.735 0.682 RESID 24 (T): HA 4.398 4.398 4.095 0.303 RESID 24 (T): CA 61.740 61.740 63.685 -1.945 RESID 24 (T): CB 69.900 69.900 68.107 1.793 RESID 24 (T): H 8.081 8.081 8.471 -0.390 RESID 25 (I): HA 4.278 4.278 4.422 -0.144 RESID 25 (I): CA 61.386 61.386 61.114 0.272 RESID 25 (I): CB 38.489 38.489 39.399 -0.910 RESID 25 (I): H 8.073 8.073 7.755 0.318 RESID 26 (I): HA 4.240 4.240 4.425 -0.185 RESID 26 (I): CA 61.550 61.550 60.382 1.168 RESID 26 (I): CB 38.379 38.379 40.051 -1.672 RESID 26 (I): H 8.114 8.114 7.745 0.369 RESID 27 (T): HA 4.186 4.186 4.113 0.073 RESID 27 (T): CA 62.850 62.850 64.897 -2.046 RESID 27 (T): CB 69.160 69.160 68.869 0.291 RESID 27 (T): H 7.873 7.873 8.580 -0.707 RESID 28 (A): HA 4.364 4.364 4.406 -0.042 RESID 28 (A): CA 52.828 52.828 51.569 1.260 RESID 28 (A): CB 18.956 18.956 20.122 -1.166 RESID 28 (A): H 8.114 8.114 7.862 0.252 RESID 29 (C): HA 4.635 4.635 4.198 0.437 RESID 29 (C): CA 56.230 56.230 59.227 -2.997 RESID 29 (C): CB 41.976 41.976 26.469 15.507 RESID 29 (C): H 8.008 8.008 8.527 -0.519 RESID 30 (K): HA 4.371 4.371 4.348 0.023 RESID 30 (K): CA 56.500 56.500 57.519 -1.019 RESID 30 (K): CB 32.970 32.970 33.455 -0.485 RESID 30 (K): H 8.311 8.311 8.549 -0.238 RESID 31 (N): HA 4.761 4.761 4.926 -0.165 RESID 31 (N): CA 53.583 53.583 52.480 1.103 RESID 31 (N): CB 39.178 39.178 39.872 -0.694 RESID 31 (N): H 8.351 8.351 7.916 0.435 RESID 32 (C): HA 4.515 4.515 4.721 -0.206 RESID 32 (C): CA 55.690 55.690 58.908 -3.218 RESID 32 (C): CB 34.190 34.190 27.275 6.915 RESID 32 (C): H 8.285 8.285 8.482 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.208 ----- -1.135 -0.783 0.320 RESID 4 (G): ----- ----- ----- 0.596 ----- 0.628 RESID 5 (W): ----- 0.339 ----- 0.378 0.088 0.157 RESID 6 (I): ----- -0.092 ----- -1.648 0.978 -0.360 RESID 12 (D): ----- -0.267 ----- 1.890 -2.190 -0.069 RESID 13 (C): ----- 0.108 ----- -1.585 9.353 -0.367 RESID 14 (P): ----- -0.095 ----- 0.680 2.327 ----- RESID 15 (N): ----- -0.092 ----- 1.875 -1.546 0.427 RESID 16 (V): ----- 0.359 ----- -0.834 2.474 -0.703 RESID 17 (I): ----- 0.092 ----- -0.250 1.051 0.006 RESID 18 (S): ----- 0.081 ----- -0.177 -0.316 0.211 RESID 19 (S): ----- -0.066 ----- -0.141 0.427 0.510 RESID 20 (I): ----- 0.362 ----- 0.158 -0.319 -0.375 RESID 21 (C): ----- 0.271 ----- -3.396 16.231 -0.243 RESID 22 (A): ----- -0.263 ----- 1.641 0.307 -0.068 RESID 23 (G): ----- ----- ----- 0.999 ----- 0.682 RESID 24 (T): ----- 0.303 ----- -1.945 1.793 -0.390 RESID 25 (I): ----- -0.144 ----- 0.272 -0.910 0.318 RESID 26 (I): ----- -0.185 ----- 1.168 -1.672 0.369 RESID 27 (T): ----- 0.073 ----- -2.046 0.291 -0.707 RESID 28 (A): ----- -0.042 ----- 1.260 -1.166 0.252 RESID 29 (C): ----- 0.437 ----- -2.997 15.507 -0.519 RESID 30 (K): ----- 0.023 ----- -1.019 -0.485 -0.238 RESID 31 (N): ----- -0.165 ----- 1.103 -0.694 0.435 RESID 32 (C): ----- -0.206 ----- -3.218 6.915 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 28 Average Difference: -0.017 +/- 0.203 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: 1.561 ppm Count: 26 Average Difference: 0.336 +/- 1.554 ppm DATA CS_STAT_INFO CB RMS: 5.285 ppm Count: 24 Average Difference: -2.005 +/- 4.995 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 25 Average Difference: -0.015 +/- 0.410 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 5.291 -0.638 RESID 2 (D): CA 54.278 54.278 53.716 0.562 RESID 2 (D): CB 41.637 41.637 42.684 -1.047 RESID 2 (D): H 8.656 8.656 8.662 -0.006 RESID 3 (R): HA 4.246 4.246 4.561 -0.315 RESID 3 (R): CA 56.300 56.300 55.430 0.870 RESID 3 (R): CB 30.487 30.487 32.652 -2.165 RESID 3 (R): H 8.540 8.540 8.375 0.165 RESID 4 (G): CA 45.373 45.373 45.073 0.300 RESID 4 (G): H 8.504 8.504 8.635 -0.131 RESID 5 (W): HA 4.657 4.657 5.193 -0.536 RESID 5 (W): CA 57.200 57.200 56.569 0.631 RESID 5 (W): CB 29.618 29.618 31.068 -1.450 RESID 5 (W): H 7.943 7.943 7.835 0.108 RESID 6 (I): HA 4.009 4.009 4.151 -0.141 RESID 6 (I): CA 60.568 60.568 60.688 -0.120 RESID 6 (I): CB 39.279 39.279 37.247 2.032 RESID 6 (I): H 7.996 7.996 8.355 -0.359 RESID 12 (D): HA 4.520 4.520 4.757 -0.237 RESID 12 (D): CA 55.690 55.690 54.346 1.343 RESID 12 (D): CB 38.400 38.400 41.091 -2.691 RESID 12 (D): H 8.462 8.462 8.259 0.203 RESID 13 (C): HA 4.888 4.888 4.812 0.076 RESID 13 (C): CA 54.210 54.210 55.487 -1.278 RESID 13 (C): CB 38.039 38.039 26.755 11.284 RESID 13 (C): H 7.379 7.379 7.803 -0.424 RESID 14 (P): HA 4.376 4.376 4.414 -0.038 RESID 14 (P): CA 64.055 64.055 64.787 -0.732 RESID 14 (P): CB 32.142 32.142 32.154 -0.012 RESID 15 (N): HA 4.685 4.685 4.651 0.034 RESID 15 (N): CA 53.645 53.645 53.329 0.316 RESID 15 (N): CB 38.632 38.632 39.596 -0.964 RESID 15 (N): H 8.574 8.574 8.295 0.279 RESID 16 (V): HA 4.136 4.136 3.887 0.249 RESID 16 (V): CA 62.669 62.669 63.466 -0.797 RESID 16 (V): CB 32.555 32.555 31.827 0.728 RESID 16 (V): H 7.763 7.763 7.781 -0.018 RESID 17 (I): HA 4.186 4.186 4.494 -0.308 RESID 17 (I): CA 61.580 61.580 60.362 1.218 RESID 17 (I): CB 38.480 38.480 39.142 -0.662 RESID 17 (I): H 8.210 8.210 8.207 0.003 RESID 18 (S): HA 4.486 4.486 4.123 0.363 RESID 18 (S): CA 58.520 58.520 60.703 -2.183 RESID 18 (S): CB 63.880 63.880 63.001 0.879 RESID 18 (S): H 8.318 8.318 8.728 -0.410 RESID 19 (S): HA 4.483 4.483 4.559 -0.076 RESID 19 (S): CA 59.080 59.080 58.503 0.577 RESID 19 (S): CB 63.710 63.710 63.568 0.142 RESID 19 (S): H 8.335 8.335 8.187 0.148 RESID 20 (I): HA 4.233 4.233 3.789 0.444 RESID 20 (I): CA 61.890 61.890 61.998 -0.108 RESID 20 (I): CB 38.500 38.500 39.116 -0.616 RESID 20 (I): H 8.002 8.002 7.933 0.069 RESID 21 (C): HA 4.734 4.734 4.230 0.504 RESID 21 (C): CA 55.230 55.230 59.336 -4.106 RESID 21 (C): CB 40.945 40.945 27.436 13.509 RESID 21 (C): H 8.282 8.282 8.772 -0.490 RESID 22 (A): HA 4.391 4.391 4.438 -0.047 RESID 22 (A): CA 52.899 52.899 51.828 1.071 RESID 22 (A): CB 19.346 19.346 20.166 -0.820 RESID 22 (A): H 8.119 8.119 7.346 0.773 RESID 23 (G): CA 45.540 45.540 46.610 -1.070 RESID 23 (G): H 8.417 8.417 8.784 -0.367 RESID 24 (T): HA 4.398 4.398 4.462 -0.064 RESID 24 (T): CA 61.740 61.740 62.128 -0.388 RESID 24 (T): CB 69.900 69.900 69.743 0.157 RESID 24 (T): H 8.081 8.081 8.232 -0.151 RESID 25 (I): HA 4.278 4.278 4.594 -0.316 RESID 25 (I): CA 61.386 61.386 60.709 0.677 RESID 25 (I): CB 38.489 38.489 39.476 -0.987 RESID 25 (I): H 8.073 8.073 7.601 0.472 RESID 26 (I): HA 4.240 4.240 3.678 0.562 RESID 26 (I): CA 61.550 61.550 63.534 -1.984 RESID 26 (I): CB 38.379 38.379 35.999 2.380 RESID 26 (I): H 8.114 8.114 8.816 -0.702 RESID 27 (T): HA 4.186 4.186 4.487 -0.301 RESID 27 (T): CA 62.850 62.850 61.100 1.750 RESID 27 (T): CB 69.160 69.160 70.142 -0.982 RESID 27 (T): H 7.873 7.873 8.119 -0.246 RESID 28 (A): HA 4.364 4.364 4.666 -0.302 RESID 28 (A): CA 52.828 52.828 52.029 0.799 RESID 28 (A): CB 18.956 18.956 19.687 -0.731 RESID 28 (A): H 8.114 8.114 8.517 -0.403 RESID 29 (C): HA 4.635 4.635 4.193 0.442 RESID 29 (C): CA 56.230 56.230 58.677 -2.447 RESID 29 (C): CB 41.976 41.976 24.610 17.366 RESID 29 (C): H 8.008 8.008 8.469 -0.461 RESID 30 (K): HA 4.371 4.371 4.305 0.066 RESID 30 (K): CA 56.500 56.500 57.086 -0.586 RESID 30 (K): CB 32.970 32.970 33.489 -0.519 RESID 30 (K): H 8.311 8.311 8.317 -0.006 RESID 31 (N): HA 4.761 4.761 4.976 -0.215 RESID 31 (N): CA 53.583 53.583 52.571 1.012 RESID 31 (N): CB 39.178 39.178 39.581 -0.403 RESID 31 (N): H 8.351 8.351 7.884 0.467 RESID 32 (C): HA 4.515 4.515 4.713 -0.198 RESID 32 (C): CA 55.690 55.690 59.610 -3.920 RESID 32 (C): CB 34.190 34.190 28.567 5.622 RESID 32 (C): H 8.285 8.285 8.581 -0.296 N HA C CA CB H RESID 3 (R): ----- -0.315 ----- 0.870 -2.165 0.165 RESID 4 (G): ----- ----- ----- 0.300 ----- -0.131 RESID 5 (W): ----- -0.536 ----- 0.631 -1.450 0.108 RESID 6 (I): ----- -0.141 ----- -0.120 2.032 -0.359 RESID 12 (D): ----- -0.237 ----- 1.343 -2.691 0.203 RESID 13 (C): ----- 0.076 ----- -1.278 11.284 -0.424 RESID 14 (P): ----- -0.038 ----- -0.732 -0.012 ----- RESID 15 (N): ----- 0.034 ----- 0.316 -0.964 0.279 RESID 16 (V): ----- 0.249 ----- -0.797 0.728 -0.018 RESID 17 (I): ----- -0.308 ----- 1.218 -0.662 0.003 RESID 18 (S): ----- 0.363 ----- -2.183 0.879 -0.410 RESID 19 (S): ----- -0.076 ----- 0.577 0.142 0.148 RESID 20 (I): ----- 0.444 ----- -0.108 -0.616 0.069 RESID 21 (C): ----- 0.504 ----- -4.106 13.509 -0.490 RESID 22 (A): ----- -0.047 ----- 1.071 -0.820 0.773 RESID 23 (G): ----- ----- ----- -1.070 ----- -0.367 RESID 24 (T): ----- -0.064 ----- -0.388 0.157 -0.151 RESID 25 (I): ----- -0.316 ----- 0.677 -0.987 0.472 RESID 26 (I): ----- 0.562 ----- -1.984 2.380 -0.702 RESID 27 (T): ----- -0.301 ----- 1.750 -0.982 -0.246 RESID 28 (A): ----- -0.302 ----- 0.799 -0.731 -0.403 RESID 29 (C): ----- 0.442 ----- -2.447 17.366 -0.461 RESID 30 (K): ----- 0.066 ----- -0.586 -0.519 -0.006 RESID 31 (N): ----- -0.215 ----- 1.012 -0.403 0.467 RESID 32 (C): ----- -0.198 ----- -3.920 5.622 -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: 0.325 ppm Count: 28 Average Difference: 0.004 +/- 0.331 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: 1.557 ppm Count: 26 Average Difference: 0.331 +/- 1.551 ppm DATA CS_STAT_INFO CB RMS: 5.302 ppm Count: 24 Average Difference: -1.669 +/- 5.141 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 25 Average Difference: 0.071 +/- 0.354 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.787 -0.134 RESID 2 (D): CA 54.278 54.278 54.302 -0.024 RESID 2 (D): CB 41.637 41.637 41.279 0.358 RESID 2 (D): H 8.656 8.656 8.150 0.506 RESID 3 (R): HA 4.246 4.246 4.495 -0.249 RESID 3 (R): CA 56.300 56.300 56.031 0.269 RESID 3 (R): CB 30.487 30.487 30.362 0.125 RESID 3 (R): H 8.540 8.540 7.859 0.681 RESID 4 (G): CA 45.373 45.373 44.764 0.609 RESID 4 (G): H 8.504 8.504 8.119 0.385 RESID 5 (W): HA 4.657 4.657 4.553 0.104 RESID 5 (W): CA 57.200 57.200 58.609 -1.409 RESID 5 (W): CB 29.618 29.618 29.628 -0.010 RESID 5 (W): H 7.943 7.943 8.382 -0.439 RESID 6 (I): HA 4.009 4.009 3.901 0.108 RESID 6 (I): CA 60.568 60.568 61.823 -1.255 RESID 6 (I): CB 39.279 39.279 36.781 2.498 RESID 6 (I): H 7.996 7.996 8.109 -0.113 RESID 12 (D): HA 4.520 4.520 4.754 -0.234 RESID 12 (D): CA 55.690 55.690 54.305 1.385 RESID 12 (D): CB 38.400 38.400 40.812 -2.412 RESID 12 (D): H 8.462 8.462 8.322 0.140 RESID 13 (C): HA 4.888 4.888 4.860 0.028 RESID 13 (C): CA 54.210 54.210 56.283 -2.073 RESID 13 (C): CB 38.039 38.039 25.976 12.063 RESID 13 (C): H 7.379 7.379 8.158 -0.779 RESID 14 (P): HA 4.376 4.376 4.255 0.121 RESID 14 (P): CA 64.055 64.055 64.233 -0.178 RESID 14 (P): CB 32.142 32.142 32.042 0.100 RESID 15 (N): HA 4.685 4.685 4.759 -0.074 RESID 15 (N): CA 53.645 53.645 52.507 1.138 RESID 15 (N): CB 38.632 38.632 40.185 -1.554 RESID 15 (N): H 8.574 8.574 7.968 0.606 RESID 16 (V): HA 4.136 4.136 4.216 -0.080 RESID 16 (V): CA 62.669 62.669 61.350 1.319 RESID 16 (V): CB 32.555 32.555 33.631 -1.076 RESID 16 (V): H 7.763 7.763 8.253 -0.490 RESID 17 (I): HA 4.186 4.186 4.580 -0.394 RESID 17 (I): CA 61.580 61.580 59.915 1.665 RESID 17 (I): CB 38.480 38.480 39.336 -0.855 RESID 17 (I): H 8.210 8.210 8.331 -0.121 RESID 18 (S): HA 4.486 4.486 4.183 0.303 RESID 18 (S): CA 58.520 58.520 60.579 -2.059 RESID 18 (S): CB 63.880 63.880 63.220 0.660 RESID 18 (S): H 8.318 8.318 8.564 -0.246 RESID 19 (S): HA 4.483 4.483 4.320 0.163 RESID 19 (S): CA 59.080 59.080 59.894 -0.813 RESID 19 (S): CB 63.710 63.710 63.438 0.272 RESID 19 (S): H 8.335 8.335 7.880 0.455 RESID 20 (I): HA 4.233 4.233 4.309 -0.076 RESID 20 (I): CA 61.890 61.890 59.564 2.326 RESID 20 (I): CB 38.500 38.500 40.447 -1.947 RESID 20 (I): H 8.002 8.002 7.531 0.471 RESID 21 (C): HA 4.734 4.734 4.345 0.389 RESID 21 (C): CA 55.230 55.230 60.483 -5.253 RESID 21 (C): CB 40.945 40.945 27.244 13.701 RESID 21 (C): H 8.282 8.282 8.793 -0.511 RESID 22 (A): HA 4.391 4.391 4.383 0.008 RESID 22 (A): CA 52.899 52.899 52.231 0.668 RESID 22 (A): CB 19.346 19.346 19.310 0.036 RESID 22 (A): H 8.119 8.119 8.197 -0.078 RESID 23 (G): CA 45.540 45.540 45.634 -0.094 RESID 23 (G): H 8.417 8.417 8.286 0.131 RESID 24 (T): HA 4.398 4.398 4.723 -0.325 RESID 24 (T): CA 61.740 61.740 60.254 1.486 RESID 24 (T): CB 69.900 69.900 70.852 -0.952 RESID 24 (T): H 8.081 8.081 7.804 0.277 RESID 25 (I): HA 4.278 4.278 4.278 -0.000 RESID 25 (I): CA 61.386 61.386 61.241 0.145 RESID 25 (I): CB 38.489 38.489 36.686 1.803 RESID 25 (I): H 8.073 8.073 8.393 -0.320 RESID 26 (I): HA 4.240 4.240 4.222 0.018 RESID 26 (I): CA 61.550 61.550 60.375 1.175 RESID 26 (I): CB 38.379 38.379 40.708 -2.329 RESID 26 (I): H 8.114 8.114 7.568 0.546 RESID 27 (T): HA 4.186 4.186 4.152 0.034 RESID 27 (T): CA 62.850 62.850 62.970 -0.120 RESID 27 (T): CB 69.160 69.160 69.295 -0.135 RESID 27 (T): H 7.873 7.873 8.081 -0.208 RESID 28 (A): HA 4.364 4.364 4.094 0.270 RESID 28 (A): CA 52.828 52.828 54.112 -1.284 RESID 28 (A): CB 18.956 18.956 19.062 -0.106 RESID 28 (A): H 8.114 8.114 8.517 -0.403 RESID 29 (C): HA 4.635 4.635 4.539 0.096 RESID 29 (C): CA 56.230 56.230 56.719 -0.489 RESID 29 (C): CB 41.976 41.976 24.741 17.235 RESID 29 (C): H 8.008 8.008 8.137 -0.129 RESID 30 (K): HA 4.371 4.371 4.805 -0.434 RESID 30 (K): CA 56.500 56.500 56.730 -0.230 RESID 30 (K): CB 32.970 32.970 33.648 -0.678 RESID 30 (K): H 8.311 8.311 8.437 -0.126 RESID 31 (N): HA 4.761 4.761 4.729 0.032 RESID 31 (N): CA 53.583 53.583 52.421 1.162 RESID 31 (N): CB 39.178 39.178 38.534 0.644 RESID 31 (N): H 8.351 8.351 7.944 0.407 RESID 32 (C): HA 4.515 4.515 4.538 -0.023 RESID 32 (C): CA 55.690 55.690 59.401 -3.711 RESID 32 (C): CB 34.190 34.190 26.908 7.282 RESID 32 (C): H 8.285 8.285 8.543 -0.258 N HA C CA CB H RESID 3 (R): ----- -0.249 ----- 0.269 0.125 0.681 RESID 4 (G): ----- ----- ----- 0.609 ----- 0.385 RESID 5 (W): ----- 0.104 ----- -1.409 -0.010 -0.439 RESID 6 (I): ----- 0.108 ----- -1.255 2.498 -0.113 RESID 12 (D): ----- -0.234 ----- 1.385 -2.412 0.140 RESID 13 (C): ----- 0.028 ----- -2.073 12.063 -0.779 RESID 14 (P): ----- 0.121 ----- -0.178 0.100 ----- RESID 15 (N): ----- -0.074 ----- 1.138 -1.554 0.606 RESID 16 (V): ----- -0.080 ----- 1.319 -1.076 -0.490 RESID 17 (I): ----- -0.394 ----- 1.665 -0.855 -0.121 RESID 18 (S): ----- 0.303 ----- -2.059 0.660 -0.246 RESID 19 (S): ----- 0.163 ----- -0.813 0.272 0.455 RESID 20 (I): ----- -0.076 ----- 2.326 -1.947 0.471 RESID 21 (C): ----- 0.389 ----- -5.253 13.701 -0.511 RESID 22 (A): ----- 0.008 ----- 0.668 0.036 -0.078 RESID 23 (G): ----- ----- ----- -0.094 ----- 0.131 RESID 24 (T): ----- -0.325 ----- 1.486 -0.952 0.277 RESID 25 (I): ----- -0.000 ----- 0.145 1.803 -0.320 RESID 26 (I): ----- 0.018 ----- 1.175 -2.329 0.546 RESID 27 (T): ----- 0.034 ----- -0.120 -0.135 -0.208 RESID 28 (A): ----- 0.270 ----- -1.284 -0.106 -0.403 RESID 29 (C): ----- 0.096 ----- -0.489 17.235 -0.129 RESID 30 (K): ----- -0.434 ----- -0.230 -0.678 -0.126 RESID 31 (N): ----- 0.032 ----- 1.162 0.644 0.407 RESID 32 (C): ----- -0.023 ----- -3.711 7.282 -0.258 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 28 Average Difference: -0.030 +/- 0.226 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: 1.700 ppm Count: 26 Average Difference: 0.217 +/- 1.719 ppm DATA CS_STAT_INFO CB RMS: 5.457 ppm Count: 24 Average Difference: -1.864 +/- 5.239 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 25 Average Difference: -0.015 +/- 0.410 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.787 -0.134 RESID 2 (D): CA 54.278 54.278 53.619 0.659 RESID 2 (D): CB 41.637 41.637 41.572 0.065 RESID 2 (D): H 8.656 8.656 8.373 0.283 RESID 3 (R): HA 4.246 4.246 4.578 -0.332 RESID 3 (R): CA 56.300 56.300 55.543 0.757 RESID 3 (R): CB 30.487 30.487 30.541 -0.054 RESID 3 (R): H 8.540 8.540 8.348 0.192 RESID 4 (G): CA 45.373 45.373 44.249 1.124 RESID 4 (G): H 8.504 8.504 8.385 0.119 RESID 5 (W): HA 4.657 4.657 4.618 0.039 RESID 5 (W): CA 57.200 57.200 54.824 2.376 RESID 5 (W): CB 29.618 29.618 29.634 -0.016 RESID 5 (W): H 7.943 7.943 7.322 0.621 RESID 6 (I): HA 4.009 4.009 4.432 -0.423 RESID 6 (I): CA 60.568 60.568 61.604 -1.036 RESID 6 (I): CB 39.279 39.279 37.711 1.568 RESID 6 (I): H 7.996 7.996 8.248 -0.252 RESID 12 (D): HA 4.520 4.520 4.561 -0.041 RESID 12 (D): CA 55.690 55.690 54.712 0.978 RESID 12 (D): CB 38.400 38.400 40.990 -2.590 RESID 12 (D): H 8.462 8.462 8.348 0.114 RESID 13 (C): HA 4.888 4.888 4.468 0.420 RESID 13 (C): CA 54.210 54.210 57.304 -3.094 RESID 13 (C): CB 38.039 38.039 25.637 12.402 RESID 13 (C): H 7.379 7.379 8.297 -0.918 RESID 14 (P): HA 4.376 4.376 4.205 0.171 RESID 14 (P): CA 64.055 64.055 64.095 -0.040 RESID 14 (P): CB 32.142 32.142 32.029 0.113 RESID 15 (N): HA 4.685 4.685 4.752 -0.067 RESID 15 (N): CA 53.645 53.645 53.023 0.622 RESID 15 (N): CB 38.632 38.632 40.330 -1.698 RESID 15 (N): H 8.574 8.574 7.757 0.817 RESID 16 (V): HA 4.136 4.136 4.293 -0.157 RESID 16 (V): CA 62.669 62.669 62.333 0.336 RESID 16 (V): CB 32.555 32.555 31.890 0.665 RESID 16 (V): H 7.763 7.763 8.677 -0.914 RESID 17 (I): HA 4.186 4.186 4.312 -0.126 RESID 17 (I): CA 61.580 61.580 61.759 -0.179 RESID 17 (I): CB 38.480 38.480 37.895 0.585 RESID 17 (I): H 8.210 8.210 8.525 -0.316 RESID 18 (S): HA 4.486 4.486 4.545 -0.059 RESID 18 (S): CA 58.520 58.520 59.244 -0.724 RESID 18 (S): CB 63.880 63.880 63.749 0.131 RESID 18 (S): H 8.318 8.318 7.852 0.466 RESID 19 (S): HA 4.483 4.483 4.389 0.094 RESID 19 (S): CA 59.080 59.080 60.172 -1.092 RESID 19 (S): CB 63.710 63.710 63.438 0.272 RESID 19 (S): H 8.335 8.335 8.208 0.127 RESID 20 (I): HA 4.233 4.233 4.236 -0.003 RESID 20 (I): CA 61.890 61.890 60.582 1.308 RESID 20 (I): CB 38.500 38.500 38.074 0.426 RESID 20 (I): H 8.002 8.002 7.965 0.037 RESID 21 (C): HA 4.734 4.734 4.178 0.556 RESID 21 (C): CA 55.230 55.230 59.085 -3.855 RESID 21 (C): CB 40.945 40.945 25.723 15.222 RESID 21 (C): H 8.282 8.282 8.575 -0.293 RESID 22 (A): HA 4.391 4.391 4.060 0.331 RESID 22 (A): CA 52.899 52.899 53.223 -0.324 RESID 22 (A): CB 19.346 19.346 18.017 1.329 RESID 22 (A): H 8.119 8.119 8.296 -0.177 RESID 23 (G): CA 45.540 45.540 45.643 -0.103 RESID 23 (G): H 8.417 8.417 8.357 0.060 RESID 24 (T): HA 4.398 4.398 4.534 -0.136 RESID 24 (T): CA 61.740 61.740 60.728 1.012 RESID 24 (T): CB 69.900 69.900 71.589 -1.689 RESID 24 (T): H 8.081 8.081 7.852 0.229 RESID 25 (I): HA 4.278 4.278 4.721 -0.443 RESID 25 (I): CA 61.386 61.386 60.961 0.425 RESID 25 (I): CB 38.489 38.489 38.988 -0.499 RESID 25 (I): H 8.073 8.073 8.350 -0.277 RESID 26 (I): HA 4.240 4.240 4.426 -0.186 RESID 26 (I): CA 61.550 61.550 61.326 0.224 RESID 26 (I): CB 38.379 38.379 38.668 -0.289 RESID 26 (I): H 8.114 8.114 7.865 0.249 RESID 27 (T): HA 4.186 4.186 4.469 -0.283 RESID 27 (T): CA 62.850 62.850 62.123 0.727 RESID 27 (T): CB 69.160 69.160 69.301 -0.141 RESID 27 (T): H 7.873 7.873 8.776 -0.903 RESID 28 (A): HA 4.364 4.364 4.681 -0.317 RESID 28 (A): CA 52.828 52.828 51.916 0.912 RESID 28 (A): CB 18.956 18.956 19.853 -0.897 RESID 28 (A): H 8.114 8.114 8.357 -0.243 RESID 29 (C): HA 4.635 4.635 4.804 -0.169 RESID 29 (C): CA 56.230 56.230 56.728 -0.498 RESID 29 (C): CB 41.976 41.976 24.931 17.045 RESID 29 (C): H 8.008 8.008 8.414 -0.406 RESID 30 (K): HA 4.371 4.371 4.208 0.163 RESID 30 (K): CA 56.500 56.500 57.446 -0.946 RESID 30 (K): CB 32.970 32.970 32.752 0.218 RESID 30 (K): H 8.311 8.311 7.941 0.370 RESID 31 (N): HA 4.761 4.761 4.647 0.114 RESID 31 (N): CA 53.583 53.583 53.482 0.101 RESID 31 (N): CB 39.178 39.178 37.894 1.284 RESID 31 (N): H 8.351 8.351 8.231 0.120 RESID 32 (C): HA 4.515 4.515 4.397 0.118 RESID 32 (C): CA 55.690 55.690 60.464 -4.774 RESID 32 (C): CB 34.190 34.190 27.434 6.756 RESID 32 (C): H 8.285 8.285 8.712 -0.427 N HA C CA CB H RESID 3 (R): ----- -0.332 ----- 0.757 -0.054 0.192 RESID 4 (G): ----- ----- ----- 1.124 ----- 0.119 RESID 5 (W): ----- 0.039 ----- 2.376 -0.016 0.621 RESID 6 (I): ----- -0.423 ----- -1.036 1.568 -0.252 RESID 12 (D): ----- -0.041 ----- 0.978 -2.590 0.114 RESID 13 (C): ----- 0.420 ----- -3.094 12.402 -0.918 RESID 14 (P): ----- 0.171 ----- -0.040 0.113 ----- RESID 15 (N): ----- -0.067 ----- 0.622 -1.698 0.817 RESID 16 (V): ----- -0.157 ----- 0.336 0.665 -0.914 RESID 17 (I): ----- -0.126 ----- -0.179 0.585 -0.316 RESID 18 (S): ----- -0.059 ----- -0.724 0.131 0.466 RESID 19 (S): ----- 0.094 ----- -1.092 0.272 0.127 RESID 20 (I): ----- -0.003 ----- 1.308 0.426 0.037 RESID 21 (C): ----- 0.556 ----- -3.855 15.222 -0.293 RESID 22 (A): ----- 0.331 ----- -0.324 1.329 -0.177 RESID 23 (G): ----- ----- ----- -0.103 ----- 0.060 RESID 24 (T): ----- -0.136 ----- 1.012 -1.689 0.229 RESID 25 (I): ----- -0.443 ----- 0.425 -0.499 -0.277 RESID 26 (I): ----- -0.186 ----- 0.224 -0.289 0.249 RESID 27 (T): ----- -0.283 ----- 0.727 -0.141 -0.903 RESID 28 (A): ----- -0.317 ----- 0.912 -0.897 -0.243 RESID 29 (C): ----- -0.169 ----- -0.498 17.045 -0.406 RESID 30 (K): ----- 0.163 ----- -0.946 0.218 0.370 RESID 31 (N): ----- 0.114 ----- 0.101 1.284 0.120 RESID 32 (C): ----- 0.118 ----- -4.774 6.756 -0.427 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 28 Average Difference: -0.009 +/- 0.264 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: 1.581 ppm Count: 26 Average Difference: 0.196 +/- 1.600 ppm DATA CS_STAT_INFO CB RMS: 5.561 ppm Count: 24 Average Difference: -2.092 +/- 5.264 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 25 Average Difference: 0.053 +/- 0.451 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.653 4.653 4.960 -0.307 RESID 2 (D): CA 54.278 54.278 54.743 -0.465 RESID 2 (D): CB 41.637 41.637 41.374 0.263 RESID 2 (D): H 8.656 8.656 8.498 0.158 RESID 3 (R): HA 4.246 4.246 4.670 -0.424 RESID 3 (R): CA 56.300 56.300 56.392 -0.092 RESID 3 (R): CB 30.487 30.487 31.297 -0.810 RESID 3 (R): H 8.540 8.540 8.619 -0.079 RESID 4 (G): CA 45.373 45.373 44.568 0.805 RESID 4 (G): H 8.504 8.504 8.286 0.218 RESID 5 (W): HA 4.657 4.657 4.796 -0.139 RESID 5 (W): CA 57.200 57.200 57.256 -0.056 RESID 5 (W): CB 29.618 29.618 30.250 -0.632 RESID 5 (W): H 7.943 7.943 8.252 -0.309 RESID 6 (I): HA 4.009 4.009 4.409 -0.400 RESID 6 (I): CA 60.568 60.568 60.946 -0.378 RESID 6 (I): CB 39.279 39.279 37.960 1.319 RESID 6 (I): H 7.996 7.996 8.163 -0.167 RESID 12 (D): HA 4.520 4.520 4.802 -0.282 RESID 12 (D): CA 55.690 55.690 53.996 1.694 RESID 12 (D): CB 38.400 38.400 41.407 -3.007 RESID 12 (D): H 8.462 8.462 8.207 0.255 RESID 13 (C): HA 4.888 4.888 4.754 0.134 RESID 13 (C): CA 54.210 54.210 56.351 -2.141 RESID 13 (C): CB 38.039 38.039 27.968 10.071 RESID 13 (C): H 7.379 7.379 7.681 -0.302 RESID 14 (P): HA 4.376 4.376 4.645 -0.269 RESID 14 (P): CA 64.055 64.055 63.365 0.690 RESID 14 (P): CB 32.142 32.142 30.340 1.802 RESID 15 (N): HA 4.685 4.685 4.633 0.052 RESID 15 (N): CA 53.645 53.645 53.584 0.061 RESID 15 (N): CB 38.632 38.632 39.699 -1.067 RESID 15 (N): H 8.574 8.574 7.693 0.881 RESID 16 (V): HA 4.136 4.136 3.877 0.259 RESID 16 (V): CA 62.669 62.669 62.879 -0.210 RESID 16 (V): CB 32.555 32.555 31.866 0.689 RESID 16 (V): H 7.763 7.763 7.756 0.007 RESID 17 (I): HA 4.186 4.186 4.154 0.032 RESID 17 (I): CA 61.580 61.580 62.095 -0.515 RESID 17 (I): CB 38.480 38.480 37.473 1.007 RESID 17 (I): H 8.210 8.210 8.543 -0.333 RESID 18 (S): HA 4.486 4.486 4.645 -0.159 RESID 18 (S): CA 58.520 58.520 57.539 0.981 RESID 18 (S): CB 63.880 63.880 65.726 -1.846 RESID 18 (S): H 8.318 8.318 7.440 0.878 RESID 19 (S): HA 4.483 4.483 4.307 0.176 RESID 19 (S): CA 59.080 59.080 60.241 -1.161 RESID 19 (S): CB 63.710 63.710 62.829 0.881 RESID 19 (S): H 8.335 8.335 8.561 -0.226 RESID 20 (I): HA 4.233 4.233 4.069 0.164 RESID 20 (I): CA 61.890 61.890 60.983 0.907 RESID 20 (I): CB 38.500 38.500 40.706 -2.206 RESID 20 (I): H 8.002 8.002 7.849 0.153 RESID 21 (C): HA 4.734 4.734 4.657 0.077 RESID 21 (C): CA 55.230 55.230 59.086 -3.856 RESID 21 (C): CB 40.945 40.945 30.285 10.660 RESID 21 (C): H 8.282 8.282 8.574 -0.292 RESID 22 (A): HA 4.391 4.391 4.781 -0.390 RESID 22 (A): CA 52.899 52.899 51.470 1.429 RESID 22 (A): CB 19.346 19.346 20.366 -1.020 RESID 22 (A): H 8.119 8.119 7.549 0.570 RESID 23 (G): CA 45.540 45.540 45.585 -0.045 RESID 23 (G): H 8.417 8.417 8.385 0.032 RESID 24 (T): HA 4.398 4.398 4.023 0.375 RESID 24 (T): CA 61.740 61.740 62.898 -1.157 RESID 24 (T): CB 69.900 69.900 69.136 0.764 RESID 24 (T): H 8.081 8.081 8.099 -0.018 RESID 25 (I): HA 4.278 4.278 4.150 0.128 RESID 25 (I): CA 61.386 61.386 61.724 -0.338 RESID 25 (I): CB 38.489 38.489 38.594 -0.105 RESID 25 (I): H 8.073 8.073 8.210 -0.137 RESID 26 (I): HA 4.240 4.240 3.891 0.349 RESID 26 (I): CA 61.550 61.550 63.095 -1.545 RESID 26 (I): CB 38.379 38.379 38.018 0.361 RESID 26 (I): H 8.114 8.114 7.938 0.176 RESID 27 (T): HA 4.186 4.186 4.569 -0.383 RESID 27 (T): CA 62.850 62.850 60.249 2.601 RESID 27 (T): CB 69.160 69.160 72.213 -3.053 RESID 27 (T): H 7.873 7.873 7.512 0.361 RESID 28 (A): HA 4.364 4.364 4.443 -0.079 RESID 28 (A): CA 52.828 52.828 53.130 -0.302 RESID 28 (A): CB 18.956 18.956 19.870 -0.914 RESID 28 (A): H 8.114 8.114 8.322 -0.208 RESID 29 (C): HA 4.635 4.635 4.743 -0.108 RESID 29 (C): CA 56.230 56.230 58.320 -2.090 RESID 29 (C): CB 41.976 41.976 26.075 15.901 RESID 29 (C): H 8.008 8.008 8.088 -0.080 RESID 30 (K): HA 4.371 4.371 4.540 -0.169 RESID 30 (K): CA 56.500 56.500 57.036 -0.536 RESID 30 (K): CB 32.970 32.970 32.768 0.202 RESID 30 (K): H 8.311 8.311 8.619 -0.308 RESID 31 (N): HA 4.761 4.761 4.843 -0.082 RESID 31 (N): CA 53.583 53.583 52.092 1.491 RESID 31 (N): CB 39.178 39.178 40.968 -1.790 RESID 31 (N): H 8.351 8.351 7.669 0.682 RESID 32 (C): HA 4.515 4.515 4.730 -0.215 RESID 32 (C): CA 55.690 55.690 58.382 -2.692 RESID 32 (C): CB 34.190 34.190 27.466 6.724 RESID 32 (C): H 8.285 8.285 8.376 -0.091 N HA C CA CB H RESID 3 (R): ----- -0.424 ----- -0.092 -0.810 -0.079 RESID 4 (G): ----- ----- ----- 0.805 ----- 0.218 RESID 5 (W): ----- -0.139 ----- -0.056 -0.632 -0.309 RESID 6 (I): ----- -0.400 ----- -0.378 1.319 -0.167 RESID 12 (D): ----- -0.282 ----- 1.694 -3.007 0.255 RESID 13 (C): ----- 0.134 ----- -2.141 10.071 -0.302 RESID 14 (P): ----- -0.269 ----- 0.690 1.802 ----- RESID 15 (N): ----- 0.052 ----- 0.061 -1.067 0.881 RESID 16 (V): ----- 0.259 ----- -0.210 0.689 0.007 RESID 17 (I): ----- 0.032 ----- -0.515 1.007 -0.333 RESID 18 (S): ----- -0.159 ----- 0.981 -1.846 0.878 RESID 19 (S): ----- 0.176 ----- -1.161 0.881 -0.226 RESID 20 (I): ----- 0.164 ----- 0.907 -2.206 0.153 RESID 21 (C): ----- 0.077 ----- -3.856 10.660 -0.292 RESID 22 (A): ----- -0.390 ----- 1.429 -1.020 0.570 RESID 23 (G): ----- ----- ----- -0.045 ----- 0.032 RESID 24 (T): ----- 0.375 ----- -1.157 0.764 -0.018 RESID 25 (I): ----- 0.128 ----- -0.338 -0.105 -0.137 RESID 26 (I): ----- 0.349 ----- -1.545 0.361 0.176 RESID 27 (T): ----- -0.383 ----- 2.601 -3.053 0.361 RESID 28 (A): ----- -0.079 ----- -0.302 -0.914 -0.208 RESID 29 (C): ----- -0.108 ----- -2.090 15.901 -0.080 RESID 30 (K): ----- -0.169 ----- -0.536 0.202 -0.308 RESID 31 (N): ----- -0.082 ----- 1.491 -1.790 0.682 RESID 32 (C): ----- -0.215 ----- -2.692 6.724 -0.091 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 28 Average Difference: 0.049 +/- 0.231 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: 1.443 ppm Count: 26 Average Difference: 0.266 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 4.809 ppm Count: 24 Average Difference: -1.425 +/- 4.692 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 25 Average Difference: -0.073 +/- 0.363 ppm