For BMRB entry 19611: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.458 0.033 RESID 3 (G): H 8.350 8.350 7.952 0.398 RESID 4 (C): HA 4.668 4.668 4.706 -0.038 RESID 4 (C): CA 56.829 56.829 58.825 -1.996 RESID 4 (C): CB 45.748 45.748 28.273 17.475 RESID 4 (C): H 8.401 8.401 8.410 -0.009 RESID 5 (G): CA 46.417 46.417 45.143 1.274 RESID 5 (G): H 8.535 8.535 8.611 -0.076 RESID 6 (E): HA 4.641 4.641 4.478 0.163 RESID 6 (E): CB 32.152 32.152 30.535 1.617 RESID 6 (E): H 7.723 7.723 7.733 -0.010 RESID 7 (T): HA 4.541 4.541 4.660 -0.119 RESID 7 (T): CA 60.757 60.757 60.367 0.390 RESID 7 (T): CB 70.536 70.536 71.007 -0.471 RESID 7 (T): H 8.525 8.525 8.247 0.278 RESID 8 (C): HA 4.966 4.966 5.187 -0.221 RESID 8 (C): CA 54.658 54.658 57.182 -2.524 RESID 8 (C): CB 47.473 47.473 27.172 20.301 RESID 8 (C): H 8.250 8.250 8.633 -0.383 RESID 9 (V): HA 3.837 3.837 3.380 0.457 RESID 9 (V): CA 65.351 65.351 65.988 -0.637 RESID 9 (V): CB 31.941 31.941 30.896 1.045 RESID 9 (V): H 8.553 8.553 8.095 0.458 RESID 10 (G): CA 45.860 45.860 46.206 -0.346 RESID 10 (G): H 8.696 8.696 8.724 -0.028 RESID 11 (G): CA 45.618 45.618 45.369 0.249 RESID 11 (G): H 8.251 8.251 8.125 0.126 RESID 12 (T): HA 4.706 4.706 4.698 0.008 RESID 12 (T): CA 60.867 60.867 60.167 0.700 RESID 12 (T): CB 71.561 71.561 71.641 -0.080 RESID 12 (T): H 7.837 7.837 7.452 0.385 RESID 13 (C): HA 4.699 4.699 4.666 0.033 RESID 13 (C): CA 55.420 55.420 58.132 -2.712 RESID 13 (C): CB 45.082 45.082 29.139 15.943 RESID 13 (C): H 8.564 8.564 8.833 -0.269 RESID 14 (N): HA 4.689 4.689 4.847 -0.158 RESID 14 (N): CA 54.393 54.393 54.498 -0.105 RESID 14 (N): CB 40.080 40.080 40.055 0.025 RESID 14 (N): H 10.716 10.716 9.759 0.957 RESID 15 (T): HA 4.361 4.361 4.744 -0.383 RESID 15 (T): CA 61.905 61.905 59.961 1.944 RESID 15 (T): CB 69.574 69.574 69.424 0.150 RESID 15 (T): H 9.263 9.263 7.914 1.349 RESID 16 (P): HA 4.279 4.279 4.463 -0.184 RESID 16 (P): CA 64.063 64.063 64.063 -0.000 RESID 16 (P): CB 32.009 32.009 31.878 0.131 RESID 17 (G): CA 45.227 45.227 44.721 0.506 RESID 17 (G): H 8.740 8.740 8.213 0.527 RESID 18 (C): HA 5.245 5.245 5.530 -0.285 RESID 18 (C): CA 56.305 56.305 57.698 -1.393 RESID 18 (C): CB 47.976 47.976 28.297 19.679 RESID 18 (C): H 7.646 7.646 7.680 -0.034 RESID 19 (T): HA 4.516 4.516 4.601 -0.085 RESID 19 (T): CA 60.497 60.497 61.523 -1.026 RESID 19 (T): CB 71.556 71.556 71.657 -0.101 RESID 19 (T): H 9.367 9.367 8.976 0.391 RESID 20 (C): HA 4.545 4.545 4.836 -0.291 RESID 20 (C): CA 56.622 56.622 58.026 -1.405 RESID 20 (C): CB 40.448 40.448 26.619 13.829 RESID 20 (C): H 8.917 8.917 8.862 0.055 RESID 21 (S): HA 4.713 4.713 4.741 -0.028 RESID 21 (S): CA 56.649 56.649 57.361 -0.712 RESID 21 (S): CB 61.794 61.794 62.766 -0.972 RESID 21 (S): H 9.027 9.027 9.075 -0.048 RESID 22 (W): HA 4.084 4.084 4.528 -0.444 RESID 22 (W): CA 59.190 59.190 57.956 1.234 RESID 22 (W): CB 29.820 29.820 29.881 -0.061 RESID 22 (W): H 8.128 8.128 8.194 -0.066 RESID 23 (P): HA 3.426 3.426 3.531 -0.105 RESID 23 (P): CA 64.961 64.961 62.206 2.755 RESID 23 (P): CB 31.840 31.840 31.000 0.840 RESID 24 (V): HA 4.326 4.326 4.407 -0.081 RESID 24 (V): CA 61.667 61.667 59.616 2.051 RESID 24 (V): CB 35.192 35.192 34.170 1.022 RESID 24 (V): H 8.327 8.327 7.658 0.669 RESID 25 (C): HA 5.066 5.066 5.485 -0.419 RESID 25 (C): CA 56.578 56.578 58.447 -1.869 RESID 25 (C): CB 44.927 44.927 27.597 17.330 RESID 25 (C): H 7.995 7.995 8.701 -0.706 RESID 26 (T): HA 4.892 4.892 4.625 0.267 RESID 26 (T): CA 60.154 60.154 60.287 -0.133 RESID 26 (T): CB 71.716 71.716 71.304 0.412 RESID 26 (T): H 9.587 9.587 9.197 0.390 RESID 27 (R): HA 4.660 4.660 4.869 -0.209 RESID 27 (R): CA 56.249 56.249 55.197 1.052 RESID 27 (R): CB 30.883 30.883 33.161 -2.278 RESID 27 (R): H 8.733 8.733 8.468 0.265 RESID 28 (N): HA 4.643 4.643 4.700 -0.057 RESID 28 (N): CA 53.073 53.073 53.071 0.002 RESID 28 (N): CB 38.786 38.786 36.170 2.616 RESID 28 (N): H 8.493 8.493 8.464 0.029 RESID 29 (G): H 8.302 8.302 8.202 0.100 RESID 30 (L): HA 4.640 4.640 4.472 0.168 RESID 30 (L): CA 53.338 53.338 53.028 0.310 RESID 30 (L): CB 41.738 41.738 41.775 -0.037 RESID 30 (L): H 7.828 7.828 7.880 -0.052 RESID 31 (P): HA 4.474 4.474 4.398 0.076 RESID 31 (P): CA 63.088 63.088 63.229 -0.141 RESID 31 (P): CB 32.146 32.146 31.684 0.462 RESID 32 (V): HA 4.166 4.166 4.379 -0.213 RESID 32 (V): CA 62.342 62.342 60.809 1.532 RESID 32 (V): CB 32.691 32.691 30.908 1.783 RESID 32 (V): H 8.330 8.330 8.066 0.264 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.398 RESID 4 (C): ----- -0.038 ----- -1.996 17.475 -0.009 RESID 5 (G): ----- ----- ----- 1.274 ----- -0.076 RESID 6 (E): ----- 0.163 ----- ----- 1.617 -0.010 RESID 7 (T): ----- -0.119 ----- 0.390 -0.471 0.278 RESID 8 (C): ----- -0.221 ----- -2.524 20.301 -0.383 RESID 9 (V): ----- 0.457 ----- -0.637 1.045 0.458 RESID 10 (G): ----- ----- ----- -0.346 ----- -0.028 RESID 11 (G): ----- ----- ----- 0.249 ----- 0.126 RESID 12 (T): ----- 0.008 ----- 0.700 -0.080 0.385 RESID 13 (C): ----- 0.033 ----- -2.712 15.943 -0.269 RESID 14 (N): ----- -0.158 ----- -0.105 0.025 0.957 RESID 15 (T): ----- -0.383 ----- 1.944 0.150 1.349 RESID 16 (P): ----- -0.184 ----- -0.000 0.131 ----- RESID 17 (G): ----- ----- ----- 0.506 ----- 0.527 RESID 18 (C): ----- -0.285 ----- -1.393 19.679 -0.034 RESID 19 (T): ----- -0.085 ----- -1.026 -0.101 0.391 RESID 20 (C): ----- -0.291 ----- -1.405 13.829 0.055 RESID 21 (S): ----- -0.028 ----- -0.712 -0.972 -0.048 RESID 22 (W): ----- -0.444 ----- 1.234 -0.061 -0.066 RESID 23 (P): ----- -0.105 ----- 2.755 0.840 ----- RESID 24 (V): ----- -0.081 ----- 2.051 1.022 0.669 RESID 25 (C): ----- -0.419 ----- -1.869 17.330 -0.706 RESID 26 (T): ----- 0.267 ----- -0.133 0.412 0.390 RESID 27 (R): ----- -0.209 ----- 1.052 -2.278 0.265 RESID 28 (N): ----- -0.057 ----- 0.002 2.616 0.029 RESID 29 (G): ----- ----- ----- ----- ----- 0.100 RESID 30 (L): ----- 0.168 ----- 0.310 -0.037 -0.052 RESID 31 (P): ----- 0.076 ----- -0.141 0.462 ----- RESID 32 (V): ----- -0.213 ----- 1.532 1.783 0.264 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 38 Average Difference: -0.012 +/- 0.251 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: 1.367 ppm Count: 27 Average Difference: 0.037 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 8.834 ppm Count: 24 Average Difference: -4.611 +/- 7.697 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 28 Average Difference: -0.178 +/- 0.402 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.742 -0.251 RESID 3 (G): H 8.350 8.350 7.915 0.435 RESID 4 (C): HA 4.668 4.668 4.786 -0.118 RESID 4 (C): CA 56.829 56.829 59.123 -2.293 RESID 4 (C): CB 45.748 45.748 28.151 17.597 RESID 4 (C): H 8.401 8.401 8.432 -0.031 RESID 5 (G): CA 46.417 46.417 45.269 1.148 RESID 5 (G): H 8.535 8.535 8.725 -0.190 RESID 6 (E): HA 4.641 4.641 4.491 0.150 RESID 6 (E): CB 32.152 32.152 30.512 1.640 RESID 6 (E): H 7.723 7.723 7.734 -0.011 RESID 7 (T): HA 4.541 4.541 4.609 -0.068 RESID 7 (T): CA 60.757 60.757 60.202 0.555 RESID 7 (T): CB 70.536 70.536 70.923 -0.387 RESID 7 (T): H 8.525 8.525 8.306 0.219 RESID 8 (C): HA 4.966 4.966 5.184 -0.218 RESID 8 (C): CA 54.658 54.658 56.904 -2.246 RESID 8 (C): CB 47.473 47.473 26.727 20.747 RESID 8 (C): H 8.250 8.250 8.649 -0.399 RESID 9 (V): HA 3.837 3.837 3.461 0.376 RESID 9 (V): CA 65.351 65.351 65.761 -0.410 RESID 9 (V): CB 31.941 31.941 30.917 1.024 RESID 9 (V): H 8.553 8.553 8.153 0.400 RESID 10 (G): CA 45.860 45.860 46.064 -0.204 RESID 10 (G): H 8.696 8.696 8.692 0.004 RESID 11 (G): CA 45.618 45.618 45.064 0.554 RESID 11 (G): H 8.251 8.251 8.454 -0.203 RESID 12 (T): HA 4.706 4.706 4.697 0.009 RESID 12 (T): CA 60.867 60.867 60.199 0.668 RESID 12 (T): CB 71.561 71.561 71.907 -0.346 RESID 12 (T): H 7.837 7.837 7.475 0.362 RESID 13 (C): HA 4.699 4.699 4.675 0.024 RESID 13 (C): CA 55.420 55.420 58.327 -2.907 RESID 13 (C): CB 45.082 45.082 28.666 16.416 RESID 13 (C): H 8.564 8.564 8.862 -0.298 RESID 14 (N): HA 4.689 4.689 4.818 -0.129 RESID 14 (N): CA 54.393 54.393 54.521 -0.128 RESID 14 (N): CB 40.080 40.080 39.839 0.241 RESID 14 (N): H 10.716 10.716 9.665 1.051 RESID 15 (T): HA 4.361 4.361 4.784 -0.423 RESID 15 (T): CA 61.905 61.905 59.368 2.537 RESID 15 (T): CB 69.574 69.574 69.719 -0.145 RESID 15 (T): H 9.263 9.263 7.760 1.503 RESID 16 (P): HA 4.279 4.279 4.427 -0.148 RESID 16 (P): CA 64.063 64.063 64.089 -0.026 RESID 16 (P): CB 32.009 32.009 31.964 0.045 RESID 17 (G): CA 45.227 45.227 44.766 0.461 RESID 17 (G): H 8.740 8.740 7.982 0.758 RESID 18 (C): HA 5.245 5.245 5.565 -0.320 RESID 18 (C): CA 56.305 56.305 57.407 -1.102 RESID 18 (C): CB 47.976 47.976 27.249 20.727 RESID 18 (C): H 7.646 7.646 7.631 0.015 RESID 19 (T): HA 4.516 4.516 4.471 0.045 RESID 19 (T): CA 60.497 60.497 61.658 -1.161 RESID 19 (T): CB 71.556 71.556 70.392 1.164 RESID 19 (T): H 9.367 9.367 8.656 0.711 RESID 20 (C): HA 4.545 4.545 4.730 -0.185 RESID 20 (C): CA 56.622 56.622 58.085 -1.463 RESID 20 (C): CB 40.448 40.448 26.099 14.350 RESID 20 (C): H 8.917 8.917 8.998 -0.081 RESID 21 (S): HA 4.713 4.713 4.670 0.043 RESID 21 (S): CA 56.649 56.649 57.061 -0.412 RESID 21 (S): CB 61.794 61.794 61.868 -0.074 RESID 21 (S): H 9.027 9.027 8.933 0.094 RESID 22 (W): HA 4.084 4.084 4.490 -0.406 RESID 22 (W): CA 59.190 59.190 58.218 0.972 RESID 22 (W): CB 29.820 29.820 29.722 0.098 RESID 22 (W): H 8.128 8.128 7.715 0.413 RESID 23 (P): HA 3.426 3.426 3.522 -0.096 RESID 23 (P): CA 64.961 64.961 62.229 2.732 RESID 23 (P): CB 31.840 31.840 31.030 0.810 RESID 24 (V): HA 4.326 4.326 4.398 -0.072 RESID 24 (V): CA 61.667 61.667 59.665 2.002 RESID 24 (V): CB 35.192 35.192 34.110 1.082 RESID 24 (V): H 8.327 8.327 7.472 0.855 RESID 25 (C): HA 5.066 5.066 5.669 -0.603 RESID 25 (C): CA 56.578 56.578 58.267 -1.689 RESID 25 (C): CB 44.927 44.927 27.519 17.408 RESID 25 (C): H 7.995 7.995 8.445 -0.450 RESID 26 (T): HA 4.892 4.892 4.791 0.101 RESID 26 (T): CA 60.154 60.154 59.905 0.249 RESID 26 (T): CB 71.716 71.716 71.463 0.253 RESID 26 (T): H 9.587 9.587 8.996 0.591 RESID 27 (R): HA 4.660 4.660 5.327 -0.667 RESID 27 (R): CA 56.249 56.249 54.894 1.355 RESID 27 (R): CB 30.883 30.883 33.638 -2.755 RESID 27 (R): H 8.733 8.733 8.479 0.254 RESID 28 (N): HA 4.643 4.643 4.843 -0.200 RESID 28 (N): CA 53.073 53.073 52.520 0.553 RESID 28 (N): CB 38.786 38.786 40.260 -1.474 RESID 28 (N): H 8.493 8.493 8.091 0.402 RESID 29 (G): H 8.302 8.302 8.616 -0.314 RESID 30 (L): HA 4.640 4.640 4.724 -0.084 RESID 30 (L): CA 53.338 53.338 51.766 1.572 RESID 30 (L): CB 41.738 41.738 43.563 -1.825 RESID 30 (L): H 7.828 7.828 7.505 0.323 RESID 31 (P): HA 4.474 4.474 4.558 -0.084 RESID 31 (P): CA 63.088 63.088 62.688 0.401 RESID 31 (P): CB 32.146 32.146 32.073 0.073 RESID 32 (V): HA 4.166 4.166 4.265 -0.099 RESID 32 (V): CA 62.342 62.342 62.244 0.098 RESID 32 (V): CB 32.691 32.691 31.730 0.961 RESID 32 (V): H 8.330 8.330 8.345 -0.015 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.435 RESID 4 (C): ----- -0.118 ----- -2.293 17.597 -0.031 RESID 5 (G): ----- ----- ----- 1.148 ----- -0.190 RESID 6 (E): ----- 0.150 ----- ----- 1.640 -0.011 RESID 7 (T): ----- -0.068 ----- 0.555 -0.387 0.219 RESID 8 (C): ----- -0.218 ----- -2.246 20.747 -0.399 RESID 9 (V): ----- 0.376 ----- -0.410 1.024 0.400 RESID 10 (G): ----- ----- ----- -0.204 ----- 0.004 RESID 11 (G): ----- ----- ----- 0.554 ----- -0.203 RESID 12 (T): ----- 0.009 ----- 0.668 -0.346 0.362 RESID 13 (C): ----- 0.024 ----- -2.907 16.416 -0.298 RESID 14 (N): ----- -0.129 ----- -0.128 0.241 1.051 RESID 15 (T): ----- -0.423 ----- 2.537 -0.145 1.503 RESID 16 (P): ----- -0.148 ----- -0.026 0.045 ----- RESID 17 (G): ----- ----- ----- 0.461 ----- 0.758 RESID 18 (C): ----- -0.320 ----- -1.102 20.727 0.015 RESID 19 (T): ----- 0.045 ----- -1.161 1.164 0.711 RESID 20 (C): ----- -0.185 ----- -1.463 14.350 -0.081 RESID 21 (S): ----- 0.043 ----- -0.412 -0.074 0.094 RESID 22 (W): ----- -0.406 ----- 0.972 0.098 0.413 RESID 23 (P): ----- -0.096 ----- 2.732 0.810 ----- RESID 24 (V): ----- -0.072 ----- 2.002 1.082 0.855 RESID 25 (C): ----- -0.603 ----- -1.689 17.408 -0.450 RESID 26 (T): ----- 0.101 ----- 0.249 0.253 0.591 RESID 27 (R): ----- -0.667 ----- 1.355 -2.755 0.254 RESID 28 (N): ----- -0.200 ----- 0.553 -1.474 0.402 RESID 29 (G): ----- ----- ----- ----- ----- -0.314 RESID 30 (L): ----- -0.084 ----- 1.572 -1.825 0.323 RESID 31 (P): ----- -0.084 ----- 0.401 0.073 ----- RESID 32 (V): ----- -0.099 ----- 0.098 0.961 -0.015 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 38 Average Difference: 0.040 +/- 0.249 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: 1.401 ppm Count: 27 Average Difference: -0.067 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 9.059 ppm Count: 24 Average Difference: -4.484 +/- 8.040 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 28 Average Difference: -0.219 +/- 0.468 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.630 -0.139 RESID 3 (G): H 8.350 8.350 8.104 0.246 RESID 4 (C): HA 4.668 4.668 4.744 -0.076 RESID 4 (C): CA 56.829 56.829 58.629 -1.800 RESID 4 (C): CB 45.748 45.748 30.191 15.557 RESID 4 (C): H 8.401 8.401 7.965 0.436 RESID 5 (G): CA 46.417 46.417 45.039 1.378 RESID 5 (G): H 8.535 8.535 8.635 -0.100 RESID 6 (E): HA 4.641 4.641 4.372 0.269 RESID 6 (E): CB 32.152 32.152 30.211 1.941 RESID 6 (E): H 7.723 7.723 7.937 -0.214 RESID 7 (T): HA 4.541 4.541 4.536 0.005 RESID 7 (T): CA 60.757 60.757 60.241 0.516 RESID 7 (T): CB 70.536 70.536 70.918 -0.382 RESID 7 (T): H 8.525 8.525 8.107 0.418 RESID 8 (C): HA 4.966 4.966 5.342 -0.376 RESID 8 (C): CA 54.658 54.658 56.571 -1.913 RESID 8 (C): CB 47.473 47.473 26.815 20.658 RESID 8 (C): H 8.250 8.250 8.551 -0.301 RESID 9 (V): HA 3.837 3.837 3.715 0.122 RESID 9 (V): CA 65.351 65.351 65.617 -0.266 RESID 9 (V): CB 31.941 31.941 31.213 0.728 RESID 9 (V): H 8.553 8.553 8.281 0.272 RESID 10 (G): CA 45.860 45.860 44.626 1.234 RESID 10 (G): H 8.696 8.696 8.354 0.342 RESID 11 (G): CA 45.618 45.618 45.199 0.419 RESID 11 (G): H 8.251 8.251 8.165 0.086 RESID 12 (T): HA 4.706 4.706 4.523 0.183 RESID 12 (T): CA 60.867 60.867 60.280 0.587 RESID 12 (T): CB 71.561 71.561 70.637 0.924 RESID 12 (T): H 7.837 7.837 7.674 0.163 RESID 13 (C): HA 4.699 4.699 5.152 -0.453 RESID 13 (C): CA 55.420 55.420 57.626 -2.206 RESID 13 (C): CB 45.082 45.082 31.433 13.649 RESID 13 (C): H 8.564 8.564 8.804 -0.240 RESID 14 (N): HA 4.689 4.689 4.783 -0.094 RESID 14 (N): CA 54.393 54.393 54.565 -0.172 RESID 14 (N): CB 40.080 40.080 39.732 0.348 RESID 14 (N): H 10.716 10.716 9.802 0.914 RESID 15 (T): HA 4.361 4.361 4.644 -0.283 RESID 15 (T): CA 61.905 61.905 60.595 1.310 RESID 15 (T): CB 69.574 69.574 69.240 0.334 RESID 15 (T): H 9.263 9.263 7.952 1.311 RESID 16 (P): HA 4.279 4.279 4.456 -0.177 RESID 16 (P): CA 64.063 64.063 63.661 0.402 RESID 16 (P): CB 32.009 32.009 32.060 -0.051 RESID 17 (G): CA 45.227 45.227 44.419 0.808 RESID 17 (G): H 8.740 8.740 8.263 0.477 RESID 18 (C): HA 5.245 5.245 5.495 -0.250 RESID 18 (C): CA 56.305 56.305 57.779 -1.474 RESID 18 (C): CB 47.976 47.976 27.394 20.582 RESID 18 (C): H 7.646 7.646 7.645 0.001 RESID 19 (T): HA 4.516 4.516 4.573 -0.057 RESID 19 (T): CA 60.497 60.497 61.388 -0.891 RESID 19 (T): CB 71.556 71.556 70.409 1.147 RESID 19 (T): H 9.367 9.367 9.260 0.107 RESID 20 (C): HA 4.545 4.545 4.531 0.014 RESID 20 (C): CA 56.622 56.622 58.697 -2.075 RESID 20 (C): CB 40.448 40.448 26.937 13.511 RESID 20 (C): H 8.917 8.917 8.499 0.418 RESID 21 (S): HA 4.713 4.713 4.785 -0.072 RESID 21 (S): CA 56.649 56.649 56.610 0.039 RESID 21 (S): CB 61.794 61.794 63.549 -1.755 RESID 21 (S): H 9.027 9.027 9.113 -0.086 RESID 22 (W): HA 4.084 4.084 4.598 -0.514 RESID 22 (W): CA 59.190 59.190 57.822 1.368 RESID 22 (W): CB 29.820 29.820 29.753 0.067 RESID 22 (W): H 8.128 8.128 8.449 -0.321 RESID 23 (P): HA 3.426 3.426 3.539 -0.113 RESID 23 (P): CA 64.961 64.961 62.138 2.823 RESID 23 (P): CB 31.840 31.840 30.795 1.045 RESID 24 (V): HA 4.326 4.326 4.415 -0.089 RESID 24 (V): CA 61.667 61.667 59.150 2.517 RESID 24 (V): CB 35.192 35.192 33.723 1.469 RESID 24 (V): H 8.327 8.327 7.851 0.476 RESID 25 (C): HA 5.066 5.066 5.487 -0.421 RESID 25 (C): CA 56.578 56.578 58.707 -2.129 RESID 25 (C): CB 44.927 44.927 26.293 18.634 RESID 25 (C): H 7.995 7.995 8.460 -0.465 RESID 26 (T): HA 4.892 4.892 4.916 -0.024 RESID 26 (T): CA 60.154 60.154 59.845 0.309 RESID 26 (T): CB 71.716 71.716 71.887 -0.171 RESID 26 (T): H 9.587 9.587 9.125 0.462 RESID 27 (R): HA 4.660 4.660 5.076 -0.416 RESID 27 (R): CA 56.249 56.249 54.443 1.806 RESID 27 (R): CB 30.883 30.883 31.512 -0.629 RESID 27 (R): H 8.733 8.733 8.629 0.104 RESID 28 (N): HA 4.643 4.643 4.573 0.070 RESID 28 (N): CA 53.073 53.073 54.160 -1.087 RESID 28 (N): CB 38.786 38.786 38.419 0.367 RESID 28 (N): H 8.493 8.493 8.227 0.266 RESID 29 (G): H 8.302 8.302 8.682 -0.380 RESID 30 (L): HA 4.640 4.640 4.646 -0.006 RESID 30 (L): CA 53.338 53.338 51.561 1.777 RESID 30 (L): CB 41.738 41.738 43.782 -2.044 RESID 30 (L): H 7.828 7.828 7.422 0.406 RESID 31 (P): HA 4.474 4.474 4.311 0.163 RESID 31 (P): CA 63.088 63.088 62.898 0.190 RESID 31 (P): CB 32.146 32.146 32.157 -0.011 RESID 32 (V): HA 4.166 4.166 4.017 0.149 RESID 32 (V): CA 62.342 62.342 63.770 -1.428 RESID 32 (V): CB 32.691 32.691 32.298 0.393 RESID 32 (V): H 8.330 8.330 8.432 -0.102 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.246 RESID 4 (C): ----- -0.076 ----- -1.800 15.557 0.436 RESID 5 (G): ----- ----- ----- 1.378 ----- -0.100 RESID 6 (E): ----- 0.269 ----- ----- 1.941 -0.214 RESID 7 (T): ----- 0.005 ----- 0.516 -0.382 0.418 RESID 8 (C): ----- -0.376 ----- -1.913 20.658 -0.301 RESID 9 (V): ----- 0.122 ----- -0.266 0.728 0.272 RESID 10 (G): ----- ----- ----- 1.234 ----- 0.342 RESID 11 (G): ----- ----- ----- 0.419 ----- 0.086 RESID 12 (T): ----- 0.183 ----- 0.587 0.924 0.163 RESID 13 (C): ----- -0.453 ----- -2.206 13.649 -0.240 RESID 14 (N): ----- -0.094 ----- -0.172 0.348 0.914 RESID 15 (T): ----- -0.283 ----- 1.310 0.334 1.311 RESID 16 (P): ----- -0.177 ----- 0.402 -0.051 ----- RESID 17 (G): ----- ----- ----- 0.808 ----- 0.477 RESID 18 (C): ----- -0.250 ----- -1.474 20.582 0.001 RESID 19 (T): ----- -0.057 ----- -0.891 1.147 0.107 RESID 20 (C): ----- 0.014 ----- -2.075 13.511 0.418 RESID 21 (S): ----- -0.072 ----- 0.039 -1.755 -0.086 RESID 22 (W): ----- -0.514 ----- 1.368 0.067 -0.321 RESID 23 (P): ----- -0.113 ----- 2.823 1.045 ----- RESID 24 (V): ----- -0.089 ----- 2.517 1.469 0.476 RESID 25 (C): ----- -0.421 ----- -2.129 18.634 -0.465 RESID 26 (T): ----- -0.024 ----- 0.309 -0.171 0.462 RESID 27 (R): ----- -0.416 ----- 1.806 -0.629 0.104 RESID 28 (N): ----- 0.070 ----- -1.087 0.367 0.266 RESID 29 (G): ----- ----- ----- ----- ----- -0.380 RESID 30 (L): ----- -0.006 ----- 1.777 -2.044 0.406 RESID 31 (P): ----- 0.163 ----- 0.190 -0.011 ----- RESID 32 (V): ----- 0.149 ----- -1.428 0.393 -0.102 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 38 Average Difference: 0.014 +/- 0.261 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: 1.445 ppm Count: 27 Average Difference: -0.076 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 8.724 ppm Count: 24 Average Difference: -4.430 +/- 7.677 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 28 Average Difference: -0.163 +/- 0.398 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 7.799 0.692 RESID 3 (G): H 8.350 8.350 8.342 0.008 RESID 4 (C): HA 4.668 4.668 4.628 0.040 RESID 4 (C): CA 56.829 56.829 58.428 -1.599 RESID 4 (C): CB 45.748 45.748 28.934 16.814 RESID 4 (C): H 8.401 8.401 8.296 0.105 RESID 5 (G): CA 46.417 46.417 44.984 1.433 RESID 5 (G): H 8.535 8.535 8.645 -0.110 RESID 6 (E): HA 4.641 4.641 4.525 0.116 RESID 6 (E): CB 32.152 32.152 31.610 0.542 RESID 6 (E): H 7.723 7.723 8.105 -0.382 RESID 7 (T): HA 4.541 4.541 4.677 -0.136 RESID 7 (T): CA 60.757 60.757 60.688 0.069 RESID 7 (T): CB 70.536 70.536 71.040 -0.503 RESID 7 (T): H 8.525 8.525 8.355 0.170 RESID 8 (C): HA 4.966 4.966 5.378 -0.412 RESID 8 (C): CA 54.658 54.658 57.227 -2.569 RESID 8 (C): CB 47.473 47.473 27.210 20.263 RESID 8 (C): H 8.250 8.250 8.790 -0.540 RESID 9 (V): HA 3.837 3.837 3.567 0.270 RESID 9 (V): CA 65.351 65.351 65.240 0.111 RESID 9 (V): CB 31.941 31.941 31.073 0.868 RESID 9 (V): H 8.553 8.553 8.221 0.332 RESID 10 (G): CA 45.860 45.860 44.950 0.910 RESID 10 (G): H 8.696 8.696 8.600 0.096 RESID 11 (G): CA 45.618 45.618 45.009 0.609 RESID 11 (G): H 8.251 8.251 8.228 0.023 RESID 12 (T): HA 4.706 4.706 4.680 0.026 RESID 12 (T): CA 60.867 60.867 60.895 -0.028 RESID 12 (T): CB 71.561 71.561 72.237 -0.676 RESID 12 (T): H 7.837 7.837 7.573 0.264 RESID 13 (C): HA 4.699 4.699 4.806 -0.107 RESID 13 (C): CA 55.420 55.420 58.482 -3.062 RESID 13 (C): CB 45.082 45.082 28.971 16.111 RESID 13 (C): H 8.564 8.564 8.695 -0.131 RESID 14 (N): HA 4.689 4.689 4.611 0.078 RESID 14 (N): CA 54.393 54.393 55.315 -0.922 RESID 14 (N): CB 40.080 40.080 38.798 1.282 RESID 14 (N): H 10.716 10.716 8.854 1.862 RESID 15 (T): HA 4.361 4.361 4.642 -0.281 RESID 15 (T): CA 61.905 61.905 60.785 1.121 RESID 15 (T): CB 69.574 69.574 69.199 0.375 RESID 15 (T): H 9.263 9.263 7.817 1.446 RESID 16 (P): HA 4.279 4.279 4.532 -0.253 RESID 16 (P): CA 64.063 64.063 63.470 0.593 RESID 16 (P): CB 32.009 32.009 32.262 -0.253 RESID 17 (G): CA 45.227 45.227 44.774 0.453 RESID 17 (G): H 8.740 8.740 7.910 0.830 RESID 18 (C): HA 5.245 5.245 5.534 -0.289 RESID 18 (C): CA 56.305 56.305 57.423 -1.119 RESID 18 (C): CB 47.976 47.976 27.941 20.035 RESID 18 (C): H 7.646 7.646 7.476 0.170 RESID 19 (T): HA 4.516 4.516 4.514 0.002 RESID 19 (T): CA 60.497 60.497 61.924 -1.427 RESID 19 (T): CB 71.556 71.556 70.625 0.931 RESID 19 (T): H 9.367 9.367 8.659 0.708 RESID 20 (C): HA 4.545 4.545 4.616 -0.071 RESID 20 (C): CA 56.622 56.622 58.492 -1.871 RESID 20 (C): CB 40.448 40.448 26.406 14.042 RESID 20 (C): H 8.917 8.917 8.844 0.073 RESID 21 (S): HA 4.713 4.713 4.749 -0.036 RESID 21 (S): CA 56.649 56.649 55.481 1.168 RESID 21 (S): CB 61.794 61.794 62.238 -0.444 RESID 21 (S): H 9.027 9.027 8.981 0.046 RESID 22 (W): HA 4.084 4.084 4.551 -0.467 RESID 22 (W): CA 59.190 59.190 58.005 1.185 RESID 22 (W): CB 29.820 29.820 29.486 0.334 RESID 22 (W): H 8.128 8.128 7.800 0.328 RESID 23 (P): HA 3.426 3.426 3.527 -0.101 RESID 23 (P): CA 64.961 64.961 62.197 2.764 RESID 23 (P): CB 31.840 31.840 31.022 0.818 RESID 24 (V): HA 4.326 4.326 4.429 -0.103 RESID 24 (V): CA 61.667 61.667 59.267 2.400 RESID 24 (V): CB 35.192 35.192 34.546 0.646 RESID 24 (V): H 8.327 8.327 7.650 0.677 RESID 25 (C): HA 5.066 5.066 5.592 -0.526 RESID 25 (C): CA 56.578 56.578 58.231 -1.653 RESID 25 (C): CB 44.927 44.927 26.958 17.969 RESID 25 (C): H 7.995 7.995 8.557 -0.562 RESID 26 (T): HA 4.892 4.892 4.691 0.201 RESID 26 (T): CA 60.154 60.154 60.096 0.058 RESID 26 (T): CB 71.716 71.716 70.738 0.978 RESID 26 (T): H 9.587 9.587 9.251 0.336 RESID 27 (R): HA 4.660 4.660 4.749 -0.089 RESID 27 (R): CA 56.249 56.249 53.925 2.324 RESID 27 (R): CB 30.883 30.883 32.151 -1.268 RESID 27 (R): H 8.733 8.733 8.465 0.268 RESID 28 (N): HA 4.643 4.643 4.872 -0.229 RESID 28 (N): CA 53.073 53.073 52.320 0.753 RESID 28 (N): CB 38.786 38.786 40.533 -1.747 RESID 28 (N): H 8.493 8.493 8.504 -0.011 RESID 29 (G): H 8.302 8.302 8.691 -0.389 RESID 30 (L): HA 4.640 4.640 4.386 0.254 RESID 30 (L): CA 53.338 53.338 53.926 -0.588 RESID 30 (L): CB 41.738 41.738 41.418 0.320 RESID 30 (L): H 7.828 7.828 7.850 -0.022 RESID 31 (P): HA 4.474 4.474 4.494 -0.020 RESID 31 (P): CA 63.088 63.088 62.553 0.535 RESID 31 (P): CB 32.146 32.146 32.020 0.126 RESID 32 (V): HA 4.166 4.166 4.015 0.151 RESID 32 (V): CA 62.342 62.342 63.637 -1.295 RESID 32 (V): CB 32.691 32.691 30.956 1.736 RESID 32 (V): H 8.330 8.330 8.367 -0.037 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.008 RESID 4 (C): ----- 0.040 ----- -1.599 16.814 0.105 RESID 5 (G): ----- ----- ----- 1.433 ----- -0.110 RESID 6 (E): ----- 0.116 ----- ----- 0.542 -0.382 RESID 7 (T): ----- -0.136 ----- 0.069 -0.503 0.170 RESID 8 (C): ----- -0.412 ----- -2.569 20.263 -0.540 RESID 9 (V): ----- 0.270 ----- 0.111 0.868 0.332 RESID 10 (G): ----- ----- ----- 0.910 ----- 0.096 RESID 11 (G): ----- ----- ----- 0.609 ----- 0.023 RESID 12 (T): ----- 0.026 ----- -0.028 -0.676 0.264 RESID 13 (C): ----- -0.107 ----- -3.062 16.111 -0.131 RESID 14 (N): ----- 0.078 ----- -0.922 1.282 1.862 RESID 15 (T): ----- -0.281 ----- 1.121 0.375 1.446 RESID 16 (P): ----- -0.253 ----- 0.593 -0.253 ----- RESID 17 (G): ----- ----- ----- 0.453 ----- 0.830 RESID 18 (C): ----- -0.289 ----- -1.119 20.035 0.170 RESID 19 (T): ----- 0.002 ----- -1.427 0.931 0.708 RESID 20 (C): ----- -0.071 ----- -1.871 14.042 0.073 RESID 21 (S): ----- -0.036 ----- 1.168 -0.444 0.046 RESID 22 (W): ----- -0.467 ----- 1.185 0.334 0.328 RESID 23 (P): ----- -0.101 ----- 2.764 0.818 ----- RESID 24 (V): ----- -0.103 ----- 2.400 0.646 0.677 RESID 25 (C): ----- -0.526 ----- -1.653 17.969 -0.562 RESID 26 (T): ----- 0.201 ----- 0.058 0.978 0.336 RESID 27 (R): ----- -0.089 ----- 2.324 -1.268 0.268 RESID 28 (N): ----- -0.229 ----- 0.753 -1.747 -0.011 RESID 29 (G): ----- ----- ----- ----- ----- -0.389 RESID 30 (L): ----- 0.254 ----- -0.588 0.320 -0.022 RESID 31 (P): ----- -0.020 ----- 0.535 0.126 ----- RESID 32 (V): ----- 0.151 ----- -1.295 1.736 -0.037 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: 38 Average Difference: 0.008 +/- 0.248 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: 1.471 ppm Count: 27 Average Difference: -0.013 +/- 1.499 ppm DATA CS_STAT_INFO CB RMS: 8.872 ppm Count: 24 Average Difference: -4.554 +/- 7.777 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 28 Average Difference: -0.223 +/- 0.537 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.642 -0.151 RESID 3 (G): H 8.350 8.350 7.690 0.660 RESID 4 (C): HA 4.668 4.668 4.860 -0.192 RESID 4 (C): CA 56.829 56.829 58.929 -2.100 RESID 4 (C): CB 45.748 45.748 29.889 15.859 RESID 4 (C): H 8.401 8.401 8.480 -0.079 RESID 5 (G): CA 46.417 46.417 45.079 1.338 RESID 5 (G): H 8.535 8.535 8.629 -0.094 RESID 6 (E): HA 4.641 4.641 4.415 0.226 RESID 6 (E): CB 32.152 32.152 30.013 2.139 RESID 6 (E): H 7.723 7.723 7.897 -0.174 RESID 7 (T): HA 4.541 4.541 4.561 -0.020 RESID 7 (T): CA 60.757 60.757 60.302 0.455 RESID 7 (T): CB 70.536 70.536 70.708 -0.172 RESID 7 (T): H 8.525 8.525 8.357 0.168 RESID 8 (C): HA 4.966 4.966 4.977 -0.011 RESID 8 (C): CA 54.658 54.658 57.221 -2.563 RESID 8 (C): CB 47.473 47.473 26.607 20.866 RESID 8 (C): H 8.250 8.250 8.538 -0.288 RESID 9 (V): HA 3.837 3.837 3.544 0.293 RESID 9 (V): CA 65.351 65.351 65.397 -0.046 RESID 9 (V): CB 31.941 31.941 31.137 0.804 RESID 9 (V): H 8.553 8.553 8.220 0.333 RESID 10 (G): CA 45.860 45.860 44.870 0.990 RESID 10 (G): H 8.696 8.696 8.494 0.202 RESID 11 (G): CA 45.618 45.618 45.743 -0.125 RESID 11 (G): H 8.251 8.251 8.404 -0.153 RESID 12 (T): HA 4.706 4.706 4.687 0.019 RESID 12 (T): CA 60.867 60.867 60.990 -0.123 RESID 12 (T): CB 71.561 71.561 71.682 -0.121 RESID 12 (T): H 7.837 7.837 7.563 0.274 RESID 13 (C): HA 4.699 4.699 4.724 -0.025 RESID 13 (C): CA 55.420 55.420 58.842 -3.422 RESID 13 (C): CB 45.082 45.082 28.602 16.480 RESID 13 (C): H 8.564 8.564 8.732 -0.168 RESID 14 (N): HA 4.689 4.689 4.765 -0.076 RESID 14 (N): CA 54.393 54.393 54.122 0.271 RESID 14 (N): CB 40.080 40.080 38.852 1.228 RESID 14 (N): H 10.716 10.716 8.658 2.058 RESID 15 (T): HA 4.361 4.361 4.425 -0.064 RESID 15 (T): CA 61.905 61.905 60.956 0.949 RESID 15 (T): CB 69.574 69.574 69.173 0.401 RESID 15 (T): H 9.263 9.263 8.001 1.262 RESID 16 (P): HA 4.279 4.279 4.461 -0.182 RESID 16 (P): CA 64.063 64.063 63.867 0.196 RESID 16 (P): CB 32.009 32.009 31.980 0.029 RESID 17 (G): CA 45.227 45.227 44.659 0.568 RESID 17 (G): H 8.740 8.740 7.878 0.862 RESID 18 (C): HA 5.245 5.245 5.556 -0.311 RESID 18 (C): CA 56.305 56.305 57.403 -1.098 RESID 18 (C): CB 47.976 47.976 27.382 20.594 RESID 18 (C): H 7.646 7.646 7.579 0.067 RESID 19 (T): HA 4.516 4.516 4.500 0.016 RESID 19 (T): CA 60.497 60.497 61.707 -1.210 RESID 19 (T): CB 71.556 71.556 70.498 1.058 RESID 19 (T): H 9.367 9.367 9.040 0.327 RESID 20 (C): HA 4.545 4.545 4.567 -0.022 RESID 20 (C): CA 56.622 56.622 58.321 -1.699 RESID 20 (C): CB 40.448 40.448 26.738 13.710 RESID 20 (C): H 8.917 8.917 8.899 0.018 RESID 21 (S): HA 4.713 4.713 4.796 -0.083 RESID 21 (S): CA 56.649 56.649 57.538 -0.889 RESID 21 (S): CB 61.794 61.794 63.928 -2.134 RESID 21 (S): H 9.027 9.027 9.080 -0.053 RESID 22 (W): HA 4.084 4.084 4.567 -0.483 RESID 22 (W): CA 59.190 59.190 58.101 1.089 RESID 22 (W): CB 29.820 29.820 29.744 0.076 RESID 22 (W): H 8.128 8.128 8.430 -0.302 RESID 23 (P): HA 3.426 3.426 3.483 -0.057 RESID 23 (P): CA 64.961 64.961 62.169 2.792 RESID 23 (P): CB 31.840 31.840 31.010 0.830 RESID 24 (V): HA 4.326 4.326 4.426 -0.100 RESID 24 (V): CA 61.667 61.667 59.803 1.864 RESID 24 (V): CB 35.192 35.192 34.535 0.657 RESID 24 (V): H 8.327 8.327 7.596 0.731 RESID 25 (C): HA 5.066 5.066 5.549 -0.483 RESID 25 (C): CA 56.578 56.578 58.327 -1.749 RESID 25 (C): CB 44.927 44.927 28.143 16.784 RESID 25 (C): H 7.995 7.995 8.308 -0.313 RESID 26 (T): HA 4.892 4.892 4.833 0.059 RESID 26 (T): CA 60.154 60.154 60.155 -0.001 RESID 26 (T): CB 71.716 71.716 71.278 0.438 RESID 26 (T): H 9.587 9.587 9.090 0.497 RESID 27 (R): HA 4.660 4.660 4.957 -0.297 RESID 27 (R): CA 56.249 56.249 54.822 1.427 RESID 27 (R): CB 30.883 30.883 32.352 -1.469 RESID 27 (R): H 8.733 8.733 8.364 0.369 RESID 28 (N): HA 4.643 4.643 4.682 -0.039 RESID 28 (N): CA 53.073 53.073 54.488 -1.415 RESID 28 (N): CB 38.786 38.786 39.065 -0.279 RESID 28 (N): H 8.493 8.493 8.459 0.034 RESID 29 (G): H 8.302 8.302 8.357 -0.055 RESID 30 (L): HA 4.640 4.640 4.586 0.054 RESID 30 (L): CA 53.338 53.338 53.029 0.309 RESID 30 (L): CB 41.738 41.738 41.218 0.520 RESID 30 (L): H 7.828 7.828 8.092 -0.264 RESID 31 (P): HA 4.474 4.474 4.312 0.162 RESID 31 (P): CA 63.088 63.088 63.440 -0.352 RESID 31 (P): CB 32.146 32.146 31.933 0.213 RESID 32 (V): HA 4.166 4.166 3.932 0.234 RESID 32 (V): CA 62.342 62.342 63.807 -1.465 RESID 32 (V): CB 32.691 32.691 31.444 1.247 RESID 32 (V): H 8.330 8.330 8.524 -0.194 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.660 RESID 4 (C): ----- -0.192 ----- -2.100 15.859 -0.079 RESID 5 (G): ----- ----- ----- 1.338 ----- -0.094 RESID 6 (E): ----- 0.226 ----- ----- 2.139 -0.174 RESID 7 (T): ----- -0.020 ----- 0.455 -0.172 0.168 RESID 8 (C): ----- -0.011 ----- -2.563 20.866 -0.288 RESID 9 (V): ----- 0.293 ----- -0.046 0.804 0.333 RESID 10 (G): ----- ----- ----- 0.990 ----- 0.202 RESID 11 (G): ----- ----- ----- -0.125 ----- -0.153 RESID 12 (T): ----- 0.019 ----- -0.123 -0.121 0.274 RESID 13 (C): ----- -0.025 ----- -3.422 16.480 -0.168 RESID 14 (N): ----- -0.076 ----- 0.271 1.228 2.058 RESID 15 (T): ----- -0.064 ----- 0.949 0.401 1.262 RESID 16 (P): ----- -0.182 ----- 0.196 0.029 ----- RESID 17 (G): ----- ----- ----- 0.568 ----- 0.862 RESID 18 (C): ----- -0.311 ----- -1.098 20.594 0.067 RESID 19 (T): ----- 0.016 ----- -1.210 1.058 0.327 RESID 20 (C): ----- -0.022 ----- -1.699 13.710 0.018 RESID 21 (S): ----- -0.083 ----- -0.889 -2.134 -0.053 RESID 22 (W): ----- -0.483 ----- 1.089 0.076 -0.302 RESID 23 (P): ----- -0.057 ----- 2.792 0.830 ----- RESID 24 (V): ----- -0.100 ----- 1.864 0.657 0.731 RESID 25 (C): ----- -0.483 ----- -1.749 16.784 -0.313 RESID 26 (T): ----- 0.059 ----- -0.001 0.438 0.497 RESID 27 (R): ----- -0.297 ----- 1.427 -1.469 0.369 RESID 28 (N): ----- -0.039 ----- -1.415 -0.279 0.034 RESID 29 (G): ----- ----- ----- ----- ----- -0.055 RESID 30 (L): ----- 0.054 ----- 0.309 0.520 -0.264 RESID 31 (P): ----- 0.162 ----- -0.352 0.213 ----- RESID 32 (V): ----- 0.234 ----- -1.465 1.247 -0.194 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 38 Average Difference: 0.010 +/- 0.220 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: 1.431 ppm Count: 27 Average Difference: 0.223 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 8.828 ppm Count: 24 Average Difference: -4.573 +/- 7.713 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 28 Average Difference: -0.199 +/- 0.534 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.312 0.179 RESID 3 (G): H 8.350 8.350 7.900 0.450 RESID 4 (C): HA 4.668 4.668 4.777 -0.109 RESID 4 (C): CA 56.829 56.829 59.244 -2.415 RESID 4 (C): CB 45.748 45.748 28.963 16.785 RESID 4 (C): H 8.401 8.401 8.435 -0.034 RESID 5 (G): CA 46.417 46.417 44.883 1.534 RESID 5 (G): H 8.535 8.535 8.604 -0.069 RESID 6 (E): HA 4.641 4.641 4.417 0.224 RESID 6 (E): CB 32.152 32.152 30.896 1.256 RESID 6 (E): H 7.723 7.723 7.996 -0.273 RESID 7 (T): HA 4.541 4.541 4.717 -0.176 RESID 7 (T): CA 60.757 60.757 60.580 0.177 RESID 7 (T): CB 70.536 70.536 71.067 -0.531 RESID 7 (T): H 8.525 8.525 8.298 0.227 RESID 8 (C): HA 4.966 4.966 5.347 -0.381 RESID 8 (C): CA 54.658 54.658 56.877 -2.219 RESID 8 (C): CB 47.473 47.473 26.765 20.708 RESID 8 (C): H 8.250 8.250 8.690 -0.440 RESID 9 (V): HA 3.837 3.837 3.649 0.188 RESID 9 (V): CA 65.351 65.351 66.316 -0.965 RESID 9 (V): CB 31.941 31.941 31.400 0.541 RESID 9 (V): H 8.553 8.553 8.095 0.458 RESID 10 (G): CA 45.860 45.860 45.638 0.222 RESID 10 (G): H 8.696 8.696 8.550 0.146 RESID 11 (G): CA 45.618 45.618 44.966 0.652 RESID 11 (G): H 8.251 8.251 8.400 -0.149 RESID 12 (T): HA 4.706 4.706 4.578 0.128 RESID 12 (T): CA 60.867 60.867 60.359 0.508 RESID 12 (T): CB 71.561 71.561 71.965 -0.404 RESID 12 (T): H 7.837 7.837 7.536 0.301 RESID 13 (C): HA 4.699 4.699 4.837 -0.138 RESID 13 (C): CA 55.420 55.420 58.158 -2.739 RESID 13 (C): CB 45.082 45.082 29.951 15.130 RESID 13 (C): H 8.564 8.564 8.692 -0.128 RESID 14 (N): HA 4.689 4.689 4.650 0.039 RESID 14 (N): CA 54.393 54.393 55.017 -0.624 RESID 14 (N): CB 40.080 40.080 38.718 1.362 RESID 14 (N): H 10.716 10.716 8.758 1.958 RESID 15 (T): HA 4.361 4.361 4.605 -0.244 RESID 15 (T): CA 61.905 61.905 61.548 0.357 RESID 15 (T): CB 69.574 69.574 68.849 0.725 RESID 15 (T): H 9.263 9.263 7.987 1.276 RESID 16 (P): HA 4.279 4.279 4.514 -0.235 RESID 16 (P): CA 64.063 64.063 63.926 0.137 RESID 16 (P): CB 32.009 32.009 31.991 0.018 RESID 17 (G): CA 45.227 45.227 44.838 0.389 RESID 17 (G): H 8.740 8.740 7.992 0.748 RESID 18 (C): HA 5.245 5.245 5.545 -0.300 RESID 18 (C): CA 56.305 56.305 57.547 -1.242 RESID 18 (C): CB 47.976 47.976 27.144 20.832 RESID 18 (C): H 7.646 7.646 7.552 0.094 RESID 19 (T): HA 4.516 4.516 4.538 -0.022 RESID 19 (T): CA 60.497 60.497 61.622 -1.125 RESID 19 (T): CB 71.556 71.556 71.178 0.378 RESID 19 (T): H 9.367 9.367 8.899 0.468 RESID 20 (C): HA 4.545 4.545 4.568 -0.023 RESID 20 (C): CA 56.622 56.622 58.471 -1.849 RESID 20 (C): CB 40.448 40.448 26.460 13.988 RESID 20 (C): H 8.917 8.917 8.870 0.047 RESID 21 (S): HA 4.713 4.713 4.822 -0.109 RESID 21 (S): CA 56.649 56.649 57.176 -0.527 RESID 21 (S): CB 61.794 61.794 64.088 -2.294 RESID 21 (S): H 9.027 9.027 9.150 -0.123 RESID 22 (W): HA 4.084 4.084 4.569 -0.485 RESID 22 (W): CA 59.190 59.190 58.128 1.062 RESID 22 (W): CB 29.820 29.820 29.779 0.042 RESID 22 (W): H 8.128 8.128 8.549 -0.421 RESID 23 (P): HA 3.426 3.426 3.512 -0.086 RESID 23 (P): CA 64.961 64.961 62.192 2.769 RESID 23 (P): CB 31.840 31.840 30.935 0.905 RESID 24 (V): HA 4.326 4.326 4.343 -0.017 RESID 24 (V): CA 61.667 61.667 59.656 2.011 RESID 24 (V): CB 35.192 35.192 33.818 1.374 RESID 24 (V): H 8.327 8.327 7.624 0.703 RESID 25 (C): HA 5.066 5.066 5.546 -0.480 RESID 25 (C): CA 56.578 56.578 58.276 -1.698 RESID 25 (C): CB 44.927 44.927 26.773 18.154 RESID 25 (C): H 7.995 7.995 8.607 -0.612 RESID 26 (T): HA 4.892 4.892 4.804 0.088 RESID 26 (T): CA 60.154 60.154 59.801 0.353 RESID 26 (T): CB 71.716 71.716 71.433 0.283 RESID 26 (T): H 9.587 9.587 9.002 0.585 RESID 27 (R): HA 4.660 4.660 5.056 -0.396 RESID 27 (R): CA 56.249 56.249 55.109 1.139 RESID 27 (R): CB 30.883 30.883 33.765 -2.882 RESID 27 (R): H 8.733 8.733 8.495 0.238 RESID 28 (N): HA 4.643 4.643 4.856 -0.213 RESID 28 (N): CA 53.073 53.073 52.917 0.156 RESID 28 (N): CB 38.786 38.786 39.278 -0.492 RESID 28 (N): H 8.493 8.493 8.590 -0.097 RESID 29 (G): H 8.302 8.302 8.637 -0.335 RESID 30 (L): HA 4.640 4.640 4.770 -0.130 RESID 30 (L): CA 53.338 53.338 51.899 1.439 RESID 30 (L): CB 41.738 41.738 43.656 -1.917 RESID 30 (L): H 7.828 7.828 7.622 0.206 RESID 31 (P): HA 4.474 4.474 4.388 0.086 RESID 31 (P): CA 63.088 63.088 62.743 0.345 RESID 31 (P): CB 32.146 32.146 32.026 0.120 RESID 32 (V): HA 4.166 4.166 4.163 0.003 RESID 32 (V): CA 62.342 62.342 62.422 -0.080 RESID 32 (V): CB 32.691 32.691 32.361 0.331 RESID 32 (V): H 8.330 8.330 8.380 -0.050 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.450 RESID 4 (C): ----- -0.109 ----- -2.415 16.785 -0.034 RESID 5 (G): ----- ----- ----- 1.534 ----- -0.069 RESID 6 (E): ----- 0.224 ----- ----- 1.256 -0.273 RESID 7 (T): ----- -0.176 ----- 0.177 -0.531 0.227 RESID 8 (C): ----- -0.381 ----- -2.219 20.708 -0.440 RESID 9 (V): ----- 0.188 ----- -0.965 0.541 0.458 RESID 10 (G): ----- ----- ----- 0.222 ----- 0.146 RESID 11 (G): ----- ----- ----- 0.652 ----- -0.149 RESID 12 (T): ----- 0.128 ----- 0.508 -0.404 0.301 RESID 13 (C): ----- -0.138 ----- -2.739 15.130 -0.128 RESID 14 (N): ----- 0.039 ----- -0.624 1.362 1.958 RESID 15 (T): ----- -0.244 ----- 0.357 0.725 1.276 RESID 16 (P): ----- -0.235 ----- 0.137 0.018 ----- RESID 17 (G): ----- ----- ----- 0.389 ----- 0.748 RESID 18 (C): ----- -0.300 ----- -1.242 20.832 0.094 RESID 19 (T): ----- -0.022 ----- -1.125 0.378 0.468 RESID 20 (C): ----- -0.023 ----- -1.849 13.988 0.047 RESID 21 (S): ----- -0.109 ----- -0.527 -2.294 -0.123 RESID 22 (W): ----- -0.485 ----- 1.062 0.042 -0.421 RESID 23 (P): ----- -0.086 ----- 2.769 0.905 ----- RESID 24 (V): ----- -0.017 ----- 2.011 1.374 0.703 RESID 25 (C): ----- -0.480 ----- -1.698 18.154 -0.612 RESID 26 (T): ----- 0.088 ----- 0.353 0.283 0.585 RESID 27 (R): ----- -0.396 ----- 1.139 -2.882 0.238 RESID 28 (N): ----- -0.213 ----- 0.156 -0.492 -0.097 RESID 29 (G): ----- ----- ----- ----- ----- -0.335 RESID 30 (L): ----- -0.130 ----- 1.439 -1.917 0.206 RESID 31 (P): ----- 0.086 ----- 0.345 0.120 ----- RESID 32 (V): ----- 0.003 ----- -0.080 0.331 -0.050 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 38 Average Difference: 0.005 +/- 0.277 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: 1.345 ppm Count: 27 Average Difference: 0.083 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 8.953 ppm Count: 24 Average Difference: -4.350 +/- 7.994 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 28 Average Difference: -0.191 +/- 0.537 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.424 0.067 RESID 3 (G): H 8.350 8.350 7.853 0.497 RESID 4 (C): HA 4.668 4.668 4.772 -0.104 RESID 4 (C): CA 56.829 56.829 59.224 -2.395 RESID 4 (C): CB 45.748 45.748 29.950 15.798 RESID 4 (C): H 8.401 8.401 8.272 0.129 RESID 5 (G): CA 46.417 46.417 45.473 0.944 RESID 5 (G): H 8.535 8.535 8.786 -0.251 RESID 6 (E): HA 4.641 4.641 4.562 0.079 RESID 6 (E): CB 32.152 32.152 30.750 1.402 RESID 6 (E): H 7.723 7.723 7.915 -0.192 RESID 7 (T): HA 4.541 4.541 4.699 -0.158 RESID 7 (T): CA 60.757 60.757 60.240 0.517 RESID 7 (T): CB 70.536 70.536 71.437 -0.901 RESID 7 (T): H 8.525 8.525 8.356 0.169 RESID 8 (C): HA 4.966 4.966 5.436 -0.470 RESID 8 (C): CA 54.658 54.658 57.312 -2.654 RESID 8 (C): CB 47.473 47.473 27.234 20.239 RESID 8 (C): H 8.250 8.250 8.743 -0.493 RESID 9 (V): HA 3.837 3.837 3.705 0.132 RESID 9 (V): CA 65.351 65.351 65.685 -0.334 RESID 9 (V): CB 31.941 31.941 31.003 0.938 RESID 9 (V): H 8.553 8.553 8.124 0.429 RESID 10 (G): CA 45.860 45.860 45.286 0.574 RESID 10 (G): H 8.696 8.696 8.676 0.020 RESID 11 (G): CA 45.618 45.618 45.115 0.503 RESID 11 (G): H 8.251 8.251 8.438 -0.187 RESID 12 (T): HA 4.706 4.706 4.587 0.119 RESID 12 (T): CA 60.867 60.867 60.105 0.762 RESID 12 (T): CB 71.561 71.561 70.486 1.075 RESID 12 (T): H 7.837 7.837 7.512 0.325 RESID 13 (C): HA 4.699 4.699 5.205 -0.506 RESID 13 (C): CA 55.420 55.420 57.516 -2.096 RESID 13 (C): CB 45.082 45.082 30.740 14.342 RESID 13 (C): H 8.564 8.564 8.848 -0.284 RESID 14 (N): HA 4.689 4.689 4.855 -0.166 RESID 14 (N): CA 54.393 54.393 54.387 0.006 RESID 14 (N): CB 40.080 40.080 39.693 0.387 RESID 14 (N): H 10.716 10.716 9.537 1.179 RESID 15 (T): HA 4.361 4.361 4.748 -0.387 RESID 15 (T): CA 61.905 61.905 60.311 1.594 RESID 15 (T): CB 69.574 69.574 69.466 0.108 RESID 15 (T): H 9.263 9.263 8.737 0.526 RESID 16 (P): HA 4.279 4.279 4.468 -0.189 RESID 16 (P): CA 64.063 64.063 63.833 0.230 RESID 16 (P): CB 32.009 32.009 31.903 0.106 RESID 17 (G): CA 45.227 45.227 44.737 0.490 RESID 17 (G): H 8.740 8.740 7.909 0.831 RESID 18 (C): HA 5.245 5.245 5.618 -0.373 RESID 18 (C): CA 56.305 56.305 57.788 -1.483 RESID 18 (C): CB 47.976 47.976 27.475 20.501 RESID 18 (C): H 7.646 7.646 7.642 0.004 RESID 19 (T): HA 4.516 4.516 4.602 -0.086 RESID 19 (T): CA 60.497 60.497 61.378 -0.881 RESID 19 (T): CB 71.556 71.556 71.561 -0.005 RESID 19 (T): H 9.367 9.367 8.986 0.381 RESID 20 (C): HA 4.545 4.545 4.608 -0.063 RESID 20 (C): CA 56.622 56.622 58.230 -1.608 RESID 20 (C): CB 40.448 40.448 26.908 13.540 RESID 20 (C): H 8.917 8.917 8.842 0.075 RESID 21 (S): HA 4.713 4.713 4.786 -0.073 RESID 21 (S): CA 56.649 56.649 57.464 -0.815 RESID 21 (S): CB 61.794 61.794 63.707 -1.913 RESID 21 (S): H 9.027 9.027 8.941 0.086 RESID 22 (W): HA 4.084 4.084 4.542 -0.458 RESID 22 (W): CA 59.190 59.190 58.344 0.846 RESID 22 (W): CB 29.820 29.820 29.631 0.189 RESID 22 (W): H 8.128 8.128 8.140 -0.012 RESID 23 (P): HA 3.426 3.426 3.385 0.041 RESID 23 (P): CA 64.961 64.961 62.227 2.734 RESID 23 (P): CB 31.840 31.840 31.131 0.709 RESID 24 (V): HA 4.326 4.326 4.363 -0.037 RESID 24 (V): CA 61.667 61.667 59.434 2.233 RESID 24 (V): CB 35.192 35.192 34.180 1.012 RESID 24 (V): H 8.327 8.327 7.386 0.941 RESID 25 (C): HA 5.066 5.066 5.507 -0.441 RESID 25 (C): CA 56.578 56.578 58.241 -1.663 RESID 25 (C): CB 44.927 44.927 27.828 17.099 RESID 25 (C): H 7.995 7.995 8.733 -0.738 RESID 26 (T): HA 4.892 4.892 4.832 0.060 RESID 26 (T): CA 60.154 60.154 59.894 0.260 RESID 26 (T): CB 71.716 71.716 71.646 0.070 RESID 26 (T): H 9.587 9.587 9.135 0.452 RESID 27 (R): HA 4.660 4.660 5.038 -0.378 RESID 27 (R): CA 56.249 56.249 54.709 1.540 RESID 27 (R): CB 30.883 30.883 33.063 -2.180 RESID 27 (R): H 8.733 8.733 8.475 0.258 RESID 28 (N): HA 4.643 4.643 4.690 -0.047 RESID 28 (N): CA 53.073 53.073 53.485 -0.412 RESID 28 (N): CB 38.786 38.786 37.189 1.597 RESID 28 (N): H 8.493 8.493 8.551 -0.058 RESID 29 (G): H 8.302 8.302 8.505 -0.203 RESID 30 (L): HA 4.640 4.640 4.631 0.009 RESID 30 (L): CA 53.338 53.338 51.278 2.060 RESID 30 (L): CB 41.738 41.738 43.387 -1.649 RESID 30 (L): H 7.828 7.828 7.691 0.137 RESID 31 (P): HA 4.474 4.474 4.325 0.149 RESID 31 (P): CA 63.088 63.088 62.785 0.303 RESID 31 (P): CB 32.146 32.146 31.998 0.148 RESID 32 (V): HA 4.166 4.166 3.930 0.236 RESID 32 (V): CA 62.342 62.342 63.914 -1.572 RESID 32 (V): CB 32.691 32.691 31.401 1.290 RESID 32 (V): H 8.330 8.330 8.542 -0.212 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.497 RESID 4 (C): ----- -0.104 ----- -2.395 15.798 0.129 RESID 5 (G): ----- ----- ----- 0.944 ----- -0.251 RESID 6 (E): ----- 0.079 ----- ----- 1.402 -0.192 RESID 7 (T): ----- -0.158 ----- 0.517 -0.901 0.169 RESID 8 (C): ----- -0.470 ----- -2.654 20.239 -0.493 RESID 9 (V): ----- 0.132 ----- -0.334 0.938 0.429 RESID 10 (G): ----- ----- ----- 0.574 ----- 0.020 RESID 11 (G): ----- ----- ----- 0.503 ----- -0.187 RESID 12 (T): ----- 0.119 ----- 0.762 1.075 0.325 RESID 13 (C): ----- -0.506 ----- -2.096 14.342 -0.284 RESID 14 (N): ----- -0.166 ----- 0.006 0.387 1.179 RESID 15 (T): ----- -0.387 ----- 1.594 0.108 0.526 RESID 16 (P): ----- -0.189 ----- 0.230 0.106 ----- RESID 17 (G): ----- ----- ----- 0.490 ----- 0.831 RESID 18 (C): ----- -0.373 ----- -1.483 20.501 0.004 RESID 19 (T): ----- -0.086 ----- -0.881 -0.005 0.381 RESID 20 (C): ----- -0.063 ----- -1.608 13.540 0.075 RESID 21 (S): ----- -0.073 ----- -0.815 -1.913 0.086 RESID 22 (W): ----- -0.458 ----- 0.846 0.189 -0.012 RESID 23 (P): ----- 0.041 ----- 2.734 0.709 ----- RESID 24 (V): ----- -0.037 ----- 2.233 1.012 0.941 RESID 25 (C): ----- -0.441 ----- -1.663 17.099 -0.738 RESID 26 (T): ----- 0.060 ----- 0.260 0.070 0.452 RESID 27 (R): ----- -0.378 ----- 1.540 -2.180 0.258 RESID 28 (N): ----- -0.047 ----- -0.412 1.597 -0.058 RESID 29 (G): ----- ----- ----- ----- ----- -0.203 RESID 30 (L): ----- 0.009 ----- 2.060 -1.649 0.137 RESID 31 (P): ----- 0.149 ----- 0.303 0.148 ----- RESID 32 (V): ----- 0.236 ----- -1.572 1.290 -0.212 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 38 Average Difference: 0.013 +/- 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: 1.415 ppm Count: 27 Average Difference: 0.012 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 8.619 ppm Count: 24 Average Difference: -4.329 +/- 7.613 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 28 Average Difference: -0.138 +/- 0.423 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.215 0.276 RESID 3 (G): H 8.350 8.350 7.587 0.763 RESID 4 (C): HA 4.668 4.668 4.697 -0.029 RESID 4 (C): CA 56.829 56.829 58.695 -1.866 RESID 4 (C): CB 45.748 45.748 29.734 16.014 RESID 4 (C): H 8.401 8.401 8.052 0.349 RESID 5 (G): CA 46.417 46.417 45.315 1.102 RESID 5 (G): H 8.535 8.535 8.666 -0.132 RESID 6 (E): HA 4.641 4.641 4.437 0.204 RESID 6 (E): CB 32.152 32.152 30.207 1.945 RESID 6 (E): H 7.723 7.723 7.867 -0.144 RESID 7 (T): HA 4.541 4.541 4.704 -0.163 RESID 7 (T): CA 60.757 60.757 59.895 0.862 RESID 7 (T): CB 70.536 70.536 70.873 -0.336 RESID 7 (T): H 8.525 8.525 8.222 0.303 RESID 8 (C): HA 4.966 4.966 5.361 -0.395 RESID 8 (C): CA 54.658 54.658 57.343 -2.685 RESID 8 (C): CB 47.473 47.473 26.512 20.961 RESID 8 (C): H 8.250 8.250 8.645 -0.395 RESID 9 (V): HA 3.837 3.837 4.019 -0.182 RESID 9 (V): CA 65.351 65.351 65.672 -0.321 RESID 9 (V): CB 31.941 31.941 31.212 0.729 RESID 9 (V): H 8.553 8.553 8.145 0.408 RESID 10 (G): CA 45.860 45.860 45.272 0.588 RESID 10 (G): H 8.696 8.696 8.702 -0.006 RESID 11 (G): CA 45.618 45.618 44.803 0.814 RESID 11 (G): H 8.251 8.251 8.058 0.193 RESID 12 (T): HA 4.706 4.706 4.711 -0.005 RESID 12 (T): CA 60.867 60.867 61.086 -0.218 RESID 12 (T): CB 71.561 71.561 71.973 -0.412 RESID 12 (T): H 7.837 7.837 7.619 0.218 RESID 13 (C): HA 4.699 4.699 4.707 -0.008 RESID 13 (C): CA 55.420 55.420 57.824 -2.404 RESID 13 (C): CB 45.082 45.082 29.815 15.267 RESID 13 (C): H 8.564 8.564 8.799 -0.235 RESID 14 (N): HA 4.689 4.689 4.849 -0.160 RESID 14 (N): CA 54.393 54.393 54.078 0.315 RESID 14 (N): CB 40.080 40.080 39.565 0.515 RESID 14 (N): H 10.716 10.716 9.513 1.203 RESID 15 (T): HA 4.361 4.361 4.829 -0.468 RESID 15 (T): CA 61.905 61.905 60.259 1.646 RESID 15 (T): CB 69.574 69.574 69.627 -0.054 RESID 15 (T): H 9.263 9.263 8.559 0.704 RESID 16 (P): HA 4.279 4.279 4.532 -0.253 RESID 16 (P): CA 64.063 64.063 63.911 0.152 RESID 16 (P): CB 32.009 32.009 32.005 0.004 RESID 17 (G): CA 45.227 45.227 44.694 0.533 RESID 17 (G): H 8.740 8.740 7.942 0.798 RESID 18 (C): HA 5.245 5.245 5.685 -0.440 RESID 18 (C): CA 56.305 56.305 57.519 -1.214 RESID 18 (C): CB 47.976 47.976 27.177 20.799 RESID 18 (C): H 7.646 7.646 7.656 -0.010 RESID 19 (T): HA 4.516 4.516 4.492 0.024 RESID 19 (T): CA 60.497 60.497 60.899 -0.402 RESID 19 (T): CB 71.556 71.556 70.728 0.828 RESID 19 (T): H 9.367 9.367 8.793 0.574 RESID 20 (C): HA 4.545 4.545 4.543 0.002 RESID 20 (C): CA 56.622 56.622 58.488 -1.866 RESID 20 (C): CB 40.448 40.448 26.924 13.524 RESID 20 (C): H 8.917 8.917 8.566 0.351 RESID 21 (S): HA 4.713 4.713 4.767 -0.054 RESID 21 (S): CA 56.649 56.649 57.275 -0.626 RESID 21 (S): CB 61.794 61.794 62.963 -1.169 RESID 21 (S): H 9.027 9.027 9.201 -0.174 RESID 22 (W): HA 4.084 4.084 4.530 -0.446 RESID 22 (W): CA 59.190 59.190 57.997 1.193 RESID 22 (W): CB 29.820 29.820 29.937 -0.117 RESID 22 (W): H 8.128 8.128 8.355 -0.227 RESID 23 (P): HA 3.426 3.426 3.459 -0.033 RESID 23 (P): CA 64.961 64.961 62.221 2.740 RESID 23 (P): CB 31.840 31.840 31.110 0.730 RESID 24 (V): HA 4.326 4.326 4.396 -0.070 RESID 24 (V): CA 61.667 61.667 59.480 2.187 RESID 24 (V): CB 35.192 35.192 34.220 0.972 RESID 24 (V): H 8.327 8.327 7.592 0.735 RESID 25 (C): HA 5.066 5.066 5.493 -0.427 RESID 25 (C): CA 56.578 56.578 58.498 -1.920 RESID 25 (C): CB 44.927 44.927 27.336 17.591 RESID 25 (C): H 7.995 7.995 8.853 -0.858 RESID 26 (T): HA 4.892 4.892 4.913 -0.021 RESID 26 (T): CA 60.154 60.154 59.911 0.243 RESID 26 (T): CB 71.716 71.716 71.492 0.224 RESID 26 (T): H 9.587 9.587 9.157 0.430 RESID 27 (R): HA 4.660 4.660 5.285 -0.625 RESID 27 (R): CA 56.249 56.249 55.004 1.245 RESID 27 (R): CB 30.883 30.883 33.606 -2.723 RESID 27 (R): H 8.733 8.733 8.544 0.189 RESID 28 (N): HA 4.643 4.643 4.843 -0.200 RESID 28 (N): CA 53.073 53.073 52.670 0.403 RESID 28 (N): CB 38.786 38.786 40.278 -1.492 RESID 28 (N): H 8.493 8.493 8.078 0.415 RESID 29 (G): H 8.302 8.302 8.616 -0.314 RESID 30 (L): HA 4.640 4.640 4.699 -0.059 RESID 30 (L): CA 53.338 53.338 51.855 1.483 RESID 30 (L): CB 41.738 41.738 43.083 -1.345 RESID 30 (L): H 7.828 7.828 7.478 0.350 RESID 31 (P): HA 4.474 4.474 4.387 0.087 RESID 31 (P): CA 63.088 63.088 63.010 0.078 RESID 31 (P): CB 32.146 32.146 31.927 0.219 RESID 32 (V): HA 4.166 4.166 3.907 0.259 RESID 32 (V): CA 62.342 62.342 63.362 -1.020 RESID 32 (V): CB 32.691 32.691 31.719 0.972 RESID 32 (V): H 8.330 8.330 8.506 -0.176 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.763 RESID 4 (C): ----- -0.029 ----- -1.866 16.014 0.349 RESID 5 (G): ----- ----- ----- 1.102 ----- -0.132 RESID 6 (E): ----- 0.204 ----- ----- 1.945 -0.144 RESID 7 (T): ----- -0.163 ----- 0.862 -0.336 0.303 RESID 8 (C): ----- -0.395 ----- -2.685 20.961 -0.395 RESID 9 (V): ----- -0.182 ----- -0.321 0.729 0.408 RESID 10 (G): ----- ----- ----- 0.588 ----- -0.006 RESID 11 (G): ----- ----- ----- 0.814 ----- 0.193 RESID 12 (T): ----- -0.005 ----- -0.218 -0.412 0.218 RESID 13 (C): ----- -0.008 ----- -2.404 15.267 -0.235 RESID 14 (N): ----- -0.160 ----- 0.315 0.515 1.203 RESID 15 (T): ----- -0.468 ----- 1.646 -0.054 0.704 RESID 16 (P): ----- -0.253 ----- 0.152 0.004 ----- RESID 17 (G): ----- ----- ----- 0.533 ----- 0.798 RESID 18 (C): ----- -0.440 ----- -1.214 20.799 -0.010 RESID 19 (T): ----- 0.024 ----- -0.402 0.828 0.574 RESID 20 (C): ----- 0.002 ----- -1.866 13.524 0.351 RESID 21 (S): ----- -0.054 ----- -0.626 -1.169 -0.174 RESID 22 (W): ----- -0.446 ----- 1.193 -0.117 -0.227 RESID 23 (P): ----- -0.033 ----- 2.740 0.730 ----- RESID 24 (V): ----- -0.070 ----- 2.187 0.972 0.735 RESID 25 (C): ----- -0.427 ----- -1.920 17.591 -0.858 RESID 26 (T): ----- -0.021 ----- 0.243 0.224 0.430 RESID 27 (R): ----- -0.625 ----- 1.245 -2.723 0.189 RESID 28 (N): ----- -0.200 ----- 0.403 -1.492 0.415 RESID 29 (G): ----- ----- ----- ----- ----- -0.314 RESID 30 (L): ----- -0.059 ----- 1.483 -1.345 0.350 RESID 31 (P): ----- 0.087 ----- 0.078 0.219 ----- RESID 32 (V): ----- 0.259 ----- -1.020 0.972 -0.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 38 Average Difference: 0.010 +/- 0.291 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: 1.369 ppm Count: 27 Average Difference: -0.039 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 8.838 ppm Count: 24 Average Difference: -4.319 +/- 7.877 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 28 Average Difference: -0.200 +/- 0.443 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.420 0.071 RESID 3 (G): H 8.350 8.350 7.396 0.954 RESID 4 (C): HA 4.668 4.668 4.604 0.064 RESID 4 (C): CA 56.829 56.829 59.033 -2.204 RESID 4 (C): CB 45.748 45.748 27.393 18.355 RESID 4 (C): H 8.401 8.401 8.610 -0.209 RESID 5 (G): CA 46.417 46.417 44.868 1.549 RESID 5 (G): H 8.535 8.535 8.715 -0.180 RESID 6 (E): HA 4.641 4.641 4.532 0.109 RESID 6 (E): CB 32.152 32.152 31.595 0.557 RESID 6 (E): H 7.723 7.723 8.061 -0.338 RESID 7 (T): HA 4.541 4.541 4.946 -0.405 RESID 7 (T): CA 60.757 60.757 60.142 0.615 RESID 7 (T): CB 70.536 70.536 71.299 -0.763 RESID 7 (T): H 8.525 8.525 8.328 0.197 RESID 8 (C): HA 4.966 4.966 5.385 -0.419 RESID 8 (C): CA 54.658 54.658 57.039 -2.381 RESID 8 (C): CB 47.473 47.473 26.859 20.614 RESID 8 (C): H 8.250 8.250 8.853 -0.603 RESID 9 (V): HA 3.837 3.837 3.938 -0.101 RESID 9 (V): CA 65.351 65.351 66.147 -0.796 RESID 9 (V): CB 31.941 31.941 31.376 0.565 RESID 9 (V): H 8.553 8.553 8.044 0.509 RESID 10 (G): CA 45.860 45.860 45.699 0.161 RESID 10 (G): H 8.696 8.696 8.741 -0.045 RESID 11 (G): CA 45.618 45.618 45.285 0.334 RESID 11 (G): H 8.251 8.251 8.180 0.071 RESID 12 (T): HA 4.706 4.706 4.507 0.199 RESID 12 (T): CA 60.867 60.867 60.518 0.349 RESID 12 (T): CB 71.561 71.561 71.734 -0.173 RESID 12 (T): H 7.837 7.837 7.495 0.342 RESID 13 (C): HA 4.699 4.699 4.900 -0.201 RESID 13 (C): CA 55.420 55.420 58.773 -3.353 RESID 13 (C): CB 45.082 45.082 27.986 17.096 RESID 13 (C): H 8.564 8.564 8.820 -0.256 RESID 14 (N): HA 4.689 4.689 4.643 0.046 RESID 14 (N): CA 54.393 54.393 55.057 -0.664 RESID 14 (N): CB 40.080 40.080 38.917 1.163 RESID 14 (N): H 10.716 10.716 8.763 1.953 RESID 15 (T): HA 4.361 4.361 4.612 -0.251 RESID 15 (T): CA 61.905 61.905 60.818 1.087 RESID 15 (T): CB 69.574 69.574 69.237 0.337 RESID 15 (T): H 9.263 9.263 8.252 1.011 RESID 16 (P): HA 4.279 4.279 4.437 -0.158 RESID 16 (P): CA 64.063 64.063 63.604 0.459 RESID 16 (P): CB 32.009 32.009 31.848 0.161 RESID 17 (G): CA 45.227 45.227 44.660 0.567 RESID 17 (G): H 8.740 8.740 7.853 0.887 RESID 18 (C): HA 5.245 5.245 5.335 -0.090 RESID 18 (C): CA 56.305 56.305 57.473 -1.168 RESID 18 (C): CB 47.976 47.976 28.640 19.336 RESID 18 (C): H 7.646 7.646 7.502 0.144 RESID 19 (T): HA 4.516 4.516 4.424 0.092 RESID 19 (T): CA 60.497 60.497 62.137 -1.640 RESID 19 (T): CB 71.556 71.556 70.290 1.266 RESID 19 (T): H 9.367 9.367 8.551 0.816 RESID 20 (C): HA 4.545 4.545 4.851 -0.306 RESID 20 (C): CA 56.622 56.622 57.654 -1.032 RESID 20 (C): CB 40.448 40.448 26.237 14.211 RESID 20 (C): H 8.917 8.917 8.923 -0.006 RESID 21 (S): HA 4.713 4.713 4.730 -0.017 RESID 21 (S): CA 56.649 56.649 56.198 0.451 RESID 21 (S): CB 61.794 61.794 62.273 -0.479 RESID 21 (S): H 9.027 9.027 8.441 0.586 RESID 22 (W): HA 4.084 4.084 4.485 -0.401 RESID 22 (W): CA 59.190 59.190 57.919 1.271 RESID 22 (W): CB 29.820 29.820 29.907 -0.087 RESID 22 (W): H 8.128 8.128 8.310 -0.182 RESID 23 (P): HA 3.426 3.426 3.422 0.004 RESID 23 (P): CA 64.961 64.961 62.301 2.660 RESID 23 (P): CB 31.840 31.840 31.130 0.710 RESID 24 (V): HA 4.326 4.326 4.327 -0.001 RESID 24 (V): CA 61.667 61.667 59.834 1.833 RESID 24 (V): CB 35.192 35.192 33.476 1.716 RESID 24 (V): H 8.327 8.327 7.415 0.912 RESID 25 (C): HA 5.066 5.066 5.533 -0.467 RESID 25 (C): CA 56.578 56.578 58.443 -1.865 RESID 25 (C): CB 44.927 44.927 27.440 17.487 RESID 25 (C): H 7.995 7.995 8.663 -0.668 RESID 26 (T): HA 4.892 4.892 4.575 0.317 RESID 26 (T): CA 60.154 60.154 60.153 0.001 RESID 26 (T): CB 71.716 71.716 70.595 1.121 RESID 26 (T): H 9.587 9.587 8.995 0.592 RESID 27 (R): HA 4.660 4.660 4.655 0.005 RESID 27 (R): CA 56.249 56.249 54.790 1.459 RESID 27 (R): CB 30.883 30.883 32.650 -1.767 RESID 27 (R): H 8.733 8.733 8.346 0.387 RESID 28 (N): HA 4.643 4.643 4.672 -0.029 RESID 28 (N): CA 53.073 53.073 54.470 -1.397 RESID 28 (N): CB 38.786 38.786 39.188 -0.403 RESID 28 (N): H 8.493 8.493 8.450 0.043 RESID 29 (G): H 8.302 8.302 8.386 -0.084 RESID 30 (L): HA 4.640 4.640 4.781 -0.141 RESID 30 (L): CA 53.338 53.338 52.849 0.489 RESID 30 (L): CB 41.738 41.738 41.379 0.359 RESID 30 (L): H 7.828 7.828 7.635 0.193 RESID 31 (P): HA 4.474 4.474 4.453 0.021 RESID 31 (P): CA 63.088 63.088 63.090 -0.002 RESID 31 (P): CB 32.146 32.146 31.775 0.371 RESID 32 (V): HA 4.166 4.166 4.427 -0.261 RESID 32 (V): CA 62.342 62.342 60.233 2.109 RESID 32 (V): CB 32.691 32.691 34.237 -1.546 RESID 32 (V): H 8.330 8.330 8.609 -0.279 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.954 RESID 4 (C): ----- 0.064 ----- -2.204 18.355 -0.209 RESID 5 (G): ----- ----- ----- 1.549 ----- -0.180 RESID 6 (E): ----- 0.109 ----- ----- 0.557 -0.338 RESID 7 (T): ----- -0.405 ----- 0.615 -0.763 0.197 RESID 8 (C): ----- -0.419 ----- -2.381 20.614 -0.603 RESID 9 (V): ----- -0.101 ----- -0.796 0.565 0.509 RESID 10 (G): ----- ----- ----- 0.161 ----- -0.045 RESID 11 (G): ----- ----- ----- 0.334 ----- 0.071 RESID 12 (T): ----- 0.199 ----- 0.349 -0.173 0.342 RESID 13 (C): ----- -0.201 ----- -3.353 17.096 -0.256 RESID 14 (N): ----- 0.046 ----- -0.664 1.163 1.953 RESID 15 (T): ----- -0.251 ----- 1.087 0.337 1.011 RESID 16 (P): ----- -0.158 ----- 0.459 0.161 ----- RESID 17 (G): ----- ----- ----- 0.567 ----- 0.887 RESID 18 (C): ----- -0.090 ----- -1.168 19.336 0.144 RESID 19 (T): ----- 0.092 ----- -1.640 1.266 0.816 RESID 20 (C): ----- -0.306 ----- -1.032 14.211 -0.006 RESID 21 (S): ----- -0.017 ----- 0.451 -0.479 0.586 RESID 22 (W): ----- -0.401 ----- 1.271 -0.087 -0.182 RESID 23 (P): ----- 0.004 ----- 2.660 0.710 ----- RESID 24 (V): ----- -0.001 ----- 1.833 1.716 0.912 RESID 25 (C): ----- -0.467 ----- -1.865 17.487 -0.668 RESID 26 (T): ----- 0.317 ----- 0.001 1.121 0.592 RESID 27 (R): ----- 0.005 ----- 1.459 -1.767 0.387 RESID 28 (N): ----- -0.029 ----- -1.397 -0.403 0.043 RESID 29 (G): ----- ----- ----- ----- ----- -0.084 RESID 30 (L): ----- -0.141 ----- 0.489 0.359 0.193 RESID 31 (P): ----- 0.021 ----- -0.002 0.371 ----- RESID 32 (V): ----- -0.261 ----- 2.109 -1.546 -0.279 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 38 Average Difference: 0.043 +/- 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: 1.456 ppm Count: 27 Average Difference: 0.041 +/- 1.483 ppm DATA CS_STAT_INFO CB RMS: 9.016 ppm Count: 24 Average Difference: -4.592 +/- 7.926 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 28 Average Difference: -0.244 +/- 0.574 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.579 -0.088 RESID 3 (G): H 8.350 8.350 7.642 0.708 RESID 4 (C): HA 4.668 4.668 4.676 -0.008 RESID 4 (C): CA 56.829 56.829 58.836 -2.007 RESID 4 (C): CB 45.748 45.748 27.106 18.642 RESID 4 (C): H 8.401 8.401 8.601 -0.200 RESID 5 (G): CA 46.417 46.417 45.267 1.151 RESID 5 (G): H 8.535 8.535 8.800 -0.265 RESID 6 (E): HA 4.641 4.641 4.538 0.103 RESID 6 (E): CB 32.152 32.152 30.609 1.543 RESID 6 (E): H 7.723 7.723 7.857 -0.134 RESID 7 (T): HA 4.541 4.541 4.689 -0.148 RESID 7 (T): CA 60.757 60.757 60.236 0.521 RESID 7 (T): CB 70.536 70.536 71.070 -0.534 RESID 7 (T): H 8.525 8.525 8.221 0.304 RESID 8 (C): HA 4.966 4.966 5.048 -0.082 RESID 8 (C): CA 54.658 54.658 56.612 -1.954 RESID 8 (C): CB 47.473 47.473 26.490 20.983 RESID 8 (C): H 8.250 8.250 8.671 -0.421 RESID 9 (V): HA 3.837 3.837 3.545 0.292 RESID 9 (V): CA 65.351 65.351 66.037 -0.686 RESID 9 (V): CB 31.941 31.941 31.367 0.574 RESID 9 (V): H 8.553 8.553 8.124 0.429 RESID 10 (G): CA 45.860 45.860 45.556 0.304 RESID 10 (G): H 8.696 8.696 8.609 0.087 RESID 11 (G): CA 45.618 45.618 45.544 0.074 RESID 11 (G): H 8.251 8.251 8.512 -0.261 RESID 12 (T): HA 4.706 4.706 4.633 0.073 RESID 12 (T): CA 60.867 60.867 59.903 0.964 RESID 12 (T): CB 71.561 71.561 70.531 1.030 RESID 12 (T): H 7.837 7.837 7.563 0.274 RESID 13 (C): HA 4.699 4.699 4.820 -0.121 RESID 13 (C): CA 55.420 55.420 58.540 -3.120 RESID 13 (C): CB 45.082 45.082 28.047 17.035 RESID 13 (C): H 8.564 8.564 8.737 -0.173 RESID 14 (N): HA 4.689 4.689 4.629 0.060 RESID 14 (N): CA 54.393 54.393 54.773 -0.380 RESID 14 (N): CB 40.080 40.080 38.749 1.331 RESID 14 (N): H 10.716 10.716 8.862 1.854 RESID 15 (T): HA 4.361 4.361 4.642 -0.281 RESID 15 (T): CA 61.905 61.905 61.715 0.189 RESID 15 (T): CB 69.574 69.574 69.627 -0.053 RESID 15 (T): H 9.263 9.263 8.103 1.160 RESID 16 (P): HA 4.279 4.279 4.456 -0.177 RESID 16 (P): CA 64.063 64.063 64.013 0.050 RESID 16 (P): CB 32.009 32.009 31.993 0.016 RESID 17 (G): CA 45.227 45.227 44.874 0.353 RESID 17 (G): H 8.740 8.740 8.049 0.691 RESID 18 (C): HA 5.245 5.245 5.559 -0.314 RESID 18 (C): CA 56.305 56.305 57.500 -1.195 RESID 18 (C): CB 47.976 47.976 27.341 20.635 RESID 18 (C): H 7.646 7.646 7.769 -0.123 RESID 19 (T): HA 4.516 4.516 4.604 -0.088 RESID 19 (T): CA 60.497 60.497 61.453 -0.956 RESID 19 (T): CB 71.556 71.556 71.091 0.465 RESID 19 (T): H 9.367 9.367 9.108 0.259 RESID 20 (C): HA 4.545 4.545 4.825 -0.280 RESID 20 (C): CA 56.622 56.622 58.315 -1.693 RESID 20 (C): CB 40.448 40.448 26.362 14.086 RESID 20 (C): H 8.917 8.917 8.938 -0.021 RESID 21 (S): HA 4.713 4.713 4.774 -0.061 RESID 21 (S): CA 56.649 56.649 55.332 1.317 RESID 21 (S): CB 61.794 61.794 62.307 -0.513 RESID 21 (S): H 9.027 9.027 8.969 0.058 RESID 22 (W): HA 4.084 4.084 4.579 -0.495 RESID 22 (W): CA 59.190 59.190 57.778 1.412 RESID 22 (W): CB 29.820 29.820 29.545 0.275 RESID 22 (W): H 8.128 8.128 7.803 0.325 RESID 23 (P): HA 3.426 3.426 3.515 -0.089 RESID 23 (P): CA 64.961 64.961 62.208 2.753 RESID 23 (P): CB 31.840 31.840 30.926 0.914 RESID 24 (V): HA 4.326 4.326 4.398 -0.072 RESID 24 (V): CA 61.667 61.667 59.276 2.391 RESID 24 (V): CB 35.192 35.192 33.631 1.561 RESID 24 (V): H 8.327 8.327 7.783 0.544 RESID 25 (C): HA 5.066 5.066 5.454 -0.388 RESID 25 (C): CA 56.578 56.578 58.741 -2.163 RESID 25 (C): CB 44.927 44.927 26.806 18.121 RESID 25 (C): H 7.995 7.995 8.360 -0.365 RESID 26 (T): HA 4.892 4.892 4.788 0.104 RESID 26 (T): CA 60.154 60.154 59.719 0.435 RESID 26 (T): CB 71.716 71.716 71.755 -0.039 RESID 26 (T): H 9.587 9.587 8.989 0.598 RESID 27 (R): HA 4.660 4.660 4.939 -0.279 RESID 27 (R): CA 56.249 56.249 54.695 1.554 RESID 27 (R): CB 30.883 30.883 32.532 -1.649 RESID 27 (R): H 8.733 8.733 8.512 0.221 RESID 28 (N): HA 4.643 4.643 4.632 0.011 RESID 28 (N): CA 53.073 53.073 53.326 -0.253 RESID 28 (N): CB 38.786 38.786 38.092 0.695 RESID 28 (N): H 8.493 8.493 8.731 -0.238 RESID 29 (G): H 8.302 8.302 8.144 0.158 RESID 30 (L): HA 4.640 4.640 4.356 0.284 RESID 30 (L): CA 53.338 53.338 53.945 -0.607 RESID 30 (L): CB 41.738 41.738 41.816 -0.078 RESID 30 (L): H 7.828 7.828 7.603 0.225 RESID 31 (P): HA 4.474 4.474 4.224 0.250 RESID 31 (P): CA 63.088 63.088 63.619 -0.531 RESID 31 (P): CB 32.146 32.146 32.148 -0.002 RESID 32 (V): HA 4.166 4.166 4.131 0.035 RESID 32 (V): CA 62.342 62.342 62.494 -0.152 RESID 32 (V): CB 32.691 32.691 31.869 0.822 RESID 32 (V): H 8.330 8.330 8.416 -0.086 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.708 RESID 4 (C): ----- -0.008 ----- -2.007 18.642 -0.200 RESID 5 (G): ----- ----- ----- 1.151 ----- -0.265 RESID 6 (E): ----- 0.103 ----- ----- 1.543 -0.134 RESID 7 (T): ----- -0.148 ----- 0.521 -0.534 0.304 RESID 8 (C): ----- -0.082 ----- -1.954 20.983 -0.421 RESID 9 (V): ----- 0.292 ----- -0.686 0.574 0.429 RESID 10 (G): ----- ----- ----- 0.304 ----- 0.087 RESID 11 (G): ----- ----- ----- 0.074 ----- -0.261 RESID 12 (T): ----- 0.073 ----- 0.964 1.030 0.274 RESID 13 (C): ----- -0.121 ----- -3.120 17.035 -0.173 RESID 14 (N): ----- 0.060 ----- -0.380 1.331 1.854 RESID 15 (T): ----- -0.281 ----- 0.189 -0.053 1.160 RESID 16 (P): ----- -0.177 ----- 0.050 0.016 ----- RESID 17 (G): ----- ----- ----- 0.353 ----- 0.691 RESID 18 (C): ----- -0.314 ----- -1.195 20.635 -0.123 RESID 19 (T): ----- -0.088 ----- -0.956 0.465 0.259 RESID 20 (C): ----- -0.280 ----- -1.693 14.086 -0.021 RESID 21 (S): ----- -0.061 ----- 1.317 -0.513 0.058 RESID 22 (W): ----- -0.495 ----- 1.412 0.275 0.325 RESID 23 (P): ----- -0.089 ----- 2.753 0.914 ----- RESID 24 (V): ----- -0.072 ----- 2.391 1.561 0.544 RESID 25 (C): ----- -0.388 ----- -2.163 18.121 -0.365 RESID 26 (T): ----- 0.104 ----- 0.435 -0.039 0.598 RESID 27 (R): ----- -0.279 ----- 1.554 -1.649 0.221 RESID 28 (N): ----- 0.011 ----- -0.253 0.695 -0.238 RESID 29 (G): ----- ----- ----- ----- ----- 0.158 RESID 30 (L): ----- 0.284 ----- -0.607 -0.078 0.225 RESID 31 (P): ----- 0.250 ----- -0.531 -0.002 ----- RESID 32 (V): ----- 0.035 ----- -0.152 0.822 -0.086 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: 38 Average Difference: -0.012 +/- 0.235 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: 1.377 ppm Count: 27 Average Difference: 0.083 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 9.229 ppm Count: 24 Average Difference: -4.828 +/- 8.035 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 28 Average Difference: -0.197 +/- 0.495 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.166 0.325 RESID 3 (G): H 8.350 8.350 8.352 -0.002 RESID 4 (C): HA 4.668 4.668 4.639 0.029 RESID 4 (C): CA 56.829 56.829 58.942 -2.113 RESID 4 (C): CB 45.748 45.748 30.618 15.130 RESID 4 (C): H 8.401 8.401 8.452 -0.051 RESID 5 (G): CA 46.417 46.417 44.636 1.780 RESID 5 (G): H 8.535 8.535 8.582 -0.047 RESID 6 (E): HA 4.641 4.641 4.458 0.183 RESID 6 (E): CB 32.152 32.152 30.813 1.339 RESID 6 (E): H 7.723 7.723 7.781 -0.058 RESID 7 (T): HA 4.541 4.541 4.857 -0.316 RESID 7 (T): CA 60.757 60.757 60.260 0.497 RESID 7 (T): CB 70.536 70.536 71.089 -0.553 RESID 7 (T): H 8.525 8.525 8.274 0.251 RESID 8 (C): HA 4.966 4.966 5.248 -0.282 RESID 8 (C): CA 54.658 54.658 57.283 -2.625 RESID 8 (C): CB 47.473 47.473 26.450 21.023 RESID 8 (C): H 8.250 8.250 8.849 -0.599 RESID 9 (V): HA 3.837 3.837 3.497 0.340 RESID 9 (V): CA 65.351 65.351 66.163 -0.812 RESID 9 (V): CB 31.941 31.941 31.146 0.795 RESID 9 (V): H 8.553 8.553 8.177 0.376 RESID 10 (G): CA 45.860 45.860 45.866 -0.006 RESID 10 (G): H 8.696 8.696 8.634 0.062 RESID 11 (G): CA 45.618 45.618 45.469 0.149 RESID 11 (G): H 8.251 8.251 8.445 -0.194 RESID 12 (T): HA 4.706 4.706 4.588 0.118 RESID 12 (T): CA 60.867 60.867 59.943 0.924 RESID 12 (T): CB 71.561 71.561 70.601 0.960 RESID 12 (T): H 7.837 7.837 7.504 0.333 RESID 13 (C): HA 4.699 4.699 4.795 -0.096 RESID 13 (C): CA 55.420 55.420 58.716 -3.296 RESID 13 (C): CB 45.082 45.082 28.423 16.659 RESID 13 (C): H 8.564 8.564 8.834 -0.270 RESID 14 (N): HA 4.689 4.689 4.840 -0.151 RESID 14 (N): CA 54.393 54.393 54.395 -0.002 RESID 14 (N): CB 40.080 40.080 39.142 0.938 RESID 14 (N): H 10.716 10.716 8.899 1.817 RESID 15 (T): HA 4.361 4.361 4.754 -0.393 RESID 15 (T): CA 61.905 61.905 60.004 1.901 RESID 15 (T): CB 69.574 69.574 69.608 -0.034 RESID 15 (T): H 9.263 9.263 7.714 1.549 RESID 16 (P): HA 4.279 4.279 4.546 -0.267 RESID 16 (P): CA 64.063 64.063 63.884 0.179 RESID 16 (P): CB 32.009 32.009 31.921 0.088 RESID 17 (G): CA 45.227 45.227 44.467 0.760 RESID 17 (G): H 8.740 8.740 8.369 0.371 RESID 18 (C): HA 5.245 5.245 5.386 -0.141 RESID 18 (C): CA 56.305 56.305 57.859 -1.554 RESID 18 (C): CB 47.976 47.976 28.207 19.769 RESID 18 (C): H 7.646 7.646 7.496 0.150 RESID 19 (T): HA 4.516 4.516 4.586 -0.070 RESID 19 (T): CA 60.497 60.497 60.872 -0.375 RESID 19 (T): CB 71.556 71.556 71.538 0.018 RESID 19 (T): H 9.367 9.367 7.840 1.527 RESID 20 (C): HA 4.545 4.545 4.915 -0.370 RESID 20 (C): CA 56.622 56.622 57.700 -1.078 RESID 20 (C): CB 40.448 40.448 27.139 13.309 RESID 20 (C): H 8.917 8.917 8.892 0.025 RESID 21 (S): HA 4.713 4.713 4.803 -0.090 RESID 21 (S): CA 56.649 56.649 57.130 -0.481 RESID 21 (S): CB 61.794 61.794 62.931 -1.137 RESID 21 (S): H 9.027 9.027 9.198 -0.171 RESID 22 (W): HA 4.084 4.084 4.481 -0.397 RESID 22 (W): CA 59.190 59.190 58.242 0.948 RESID 22 (W): CB 29.820 29.820 29.851 -0.031 RESID 22 (W): H 8.128 8.128 7.984 0.144 RESID 23 (P): HA 3.426 3.426 3.533 -0.107 RESID 23 (P): CA 64.961 64.961 62.244 2.717 RESID 23 (P): CB 31.840 31.840 31.023 0.817 RESID 24 (V): HA 4.326 4.326 4.344 -0.018 RESID 24 (V): CA 61.667 61.667 59.727 1.940 RESID 24 (V): CB 35.192 35.192 33.542 1.649 RESID 24 (V): H 8.327 8.327 7.555 0.772 RESID 25 (C): HA 5.066 5.066 5.529 -0.463 RESID 25 (C): CA 56.578 56.578 58.622 -2.044 RESID 25 (C): CB 44.927 44.927 27.839 17.088 RESID 25 (C): H 7.995 7.995 8.722 -0.727 RESID 26 (T): HA 4.892 4.892 4.824 0.068 RESID 26 (T): CA 60.154 60.154 60.365 -0.211 RESID 26 (T): CB 71.716 71.716 71.242 0.474 RESID 26 (T): H 9.587 9.587 9.170 0.417 RESID 27 (R): HA 4.660 4.660 5.043 -0.383 RESID 27 (R): CA 56.249 56.249 54.170 2.079 RESID 27 (R): CB 30.883 30.883 33.679 -2.796 RESID 27 (R): H 8.733 8.733 8.203 0.530 RESID 28 (N): HA 4.643 4.643 4.718 -0.075 RESID 28 (N): CA 53.073 53.073 52.183 0.890 RESID 28 (N): CB 38.786 38.786 36.282 2.504 RESID 28 (N): H 8.493 8.493 8.394 0.099 RESID 29 (G): H 8.302 8.302 8.132 0.170 RESID 30 (L): HA 4.640 4.640 4.416 0.224 RESID 30 (L): CA 53.338 53.338 53.024 0.314 RESID 30 (L): CB 41.738 41.738 42.072 -0.334 RESID 30 (L): H 7.828 7.828 7.929 -0.101 RESID 31 (P): HA 4.474 4.474 4.303 0.171 RESID 31 (P): CA 63.088 63.088 63.260 -0.172 RESID 31 (P): CB 32.146 32.146 31.959 0.187 RESID 32 (V): HA 4.166 4.166 3.906 0.260 RESID 32 (V): CA 62.342 62.342 63.536 -1.194 RESID 32 (V): CB 32.691 32.691 31.600 1.091 RESID 32 (V): H 8.330 8.330 8.245 0.085 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.002 RESID 4 (C): ----- 0.029 ----- -2.113 15.130 -0.051 RESID 5 (G): ----- ----- ----- 1.780 ----- -0.047 RESID 6 (E): ----- 0.183 ----- ----- 1.339 -0.058 RESID 7 (T): ----- -0.316 ----- 0.497 -0.553 0.251 RESID 8 (C): ----- -0.282 ----- -2.625 21.023 -0.599 RESID 9 (V): ----- 0.340 ----- -0.812 0.795 0.376 RESID 10 (G): ----- ----- ----- -0.006 ----- 0.062 RESID 11 (G): ----- ----- ----- 0.149 ----- -0.194 RESID 12 (T): ----- 0.118 ----- 0.924 0.960 0.333 RESID 13 (C): ----- -0.096 ----- -3.296 16.659 -0.270 RESID 14 (N): ----- -0.151 ----- -0.002 0.938 1.817 RESID 15 (T): ----- -0.393 ----- 1.901 -0.034 1.549 RESID 16 (P): ----- -0.267 ----- 0.179 0.088 ----- RESID 17 (G): ----- ----- ----- 0.760 ----- 0.371 RESID 18 (C): ----- -0.141 ----- -1.554 19.769 0.150 RESID 19 (T): ----- -0.070 ----- -0.375 0.018 1.527 RESID 20 (C): ----- -0.370 ----- -1.078 13.309 0.025 RESID 21 (S): ----- -0.090 ----- -0.481 -1.137 -0.171 RESID 22 (W): ----- -0.397 ----- 0.948 -0.031 0.144 RESID 23 (P): ----- -0.107 ----- 2.717 0.817 ----- RESID 24 (V): ----- -0.018 ----- 1.940 1.649 0.772 RESID 25 (C): ----- -0.463 ----- -2.044 17.088 -0.727 RESID 26 (T): ----- 0.068 ----- -0.211 0.474 0.417 RESID 27 (R): ----- -0.383 ----- 2.079 -2.796 0.530 RESID 28 (N): ----- -0.075 ----- 0.890 2.504 0.099 RESID 29 (G): ----- ----- ----- ----- ----- 0.170 RESID 30 (L): ----- 0.224 ----- 0.314 -0.334 -0.101 RESID 31 (P): ----- 0.171 ----- -0.172 0.187 ----- RESID 32 (V): ----- 0.260 ----- -1.194 1.091 0.085 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 38 Average Difference: 0.024 +/- 0.256 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: 1.469 ppm Count: 27 Average Difference: 0.033 +/- 1.497 ppm DATA CS_STAT_INFO CB RMS: 8.740 ppm Count: 24 Average Difference: -4.540 +/- 7.629 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 28 Average Difference: -0.242 +/- 0.582 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.605 -0.114 RESID 3 (G): H 8.350 8.350 7.831 0.519 RESID 4 (C): HA 4.668 4.668 4.740 -0.072 RESID 4 (C): CA 56.829 56.829 58.982 -2.153 RESID 4 (C): CB 45.748 45.748 29.757 15.991 RESID 4 (C): H 8.401 8.401 8.571 -0.170 RESID 5 (G): CA 46.417 46.417 45.018 1.399 RESID 5 (G): H 8.535 8.535 8.819 -0.284 RESID 6 (E): HA 4.641 4.641 4.361 0.280 RESID 6 (E): CB 32.152 32.152 30.135 2.017 RESID 6 (E): H 7.723 7.723 7.941 -0.218 RESID 7 (T): HA 4.541 4.541 4.577 -0.036 RESID 7 (T): CA 60.757 60.757 60.454 0.303 RESID 7 (T): CB 70.536 70.536 71.099 -0.563 RESID 7 (T): H 8.525 8.525 8.303 0.222 RESID 8 (C): HA 4.966 4.966 5.333 -0.367 RESID 8 (C): CA 54.658 54.658 57.132 -2.474 RESID 8 (C): CB 47.473 47.473 26.795 20.678 RESID 8 (C): H 8.250 8.250 8.661 -0.411 RESID 9 (V): HA 3.837 3.837 3.696 0.141 RESID 9 (V): CA 65.351 65.351 66.029 -0.678 RESID 9 (V): CB 31.941 31.941 31.513 0.428 RESID 9 (V): H 8.553 8.553 8.294 0.259 RESID 10 (G): CA 45.860 45.860 44.695 1.165 RESID 10 (G): H 8.696 8.696 8.471 0.225 RESID 11 (G): CA 45.618 45.618 45.306 0.312 RESID 11 (G): H 8.251 8.251 8.180 0.071 RESID 12 (T): HA 4.706 4.706 4.504 0.202 RESID 12 (T): CA 60.867 60.867 60.486 0.381 RESID 12 (T): CB 71.561 71.561 71.305 0.256 RESID 12 (T): H 7.837 7.837 7.406 0.431 RESID 13 (C): HA 4.699 4.699 4.894 -0.195 RESID 13 (C): CA 55.420 55.420 57.531 -2.111 RESID 13 (C): CB 45.082 45.082 31.141 13.941 RESID 13 (C): H 8.564 8.564 8.470 0.094 RESID 14 (N): HA 4.689 4.689 4.749 -0.060 RESID 14 (N): CA 54.393 54.393 54.783 -0.390 RESID 14 (N): CB 40.080 40.080 39.714 0.367 RESID 14 (N): H 10.716 10.716 9.880 0.836 RESID 15 (T): HA 4.361 4.361 4.758 -0.397 RESID 15 (T): CA 61.905 61.905 60.700 1.205 RESID 15 (T): CB 69.574 69.574 69.207 0.367 RESID 15 (T): H 9.263 9.263 8.166 1.097 RESID 16 (P): HA 4.279 4.279 4.461 -0.182 RESID 16 (P): CA 64.063 64.063 63.657 0.406 RESID 16 (P): CB 32.009 32.009 32.062 -0.053 RESID 17 (G): CA 45.227 45.227 44.702 0.525 RESID 17 (G): H 8.740 8.740 8.383 0.357 RESID 18 (C): HA 5.245 5.245 5.426 -0.181 RESID 18 (C): CA 56.305 56.305 57.896 -1.591 RESID 18 (C): CB 47.976 47.976 27.064 20.912 RESID 18 (C): H 7.646 7.646 7.536 0.110 RESID 19 (T): HA 4.516 4.516 4.506 0.010 RESID 19 (T): CA 60.497 60.497 61.777 -1.280 RESID 19 (T): CB 71.556 71.556 70.203 1.353 RESID 19 (T): H 9.367 9.367 9.205 0.162 RESID 20 (C): HA 4.545 4.545 4.698 -0.153 RESID 20 (C): CA 56.622 56.622 58.458 -1.836 RESID 20 (C): CB 40.448 40.448 26.495 13.953 RESID 20 (C): H 8.917 8.917 8.596 0.321 RESID 21 (S): HA 4.713 4.713 4.746 -0.033 RESID 21 (S): CA 56.649 56.649 56.494 0.155 RESID 21 (S): CB 61.794 61.794 62.246 -0.452 RESID 21 (S): H 9.027 9.027 8.998 0.029 RESID 22 (W): HA 4.084 4.084 4.582 -0.498 RESID 22 (W): CA 59.190 59.190 57.637 1.553 RESID 22 (W): CB 29.820 29.820 29.847 -0.027 RESID 22 (W): H 8.128 8.128 8.281 -0.153 RESID 23 (P): HA 3.426 3.426 3.555 -0.129 RESID 23 (P): CA 64.961 64.961 62.071 2.890 RESID 23 (P): CB 31.840 31.840 30.734 1.106 RESID 24 (V): HA 4.326 4.326 4.455 -0.129 RESID 24 (V): CA 61.667 61.667 59.418 2.249 RESID 24 (V): CB 35.192 35.192 34.805 0.387 RESID 24 (V): H 8.327 8.327 7.858 0.469 RESID 25 (C): HA 5.066 5.066 5.540 -0.474 RESID 25 (C): CA 56.578 56.578 58.192 -1.614 RESID 25 (C): CB 44.927 44.927 25.743 19.184 RESID 25 (C): H 7.995 7.995 8.357 -0.362 RESID 26 (T): HA 4.892 4.892 4.727 0.165 RESID 26 (T): CA 60.154 60.154 60.318 -0.164 RESID 26 (T): CB 71.716 71.716 71.033 0.683 RESID 26 (T): H 9.587 9.587 9.069 0.518 RESID 27 (R): HA 4.660 4.660 4.728 -0.068 RESID 27 (R): CA 56.249 56.249 55.168 1.081 RESID 27 (R): CB 30.883 30.883 32.185 -1.302 RESID 27 (R): H 8.733 8.733 8.442 0.291 RESID 28 (N): HA 4.643 4.643 4.707 -0.064 RESID 28 (N): CA 53.073 53.073 53.418 -0.345 RESID 28 (N): CB 38.786 38.786 38.298 0.487 RESID 28 (N): H 8.493 8.493 8.656 -0.163 RESID 29 (G): H 8.302 8.302 8.289 0.013 RESID 30 (L): HA 4.640 4.640 4.909 -0.269 RESID 30 (L): CA 53.338 53.338 52.062 1.276 RESID 30 (L): CB 41.738 41.738 41.344 0.393 RESID 30 (L): H 7.828 7.828 7.714 0.114 RESID 31 (P): HA 4.474 4.474 4.389 0.085 RESID 31 (P): CA 63.088 63.088 63.406 -0.318 RESID 31 (P): CB 32.146 32.146 32.076 0.070 RESID 32 (V): HA 4.166 4.166 3.878 0.288 RESID 32 (V): CA 62.342 62.342 63.259 -0.917 RESID 32 (V): CB 32.691 32.691 31.185 1.506 RESID 32 (V): H 8.330 8.330 8.436 -0.106 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.519 RESID 4 (C): ----- -0.072 ----- -2.153 15.991 -0.170 RESID 5 (G): ----- ----- ----- 1.399 ----- -0.284 RESID 6 (E): ----- 0.280 ----- ----- 2.017 -0.218 RESID 7 (T): ----- -0.036 ----- 0.303 -0.563 0.222 RESID 8 (C): ----- -0.367 ----- -2.474 20.678 -0.411 RESID 9 (V): ----- 0.141 ----- -0.678 0.428 0.259 RESID 10 (G): ----- ----- ----- 1.165 ----- 0.225 RESID 11 (G): ----- ----- ----- 0.312 ----- 0.071 RESID 12 (T): ----- 0.202 ----- 0.381 0.256 0.431 RESID 13 (C): ----- -0.195 ----- -2.111 13.941 0.094 RESID 14 (N): ----- -0.060 ----- -0.390 0.367 0.836 RESID 15 (T): ----- -0.397 ----- 1.205 0.367 1.097 RESID 16 (P): ----- -0.182 ----- 0.406 -0.053 ----- RESID 17 (G): ----- ----- ----- 0.525 ----- 0.357 RESID 18 (C): ----- -0.181 ----- -1.591 20.912 0.110 RESID 19 (T): ----- 0.010 ----- -1.280 1.353 0.162 RESID 20 (C): ----- -0.153 ----- -1.836 13.953 0.321 RESID 21 (S): ----- -0.033 ----- 0.155 -0.452 0.029 RESID 22 (W): ----- -0.498 ----- 1.553 -0.027 -0.153 RESID 23 (P): ----- -0.129 ----- 2.890 1.106 ----- RESID 24 (V): ----- -0.129 ----- 2.249 0.387 0.469 RESID 25 (C): ----- -0.474 ----- -1.614 19.184 -0.362 RESID 26 (T): ----- 0.165 ----- -0.164 0.683 0.518 RESID 27 (R): ----- -0.068 ----- 1.081 -1.302 0.291 RESID 28 (N): ----- -0.064 ----- -0.345 0.487 -0.163 RESID 29 (G): ----- ----- ----- ----- ----- 0.013 RESID 30 (L): ----- -0.269 ----- 1.276 0.393 0.114 RESID 31 (P): ----- 0.085 ----- -0.318 0.070 ----- RESID 32 (V): ----- 0.288 ----- -0.917 1.506 -0.106 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 38 Average Difference: 0.026 +/- 0.248 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: 1.378 ppm Count: 27 Average Difference: 0.036 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 8.876 ppm Count: 24 Average Difference: -4.653 +/- 7.721 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 28 Average Difference: -0.148 +/- 0.350 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.487 0.004 RESID 3 (G): H 8.350 8.350 7.469 0.881 RESID 4 (C): HA 4.668 4.668 4.746 -0.078 RESID 4 (C): CA 56.829 56.829 58.909 -2.080 RESID 4 (C): CB 45.748 45.748 30.018 15.730 RESID 4 (C): H 8.401 8.401 8.416 -0.015 RESID 5 (G): CA 46.417 46.417 45.186 1.231 RESID 5 (G): H 8.535 8.535 8.578 -0.043 RESID 6 (E): HA 4.641 4.641 4.528 0.113 RESID 6 (E): CB 32.152 32.152 31.110 1.042 RESID 6 (E): H 7.723 7.723 7.956 -0.233 RESID 7 (T): HA 4.541 4.541 4.705 -0.164 RESID 7 (T): CA 60.757 60.757 60.544 0.213 RESID 7 (T): CB 70.536 70.536 71.058 -0.522 RESID 7 (T): H 8.525 8.525 8.369 0.156 RESID 8 (C): HA 4.966 4.966 5.358 -0.392 RESID 8 (C): CA 54.658 54.658 56.535 -1.877 RESID 8 (C): CB 47.473 47.473 26.950 20.523 RESID 8 (C): H 8.250 8.250 8.661 -0.411 RESID 9 (V): HA 3.837 3.837 3.536 0.301 RESID 9 (V): CA 65.351 65.351 66.104 -0.753 RESID 9 (V): CB 31.941 31.941 31.333 0.608 RESID 9 (V): H 8.553 8.553 7.761 0.792 RESID 10 (G): CA 45.860 45.860 45.970 -0.110 RESID 10 (G): H 8.696 8.696 8.564 0.132 RESID 11 (G): CA 45.618 45.618 45.024 0.594 RESID 11 (G): H 8.251 8.251 8.433 -0.182 RESID 12 (T): HA 4.706 4.706 4.701 0.005 RESID 12 (T): CA 60.867 60.867 61.029 -0.162 RESID 12 (T): CB 71.561 71.561 72.186 -0.625 RESID 12 (T): H 7.837 7.837 7.637 0.200 RESID 13 (C): HA 4.699 4.699 4.789 -0.090 RESID 13 (C): CA 55.420 55.420 57.721 -2.301 RESID 13 (C): CB 45.082 45.082 29.931 15.151 RESID 13 (C): H 8.564 8.564 8.732 -0.168 RESID 14 (N): HA 4.689 4.689 4.651 0.038 RESID 14 (N): CA 54.393 54.393 55.473 -1.080 RESID 14 (N): CB 40.080 40.080 38.814 1.266 RESID 14 (N): H 10.716 10.716 9.352 1.364 RESID 15 (T): HA 4.361 4.361 4.595 -0.234 RESID 15 (T): CA 61.905 61.905 59.908 1.997 RESID 15 (T): CB 69.574 69.574 69.357 0.217 RESID 15 (T): H 9.263 9.263 7.865 1.398 RESID 16 (P): HA 4.279 4.279 4.583 -0.304 RESID 16 (P): CA 64.063 64.063 63.534 0.529 RESID 16 (P): CB 32.009 32.009 32.281 -0.272 RESID 17 (G): CA 45.227 45.227 44.910 0.317 RESID 17 (G): H 8.740 8.740 8.072 0.668 RESID 18 (C): HA 5.245 5.245 5.518 -0.273 RESID 18 (C): CA 56.305 56.305 57.652 -1.347 RESID 18 (C): CB 47.976 47.976 27.110 20.866 RESID 18 (C): H 7.646 7.646 7.491 0.155 RESID 19 (T): HA 4.516 4.516 4.510 0.006 RESID 19 (T): CA 60.497 60.497 62.098 -1.601 RESID 19 (T): CB 71.556 71.556 70.533 1.023 RESID 19 (T): H 9.367 9.367 8.881 0.486 RESID 20 (C): HA 4.545 4.545 4.554 -0.009 RESID 20 (C): CA 56.622 56.622 58.503 -1.881 RESID 20 (C): CB 40.448 40.448 26.381 14.066 RESID 20 (C): H 8.917 8.917 8.864 0.053 RESID 21 (S): HA 4.713 4.713 4.773 -0.060 RESID 21 (S): CA 56.649 56.649 57.028 -0.379 RESID 21 (S): CB 61.794 61.794 63.507 -1.713 RESID 21 (S): H 9.027 9.027 9.065 -0.038 RESID 22 (W): HA 4.084 4.084 4.569 -0.485 RESID 22 (W): CA 59.190 59.190 57.988 1.202 RESID 22 (W): CB 29.820 29.820 29.704 0.116 RESID 22 (W): H 8.128 8.128 8.352 -0.224 RESID 23 (P): HA 3.426 3.426 3.515 -0.089 RESID 23 (P): CA 64.961 64.961 62.126 2.835 RESID 23 (P): CB 31.840 31.840 30.868 0.972 RESID 24 (V): HA 4.326 4.326 4.428 -0.102 RESID 24 (V): CA 61.667 61.667 59.399 2.268 RESID 24 (V): CB 35.192 35.192 34.650 0.542 RESID 24 (V): H 8.327 8.327 7.638 0.689 RESID 25 (C): HA 5.066 5.066 5.616 -0.550 RESID 25 (C): CA 56.578 56.578 58.085 -1.507 RESID 25 (C): CB 44.927 44.927 27.474 17.453 RESID 25 (C): H 7.995 7.995 8.518 -0.523 RESID 26 (T): HA 4.892 4.892 4.714 0.178 RESID 26 (T): CA 60.154 60.154 59.966 0.188 RESID 26 (T): CB 71.716 71.716 71.418 0.298 RESID 26 (T): H 9.587 9.587 9.203 0.384 RESID 27 (R): HA 4.660 4.660 4.675 -0.015 RESID 27 (R): CA 56.249 56.249 54.966 1.283 RESID 27 (R): CB 30.883 30.883 32.006 -1.123 RESID 27 (R): H 8.733 8.733 8.518 0.215 RESID 28 (N): HA 4.643 4.643 4.741 -0.098 RESID 28 (N): CA 53.073 53.073 53.030 0.043 RESID 28 (N): CB 38.786 38.786 38.324 0.462 RESID 28 (N): H 8.493 8.493 9.141 -0.648 RESID 29 (G): H 8.302 8.302 8.060 0.242 RESID 30 (L): HA 4.640 4.640 4.472 0.168 RESID 30 (L): CA 53.338 53.338 53.441 -0.103 RESID 30 (L): CB 41.738 41.738 41.467 0.271 RESID 30 (L): H 7.828 7.828 7.909 -0.081 RESID 31 (P): HA 4.474 4.474 4.313 0.161 RESID 31 (P): CA 63.088 63.088 63.299 -0.211 RESID 31 (P): CB 32.146 32.146 31.958 0.188 RESID 32 (V): HA 4.166 4.166 3.981 0.185 RESID 32 (V): CA 62.342 62.342 63.694 -1.353 RESID 32 (V): CB 32.691 32.691 31.553 1.138 RESID 32 (V): H 8.330 8.330 8.321 0.009 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.881 RESID 4 (C): ----- -0.078 ----- -2.080 15.730 -0.015 RESID 5 (G): ----- ----- ----- 1.231 ----- -0.043 RESID 6 (E): ----- 0.113 ----- ----- 1.042 -0.233 RESID 7 (T): ----- -0.164 ----- 0.213 -0.522 0.156 RESID 8 (C): ----- -0.392 ----- -1.877 20.523 -0.411 RESID 9 (V): ----- 0.301 ----- -0.753 0.608 0.792 RESID 10 (G): ----- ----- ----- -0.110 ----- 0.132 RESID 11 (G): ----- ----- ----- 0.594 ----- -0.182 RESID 12 (T): ----- 0.005 ----- -0.162 -0.625 0.200 RESID 13 (C): ----- -0.090 ----- -2.301 15.151 -0.168 RESID 14 (N): ----- 0.038 ----- -1.080 1.266 1.364 RESID 15 (T): ----- -0.234 ----- 1.997 0.217 1.398 RESID 16 (P): ----- -0.304 ----- 0.529 -0.272 ----- RESID 17 (G): ----- ----- ----- 0.317 ----- 0.668 RESID 18 (C): ----- -0.273 ----- -1.347 20.866 0.155 RESID 19 (T): ----- 0.006 ----- -1.601 1.023 0.486 RESID 20 (C): ----- -0.009 ----- -1.881 14.066 0.053 RESID 21 (S): ----- -0.060 ----- -0.379 -1.713 -0.038 RESID 22 (W): ----- -0.485 ----- 1.202 0.116 -0.224 RESID 23 (P): ----- -0.089 ----- 2.835 0.972 ----- RESID 24 (V): ----- -0.102 ----- 2.268 0.542 0.689 RESID 25 (C): ----- -0.550 ----- -1.507 17.453 -0.523 RESID 26 (T): ----- 0.178 ----- 0.188 0.298 0.384 RESID 27 (R): ----- -0.015 ----- 1.283 -1.123 0.215 RESID 28 (N): ----- -0.098 ----- 0.043 0.462 -0.648 RESID 29 (G): ----- ----- ----- ----- ----- 0.242 RESID 30 (L): ----- 0.168 ----- -0.103 0.271 -0.081 RESID 31 (P): ----- 0.161 ----- -0.211 0.188 ----- RESID 32 (V): ----- 0.185 ----- -1.353 1.138 0.009 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 38 Average Difference: 0.013 +/- 0.247 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: 1.357 ppm Count: 27 Average Difference: 0.150 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 8.775 ppm Count: 24 Average Difference: -4.487 +/- 7.704 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 28 Average Difference: -0.188 +/- 0.501 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.559 -0.068 RESID 3 (G): H 8.350 8.350 8.175 0.175 RESID 4 (C): HA 4.668 4.668 4.701 -0.033 RESID 4 (C): CA 56.829 56.829 59.153 -2.324 RESID 4 (C): CB 45.748 45.748 30.497 15.251 RESID 4 (C): H 8.401 8.401 8.153 0.248 RESID 5 (G): CA 46.417 46.417 45.073 1.344 RESID 5 (G): H 8.535 8.535 8.821 -0.286 RESID 6 (E): HA 4.641 4.641 4.563 0.078 RESID 6 (E): CB 32.152 32.152 30.452 1.700 RESID 6 (E): H 7.723 7.723 7.888 -0.165 RESID 7 (T): HA 4.541 4.541 4.650 -0.109 RESID 7 (T): CA 60.757 60.757 60.338 0.419 RESID 7 (T): CB 70.536 70.536 71.521 -0.985 RESID 7 (T): H 8.525 8.525 8.359 0.166 RESID 8 (C): HA 4.966 4.966 5.379 -0.413 RESID 8 (C): CA 54.658 54.658 57.519 -2.861 RESID 8 (C): CB 47.473 47.473 27.369 20.104 RESID 8 (C): H 8.250 8.250 8.683 -0.433 RESID 9 (V): HA 3.837 3.837 3.508 0.329 RESID 9 (V): CA 65.351 65.351 66.108 -0.757 RESID 9 (V): CB 31.941 31.941 31.314 0.627 RESID 9 (V): H 8.553 8.553 8.045 0.508 RESID 10 (G): CA 45.860 45.860 45.696 0.165 RESID 10 (G): H 8.696 8.696 8.713 -0.017 RESID 11 (G): CA 45.618 45.618 45.345 0.273 RESID 11 (G): H 8.251 8.251 8.328 -0.077 RESID 12 (T): HA 4.706 4.706 4.627 0.079 RESID 12 (T): CA 60.867 60.867 60.916 -0.049 RESID 12 (T): CB 71.561 71.561 70.566 0.995 RESID 12 (T): H 7.837 7.837 7.595 0.242 RESID 13 (C): HA 4.699 4.699 4.916 -0.217 RESID 13 (C): CA 55.420 55.420 57.422 -2.002 RESID 13 (C): CB 45.082 45.082 30.801 14.281 RESID 13 (C): H 8.564 8.564 8.839 -0.275 RESID 14 (N): HA 4.689 4.689 4.844 -0.155 RESID 14 (N): CA 54.393 54.393 54.240 0.153 RESID 14 (N): CB 40.080 40.080 39.446 0.634 RESID 14 (N): H 10.716 10.716 9.681 1.035 RESID 15 (T): HA 4.361 4.361 4.753 -0.392 RESID 15 (T): CA 61.905 61.905 61.068 0.837 RESID 15 (T): CB 69.574 69.574 69.129 0.445 RESID 15 (T): H 9.263 9.263 8.525 0.738 RESID 16 (P): HA 4.279 4.279 4.489 -0.209 RESID 16 (P): CA 64.063 64.063 63.566 0.497 RESID 16 (P): CB 32.009 32.009 32.134 -0.125 RESID 17 (G): CA 45.227 45.227 44.840 0.387 RESID 17 (G): H 8.740 8.740 7.990 0.750 RESID 18 (C): HA 5.245 5.245 5.615 -0.370 RESID 18 (C): CA 56.305 56.305 57.722 -1.417 RESID 18 (C): CB 47.976 47.976 27.262 20.714 RESID 18 (C): H 7.646 7.646 7.786 -0.140 RESID 19 (T): HA 4.516 4.516 4.650 -0.134 RESID 19 (T): CA 60.497 60.497 61.312 -0.815 RESID 19 (T): CB 71.556 71.556 72.151 -0.595 RESID 19 (T): H 9.367 9.367 8.612 0.755 RESID 20 (C): HA 4.545 4.545 4.641 -0.096 RESID 20 (C): CA 56.622 56.622 58.734 -2.112 RESID 20 (C): CB 40.448 40.448 26.665 13.783 RESID 20 (C): H 8.917 8.917 8.927 -0.010 RESID 21 (S): HA 4.713 4.713 4.770 -0.057 RESID 21 (S): CA 56.649 56.649 57.124 -0.475 RESID 21 (S): CB 61.794 61.794 63.097 -1.303 RESID 21 (S): H 9.027 9.027 8.984 0.043 RESID 22 (W): HA 4.084 4.084 4.496 -0.412 RESID 22 (W): CA 59.190 59.190 58.120 1.070 RESID 22 (W): CB 29.820 29.820 29.905 -0.085 RESID 22 (W): H 8.128 8.128 8.138 -0.010 RESID 23 (P): HA 3.426 3.426 3.515 -0.089 RESID 23 (P): CA 64.961 64.961 62.227 2.735 RESID 23 (P): CB 31.840 31.840 30.865 0.975 RESID 24 (V): HA 4.326 4.326 4.399 -0.073 RESID 24 (V): CA 61.667 61.667 59.065 2.602 RESID 24 (V): CB 35.192 35.192 33.692 1.500 RESID 24 (V): H 8.327 8.327 7.549 0.778 RESID 25 (C): HA 5.066 5.066 5.260 -0.194 RESID 25 (C): CA 56.578 56.578 58.764 -2.186 RESID 25 (C): CB 44.927 44.927 28.005 16.922 RESID 25 (C): H 7.995 7.995 8.780 -0.785 RESID 26 (T): HA 4.892 4.892 4.633 0.259 RESID 26 (T): CA 60.154 60.154 60.257 -0.103 RESID 26 (T): CB 71.716 71.716 71.188 0.528 RESID 26 (T): H 9.587 9.587 9.262 0.325 RESID 27 (R): HA 4.660 4.660 5.024 -0.364 RESID 27 (R): CA 56.249 56.249 54.974 1.275 RESID 27 (R): CB 30.883 30.883 33.013 -2.130 RESID 27 (R): H 8.733 8.733 8.291 0.442 RESID 28 (N): HA 4.643 4.643 4.861 -0.218 RESID 28 (N): CA 53.073 53.073 53.205 -0.132 RESID 28 (N): CB 38.786 38.786 40.818 -2.031 RESID 28 (N): H 8.493 8.493 8.255 0.238 RESID 29 (G): H 8.302 8.302 8.697 -0.395 RESID 30 (L): HA 4.640 4.640 4.681 -0.041 RESID 30 (L): CA 53.338 53.338 51.455 1.883 RESID 30 (L): CB 41.738 41.738 43.787 -2.049 RESID 30 (L): H 7.828 7.828 7.779 0.049 RESID 31 (P): HA 4.474 4.474 4.428 0.046 RESID 31 (P): CA 63.088 63.088 62.852 0.236 RESID 31 (P): CB 32.146 32.146 31.847 0.299 RESID 32 (V): HA 4.166 4.166 4.077 0.089 RESID 32 (V): CA 62.342 62.342 63.231 -0.889 RESID 32 (V): CB 32.691 32.691 31.227 1.464 RESID 32 (V): H 8.330 8.330 8.528 -0.198 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.175 RESID 4 (C): ----- -0.033 ----- -2.324 15.251 0.248 RESID 5 (G): ----- ----- ----- 1.344 ----- -0.286 RESID 6 (E): ----- 0.078 ----- ----- 1.700 -0.165 RESID 7 (T): ----- -0.109 ----- 0.419 -0.985 0.166 RESID 8 (C): ----- -0.413 ----- -2.861 20.104 -0.433 RESID 9 (V): ----- 0.329 ----- -0.757 0.627 0.508 RESID 10 (G): ----- ----- ----- 0.165 ----- -0.017 RESID 11 (G): ----- ----- ----- 0.273 ----- -0.077 RESID 12 (T): ----- 0.079 ----- -0.049 0.995 0.242 RESID 13 (C): ----- -0.217 ----- -2.002 14.281 -0.275 RESID 14 (N): ----- -0.155 ----- 0.153 0.634 1.035 RESID 15 (T): ----- -0.392 ----- 0.837 0.445 0.738 RESID 16 (P): ----- -0.209 ----- 0.497 -0.125 ----- RESID 17 (G): ----- ----- ----- 0.387 ----- 0.750 RESID 18 (C): ----- -0.370 ----- -1.417 20.714 -0.140 RESID 19 (T): ----- -0.134 ----- -0.815 -0.595 0.755 RESID 20 (C): ----- -0.096 ----- -2.112 13.783 -0.010 RESID 21 (S): ----- -0.057 ----- -0.475 -1.303 0.043 RESID 22 (W): ----- -0.412 ----- 1.070 -0.085 -0.010 RESID 23 (P): ----- -0.089 ----- 2.735 0.975 ----- RESID 24 (V): ----- -0.073 ----- 2.602 1.500 0.778 RESID 25 (C): ----- -0.194 ----- -2.186 16.922 -0.785 RESID 26 (T): ----- 0.259 ----- -0.103 0.528 0.325 RESID 27 (R): ----- -0.364 ----- 1.275 -2.130 0.442 RESID 28 (N): ----- -0.218 ----- -0.132 -2.031 0.238 RESID 29 (G): ----- ----- ----- ----- ----- -0.395 RESID 30 (L): ----- -0.041 ----- 1.883 -2.049 0.049 RESID 31 (P): ----- 0.046 ----- 0.236 0.299 ----- RESID 32 (V): ----- 0.089 ----- -0.889 1.464 -0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 38 Average Difference: 0.014 +/- 0.252 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: 1.427 ppm Count: 27 Average Difference: 0.083 +/- 1.451 ppm DATA CS_STAT_INFO CB RMS: 8.594 ppm Count: 24 Average Difference: -4.205 +/- 7.656 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 28 Average Difference: -0.130 +/- 0.426 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.281 0.210 RESID 3 (G): H 8.350 8.350 7.830 0.520 RESID 4 (C): HA 4.668 4.668 4.649 0.019 RESID 4 (C): CA 56.829 56.829 59.120 -2.291 RESID 4 (C): CB 45.748 45.748 26.658 19.090 RESID 4 (C): H 8.401 8.401 8.612 -0.211 RESID 5 (G): CA 46.417 46.417 45.206 1.211 RESID 5 (G): H 8.535 8.535 8.715 -0.180 RESID 6 (E): HA 4.641 4.641 4.561 0.080 RESID 6 (E): CB 32.152 32.152 30.856 1.296 RESID 6 (E): H 7.723 7.723 7.618 0.105 RESID 7 (T): HA 4.541 4.541 4.673 -0.132 RESID 7 (T): CA 60.757 60.757 60.253 0.504 RESID 7 (T): CB 70.536 70.536 71.323 -0.786 RESID 7 (T): H 8.525 8.525 8.336 0.189 RESID 8 (C): HA 4.966 4.966 5.245 -0.279 RESID 8 (C): CA 54.658 54.658 57.648 -2.990 RESID 8 (C): CB 47.473 47.473 26.450 21.023 RESID 8 (C): H 8.250 8.250 8.787 -0.537 RESID 9 (V): HA 3.837 3.837 3.553 0.284 RESID 9 (V): CA 65.351 65.351 66.023 -0.672 RESID 9 (V): CB 31.941 31.941 31.339 0.602 RESID 9 (V): H 8.553 8.553 8.264 0.289 RESID 10 (G): CA 45.860 45.860 45.449 0.411 RESID 10 (G): H 8.696 8.696 8.605 0.091 RESID 11 (G): CA 45.618 45.618 45.500 0.118 RESID 11 (G): H 8.251 8.251 8.471 -0.220 RESID 12 (T): HA 4.706 4.706 4.607 0.099 RESID 12 (T): CA 60.867 60.867 60.726 0.141 RESID 12 (T): CB 71.561 71.561 70.865 0.696 RESID 12 (T): H 7.837 7.837 7.507 0.330 RESID 13 (C): HA 4.699 4.699 4.771 -0.072 RESID 13 (C): CA 55.420 55.420 57.753 -2.333 RESID 13 (C): CB 45.082 45.082 29.357 15.725 RESID 13 (C): H 8.564 8.564 8.817 -0.253 RESID 14 (N): HA 4.689 4.689 4.850 -0.161 RESID 14 (N): CA 54.393 54.393 54.598 -0.205 RESID 14 (N): CB 40.080 40.080 40.188 -0.108 RESID 14 (N): H 10.716 10.716 9.330 1.386 RESID 15 (T): HA 4.361 4.361 4.700 -0.339 RESID 15 (T): CA 61.905 61.905 60.482 1.423 RESID 15 (T): CB 69.574 69.574 69.335 0.239 RESID 15 (T): H 9.263 9.263 8.155 1.108 RESID 16 (P): HA 4.279 4.279 4.457 -0.178 RESID 16 (P): CA 64.063 64.063 63.713 0.350 RESID 16 (P): CB 32.009 32.009 31.895 0.114 RESID 17 (G): CA 45.227 45.227 44.641 0.587 RESID 17 (G): H 8.740 8.740 7.858 0.882 RESID 18 (C): HA 5.245 5.245 5.438 -0.193 RESID 18 (C): CA 56.305 56.305 57.670 -1.365 RESID 18 (C): CB 47.976 47.976 27.326 20.650 RESID 18 (C): H 7.646 7.646 7.666 -0.020 RESID 19 (T): HA 4.516 4.516 4.470 0.046 RESID 19 (T): CA 60.497 60.497 61.907 -1.410 RESID 19 (T): CB 71.556 71.556 70.682 0.874 RESID 19 (T): H 9.367 9.367 8.434 0.933 RESID 20 (C): HA 4.545 4.545 4.718 -0.173 RESID 20 (C): CA 56.622 56.622 58.154 -1.532 RESID 20 (C): CB 40.448 40.448 27.191 13.257 RESID 20 (C): H 8.917 8.917 8.850 0.067 RESID 21 (S): HA 4.713 4.713 4.819 -0.106 RESID 21 (S): CA 56.649 56.649 56.570 0.079 RESID 21 (S): CB 61.794 61.794 63.758 -1.964 RESID 21 (S): H 9.027 9.027 8.984 0.043 RESID 22 (W): HA 4.084 4.084 4.520 -0.436 RESID 22 (W): CA 59.190 59.190 57.938 1.252 RESID 22 (W): CB 29.820 29.820 29.788 0.032 RESID 22 (W): H 8.128 8.128 8.009 0.119 RESID 23 (P): HA 3.426 3.426 3.559 -0.133 RESID 23 (P): CA 64.961 64.961 62.185 2.776 RESID 23 (P): CB 31.840 31.840 30.951 0.889 RESID 24 (V): HA 4.326 4.326 4.380 -0.054 RESID 24 (V): CA 61.667 61.667 59.180 2.487 RESID 24 (V): CB 35.192 35.192 33.639 1.553 RESID 24 (V): H 8.327 8.327 7.489 0.838 RESID 25 (C): HA 5.066 5.066 5.529 -0.463 RESID 25 (C): CA 56.578 56.578 58.167 -1.589 RESID 25 (C): CB 44.927 44.927 28.988 15.939 RESID 25 (C): H 7.995 7.995 8.679 -0.684 RESID 26 (T): HA 4.892 4.892 4.765 0.127 RESID 26 (T): CA 60.154 60.154 60.034 0.120 RESID 26 (T): CB 71.716 71.716 71.621 0.095 RESID 26 (T): H 9.587 9.587 9.170 0.417 RESID 27 (R): HA 4.660 4.660 5.012 -0.352 RESID 27 (R): CA 56.249 56.249 54.788 1.461 RESID 27 (R): CB 30.883 30.883 33.174 -2.291 RESID 27 (R): H 8.733 8.733 8.272 0.461 RESID 28 (N): HA 4.643 4.643 4.886 -0.243 RESID 28 (N): CA 53.073 53.073 52.670 0.403 RESID 28 (N): CB 38.786 38.786 39.014 -0.228 RESID 28 (N): H 8.493 8.493 8.915 -0.422 RESID 29 (G): H 8.302 8.302 8.694 -0.392 RESID 30 (L): HA 4.640 4.640 4.649 -0.009 RESID 30 (L): CA 53.338 53.338 51.287 2.051 RESID 30 (L): CB 41.738 41.738 43.329 -1.591 RESID 30 (L): H 7.828 7.828 7.728 0.100 RESID 31 (P): HA 4.474 4.474 4.463 0.011 RESID 31 (P): CA 63.088 63.088 62.592 0.496 RESID 31 (P): CB 32.146 32.146 31.905 0.240 RESID 32 (V): HA 4.166 4.166 3.957 0.209 RESID 32 (V): CA 62.342 62.342 63.310 -0.968 RESID 32 (V): CB 32.691 32.691 30.580 2.111 RESID 32 (V): H 8.330 8.330 8.500 -0.170 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.520 RESID 4 (C): ----- 0.019 ----- -2.291 19.090 -0.211 RESID 5 (G): ----- ----- ----- 1.211 ----- -0.180 RESID 6 (E): ----- 0.080 ----- ----- 1.296 0.105 RESID 7 (T): ----- -0.132 ----- 0.504 -0.786 0.189 RESID 8 (C): ----- -0.279 ----- -2.990 21.023 -0.537 RESID 9 (V): ----- 0.284 ----- -0.672 0.602 0.289 RESID 10 (G): ----- ----- ----- 0.411 ----- 0.091 RESID 11 (G): ----- ----- ----- 0.118 ----- -0.220 RESID 12 (T): ----- 0.099 ----- 0.141 0.696 0.330 RESID 13 (C): ----- -0.072 ----- -2.333 15.725 -0.253 RESID 14 (N): ----- -0.161 ----- -0.205 -0.108 1.386 RESID 15 (T): ----- -0.339 ----- 1.423 0.239 1.108 RESID 16 (P): ----- -0.178 ----- 0.350 0.114 ----- RESID 17 (G): ----- ----- ----- 0.587 ----- 0.882 RESID 18 (C): ----- -0.193 ----- -1.365 20.650 -0.020 RESID 19 (T): ----- 0.046 ----- -1.410 0.874 0.933 RESID 20 (C): ----- -0.173 ----- -1.532 13.257 0.067 RESID 21 (S): ----- -0.106 ----- 0.079 -1.964 0.043 RESID 22 (W): ----- -0.436 ----- 1.252 0.032 0.119 RESID 23 (P): ----- -0.133 ----- 2.776 0.889 ----- RESID 24 (V): ----- -0.054 ----- 2.487 1.553 0.838 RESID 25 (C): ----- -0.463 ----- -1.589 15.939 -0.684 RESID 26 (T): ----- 0.127 ----- 0.120 0.095 0.417 RESID 27 (R): ----- -0.352 ----- 1.461 -2.291 0.461 RESID 28 (N): ----- -0.243 ----- 0.403 -0.228 -0.422 RESID 29 (G): ----- ----- ----- ----- ----- -0.392 RESID 30 (L): ----- -0.009 ----- 2.051 -1.591 0.100 RESID 31 (P): ----- 0.011 ----- 0.496 0.240 ----- RESID 32 (V): ----- 0.209 ----- -0.968 2.111 -0.170 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 38 Average Difference: 0.010 +/- 0.270 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: 1.446 ppm Count: 27 Average Difference: -0.019 +/- 1.473 ppm DATA CS_STAT_INFO CB RMS: 8.975 ppm Count: 24 Average Difference: -4.477 +/- 7.946 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 28 Average Difference: -0.179 +/- 0.505 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.032 0.459 RESID 3 (G): H 8.350 8.350 8.019 0.331 RESID 4 (C): HA 4.668 4.668 4.726 -0.058 RESID 4 (C): CA 56.829 56.829 58.596 -1.767 RESID 4 (C): CB 45.748 45.748 30.143 15.605 RESID 4 (C): H 8.401 8.401 8.171 0.230 RESID 5 (G): CA 46.417 46.417 44.943 1.474 RESID 5 (G): H 8.535 8.535 8.674 -0.139 RESID 6 (E): HA 4.641 4.641 4.488 0.153 RESID 6 (E): CB 32.152 32.152 31.137 1.015 RESID 6 (E): H 7.723 7.723 7.833 -0.110 RESID 7 (T): HA 4.541 4.541 4.591 -0.050 RESID 7 (T): CA 60.757 60.757 60.604 0.153 RESID 7 (T): CB 70.536 70.536 70.594 -0.057 RESID 7 (T): H 8.525 8.525 8.335 0.190 RESID 8 (C): HA 4.966 4.966 5.165 -0.199 RESID 8 (C): CA 54.658 54.658 57.386 -2.728 RESID 8 (C): CB 47.473 47.473 26.981 20.492 RESID 8 (C): H 8.250 8.250 8.746 -0.496 RESID 9 (V): HA 3.837 3.837 3.696 0.141 RESID 9 (V): CA 65.351 65.351 65.843 -0.492 RESID 9 (V): CB 31.941 31.941 31.516 0.425 RESID 9 (V): H 8.553 8.553 8.123 0.430 RESID 10 (G): CA 45.860 45.860 45.717 0.143 RESID 10 (G): H 8.696 8.696 8.679 0.017 RESID 11 (G): CA 45.618 45.618 44.864 0.754 RESID 11 (G): H 8.251 8.251 8.024 0.227 RESID 12 (T): HA 4.706 4.706 4.670 0.036 RESID 12 (T): CA 60.867 60.867 60.277 0.590 RESID 12 (T): CB 71.561 71.561 72.171 -0.610 RESID 12 (T): H 7.837 7.837 7.456 0.381 RESID 13 (C): HA 4.699 4.699 4.758 -0.059 RESID 13 (C): CA 55.420 55.420 57.719 -2.299 RESID 13 (C): CB 45.082 45.082 30.172 14.910 RESID 13 (C): H 8.564 8.564 8.785 -0.221 RESID 14 (N): HA 4.689 4.689 4.761 -0.072 RESID 14 (N): CA 54.393 54.393 54.822 -0.429 RESID 14 (N): CB 40.080 40.080 39.399 0.681 RESID 14 (N): H 10.716 10.716 9.462 1.254 RESID 15 (T): HA 4.361 4.361 4.686 -0.325 RESID 15 (T): CA 61.905 61.905 61.630 0.275 RESID 15 (T): CB 69.574 69.574 68.639 0.934 RESID 15 (T): H 9.263 9.263 8.586 0.677 RESID 16 (P): HA 4.279 4.279 4.479 -0.201 RESID 16 (P): CA 64.063 64.063 63.583 0.480 RESID 16 (P): CB 32.009 32.009 32.039 -0.030 RESID 17 (G): CA 45.227 45.227 44.452 0.775 RESID 17 (G): H 8.740 8.740 8.187 0.553 RESID 18 (C): HA 5.245 5.245 5.541 -0.296 RESID 18 (C): CA 56.305 56.305 57.618 -1.313 RESID 18 (C): CB 47.976 47.976 27.341 20.635 RESID 18 (C): H 7.646 7.646 7.703 -0.057 RESID 19 (T): HA 4.516 4.516 4.655 -0.139 RESID 19 (T): CA 60.497 60.497 61.109 -0.612 RESID 19 (T): CB 71.556 71.556 71.563 -0.007 RESID 19 (T): H 9.367 9.367 8.879 0.488 RESID 20 (C): HA 4.545 4.545 4.576 -0.031 RESID 20 (C): CA 56.622 56.622 58.852 -2.230 RESID 20 (C): CB 40.448 40.448 26.712 13.736 RESID 20 (C): H 8.917 8.917 8.916 0.001 RESID 21 (S): HA 4.713 4.713 4.767 -0.054 RESID 21 (S): CA 56.649 56.649 56.570 0.079 RESID 21 (S): CB 61.794 61.794 63.690 -1.896 RESID 21 (S): H 9.027 9.027 9.087 -0.060 RESID 22 (W): HA 4.084 4.084 4.621 -0.537 RESID 22 (W): CA 59.190 59.190 57.443 1.747 RESID 22 (W): CB 29.820 29.820 29.863 -0.043 RESID 22 (W): H 8.128 8.128 8.399 -0.271 RESID 23 (P): HA 3.426 3.426 3.548 -0.122 RESID 23 (P): CA 64.961 64.961 62.111 2.850 RESID 23 (P): CB 31.840 31.840 30.796 1.044 RESID 24 (V): HA 4.326 4.326 4.369 -0.043 RESID 24 (V): CA 61.667 61.667 59.721 1.946 RESID 24 (V): CB 35.192 35.192 34.091 1.101 RESID 24 (V): H 8.327 8.327 7.748 0.579 RESID 25 (C): HA 5.066 5.066 5.423 -0.357 RESID 25 (C): CA 56.578 56.578 58.571 -1.993 RESID 25 (C): CB 44.927 44.927 27.359 17.568 RESID 25 (C): H 7.995 7.995 8.564 -0.569 RESID 26 (T): HA 4.892 4.892 4.799 0.093 RESID 26 (T): CA 60.154 60.154 60.175 -0.021 RESID 26 (T): CB 71.716 71.716 71.536 0.180 RESID 26 (T): H 9.587 9.587 9.164 0.423 RESID 27 (R): HA 4.660 4.660 5.361 -0.701 RESID 27 (R): CA 56.249 56.249 54.143 2.106 RESID 27 (R): CB 30.883 30.883 33.541 -2.658 RESID 27 (R): H 8.733 8.733 8.326 0.407 RESID 28 (N): HA 4.643 4.643 4.846 -0.203 RESID 28 (N): CA 53.073 53.073 52.660 0.413 RESID 28 (N): CB 38.786 38.786 40.389 -1.603 RESID 28 (N): H 8.493 8.493 8.289 0.204 RESID 29 (G): H 8.302 8.302 8.608 -0.306 RESID 30 (L): HA 4.640 4.640 4.754 -0.114 RESID 30 (L): CA 53.338 53.338 51.676 1.662 RESID 30 (L): CB 41.738 41.738 43.459 -1.721 RESID 30 (L): H 7.828 7.828 7.553 0.275 RESID 31 (P): HA 4.474 4.474 4.425 0.049 RESID 31 (P): CA 63.088 63.088 62.365 0.723 RESID 31 (P): CB 32.146 32.146 32.057 0.089 RESID 32 (V): HA 4.166 4.166 3.927 0.239 RESID 32 (V): CA 62.342 62.342 63.310 -0.968 RESID 32 (V): CB 32.691 32.691 30.584 2.107 RESID 32 (V): H 8.330 8.330 8.368 -0.038 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.331 RESID 4 (C): ----- -0.058 ----- -1.767 15.605 0.230 RESID 5 (G): ----- ----- ----- 1.474 ----- -0.139 RESID 6 (E): ----- 0.153 ----- ----- 1.015 -0.110 RESID 7 (T): ----- -0.050 ----- 0.153 -0.057 0.190 RESID 8 (C): ----- -0.199 ----- -2.728 20.492 -0.496 RESID 9 (V): ----- 0.141 ----- -0.492 0.425 0.430 RESID 10 (G): ----- ----- ----- 0.143 ----- 0.017 RESID 11 (G): ----- ----- ----- 0.754 ----- 0.227 RESID 12 (T): ----- 0.036 ----- 0.590 -0.610 0.381 RESID 13 (C): ----- -0.059 ----- -2.299 14.910 -0.221 RESID 14 (N): ----- -0.072 ----- -0.429 0.681 1.254 RESID 15 (T): ----- -0.325 ----- 0.275 0.934 0.677 RESID 16 (P): ----- -0.201 ----- 0.480 -0.030 ----- RESID 17 (G): ----- ----- ----- 0.775 ----- 0.553 RESID 18 (C): ----- -0.296 ----- -1.313 20.635 -0.057 RESID 19 (T): ----- -0.139 ----- -0.612 -0.007 0.488 RESID 20 (C): ----- -0.031 ----- -2.230 13.736 0.001 RESID 21 (S): ----- -0.054 ----- 0.079 -1.896 -0.060 RESID 22 (W): ----- -0.537 ----- 1.747 -0.043 -0.271 RESID 23 (P): ----- -0.122 ----- 2.850 1.044 ----- RESID 24 (V): ----- -0.043 ----- 1.946 1.101 0.579 RESID 25 (C): ----- -0.357 ----- -1.993 17.568 -0.569 RESID 26 (T): ----- 0.093 ----- -0.021 0.180 0.423 RESID 27 (R): ----- -0.701 ----- 2.106 -2.658 0.407 RESID 28 (N): ----- -0.203 ----- 0.413 -1.603 0.204 RESID 29 (G): ----- ----- ----- ----- ----- -0.306 RESID 30 (L): ----- -0.114 ----- 1.662 -1.721 0.275 RESID 31 (P): ----- 0.049 ----- 0.723 0.089 ----- RESID 32 (V): ----- 0.239 ----- -0.968 2.107 -0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 38 Average Difference: 0.040 +/- 0.291 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: 1.429 ppm Count: 27 Average Difference: -0.049 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 8.743 ppm Count: 24 Average Difference: -4.246 +/- 7.808 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 28 Average Difference: -0.174 +/- 0.392 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.692 -0.201 RESID 3 (G): H 8.350 8.350 7.508 0.842 RESID 4 (C): HA 4.668 4.668 4.690 -0.022 RESID 4 (C): CA 56.829 56.829 59.438 -2.609 RESID 4 (C): CB 45.748 45.748 29.265 16.483 RESID 4 (C): H 8.401 8.401 8.114 0.287 RESID 5 (G): CA 46.417 46.417 45.177 1.240 RESID 5 (G): H 8.535 8.535 8.668 -0.133 RESID 6 (E): HA 4.641 4.641 4.466 0.175 RESID 6 (E): CB 32.152 32.152 30.291 1.861 RESID 6 (E): H 7.723 7.723 7.940 -0.217 RESID 7 (T): HA 4.541 4.541 4.626 -0.085 RESID 7 (T): CA 60.757 60.757 60.533 0.224 RESID 7 (T): CB 70.536 70.536 70.800 -0.264 RESID 7 (T): H 8.525 8.525 8.380 0.145 RESID 8 (C): HA 4.966 4.966 4.970 -0.004 RESID 8 (C): CA 54.658 54.658 57.148 -2.490 RESID 8 (C): CB 47.473 47.473 26.880 20.593 RESID 8 (C): H 8.250 8.250 8.588 -0.338 RESID 9 (V): HA 3.837 3.837 3.617 0.220 RESID 9 (V): CA 65.351 65.351 65.718 -0.367 RESID 9 (V): CB 31.941 31.941 31.237 0.704 RESID 9 (V): H 8.553 8.553 8.235 0.318 RESID 10 (G): CA 45.860 45.860 44.684 1.176 RESID 10 (G): H 8.696 8.696 8.451 0.245 RESID 11 (G): CA 45.618 45.618 45.950 -0.332 RESID 11 (G): H 8.251 8.251 8.327 -0.076 RESID 12 (T): HA 4.706 4.706 4.695 0.011 RESID 12 (T): CA 60.867 60.867 60.181 0.686 RESID 12 (T): CB 71.561 71.561 71.569 -0.008 RESID 12 (T): H 7.837 7.837 7.611 0.226 RESID 13 (C): HA 4.699 4.699 4.691 0.008 RESID 13 (C): CA 55.420 55.420 58.477 -3.057 RESID 13 (C): CB 45.082 45.082 28.939 16.143 RESID 13 (C): H 8.564 8.564 8.819 -0.255 RESID 14 (N): HA 4.689 4.689 4.788 -0.099 RESID 14 (N): CA 54.393 54.393 54.233 0.160 RESID 14 (N): CB 40.080 40.080 39.020 1.060 RESID 14 (N): H 10.716 10.716 8.705 2.011 RESID 15 (T): HA 4.361 4.361 4.468 -0.107 RESID 15 (T): CA 61.905 61.905 60.243 1.662 RESID 15 (T): CB 69.574 69.574 69.265 0.309 RESID 15 (T): H 9.263 9.263 7.829 1.434 RESID 16 (P): HA 4.279 4.279 4.451 -0.172 RESID 16 (P): CA 64.063 64.063 63.740 0.323 RESID 16 (P): CB 32.009 32.009 31.997 0.012 RESID 17 (G): CA 45.227 45.227 44.484 0.743 RESID 17 (G): H 8.740 8.740 8.091 0.649 RESID 18 (C): HA 5.245 5.245 5.656 -0.411 RESID 18 (C): CA 56.305 56.305 57.527 -1.222 RESID 18 (C): CB 47.976 47.976 28.005 19.971 RESID 18 (C): H 7.646 7.646 7.600 0.046 RESID 19 (T): HA 4.516 4.516 4.643 -0.127 RESID 19 (T): CA 60.497 60.497 61.151 -0.654 RESID 19 (T): CB 71.556 71.556 71.794 -0.238 RESID 19 (T): H 9.367 9.367 8.902 0.465 RESID 20 (C): HA 4.545 4.545 4.647 -0.102 RESID 20 (C): CA 56.622 56.622 58.744 -2.122 RESID 20 (C): CB 40.448 40.448 26.405 14.043 RESID 20 (C): H 8.917 8.917 8.820 0.097 RESID 21 (S): HA 4.713 4.713 4.810 -0.097 RESID 21 (S): CA 56.649 56.649 56.711 -0.062 RESID 21 (S): CB 61.794 61.794 63.865 -2.071 RESID 21 (S): H 9.027 9.027 9.123 -0.096 RESID 22 (W): HA 4.084 4.084 4.575 -0.491 RESID 22 (W): CA 59.190 59.190 57.639 1.551 RESID 22 (W): CB 29.820 29.820 29.834 -0.014 RESID 22 (W): H 8.128 8.128 8.495 -0.367 RESID 23 (P): HA 3.426 3.426 3.485 -0.059 RESID 23 (P): CA 64.961 64.961 62.174 2.787 RESID 23 (P): CB 31.840 31.840 30.899 0.941 RESID 24 (V): HA 4.326 4.326 4.393 -0.067 RESID 24 (V): CA 61.667 61.667 59.333 2.334 RESID 24 (V): CB 35.192 35.192 33.732 1.460 RESID 24 (V): H 8.327 8.327 7.680 0.647 RESID 25 (C): HA 5.066 5.066 5.484 -0.418 RESID 25 (C): CA 56.578 56.578 58.485 -1.907 RESID 25 (C): CB 44.927 44.927 28.259 16.668 RESID 25 (C): H 7.995 7.995 8.736 -0.741 RESID 26 (T): HA 4.892 4.892 4.834 0.058 RESID 26 (T): CA 60.154 60.154 59.522 0.632 RESID 26 (T): CB 71.716 71.716 71.515 0.201 RESID 26 (T): H 9.587 9.587 9.238 0.349 RESID 27 (R): HA 4.660 4.660 5.006 -0.346 RESID 27 (R): CA 56.249 56.249 55.515 0.734 RESID 27 (R): CB 30.883 30.883 32.709 -1.825 RESID 27 (R): H 8.733 8.733 8.502 0.231 RESID 28 (N): HA 4.643 4.643 4.927 -0.284 RESID 28 (N): CA 53.073 53.073 52.460 0.613 RESID 28 (N): CB 38.786 38.786 40.050 -1.264 RESID 28 (N): H 8.493 8.493 8.370 0.123 RESID 29 (G): H 8.302 8.302 8.560 -0.258 RESID 30 (L): HA 4.640 4.640 4.366 0.274 RESID 30 (L): CA 53.338 53.338 53.757 -0.419 RESID 30 (L): CB 41.738 41.738 41.958 -0.220 RESID 30 (L): H 7.828 7.828 7.620 0.208 RESID 31 (P): HA 4.474 4.474 4.494 -0.020 RESID 31 (P): CA 63.088 63.088 62.005 1.083 RESID 31 (P): CB 32.146 32.146 32.266 -0.120 RESID 32 (V): HA 4.166 4.166 4.131 0.035 RESID 32 (V): CA 62.342 62.342 62.711 -0.369 RESID 32 (V): CB 32.691 32.691 29.915 2.776 RESID 32 (V): H 8.330 8.330 8.455 -0.125 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.842 RESID 4 (C): ----- -0.022 ----- -2.609 16.483 0.287 RESID 5 (G): ----- ----- ----- 1.240 ----- -0.133 RESID 6 (E): ----- 0.175 ----- ----- 1.861 -0.217 RESID 7 (T): ----- -0.085 ----- 0.224 -0.264 0.145 RESID 8 (C): ----- -0.004 ----- -2.490 20.593 -0.338 RESID 9 (V): ----- 0.220 ----- -0.367 0.704 0.318 RESID 10 (G): ----- ----- ----- 1.176 ----- 0.245 RESID 11 (G): ----- ----- ----- -0.332 ----- -0.076 RESID 12 (T): ----- 0.011 ----- 0.686 -0.008 0.226 RESID 13 (C): ----- 0.008 ----- -3.057 16.143 -0.255 RESID 14 (N): ----- -0.099 ----- 0.160 1.060 2.011 RESID 15 (T): ----- -0.107 ----- 1.662 0.309 1.434 RESID 16 (P): ----- -0.172 ----- 0.323 0.012 ----- RESID 17 (G): ----- ----- ----- 0.743 ----- 0.649 RESID 18 (C): ----- -0.411 ----- -1.222 19.971 0.046 RESID 19 (T): ----- -0.127 ----- -0.654 -0.238 0.465 RESID 20 (C): ----- -0.102 ----- -2.122 14.043 0.097 RESID 21 (S): ----- -0.097 ----- -0.062 -2.071 -0.096 RESID 22 (W): ----- -0.491 ----- 1.551 -0.014 -0.367 RESID 23 (P): ----- -0.059 ----- 2.787 0.941 ----- RESID 24 (V): ----- -0.067 ----- 2.334 1.460 0.647 RESID 25 (C): ----- -0.418 ----- -1.907 16.668 -0.741 RESID 26 (T): ----- 0.058 ----- 0.632 0.201 0.349 RESID 27 (R): ----- -0.346 ----- 0.734 -1.825 0.231 RESID 28 (N): ----- -0.284 ----- 0.613 -1.264 0.123 RESID 29 (G): ----- ----- ----- ----- ----- -0.258 RESID 30 (L): ----- 0.274 ----- -0.419 -0.220 0.208 RESID 31 (P): ----- -0.020 ----- 1.083 -0.120 ----- RESID 32 (V): ----- 0.035 ----- -0.369 2.776 -0.125 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 38 Average Difference: 0.019 +/- 0.228 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: 1.465 ppm Count: 27 Average Difference: -0.013 +/- 1.493 ppm DATA CS_STAT_INFO CB RMS: 8.793 ppm Count: 24 Average Difference: -4.467 +/- 7.737 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 28 Average Difference: -0.197 +/- 0.558 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 7.955 0.536 RESID 3 (G): H 8.350 8.350 7.693 0.657 RESID 4 (C): HA 4.668 4.668 4.775 -0.107 RESID 4 (C): CA 56.829 56.829 58.530 -1.701 RESID 4 (C): CB 45.748 45.748 31.083 14.665 RESID 4 (C): H 8.401 8.401 7.838 0.563 RESID 5 (G): CA 46.417 46.417 44.984 1.433 RESID 5 (G): H 8.535 8.535 8.663 -0.128 RESID 6 (E): HA 4.641 4.641 4.483 0.158 RESID 6 (E): CB 32.152 32.152 31.385 0.767 RESID 6 (E): H 7.723 7.723 8.109 -0.386 RESID 7 (T): HA 4.541 4.541 4.779 -0.238 RESID 7 (T): CA 60.757 60.757 60.188 0.569 RESID 7 (T): CB 70.536 70.536 71.255 -0.719 RESID 7 (T): H 8.525 8.525 8.309 0.216 RESID 8 (C): HA 4.966 4.966 5.237 -0.271 RESID 8 (C): CA 54.658 54.658 57.487 -2.829 RESID 8 (C): CB 47.473 47.473 26.639 20.834 RESID 8 (C): H 8.250 8.250 8.952 -0.702 RESID 9 (V): HA 3.837 3.837 3.467 0.370 RESID 9 (V): CA 65.351 65.351 66.157 -0.806 RESID 9 (V): CB 31.941 31.941 31.218 0.723 RESID 9 (V): H 8.553 8.553 8.255 0.298 RESID 10 (G): CA 45.860 45.860 45.560 0.300 RESID 10 (G): H 8.696 8.696 8.560 0.136 RESID 11 (G): CA 45.618 45.618 45.257 0.361 RESID 11 (G): H 8.251 8.251 8.492 -0.241 RESID 12 (T): HA 4.706 4.706 4.710 -0.004 RESID 12 (T): CA 60.867 60.867 60.136 0.731 RESID 12 (T): CB 71.561 71.561 71.858 -0.297 RESID 12 (T): H 7.837 7.837 7.444 0.393 RESID 13 (C): HA 4.699 4.699 4.693 0.006 RESID 13 (C): CA 55.420 55.420 58.386 -2.966 RESID 13 (C): CB 45.082 45.082 28.536 16.546 RESID 13 (C): H 8.564 8.564 8.876 -0.312 RESID 14 (N): HA 4.689 4.689 4.773 -0.084 RESID 14 (N): CA 54.393 54.393 54.729 -0.336 RESID 14 (N): CB 40.080 40.080 39.264 0.816 RESID 14 (N): H 10.716 10.716 8.934 1.782 RESID 15 (T): HA 4.361 4.361 4.507 -0.146 RESID 15 (T): CA 61.905 61.905 61.740 0.165 RESID 15 (T): CB 69.574 69.574 69.024 0.550 RESID 15 (T): H 9.263 9.263 8.396 0.867 RESID 16 (P): HA 4.279 4.279 4.457 -0.178 RESID 16 (P): CA 64.063 64.063 63.702 0.361 RESID 16 (P): CB 32.009 32.009 32.188 -0.179 RESID 17 (G): CA 45.227 45.227 44.715 0.512 RESID 17 (G): H 8.740 8.740 7.933 0.807 RESID 18 (C): HA 5.245 5.245 5.500 -0.255 RESID 18 (C): CA 56.305 56.305 57.528 -1.223 RESID 18 (C): CB 47.976 47.976 27.646 20.330 RESID 18 (C): H 7.646 7.646 7.657 -0.011 RESID 19 (T): HA 4.516 4.516 4.501 0.015 RESID 19 (T): CA 60.497 60.497 61.747 -1.250 RESID 19 (T): CB 71.556 71.556 70.691 0.865 RESID 19 (T): H 9.367 9.367 8.869 0.498 RESID 20 (C): HA 4.545 4.545 4.833 -0.288 RESID 20 (C): CA 56.622 56.622 57.870 -1.248 RESID 20 (C): CB 40.448 40.448 26.507 13.941 RESID 20 (C): H 8.917 8.917 8.833 0.084 RESID 21 (S): HA 4.713 4.713 4.708 0.005 RESID 21 (S): CA 56.649 56.649 55.693 0.956 RESID 21 (S): CB 61.794 61.794 61.642 0.152 RESID 21 (S): H 9.027 9.027 8.570 0.457 RESID 22 (W): HA 4.084 4.084 4.489 -0.405 RESID 22 (W): CA 59.190 59.190 57.868 1.322 RESID 22 (W): CB 29.820 29.820 29.850 -0.030 RESID 22 (W): H 8.128 8.128 7.836 0.292 RESID 23 (P): HA 3.426 3.426 3.611 -0.185 RESID 23 (P): CA 64.961 64.961 62.217 2.744 RESID 23 (P): CB 31.840 31.840 31.036 0.804 RESID 24 (V): HA 4.326 4.326 4.356 -0.030 RESID 24 (V): CA 61.667 61.667 59.741 1.926 RESID 24 (V): CB 35.192 35.192 33.694 1.498 RESID 24 (V): H 8.327 8.327 7.551 0.776 RESID 25 (C): HA 5.066 5.066 5.549 -0.483 RESID 25 (C): CA 56.578 56.578 58.184 -1.605 RESID 25 (C): CB 44.927 44.927 27.447 17.480 RESID 25 (C): H 7.995 7.995 8.581 -0.586 RESID 26 (T): HA 4.892 4.892 4.854 0.038 RESID 26 (T): CA 60.154 60.154 60.032 0.121 RESID 26 (T): CB 71.716 71.716 71.111 0.606 RESID 26 (T): H 9.587 9.587 9.194 0.393 RESID 27 (R): HA 4.660 4.660 5.231 -0.571 RESID 27 (R): CA 56.249 56.249 54.127 2.122 RESID 27 (R): CB 30.883 30.883 33.157 -2.274 RESID 27 (R): H 8.733 8.733 8.409 0.324 RESID 28 (N): HA 4.643 4.643 4.865 -0.222 RESID 28 (N): CA 53.073 53.073 52.733 0.340 RESID 28 (N): CB 38.786 38.786 40.483 -1.697 RESID 28 (N): H 8.493 8.493 8.370 0.123 RESID 29 (G): H 8.302 8.302 8.642 -0.340 RESID 30 (L): HA 4.640 4.640 4.700 -0.060 RESID 30 (L): CA 53.338 53.338 52.051 1.287 RESID 30 (L): CB 41.738 41.738 43.102 -1.364 RESID 30 (L): H 7.828 7.828 7.545 0.283 RESID 31 (P): HA 4.474 4.474 4.457 0.017 RESID 31 (P): CA 63.088 63.088 62.607 0.481 RESID 31 (P): CB 32.146 32.146 31.929 0.217 RESID 32 (V): HA 4.166 4.166 4.265 -0.099 RESID 32 (V): CA 62.342 62.342 63.014 -0.672 RESID 32 (V): CB 32.691 32.691 30.803 1.888 RESID 32 (V): H 8.330 8.330 8.268 0.062 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.657 RESID 4 (C): ----- -0.107 ----- -1.701 14.665 0.563 RESID 5 (G): ----- ----- ----- 1.433 ----- -0.128 RESID 6 (E): ----- 0.158 ----- ----- 0.767 -0.386 RESID 7 (T): ----- -0.238 ----- 0.569 -0.719 0.216 RESID 8 (C): ----- -0.271 ----- -2.829 20.834 -0.702 RESID 9 (V): ----- 0.370 ----- -0.806 0.723 0.298 RESID 10 (G): ----- ----- ----- 0.300 ----- 0.136 RESID 11 (G): ----- ----- ----- 0.361 ----- -0.241 RESID 12 (T): ----- -0.004 ----- 0.731 -0.297 0.393 RESID 13 (C): ----- 0.006 ----- -2.966 16.546 -0.312 RESID 14 (N): ----- -0.084 ----- -0.336 0.816 1.782 RESID 15 (T): ----- -0.146 ----- 0.165 0.550 0.867 RESID 16 (P): ----- -0.178 ----- 0.361 -0.179 ----- RESID 17 (G): ----- ----- ----- 0.512 ----- 0.807 RESID 18 (C): ----- -0.255 ----- -1.223 20.330 -0.011 RESID 19 (T): ----- 0.015 ----- -1.250 0.865 0.498 RESID 20 (C): ----- -0.288 ----- -1.248 13.941 0.084 RESID 21 (S): ----- 0.005 ----- 0.956 0.152 0.457 RESID 22 (W): ----- -0.405 ----- 1.322 -0.030 0.292 RESID 23 (P): ----- -0.185 ----- 2.744 0.804 ----- RESID 24 (V): ----- -0.030 ----- 1.926 1.498 0.776 RESID 25 (C): ----- -0.483 ----- -1.605 17.480 -0.586 RESID 26 (T): ----- 0.038 ----- 0.121 0.606 0.393 RESID 27 (R): ----- -0.571 ----- 2.122 -2.274 0.324 RESID 28 (N): ----- -0.222 ----- 0.340 -1.697 0.123 RESID 29 (G): ----- ----- ----- ----- ----- -0.340 RESID 30 (L): ----- -0.060 ----- 1.287 -1.364 0.283 RESID 31 (P): ----- 0.017 ----- 0.481 0.217 ----- RESID 32 (V): ----- -0.099 ----- -0.672 1.888 0.062 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 38 Average Difference: 0.046 +/- 0.285 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: 1.389 ppm Count: 27 Average Difference: -0.041 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 8.795 ppm Count: 24 Average Difference: -4.422 +/- 7.766 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 28 Average Difference: -0.244 +/- 0.510 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.230 0.261 RESID 3 (G): H 8.350 8.350 7.683 0.667 RESID 4 (C): HA 4.668 4.668 4.810 -0.142 RESID 4 (C): CA 56.829 56.829 59.316 -2.487 RESID 4 (C): CB 45.748 45.748 30.497 15.251 RESID 4 (C): H 8.401 8.401 7.971 0.430 RESID 5 (G): CA 46.417 46.417 45.009 1.408 RESID 5 (G): H 8.535 8.535 8.607 -0.072 RESID 6 (E): HA 4.641 4.641 4.488 0.153 RESID 6 (E): CB 32.152 32.152 31.462 0.690 RESID 6 (E): H 7.723 7.723 7.939 -0.216 RESID 7 (T): HA 4.541 4.541 4.711 -0.170 RESID 7 (T): CA 60.757 60.757 60.671 0.086 RESID 7 (T): CB 70.536 70.536 71.111 -0.575 RESID 7 (T): H 8.525 8.525 8.361 0.164 RESID 8 (C): HA 4.966 4.966 5.386 -0.420 RESID 8 (C): CA 54.658 54.658 57.000 -2.342 RESID 8 (C): CB 47.473 47.473 26.909 20.564 RESID 8 (C): H 8.250 8.250 8.857 -0.607 RESID 9 (V): HA 3.837 3.837 3.632 0.205 RESID 9 (V): CA 65.351 65.351 66.170 -0.819 RESID 9 (V): CB 31.941 31.941 31.439 0.502 RESID 9 (V): H 8.553 8.553 8.125 0.428 RESID 10 (G): CA 45.860 45.860 45.317 0.543 RESID 10 (G): H 8.696 8.696 8.672 0.024 RESID 11 (G): CA 45.618 45.618 45.443 0.175 RESID 11 (G): H 8.251 8.251 8.471 -0.220 RESID 12 (T): HA 4.706 4.706 4.508 0.198 RESID 12 (T): CA 60.867 60.867 61.059 -0.192 RESID 12 (T): CB 71.561 71.561 70.409 1.152 RESID 12 (T): H 7.837 7.837 7.542 0.295 RESID 13 (C): HA 4.699 4.699 5.094 -0.395 RESID 13 (C): CA 55.420 55.420 57.456 -2.036 RESID 13 (C): CB 45.082 45.082 29.989 15.093 RESID 13 (C): H 8.564 8.564 8.794 -0.230 RESID 14 (N): HA 4.689 4.689 4.757 -0.068 RESID 14 (N): CA 54.393 54.393 54.751 -0.358 RESID 14 (N): CB 40.080 40.080 39.521 0.559 RESID 14 (N): H 10.716 10.716 8.977 1.739 RESID 15 (T): HA 4.361 4.361 4.656 -0.295 RESID 15 (T): CA 61.905 61.905 60.982 0.923 RESID 15 (T): CB 69.574 69.574 69.115 0.459 RESID 15 (T): H 9.263 9.263 8.625 0.638 RESID 16 (P): HA 4.279 4.279 4.468 -0.189 RESID 16 (P): CA 64.063 64.063 63.745 0.319 RESID 16 (P): CB 32.009 32.009 31.857 0.152 RESID 17 (G): CA 45.227 45.227 44.732 0.495 RESID 17 (G): H 8.740 8.740 7.871 0.869 RESID 18 (C): HA 5.245 5.245 5.369 -0.124 RESID 18 (C): CA 56.305 56.305 57.777 -1.472 RESID 18 (C): CB 47.976 47.976 27.003 20.973 RESID 18 (C): H 7.646 7.646 7.588 0.058 RESID 19 (T): HA 4.516 4.516 4.510 0.006 RESID 19 (T): CA 60.497 60.497 61.481 -0.984 RESID 19 (T): CB 71.556 71.556 70.412 1.145 RESID 19 (T): H 9.367 9.367 8.694 0.673 RESID 20 (C): HA 4.545 4.545 4.656 -0.111 RESID 20 (C): CA 56.622 56.622 58.489 -1.867 RESID 20 (C): CB 40.448 40.448 26.750 13.697 RESID 20 (C): H 8.917 8.917 8.581 0.336 RESID 21 (S): HA 4.713 4.713 4.816 -0.103 RESID 21 (S): CA 56.649 56.649 56.052 0.597 RESID 21 (S): CB 61.794 61.794 63.079 -1.285 RESID 21 (S): H 9.027 9.027 8.929 0.098 RESID 22 (W): HA 4.084 4.084 4.501 -0.417 RESID 22 (W): CA 59.190 59.190 58.077 1.113 RESID 22 (W): CB 29.820 29.820 29.564 0.256 RESID 22 (W): H 8.128 8.128 7.951 0.177 RESID 23 (P): HA 3.426 3.426 3.487 -0.061 RESID 23 (P): CA 64.961 64.961 62.206 2.755 RESID 23 (P): CB 31.840 31.840 31.180 0.659 RESID 24 (V): HA 4.326 4.326 4.411 -0.085 RESID 24 (V): CA 61.667 61.667 59.319 2.348 RESID 24 (V): CB 35.192 35.192 34.245 0.947 RESID 24 (V): H 8.327 8.327 7.417 0.910 RESID 25 (C): HA 5.066 5.066 5.510 -0.444 RESID 25 (C): CA 56.578 56.578 58.171 -1.593 RESID 25 (C): CB 44.927 44.927 27.609 17.318 RESID 25 (C): H 7.995 7.995 8.677 -0.682 RESID 26 (T): HA 4.892 4.892 4.758 0.134 RESID 26 (T): CA 60.154 60.154 60.426 -0.272 RESID 26 (T): CB 71.716 71.716 70.756 0.960 RESID 26 (T): H 9.587 9.587 9.227 0.360 RESID 27 (R): HA 4.660 4.660 4.927 -0.267 RESID 27 (R): CA 56.249 56.249 54.091 2.158 RESID 27 (R): CB 30.883 30.883 32.333 -1.450 RESID 27 (R): H 8.733 8.733 8.365 0.368 RESID 28 (N): HA 4.643 4.643 4.883 -0.240 RESID 28 (N): CA 53.073 53.073 52.529 0.544 RESID 28 (N): CB 38.786 38.786 39.808 -1.022 RESID 28 (N): H 8.493 8.493 8.090 0.403 RESID 29 (G): H 8.302 8.302 8.729 -0.427 RESID 30 (L): HA 4.640 4.640 4.404 0.236 RESID 30 (L): CA 53.338 53.338 53.331 0.007 RESID 30 (L): CB 41.738 41.738 41.680 0.058 RESID 30 (L): H 7.828 7.828 7.698 0.130 RESID 31 (P): HA 4.474 4.474 4.398 0.076 RESID 31 (P): CA 63.088 63.088 62.897 0.192 RESID 31 (P): CB 32.146 32.146 32.020 0.126 RESID 32 (V): HA 4.166 4.166 3.941 0.225 RESID 32 (V): CA 62.342 62.342 63.378 -1.036 RESID 32 (V): CB 32.691 32.691 32.270 0.421 RESID 32 (V): H 8.330 8.330 8.554 -0.224 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.667 RESID 4 (C): ----- -0.142 ----- -2.487 15.251 0.430 RESID 5 (G): ----- ----- ----- 1.408 ----- -0.072 RESID 6 (E): ----- 0.153 ----- ----- 0.690 -0.216 RESID 7 (T): ----- -0.170 ----- 0.086 -0.575 0.164 RESID 8 (C): ----- -0.420 ----- -2.342 20.564 -0.607 RESID 9 (V): ----- 0.205 ----- -0.819 0.502 0.428 RESID 10 (G): ----- ----- ----- 0.543 ----- 0.024 RESID 11 (G): ----- ----- ----- 0.175 ----- -0.220 RESID 12 (T): ----- 0.198 ----- -0.192 1.152 0.295 RESID 13 (C): ----- -0.395 ----- -2.036 15.093 -0.230 RESID 14 (N): ----- -0.068 ----- -0.358 0.559 1.739 RESID 15 (T): ----- -0.295 ----- 0.923 0.459 0.638 RESID 16 (P): ----- -0.189 ----- 0.319 0.152 ----- RESID 17 (G): ----- ----- ----- 0.495 ----- 0.869 RESID 18 (C): ----- -0.124 ----- -1.472 20.973 0.058 RESID 19 (T): ----- 0.006 ----- -0.984 1.145 0.673 RESID 20 (C): ----- -0.111 ----- -1.867 13.697 0.336 RESID 21 (S): ----- -0.103 ----- 0.597 -1.285 0.098 RESID 22 (W): ----- -0.417 ----- 1.113 0.256 0.177 RESID 23 (P): ----- -0.061 ----- 2.755 0.659 ----- RESID 24 (V): ----- -0.085 ----- 2.348 0.947 0.910 RESID 25 (C): ----- -0.444 ----- -1.593 17.318 -0.682 RESID 26 (T): ----- 0.134 ----- -0.272 0.960 0.360 RESID 27 (R): ----- -0.267 ----- 2.158 -1.450 0.368 RESID 28 (N): ----- -0.240 ----- 0.544 -1.022 0.403 RESID 29 (G): ----- ----- ----- ----- ----- -0.427 RESID 30 (L): ----- 0.236 ----- 0.007 0.058 0.130 RESID 31 (P): ----- 0.076 ----- 0.192 0.126 ----- RESID 32 (V): ----- 0.225 ----- -1.036 0.421 -0.224 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 38 Average Difference: 0.026 +/- 0.252 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: 1.363 ppm Count: 27 Average Difference: 0.067 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 8.713 ppm Count: 24 Average Difference: -4.444 +/- 7.656 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 28 Average Difference: -0.227 +/- 0.503 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.491 8.491 8.633 -0.142 RESID 3 (G): H 8.350 8.350 7.780 0.570 RESID 4 (C): HA 4.668 4.668 4.743 -0.075 RESID 4 (C): CA 56.829 56.829 58.978 -2.149 RESID 4 (C): CB 45.748 45.748 30.262 15.486 RESID 4 (C): H 8.401 8.401 7.936 0.465 RESID 5 (G): CA 46.417 46.417 44.860 1.557 RESID 5 (G): H 8.535 8.535 8.642 -0.107 RESID 6 (E): HA 4.641 4.641 4.523 0.118 RESID 6 (E): CB 32.152 32.152 31.304 0.848 RESID 6 (E): H 7.723 7.723 8.068 -0.345 RESID 7 (T): HA 4.541 4.541 4.742 -0.201 RESID 7 (T): CA 60.757 60.757 60.114 0.643 RESID 7 (T): CB 70.536 70.536 71.121 -0.585 RESID 7 (T): H 8.525 8.525 8.379 0.146 RESID 8 (C): HA 4.966 4.966 5.048 -0.082 RESID 8 (C): CA 54.658 54.658 57.245 -2.587 RESID 8 (C): CB 47.473 47.473 26.292 21.181 RESID 8 (C): H 8.250 8.250 8.797 -0.547 RESID 9 (V): HA 3.837 3.837 3.467 0.370 RESID 9 (V): CA 65.351 65.351 66.079 -0.728 RESID 9 (V): CB 31.941 31.941 31.356 0.585 RESID 9 (V): H 8.553 8.553 7.995 0.558 RESID 10 (G): CA 45.860 45.860 45.036 0.824 RESID 10 (G): H 8.696 8.696 8.347 0.349 RESID 11 (G): CA 45.618 45.618 45.884 -0.266 RESID 11 (G): H 8.251 8.251 8.408 -0.157 RESID 12 (T): HA 4.706 4.706 4.709 -0.003 RESID 12 (T): CA 60.867 60.867 60.931 -0.064 RESID 12 (T): CB 71.561 71.561 71.790 -0.229 RESID 12 (T): H 7.837 7.837 7.740 0.097 RESID 13 (C): HA 4.699 4.699 4.686 0.013 RESID 13 (C): CA 55.420 55.420 58.918 -3.498 RESID 13 (C): CB 45.082 45.082 28.620 16.462 RESID 13 (C): H 8.564 8.564 8.735 -0.171 RESID 14 (N): HA 4.689 4.689 4.828 -0.139 RESID 14 (N): CA 54.393 54.393 53.729 0.664 RESID 14 (N): CB 40.080 40.080 38.975 1.105 RESID 14 (N): H 10.716 10.716 8.738 1.978 RESID 15 (T): HA 4.361 4.361 4.682 -0.321 RESID 15 (T): CA 61.905 61.905 60.419 1.486 RESID 15 (T): CB 69.574 69.574 69.178 0.396 RESID 15 (T): H 9.263 9.263 7.896 1.367 RESID 16 (P): HA 4.279 4.279 4.461 -0.182 RESID 16 (P): CA 64.063 64.063 64.135 -0.072 RESID 16 (P): CB 32.009 32.009 31.997 0.011 RESID 17 (G): CA 45.227 45.227 44.792 0.435 RESID 17 (G): H 8.740 8.740 8.031 0.709 RESID 18 (C): HA 5.245 5.245 5.545 -0.300 RESID 18 (C): CA 56.305 56.305 57.604 -1.299 RESID 18 (C): CB 47.976 47.976 27.132 20.844 RESID 18 (C): H 7.646 7.646 7.703 -0.057 RESID 19 (T): HA 4.516 4.516 4.513 0.003 RESID 19 (T): CA 60.497 60.497 61.744 -1.247 RESID 19 (T): CB 71.556 71.556 71.165 0.391 RESID 19 (T): H 9.367 9.367 8.718 0.649 RESID 20 (C): HA 4.545 4.545 4.579 -0.034 RESID 20 (C): CA 56.622 56.622 58.871 -2.249 RESID 20 (C): CB 40.448 40.448 26.678 13.770 RESID 20 (C): H 8.917 8.917 8.940 -0.023 RESID 21 (S): HA 4.713 4.713 4.765 -0.052 RESID 21 (S): CA 56.649 56.649 57.110 -0.461 RESID 21 (S): CB 61.794 61.794 62.977 -1.183 RESID 21 (S): H 9.027 9.027 8.940 0.087 RESID 22 (W): HA 4.084 4.084 4.455 -0.371 RESID 22 (W): CA 59.190 59.190 58.374 0.816 RESID 22 (W): CB 29.820 29.820 29.819 0.001 RESID 22 (W): H 8.128 8.128 7.976 0.152 RESID 23 (P): HA 3.426 3.426 3.400 0.026 RESID 23 (P): CA 64.961 64.961 62.210 2.751 RESID 23 (P): CB 31.840 31.840 31.064 0.776 RESID 24 (V): HA 4.326 4.326 4.401 -0.075 RESID 24 (V): CA 61.667 61.667 59.335 2.332 RESID 24 (V): CB 35.192 35.192 34.445 0.747 RESID 24 (V): H 8.327 8.327 7.385 0.942 RESID 25 (C): HA 5.066 5.066 5.476 -0.410 RESID 25 (C): CA 56.578 56.578 58.340 -1.762 RESID 25 (C): CB 44.927 44.927 28.096 16.831 RESID 25 (C): H 7.995 7.995 8.703 -0.708 RESID 26 (T): HA 4.892 4.892 4.868 0.024 RESID 26 (T): CA 60.154 60.154 60.031 0.123 RESID 26 (T): CB 71.716 71.716 71.567 0.149 RESID 26 (T): H 9.587 9.587 9.003 0.584 RESID 27 (R): HA 4.660 4.660 5.382 -0.722 RESID 27 (R): CA 56.249 56.249 54.664 1.585 RESID 27 (R): CB 30.883 30.883 34.216 -3.333 RESID 27 (R): H 8.733 8.733 8.377 0.356 RESID 28 (N): HA 4.643 4.643 4.856 -0.213 RESID 28 (N): CA 53.073 53.073 52.905 0.168 RESID 28 (N): CB 38.786 38.786 40.629 -1.843 RESID 28 (N): H 8.493 8.493 8.343 0.150 RESID 29 (G): H 8.302 8.302 8.504 -0.202 RESID 30 (L): HA 4.640 4.640 4.660 -0.020 RESID 30 (L): CA 53.338 53.338 51.852 1.486 RESID 30 (L): CB 41.738 41.738 43.186 -1.448 RESID 30 (L): H 7.828 7.828 7.436 0.392 RESID 31 (P): HA 4.474 4.474 4.461 0.013 RESID 31 (P): CA 63.088 63.088 62.867 0.221 RESID 31 (P): CB 32.146 32.146 32.047 0.099 RESID 32 (V): HA 4.166 4.166 4.067 0.099 RESID 32 (V): CA 62.342 62.342 62.581 -0.239 RESID 32 (V): CB 32.691 32.691 32.024 0.667 RESID 32 (V): H 8.330 8.330 8.449 -0.119 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.570 RESID 4 (C): ----- -0.075 ----- -2.149 15.486 0.465 RESID 5 (G): ----- ----- ----- 1.557 ----- -0.107 RESID 6 (E): ----- 0.118 ----- ----- 0.848 -0.345 RESID 7 (T): ----- -0.201 ----- 0.643 -0.585 0.146 RESID 8 (C): ----- -0.082 ----- -2.587 21.181 -0.547 RESID 9 (V): ----- 0.370 ----- -0.728 0.585 0.558 RESID 10 (G): ----- ----- ----- 0.824 ----- 0.349 RESID 11 (G): ----- ----- ----- -0.266 ----- -0.157 RESID 12 (T): ----- -0.003 ----- -0.064 -0.229 0.097 RESID 13 (C): ----- 0.013 ----- -3.498 16.462 -0.171 RESID 14 (N): ----- -0.139 ----- 0.664 1.105 1.978 RESID 15 (T): ----- -0.321 ----- 1.486 0.396 1.367 RESID 16 (P): ----- -0.182 ----- -0.072 0.011 ----- RESID 17 (G): ----- ----- ----- 0.435 ----- 0.709 RESID 18 (C): ----- -0.300 ----- -1.299 20.844 -0.057 RESID 19 (T): ----- 0.003 ----- -1.247 0.391 0.649 RESID 20 (C): ----- -0.034 ----- -2.249 13.770 -0.023 RESID 21 (S): ----- -0.052 ----- -0.461 -1.183 0.087 RESID 22 (W): ----- -0.371 ----- 0.816 0.001 0.152 RESID 23 (P): ----- 0.026 ----- 2.751 0.776 ----- RESID 24 (V): ----- -0.075 ----- 2.332 0.747 0.942 RESID 25 (C): ----- -0.410 ----- -1.762 16.831 -0.708 RESID 26 (T): ----- 0.024 ----- 0.123 0.149 0.584 RESID 27 (R): ----- -0.722 ----- 1.585 -3.333 0.356 RESID 28 (N): ----- -0.213 ----- 0.168 -1.843 0.150 RESID 29 (G): ----- ----- ----- ----- ----- -0.202 RESID 30 (L): ----- -0.020 ----- 1.486 -1.448 0.392 RESID 31 (P): ----- 0.013 ----- 0.221 0.099 ----- RESID 32 (V): ----- 0.099 ----- -0.239 0.667 -0.119 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 38 Average Difference: 0.039 +/- 0.235 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: 1.499 ppm Count: 27 Average Difference: 0.057 +/- 1.527 ppm DATA CS_STAT_INFO CB RMS: 8.873 ppm Count: 24 Average Difference: -4.239 +/- 7.962 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 28 Average Difference: -0.249 +/- 0.564 ppm