For BMRB entry 18463: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.171 -0.200 RESID 2 (F): CA 59.042 59.042 58.453 0.589 RESID 2 (F): CB 37.320 37.320 36.354 0.966 RESID 2 (F): H 8.600 8.600 8.371 0.229 RESID 3 (G): CA 44.873 44.873 45.190 -0.317 RESID 3 (G): H 8.004 8.004 8.407 -0.403 RESID 4 (C): HA 4.773 4.773 5.203 -0.430 RESID 4 (C): CB 37.787 37.787 28.752 9.035 RESID 4 (C): H 7.575 7.575 7.775 -0.200 RESID 5 (P): HA 4.689 4.689 4.431 0.258 RESID 5 (P): CA 63.109 63.109 63.788 -0.679 RESID 5 (P): CB 35.383 35.383 32.446 2.937 RESID 6 (G): CA 46.594 46.594 44.897 1.697 RESID 6 (G): H 8.907 8.907 8.427 0.480 RESID 7 (D): HA 5.007 5.007 5.010 -0.003 RESID 7 (D): CA 52.476 52.476 52.675 -0.199 RESID 7 (D): CB 40.265 40.265 42.478 -2.213 RESID 7 (D): H 8.466 8.466 8.292 0.174 RESID 8 (A): HA 3.997 3.997 4.348 -0.351 RESID 8 (A): CB 18.899 18.899 19.178 -0.279 RESID 8 (A): H 8.560 8.560 8.785 -0.225 RESID 9 (Y): HA 4.310 4.310 4.058 0.252 RESID 9 (Y): CB 37.479 37.479 38.730 -1.251 RESID 9 (Y): H 8.432 8.432 8.863 -0.431 RESID 10 (Q): HA 3.944 3.944 3.871 0.073 RESID 10 (Q): CA 58.635 58.635 59.033 -0.399 RESID 10 (Q): CB 28.359 28.359 28.412 -0.053 RESID 10 (Q): H 7.861 7.861 8.782 -0.921 RESID 11 (C): HA 4.887 4.887 4.258 0.629 RESID 11 (C): CA 58.558 58.558 61.648 -3.090 RESID 11 (C): CB 35.874 35.874 25.399 10.475 RESID 11 (C): H 7.341 7.341 7.963 -0.622 RESID 12 (S): N 117.382 117.382 116.569 0.813 RESID 12 (S): HA 3.692 3.692 3.910 -0.218 RESID 12 (S): CB 62.945 62.945 62.666 0.279 RESID 12 (S): H 8.513 8.513 8.190 0.323 RESID 13 (E): HA 3.830 3.830 3.732 0.098 RESID 13 (E): CA 59.100 59.100 59.407 -0.307 RESID 13 (E): CB 29.300 29.300 29.475 -0.175 RESID 13 (E): H 8.199 8.199 8.038 0.161 RESID 14 (H): HA 4.267 4.267 4.116 0.151 RESID 14 (H): CA 58.635 58.635 59.321 -0.686 RESID 14 (H): CB 27.075 27.075 29.337 -2.262 RESID 14 (H): H 8.250 8.250 8.099 0.151 RESID 15 (C): HA 3.744 3.744 3.705 0.039 RESID 15 (C): CA 59.908 59.908 62.514 -2.607 RESID 15 (C): CB 39.359 39.359 25.619 13.740 RESID 15 (C): H 8.419 8.419 7.821 0.598 RESID 16 (R): HA 3.595 3.595 4.033 -0.438 RESID 16 (R): CA 60.189 60.189 58.873 1.316 RESID 16 (R): CB 30.308 30.308 29.880 0.428 RESID 16 (R): H 8.081 8.081 8.234 -0.153 RESID 17 (A): HA 4.079 4.079 4.092 -0.013 RESID 17 (A): CA 54.160 54.160 54.372 -0.212 RESID 17 (A): CB 17.772 17.772 18.212 -0.440 RESID 17 (A): H 7.763 7.763 7.850 -0.087 RESID 18 (L): HA 4.007 4.007 4.005 0.002 RESID 18 (L): CB 42.373 42.373 41.979 0.394 RESID 18 (L): H 7.265 7.265 6.992 0.273 RESID 20 (G): CA 47.074 47.074 46.323 0.751 RESID 20 (G): H 9.107 9.107 8.714 0.393 RESID 21 (G): CA 44.531 44.531 44.816 -0.285 RESID 21 (G): H 8.671 8.671 8.094 0.577 RESID 22 (R): N 119.872 119.872 121.742 -1.870 RESID 22 (R): HA 3.993 3.993 3.881 0.112 RESID 22 (R): CA 56.615 56.615 56.009 0.606 RESID 22 (R): CB 30.724 30.724 29.726 0.998 RESID 22 (R): H 6.965 6.965 7.539 -0.574 RESID 23 (T): HA 4.277 4.277 4.337 -0.060 RESID 23 (T): CB 70.344 70.344 69.682 0.662 RESID 23 (T): H 8.837 8.837 8.128 0.709 RESID 24 (G): CA 45.157 45.157 45.198 -0.041 RESID 24 (G): H 7.354 7.354 7.284 0.070 RESID 25 (G): CA 46.801 46.801 45.116 1.685 RESID 25 (G): H 8.054 8.054 7.666 0.388 RESID 26 (Y): HA 4.774 4.774 4.947 -0.173 RESID 26 (Y): CB 39.721 39.721 42.390 -2.669 RESID 26 (Y): H 8.932 8.932 8.929 0.003 RESID 27 (C): HA 5.188 5.188 5.514 -0.326 RESID 27 (C): CA 52.852 52.852 58.127 -5.275 RESID 27 (C): CB 37.300 37.300 28.175 9.125 RESID 27 (C): H 8.753 8.753 8.795 -0.042 RESID 28 (A): HA 4.654 4.654 5.001 -0.347 RESID 28 (A): CA 50.603 50.603 50.518 0.085 RESID 28 (A): CB 20.758 20.758 22.161 -1.403 RESID 28 (A): H 9.122 9.122 9.061 0.061 RESID 29 (G): CA 44.708 44.708 44.262 0.446 RESID 29 (G): H 8.548 8.548 8.284 0.264 RESID 30 (P): HA 4.348 4.348 4.017 0.331 RESID 30 (P): CB 31.840 31.840 32.033 -0.193 RESID 31 (W): HA 4.800 4.800 4.447 0.353 RESID 31 (W): CB 27.706 27.706 28.965 -1.258 RESID 31 (W): H 9.002 9.002 8.000 1.002 RESID 32 (Y): HA 3.882 3.882 4.770 -0.888 RESID 32 (Y): CA 58.010 58.010 55.303 2.707 RESID 32 (Y): CB 35.410 35.410 40.036 -4.626 RESID 32 (Y): H 6.367 6.367 6.722 -0.355 RESID 33 (L): HA 4.450 4.450 4.009 0.441 RESID 33 (L): CA 53.688 53.688 55.149 -1.461 RESID 33 (L): CB 42.778 42.778 42.018 0.760 RESID 34 (G): CA 45.810 45.810 45.398 0.413 RESID 34 (G): H 7.632 7.632 8.328 -0.696 RESID 35 (H): HA 3.705 3.705 4.983 -1.278 RESID 35 (H): CB 25.764 25.764 29.735 -3.971 RESID 35 (H): H 7.334 7.334 8.448 -1.114 RESID 36 (P): HA 3.874 3.874 4.594 -0.720 RESID 36 (P): CA 64.072 64.072 63.486 0.586 RESID 37 (T): HA 4.356 4.356 4.454 -0.098 RESID 37 (T): CB 69.525 69.525 69.286 0.239 RESID 37 (T): H 8.185 8.185 8.214 -0.029 RESID 38 (C): HA 5.026 5.026 4.919 0.107 RESID 38 (C): CA 57.050 57.050 58.792 -1.742 RESID 38 (C): CB 34.921 34.921 28.245 6.676 RESID 38 (C): H 9.046 9.046 9.161 -0.115 RESID 39 (T): HA 4.277 4.277 4.634 -0.357 RESID 39 (T): CB 70.474 70.474 70.424 0.050 RESID 39 (T): H 9.272 9.272 9.048 0.224 RESID 40 (C): HA 5.467 5.467 4.464 1.003 RESID 40 (C): CA 52.065 52.065 57.701 -5.636 RESID 40 (C): CB 35.086 35.086 28.888 6.198 RESID 40 (C): H 8.658 8.658 8.804 -0.146 RESID 41 (S): HA 4.771 4.771 4.975 -0.204 RESID 41 (S): CB 66.158 66.158 64.498 1.660 RESID 41 (S): H 8.680 8.680 8.503 0.177 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.317 ----- -0.403 RESID 4 (C): ----- -0.430 ----- ----- 9.035 -0.200 RESID 5 (P): ----- 0.258 ----- -0.679 2.937 ----- RESID 6 (G): ----- ----- ----- 1.697 ----- 0.480 RESID 7 (D): ----- -0.003 ----- -0.199 -2.213 0.174 RESID 8 (A): ----- -0.351 ----- ----- -0.279 -0.225 RESID 9 (Y): ----- 0.252 ----- ----- -1.251 -0.431 RESID 10 (Q): ----- 0.073 ----- -0.399 -0.053 -0.921 RESID 11 (C): ----- 0.629 ----- -3.090 10.475 -0.622 RESID 12 (S): 0.813 -0.218 ----- ----- 0.279 0.323 RESID 13 (E): ----- 0.098 ----- -0.307 -0.175 0.161 RESID 14 (H): ----- 0.151 ----- -0.686 -2.262 0.151 RESID 15 (C): ----- 0.039 ----- -2.607 13.740 0.598 RESID 16 (R): ----- -0.438 ----- 1.316 0.428 -0.153 RESID 17 (A): ----- -0.013 ----- -0.212 -0.440 -0.087 RESID 18 (L): ----- 0.002 ----- ----- 0.394 0.273 RESID 20 (G): ----- ----- ----- 0.751 ----- 0.393 RESID 21 (G): ----- ----- ----- -0.285 ----- 0.577 RESID 22 (R): -1.870 0.112 ----- 0.606 0.998 -0.574 RESID 23 (T): ----- -0.060 ----- ----- 0.662 0.709 RESID 24 (G): ----- ----- ----- -0.041 ----- 0.070 RESID 25 (G): ----- ----- ----- 1.685 ----- 0.388 RESID 26 (Y): ----- -0.173 ----- ----- -2.669 0.003 RESID 27 (C): ----- -0.326 ----- -5.275 9.125 -0.042 RESID 28 (A): ----- -0.347 ----- 0.085 -1.403 0.061 RESID 29 (G): ----- ----- ----- 0.446 ----- 0.264 RESID 30 (P): ----- 0.331 ----- ----- -0.193 ----- RESID 31 (W): ----- 0.353 ----- ----- -1.258 1.002 RESID 32 (Y): ----- -0.888 ----- 2.707 -4.626 -0.355 RESID 33 (L): ----- 0.441 ----- -1.461 0.760 ----- RESID 34 (G): ----- ----- ----- 0.413 ----- -0.696 RESID 35 (H): ----- -1.278 ----- ----- -3.971 -1.114 RESID 36 (P): ----- -0.720 ----- 0.586 ----- ----- RESID 37 (T): ----- -0.098 ----- ----- 0.239 -0.029 RESID 38 (C): ----- 0.107 ----- -1.742 6.676 -0.115 RESID 39 (T): ----- -0.357 ----- ----- 0.050 0.224 RESID 40 (C): ----- 1.003 ----- -5.636 6.198 -0.146 RESID 41 (S): ----- -0.204 ----- ----- 1.660 0.177 DATA CS_STAT_INFO N RMS: 1.442 ppm Count: 2 Average Difference: 0.528 +/- 1.897 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 47 Average Difference: -0.009 +/- 0.443 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: 1.955 ppm Count: 26 Average Difference: 0.464 +/- 1.936 ppm DATA CS_STAT_INFO CB RMS: 4.550 ppm Count: 30 Average Difference: -1.461 +/- 4.382 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 35 Average Difference: -0.004 +/- 0.458 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.241 -0.270 RESID 2 (F): CA 59.042 59.042 58.679 0.363 RESID 2 (F): CB 37.320 37.320 36.705 0.615 RESID 2 (F): H 8.600 8.600 8.465 0.135 RESID 3 (G): CA 44.873 44.873 45.158 -0.285 RESID 3 (G): H 8.004 8.004 8.365 -0.361 RESID 4 (C): HA 4.773 4.773 5.196 -0.423 RESID 4 (C): CB 37.787 37.787 28.460 9.327 RESID 4 (C): H 7.575 7.575 7.707 -0.132 RESID 5 (P): HA 4.689 4.689 4.469 0.220 RESID 5 (P): CA 63.109 63.109 63.633 -0.524 RESID 5 (P): CB 35.383 35.383 32.551 2.832 RESID 6 (G): CA 46.594 46.594 44.829 1.765 RESID 6 (G): H 8.907 8.907 8.462 0.445 RESID 7 (D): HA 5.007 5.007 4.995 0.012 RESID 7 (D): CA 52.476 52.476 52.601 -0.125 RESID 7 (D): CB 40.265 40.265 42.565 -2.300 RESID 7 (D): H 8.466 8.466 8.296 0.170 RESID 8 (A): HA 3.997 3.997 4.408 -0.411 RESID 8 (A): CB 18.899 18.899 19.308 -0.409 RESID 8 (A): H 8.560 8.560 8.735 -0.175 RESID 9 (Y): HA 4.310 4.310 4.049 0.261 RESID 9 (Y): CB 37.479 37.479 38.828 -1.349 RESID 9 (Y): H 8.432 8.432 8.772 -0.340 RESID 10 (Q): HA 3.944 3.944 4.258 -0.314 RESID 10 (Q): CA 58.635 58.635 58.946 -0.311 RESID 10 (Q): CB 28.359 28.359 28.499 -0.140 RESID 10 (Q): H 7.861 7.861 9.069 -1.208 RESID 11 (C): HA 4.887 4.887 4.309 0.578 RESID 11 (C): CA 58.558 58.558 61.500 -2.942 RESID 11 (C): CB 35.874 35.874 25.411 10.463 RESID 11 (C): H 7.341 7.341 8.256 -0.915 RESID 12 (S): N 117.382 117.382 116.685 0.697 RESID 12 (S): HA 3.692 3.692 3.931 -0.239 RESID 12 (S): CB 62.945 62.945 62.670 0.274 RESID 12 (S): H 8.513 8.513 8.286 0.227 RESID 13 (E): HA 3.830 3.830 3.727 0.103 RESID 13 (E): CA 59.100 59.100 59.383 -0.283 RESID 13 (E): CB 29.300 29.300 29.476 -0.176 RESID 13 (E): H 8.199 8.199 8.048 0.151 RESID 14 (H): HA 4.267 4.267 4.023 0.244 RESID 14 (H): CA 58.635 58.635 59.161 -0.526 RESID 14 (H): CB 27.075 27.075 29.174 -2.099 RESID 14 (H): H 8.250 8.250 8.007 0.243 RESID 15 (C): HA 3.744 3.744 3.748 -0.004 RESID 15 (C): CA 59.908 59.908 62.628 -2.720 RESID 15 (C): CB 39.359 39.359 25.657 13.702 RESID 15 (C): H 8.419 8.419 7.869 0.550 RESID 16 (R): HA 3.595 3.595 4.043 -0.448 RESID 16 (R): CA 60.189 60.189 58.862 1.327 RESID 16 (R): CB 30.308 30.308 29.881 0.426 RESID 16 (R): H 8.081 8.081 8.321 -0.240 RESID 17 (A): HA 4.079 4.079 4.099 -0.020 RESID 17 (A): CA 54.160 54.160 54.392 -0.232 RESID 17 (A): CB 17.772 17.772 18.223 -0.451 RESID 17 (A): H 7.763 7.763 7.781 -0.018 RESID 18 (L): HA 4.007 4.007 4.007 0.000 RESID 18 (L): CB 42.373 42.373 42.065 0.308 RESID 18 (L): H 7.265 7.265 7.094 0.171 RESID 20 (G): CA 47.074 47.074 46.345 0.729 RESID 20 (G): H 9.107 9.107 8.692 0.415 RESID 21 (G): CA 44.531 44.531 44.767 -0.236 RESID 21 (G): H 8.671 8.671 8.119 0.552 RESID 22 (R): N 119.872 119.872 121.790 -1.918 RESID 22 (R): HA 3.993 3.993 3.892 0.101 RESID 22 (R): CA 56.615 56.615 55.795 0.820 RESID 22 (R): CB 30.724 30.724 29.698 1.026 RESID 22 (R): H 6.965 6.965 7.460 -0.495 RESID 23 (T): HA 4.277 4.277 4.292 -0.015 RESID 23 (T): CB 70.344 70.344 69.673 0.671 RESID 23 (T): H 8.837 8.837 8.243 0.594 RESID 24 (G): CA 45.157 45.157 45.181 -0.024 RESID 24 (G): H 7.354 7.354 7.188 0.166 RESID 25 (G): CA 46.801 46.801 45.096 1.704 RESID 25 (G): H 8.054 8.054 7.747 0.307 RESID 26 (Y): HA 4.774 4.774 4.952 -0.178 RESID 26 (Y): CB 39.721 39.721 42.143 -2.422 RESID 26 (Y): H 8.932 8.932 8.973 -0.041 RESID 27 (C): HA 5.188 5.188 5.645 -0.457 RESID 27 (C): CA 52.852 52.852 57.837 -4.985 RESID 27 (C): CB 37.300 37.300 29.275 8.025 RESID 27 (C): H 8.753 8.753 8.663 0.090 RESID 28 (A): HA 4.654 4.654 4.795 -0.141 RESID 28 (A): CA 50.603 50.603 50.324 0.279 RESID 28 (A): CB 20.758 20.758 22.117 -1.359 RESID 28 (A): H 9.122 9.122 9.149 -0.027 RESID 29 (G): CA 44.708 44.708 44.431 0.277 RESID 29 (G): H 8.548 8.548 8.348 0.200 RESID 30 (P): HA 4.348 4.348 4.140 0.208 RESID 30 (P): CB 31.840 31.840 31.978 -0.138 RESID 31 (W): HA 4.800 4.800 4.360 0.440 RESID 31 (W): CB 27.706 27.706 28.763 -1.057 RESID 31 (W): H 9.002 9.002 8.124 0.878 RESID 32 (Y): HA 3.882 3.882 4.762 -0.880 RESID 32 (Y): CA 58.010 58.010 55.276 2.734 RESID 32 (Y): CB 35.410 35.410 40.019 -4.609 RESID 32 (Y): H 6.367 6.367 6.773 -0.406 RESID 33 (L): HA 4.450 4.450 4.017 0.433 RESID 33 (L): CA 53.688 53.688 55.140 -1.452 RESID 33 (L): CB 42.778 42.778 42.087 0.692 RESID 34 (G): CA 45.810 45.810 45.306 0.505 RESID 34 (G): H 7.632 7.632 8.335 -0.703 RESID 35 (H): HA 3.705 3.705 4.978 -1.273 RESID 35 (H): CB 25.764 25.764 30.014 -4.250 RESID 35 (H): H 7.334 7.334 8.364 -1.030 RESID 36 (P): HA 3.874 3.874 4.566 -0.692 RESID 36 (P): CA 64.072 64.072 63.582 0.490 RESID 37 (T): HA 4.356 4.356 4.447 -0.091 RESID 37 (T): CB 69.525 69.525 69.290 0.235 RESID 37 (T): H 8.185 8.185 8.255 -0.070 RESID 38 (C): HA 5.026 5.026 4.877 0.149 RESID 38 (C): CA 57.050 57.050 58.960 -1.910 RESID 38 (C): CB 34.921 34.921 27.610 7.311 RESID 38 (C): H 9.046 9.046 9.136 -0.090 RESID 39 (T): HA 4.277 4.277 4.698 -0.421 RESID 39 (T): CB 70.474 70.474 71.450 -0.976 RESID 39 (T): H 9.272 9.272 9.224 0.048 RESID 40 (C): HA 5.467 5.467 4.609 0.858 RESID 40 (C): CA 52.065 52.065 57.902 -5.837 RESID 40 (C): CB 35.086 35.086 28.725 6.361 RESID 40 (C): H 8.658 8.658 8.926 -0.268 RESID 41 (S): HA 4.771 4.771 4.988 -0.217 RESID 41 (S): CB 66.158 66.158 64.333 1.825 RESID 41 (S): H 8.680 8.680 8.502 0.178 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.285 ----- -0.361 RESID 4 (C): ----- -0.423 ----- ----- 9.327 -0.132 RESID 5 (P): ----- 0.220 ----- -0.524 2.832 ----- RESID 6 (G): ----- ----- ----- 1.765 ----- 0.445 RESID 7 (D): ----- 0.012 ----- -0.125 -2.300 0.170 RESID 8 (A): ----- -0.411 ----- ----- -0.409 -0.175 RESID 9 (Y): ----- 0.261 ----- ----- -1.349 -0.340 RESID 10 (Q): ----- -0.314 ----- -0.311 -0.140 -1.208 RESID 11 (C): ----- 0.578 ----- -2.942 10.463 -0.915 RESID 12 (S): 0.697 -0.239 ----- ----- 0.274 0.227 RESID 13 (E): ----- 0.103 ----- -0.283 -0.176 0.151 RESID 14 (H): ----- 0.244 ----- -0.526 -2.099 0.243 RESID 15 (C): ----- -0.004 ----- -2.720 13.702 0.550 RESID 16 (R): ----- -0.448 ----- 1.327 0.426 -0.240 RESID 17 (A): ----- -0.020 ----- -0.232 -0.451 -0.018 RESID 18 (L): ----- 0.000 ----- ----- 0.308 0.171 RESID 20 (G): ----- ----- ----- 0.729 ----- 0.415 RESID 21 (G): ----- ----- ----- -0.236 ----- 0.552 RESID 22 (R): -1.918 0.101 ----- 0.820 1.026 -0.495 RESID 23 (T): ----- -0.015 ----- ----- 0.671 0.594 RESID 24 (G): ----- ----- ----- -0.024 ----- 0.166 RESID 25 (G): ----- ----- ----- 1.704 ----- 0.307 RESID 26 (Y): ----- -0.178 ----- ----- -2.422 -0.041 RESID 27 (C): ----- -0.457 ----- -4.985 8.025 0.090 RESID 28 (A): ----- -0.141 ----- 0.279 -1.359 -0.027 RESID 29 (G): ----- ----- ----- 0.277 ----- 0.200 RESID 30 (P): ----- 0.208 ----- ----- -0.138 ----- RESID 31 (W): ----- 0.440 ----- ----- -1.057 0.878 RESID 32 (Y): ----- -0.880 ----- 2.734 -4.609 -0.406 RESID 33 (L): ----- 0.433 ----- -1.452 0.692 ----- RESID 34 (G): ----- ----- ----- 0.505 ----- -0.703 RESID 35 (H): ----- -1.273 ----- ----- -4.250 -1.030 RESID 36 (P): ----- -0.692 ----- 0.490 ----- ----- RESID 37 (T): ----- -0.091 ----- ----- 0.235 -0.070 RESID 38 (C): ----- 0.149 ----- -1.910 7.311 -0.090 RESID 39 (T): ----- -0.421 ----- ----- -0.976 0.048 RESID 40 (C): ----- 0.858 ----- -5.837 6.361 -0.268 RESID 41 (S): ----- -0.217 ----- ----- 1.825 0.178 DATA CS_STAT_INFO N RMS: 1.443 ppm Count: 2 Average Difference: 0.610 +/- 1.849 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 47 Average Difference: 0.009 +/- 0.439 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: 1.950 ppm Count: 26 Average Difference: 0.438 +/- 1.938 ppm DATA CS_STAT_INFO CB RMS: 4.538 ppm Count: 30 Average Difference: -1.412 +/- 4.386 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 35 Average Difference: 0.029 +/- 0.460 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.013 -0.042 RESID 2 (F): CA 59.042 59.042 58.044 0.998 RESID 2 (F): CB 37.320 37.320 36.412 0.908 RESID 2 (F): H 8.600 8.600 8.093 0.507 RESID 3 (G): CA 44.873 44.873 45.169 -0.296 RESID 3 (G): H 8.004 8.004 8.277 -0.273 RESID 4 (C): HA 4.773 4.773 5.071 -0.298 RESID 4 (C): CB 37.787 37.787 27.898 9.889 RESID 4 (C): H 7.575 7.575 7.724 -0.149 RESID 5 (P): HA 4.689 4.689 4.397 0.292 RESID 5 (P): CA 63.109 63.109 63.950 -0.841 RESID 5 (P): CB 35.383 35.383 31.508 3.875 RESID 6 (G): CA 46.594 46.594 45.377 1.217 RESID 6 (G): H 8.907 8.907 8.260 0.647 RESID 7 (D): HA 5.007 5.007 4.953 0.054 RESID 7 (D): CA 52.476 52.476 52.561 -0.085 RESID 7 (D): CB 40.265 40.265 40.221 0.043 RESID 7 (D): H 8.466 8.466 8.071 0.395 RESID 8 (A): HA 3.997 3.997 4.171 -0.174 RESID 8 (A): CB 18.899 18.899 18.981 -0.082 RESID 8 (A): H 8.560 8.560 8.151 0.409 RESID 9 (Y): HA 4.310 4.310 4.075 0.235 RESID 9 (Y): CB 37.479 37.479 38.556 -1.077 RESID 9 (Y): H 8.432 8.432 8.157 0.275 RESID 10 (Q): HA 3.944 3.944 3.869 0.075 RESID 10 (Q): CA 58.635 58.635 59.051 -0.416 RESID 10 (Q): CB 28.359 28.359 28.514 -0.155 RESID 10 (Q): H 7.861 7.861 8.741 -0.880 RESID 11 (C): HA 4.887 4.887 4.263 0.624 RESID 11 (C): CA 58.558 58.558 61.835 -3.277 RESID 11 (C): CB 35.874 35.874 25.420 10.454 RESID 11 (C): H 7.341 7.341 7.845 -0.504 RESID 12 (S): N 117.382 117.382 116.561 0.821 RESID 12 (S): HA 3.692 3.692 3.929 -0.237 RESID 12 (S): CB 62.945 62.945 62.664 0.281 RESID 12 (S): H 8.513 8.513 8.075 0.438 RESID 13 (E): HA 3.830 3.830 3.725 0.105 RESID 13 (E): CA 59.100 59.100 59.308 -0.208 RESID 13 (E): CB 29.300 29.300 29.439 -0.140 RESID 13 (E): H 8.199 8.199 8.008 0.191 RESID 14 (H): HA 4.267 4.267 4.152 0.115 RESID 14 (H): CA 58.635 58.635 59.396 -0.761 RESID 14 (H): CB 27.075 27.075 29.477 -2.402 RESID 14 (H): H 8.250 8.250 8.251 -0.001 RESID 15 (C): HA 3.744 3.744 3.670 0.074 RESID 15 (C): CA 59.908 59.908 62.569 -2.661 RESID 15 (C): CB 39.359 39.359 25.624 13.735 RESID 15 (C): H 8.419 8.419 7.919 0.500 RESID 16 (R): HA 3.595 3.595 3.865 -0.270 RESID 16 (R): CA 60.189 60.189 58.905 1.284 RESID 16 (R): CB 30.308 30.308 29.844 0.464 RESID 16 (R): H 8.081 8.081 8.229 -0.148 RESID 17 (A): HA 4.079 4.079 4.101 -0.022 RESID 17 (A): CA 54.160 54.160 54.310 -0.150 RESID 17 (A): CB 17.772 17.772 18.243 -0.471 RESID 17 (A): H 7.763 7.763 7.872 -0.109 RESID 18 (L): HA 4.007 4.007 4.022 -0.015 RESID 18 (L): CB 42.373 42.373 42.020 0.353 RESID 18 (L): H 7.265 7.265 7.111 0.154 RESID 20 (G): CA 47.074 47.074 46.310 0.764 RESID 20 (G): H 9.107 9.107 8.716 0.391 RESID 21 (G): CA 44.531 44.531 44.773 -0.242 RESID 21 (G): H 8.671 8.671 8.072 0.599 RESID 22 (R): N 119.872 119.872 121.755 -1.883 RESID 22 (R): HA 3.993 3.993 3.782 0.211 RESID 22 (R): CA 56.615 56.615 56.081 0.534 RESID 22 (R): CB 30.724 30.724 29.706 1.018 RESID 22 (R): H 6.965 6.965 7.551 -0.586 RESID 23 (T): HA 4.277 4.277 4.277 -0.000 RESID 23 (T): CB 70.344 70.344 69.594 0.750 RESID 23 (T): H 8.837 8.837 8.149 0.688 RESID 24 (G): CA 45.157 45.157 45.199 -0.042 RESID 24 (G): H 7.354 7.354 7.290 0.064 RESID 25 (G): CA 46.801 46.801 45.099 1.702 RESID 25 (G): H 8.054 8.054 7.699 0.355 RESID 26 (Y): HA 4.774 4.774 4.965 -0.191 RESID 26 (Y): CB 39.721 39.721 42.515 -2.794 RESID 26 (Y): H 8.932 8.932 8.967 -0.035 RESID 27 (C): HA 5.188 5.188 5.608 -0.420 RESID 27 (C): CA 52.852 52.852 57.958 -5.106 RESID 27 (C): CB 37.300 37.300 28.664 8.636 RESID 27 (C): H 8.753 8.753 8.723 0.030 RESID 28 (A): HA 4.654 4.654 4.915 -0.261 RESID 28 (A): CA 50.603 50.603 50.465 0.139 RESID 28 (A): CB 20.758 20.758 22.050 -1.292 RESID 28 (A): H 9.122 9.122 9.133 -0.011 RESID 29 (G): CA 44.708 44.708 44.430 0.278 RESID 29 (G): H 8.548 8.548 8.308 0.240 RESID 30 (P): HA 4.348 4.348 4.061 0.287 RESID 30 (P): CB 31.840 31.840 31.791 0.049 RESID 31 (W): HA 4.800 4.800 4.439 0.361 RESID 31 (W): CB 27.706 27.706 28.887 -1.181 RESID 31 (W): H 9.002 9.002 7.704 1.298 RESID 32 (Y): HA 3.882 3.882 4.707 -0.825 RESID 32 (Y): CA 58.010 58.010 56.170 1.840 RESID 32 (Y): CB 35.410 35.410 39.374 -3.964 RESID 32 (Y): H 6.367 6.367 7.040 -0.673 RESID 33 (L): HA 4.450 4.450 3.997 0.453 RESID 33 (L): CA 53.688 53.688 55.072 -1.384 RESID 33 (L): CB 42.778 42.778 42.135 0.643 RESID 34 (G): CA 45.810 45.810 45.418 0.392 RESID 34 (G): H 7.632 7.632 8.355 -0.723 RESID 35 (H): HA 3.705 3.705 4.957 -1.252 RESID 35 (H): CB 25.764 25.764 29.821 -4.057 RESID 35 (H): H 7.334 7.334 8.267 -0.933 RESID 36 (P): HA 3.874 3.874 4.356 -0.482 RESID 36 (P): CA 64.072 64.072 63.712 0.360 RESID 37 (T): HA 4.356 4.356 4.511 -0.155 RESID 37 (T): CB 69.525 69.525 69.410 0.115 RESID 37 (T): H 8.185 8.185 8.307 -0.122 RESID 38 (C): HA 5.026 5.026 4.948 0.078 RESID 38 (C): CA 57.050 57.050 58.852 -1.802 RESID 38 (C): CB 34.921 34.921 28.236 6.685 RESID 38 (C): H 9.046 9.046 9.185 -0.139 RESID 39 (T): HA 4.277 4.277 4.636 -0.359 RESID 39 (T): CB 70.474 70.474 70.522 -0.049 RESID 39 (T): H 9.272 9.272 9.077 0.195 RESID 40 (C): HA 5.467 5.467 4.561 0.906 RESID 40 (C): CA 52.065 52.065 57.735 -5.670 RESID 40 (C): CB 35.086 35.086 28.705 6.381 RESID 40 (C): H 8.658 8.658 8.777 -0.119 RESID 41 (S): HA 4.771 4.771 4.968 -0.197 RESID 41 (S): CB 66.158 66.158 64.354 1.804 RESID 41 (S): H 8.680 8.680 8.438 0.242 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.296 ----- -0.273 RESID 4 (C): ----- -0.298 ----- ----- 9.889 -0.149 RESID 5 (P): ----- 0.292 ----- -0.841 3.875 ----- RESID 6 (G): ----- ----- ----- 1.217 ----- 0.647 RESID 7 (D): ----- 0.054 ----- -0.085 0.043 0.395 RESID 8 (A): ----- -0.174 ----- ----- -0.082 0.409 RESID 9 (Y): ----- 0.235 ----- ----- -1.077 0.275 RESID 10 (Q): ----- 0.075 ----- -0.416 -0.155 -0.880 RESID 11 (C): ----- 0.624 ----- -3.277 10.454 -0.504 RESID 12 (S): 0.821 -0.237 ----- ----- 0.281 0.438 RESID 13 (E): ----- 0.105 ----- -0.208 -0.140 0.191 RESID 14 (H): ----- 0.115 ----- -0.761 -2.402 -0.001 RESID 15 (C): ----- 0.074 ----- -2.661 13.735 0.500 RESID 16 (R): ----- -0.270 ----- 1.284 0.464 -0.148 RESID 17 (A): ----- -0.022 ----- -0.150 -0.471 -0.109 RESID 18 (L): ----- -0.015 ----- ----- 0.353 0.154 RESID 20 (G): ----- ----- ----- 0.764 ----- 0.391 RESID 21 (G): ----- ----- ----- -0.242 ----- 0.599 RESID 22 (R): -1.883 0.211 ----- 0.534 1.018 -0.586 RESID 23 (T): ----- -0.000 ----- ----- 0.750 0.688 RESID 24 (G): ----- ----- ----- -0.042 ----- 0.064 RESID 25 (G): ----- ----- ----- 1.702 ----- 0.355 RESID 26 (Y): ----- -0.191 ----- ----- -2.794 -0.035 RESID 27 (C): ----- -0.420 ----- -5.106 8.636 0.030 RESID 28 (A): ----- -0.261 ----- 0.139 -1.292 -0.011 RESID 29 (G): ----- ----- ----- 0.278 ----- 0.240 RESID 30 (P): ----- 0.287 ----- ----- 0.049 ----- RESID 31 (W): ----- 0.361 ----- ----- -1.181 1.298 RESID 32 (Y): ----- -0.825 ----- 1.840 -3.964 -0.673 RESID 33 (L): ----- 0.453 ----- -1.384 0.643 ----- RESID 34 (G): ----- ----- ----- 0.392 ----- -0.723 RESID 35 (H): ----- -1.252 ----- ----- -4.057 -0.933 RESID 36 (P): ----- -0.482 ----- 0.360 ----- ----- RESID 37 (T): ----- -0.155 ----- ----- 0.115 -0.122 RESID 38 (C): ----- 0.078 ----- -1.802 6.685 -0.139 RESID 39 (T): ----- -0.359 ----- ----- -0.049 0.195 RESID 40 (C): ----- 0.906 ----- -5.670 6.381 -0.119 RESID 41 (S): ----- -0.197 ----- ----- 1.804 0.242 DATA CS_STAT_INFO N RMS: 1.453 ppm Count: 2 Average Difference: 0.531 +/- 1.912 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 47 Average Difference: -0.047 +/- 0.420 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: 1.907 ppm Count: 26 Average Difference: 0.517 +/- 1.872 ppm DATA CS_STAT_INFO CB RMS: 4.573 ppm Count: 30 Average Difference: -1.614 +/- 4.352 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 35 Average Difference: -0.063 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.205 -0.234 RESID 2 (F): CA 59.042 59.042 58.424 0.618 RESID 2 (F): CB 37.320 37.320 36.272 1.048 RESID 2 (F): H 8.600 8.600 8.389 0.211 RESID 3 (G): CA 44.873 44.873 45.191 -0.317 RESID 3 (G): H 8.004 8.004 8.388 -0.384 RESID 4 (C): HA 4.773 4.773 5.196 -0.423 RESID 4 (C): CB 37.787 37.787 28.586 9.201 RESID 4 (C): H 7.575 7.575 7.750 -0.175 RESID 5 (P): HA 4.689 4.689 4.456 0.233 RESID 5 (P): CA 63.109 63.109 63.705 -0.596 RESID 5 (P): CB 35.383 35.383 32.519 2.864 RESID 6 (G): CA 46.594 46.594 44.846 1.748 RESID 6 (G): H 8.907 8.907 8.457 0.450 RESID 7 (D): HA 5.007 5.007 5.006 0.001 RESID 7 (D): CA 52.476 52.476 52.589 -0.112 RESID 7 (D): CB 40.265 40.265 42.394 -2.129 RESID 7 (D): H 8.466 8.466 8.278 0.188 RESID 8 (A): HA 3.997 3.997 4.387 -0.390 RESID 8 (A): CB 18.899 18.899 19.221 -0.322 RESID 8 (A): H 8.560 8.560 8.785 -0.225 RESID 9 (Y): HA 4.310 4.310 4.030 0.280 RESID 9 (Y): CB 37.479 37.479 38.830 -1.351 RESID 9 (Y): H 8.432 8.432 8.875 -0.443 RESID 10 (Q): HA 3.944 3.944 4.190 -0.246 RESID 10 (Q): CA 58.635 58.635 58.989 -0.354 RESID 10 (Q): CB 28.359 28.359 28.474 -0.115 RESID 10 (Q): H 7.861 7.861 8.979 -1.118 RESID 11 (C): HA 4.887 4.887 4.300 0.587 RESID 11 (C): CA 58.558 58.558 61.691 -3.133 RESID 11 (C): CB 35.874 35.874 25.395 10.479 RESID 11 (C): H 7.341 7.341 8.134 -0.793 RESID 12 (S): N 117.382 117.382 116.602 0.780 RESID 12 (S): HA 3.692 3.692 3.914 -0.222 RESID 12 (S): CB 62.945 62.945 62.659 0.286 RESID 12 (S): H 8.513 8.513 8.252 0.261 RESID 13 (E): HA 3.830 3.830 3.739 0.091 RESID 13 (E): CA 59.100 59.100 59.369 -0.269 RESID 13 (E): CB 29.300 29.300 29.508 -0.208 RESID 13 (E): H 8.199 8.199 8.067 0.132 RESID 14 (H): HA 4.267 4.267 4.131 0.136 RESID 14 (H): CA 58.635 58.635 59.315 -0.680 RESID 14 (H): CB 27.075 27.075 29.305 -2.230 RESID 14 (H): H 8.250 8.250 8.180 0.070 RESID 15 (C): HA 3.744 3.744 3.582 0.162 RESID 15 (C): CA 59.908 59.908 62.481 -2.573 RESID 15 (C): CB 39.359 39.359 25.567 13.792 RESID 15 (C): H 8.419 8.419 7.863 0.556 RESID 16 (R): HA 3.595 3.595 4.039 -0.444 RESID 16 (R): CA 60.189 60.189 58.825 1.364 RESID 16 (R): CB 30.308 30.308 29.884 0.424 RESID 16 (R): H 8.081 8.081 8.305 -0.224 RESID 17 (A): HA 4.079 4.079 4.096 -0.017 RESID 17 (A): CA 54.160 54.160 54.364 -0.204 RESID 17 (A): CB 17.772 17.772 18.219 -0.447 RESID 17 (A): H 7.763 7.763 7.876 -0.113 RESID 18 (L): HA 4.007 4.007 4.027 -0.020 RESID 18 (L): CB 42.373 42.373 42.044 0.329 RESID 18 (L): H 7.265 7.265 7.045 0.220 RESID 20 (G): CA 47.074 47.074 46.377 0.697 RESID 20 (G): H 9.107 9.107 8.702 0.405 RESID 21 (G): CA 44.531 44.531 44.798 -0.267 RESID 21 (G): H 8.671 8.671 8.104 0.567 RESID 22 (R): N 119.872 119.872 121.551 -1.679 RESID 22 (R): HA 3.993 3.993 3.875 0.118 RESID 22 (R): CA 56.615 56.615 55.975 0.640 RESID 22 (R): CB 30.724 30.724 29.804 0.920 RESID 22 (R): H 6.965 6.965 7.541 -0.576 RESID 23 (T): HA 4.277 4.277 4.395 -0.118 RESID 23 (T): CB 70.344 70.344 69.859 0.485 RESID 23 (T): H 8.837 8.837 8.263 0.574 RESID 24 (G): CA 45.157 45.157 45.170 -0.013 RESID 24 (G): H 7.354 7.354 7.236 0.118 RESID 25 (G): CA 46.801 46.801 45.112 1.689 RESID 25 (G): H 8.054 8.054 7.678 0.376 RESID 26 (Y): HA 4.774 4.774 4.945 -0.171 RESID 26 (Y): CB 39.721 39.721 42.399 -2.678 RESID 26 (Y): H 8.932 8.932 8.956 -0.024 RESID 27 (C): HA 5.188 5.188 5.593 -0.405 RESID 27 (C): CA 52.852 52.852 57.958 -5.106 RESID 27 (C): CB 37.300 37.300 28.779 8.521 RESID 27 (C): H 8.753 8.753 8.757 -0.004 RESID 28 (A): HA 4.654 4.654 4.905 -0.251 RESID 28 (A): CA 50.603 50.603 50.518 0.085 RESID 28 (A): CB 20.758 20.758 22.089 -1.331 RESID 28 (A): H 9.122 9.122 9.156 -0.034 RESID 29 (G): CA 44.708 44.708 44.401 0.307 RESID 29 (G): H 8.548 8.548 8.317 0.231 RESID 30 (P): HA 4.348 4.348 3.963 0.385 RESID 30 (P): CB 31.840 31.840 31.995 -0.155 RESID 31 (W): HA 4.800 4.800 4.522 0.278 RESID 31 (W): CB 27.706 27.706 29.081 -1.375 RESID 31 (W): H 9.002 9.002 7.563 1.439 RESID 32 (Y): HA 3.882 3.882 4.691 -0.809 RESID 32 (Y): CA 58.010 58.010 56.166 1.845 RESID 32 (Y): CB 35.410 35.410 39.330 -3.920 RESID 32 (Y): H 6.367 6.367 7.019 -0.652 RESID 33 (L): HA 4.450 4.450 3.996 0.454 RESID 33 (L): CA 53.688 53.688 55.122 -1.434 RESID 33 (L): CB 42.778 42.778 42.057 0.721 RESID 34 (G): CA 45.810 45.810 45.407 0.403 RESID 34 (G): H 7.632 7.632 8.331 -0.699 RESID 35 (H): HA 3.705 3.705 4.964 -1.259 RESID 35 (H): CB 25.764 25.764 29.889 -4.125 RESID 35 (H): H 7.334 7.334 8.338 -1.004 RESID 36 (P): HA 3.874 3.874 4.530 -0.656 RESID 36 (P): CA 64.072 64.072 63.593 0.478 RESID 37 (T): HA 4.356 4.356 4.485 -0.129 RESID 37 (T): CB 69.525 69.525 69.280 0.245 RESID 37 (T): H 8.185 8.185 8.256 -0.071 RESID 38 (C): HA 5.026 5.026 4.895 0.131 RESID 38 (C): CA 57.050 57.050 58.837 -1.787 RESID 38 (C): CB 34.921 34.921 28.332 6.589 RESID 38 (C): H 9.046 9.046 9.163 -0.117 RESID 39 (T): HA 4.277 4.277 4.645 -0.368 RESID 39 (T): CB 70.474 70.474 70.431 0.043 RESID 39 (T): H 9.272 9.272 9.089 0.183 RESID 40 (C): HA 5.467 5.467 4.554 0.913 RESID 40 (C): CA 52.065 52.065 57.673 -5.608 RESID 40 (C): CB 35.086 35.086 28.854 6.232 RESID 40 (C): H 8.658 8.658 8.811 -0.153 RESID 41 (S): HA 4.771 4.771 4.990 -0.219 RESID 41 (S): CB 66.158 66.158 64.432 1.726 RESID 41 (S): H 8.680 8.680 8.523 0.157 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.317 ----- -0.384 RESID 4 (C): ----- -0.423 ----- ----- 9.201 -0.175 RESID 5 (P): ----- 0.233 ----- -0.596 2.864 ----- RESID 6 (G): ----- ----- ----- 1.748 ----- 0.450 RESID 7 (D): ----- 0.001 ----- -0.112 -2.129 0.188 RESID 8 (A): ----- -0.390 ----- ----- -0.322 -0.225 RESID 9 (Y): ----- 0.280 ----- ----- -1.351 -0.443 RESID 10 (Q): ----- -0.246 ----- -0.354 -0.115 -1.118 RESID 11 (C): ----- 0.587 ----- -3.133 10.479 -0.793 RESID 12 (S): 0.780 -0.222 ----- ----- 0.286 0.261 RESID 13 (E): ----- 0.091 ----- -0.269 -0.208 0.132 RESID 14 (H): ----- 0.136 ----- -0.680 -2.230 0.070 RESID 15 (C): ----- 0.162 ----- -2.573 13.792 0.556 RESID 16 (R): ----- -0.444 ----- 1.364 0.424 -0.224 RESID 17 (A): ----- -0.017 ----- -0.204 -0.447 -0.113 RESID 18 (L): ----- -0.020 ----- ----- 0.329 0.220 RESID 20 (G): ----- ----- ----- 0.697 ----- 0.405 RESID 21 (G): ----- ----- ----- -0.267 ----- 0.567 RESID 22 (R): -1.679 0.118 ----- 0.640 0.920 -0.576 RESID 23 (T): ----- -0.118 ----- ----- 0.485 0.574 RESID 24 (G): ----- ----- ----- -0.013 ----- 0.118 RESID 25 (G): ----- ----- ----- 1.689 ----- 0.376 RESID 26 (Y): ----- -0.171 ----- ----- -2.678 -0.024 RESID 27 (C): ----- -0.405 ----- -5.106 8.521 -0.004 RESID 28 (A): ----- -0.251 ----- 0.085 -1.331 -0.034 RESID 29 (G): ----- ----- ----- 0.307 ----- 0.231 RESID 30 (P): ----- 0.385 ----- ----- -0.155 ----- RESID 31 (W): ----- 0.278 ----- ----- -1.375 1.439 RESID 32 (Y): ----- -0.809 ----- 1.845 -3.920 -0.652 RESID 33 (L): ----- 0.454 ----- -1.434 0.721 ----- RESID 34 (G): ----- ----- ----- 0.403 ----- -0.699 RESID 35 (H): ----- -1.259 ----- ----- -4.125 -1.004 RESID 36 (P): ----- -0.656 ----- 0.478 ----- ----- RESID 37 (T): ----- -0.129 ----- ----- 0.245 -0.071 RESID 38 (C): ----- 0.131 ----- -1.787 6.589 -0.117 RESID 39 (T): ----- -0.368 ----- ----- 0.043 0.183 RESID 40 (C): ----- 0.913 ----- -5.608 6.232 -0.153 RESID 41 (S): ----- -0.219 ----- ----- 1.726 0.157 DATA CS_STAT_INFO N RMS: 1.309 ppm Count: 2 Average Difference: 0.449 +/- 1.739 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 47 Average Difference: -0.005 +/- 0.432 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: 1.895 ppm Count: 26 Average Difference: 0.484 +/- 1.869 ppm DATA CS_STAT_INFO CB RMS: 4.505 ppm Count: 30 Average Difference: -1.451 +/- 4.338 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 35 Average Difference: 0.019 +/- 0.501 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.084 -0.113 RESID 2 (F): CA 59.042 59.042 58.026 1.016 RESID 2 (F): CB 37.320 37.320 36.232 1.088 RESID 2 (F): H 8.600 8.600 8.120 0.480 RESID 3 (G): CA 44.873 44.873 45.313 -0.440 RESID 3 (G): H 8.004 8.004 8.312 -0.308 RESID 4 (C): HA 4.773 4.773 5.217 -0.444 RESID 4 (C): CB 37.787 37.787 28.803 8.984 RESID 4 (C): H 7.575 7.575 7.804 -0.229 RESID 5 (P): HA 4.689 4.689 4.458 0.231 RESID 5 (P): CA 63.109 63.109 63.723 -0.614 RESID 5 (P): CB 35.383 35.383 32.536 2.847 RESID 6 (G): CA 46.594 46.594 44.928 1.666 RESID 6 (G): H 8.907 8.907 8.441 0.466 RESID 7 (D): HA 5.007 5.007 5.027 -0.020 RESID 7 (D): CA 52.476 52.476 52.634 -0.158 RESID 7 (D): CB 40.265 40.265 42.437 -2.171 RESID 7 (D): H 8.466 8.466 8.329 0.137 RESID 8 (A): HA 3.997 3.997 4.281 -0.284 RESID 8 (A): CB 18.899 18.899 19.077 -0.178 RESID 8 (A): H 8.560 8.560 8.832 -0.272 RESID 9 (Y): HA 4.310 4.310 4.065 0.245 RESID 9 (Y): CB 37.479 37.479 38.686 -1.207 RESID 9 (Y): H 8.432 8.432 8.786 -0.354 RESID 10 (Q): HA 3.944 3.944 4.011 -0.067 RESID 10 (Q): CA 58.635 58.635 58.984 -0.350 RESID 10 (Q): CB 28.359 28.359 28.449 -0.090 RESID 10 (Q): H 7.861 7.861 8.817 -0.956 RESID 11 (C): HA 4.887 4.887 4.337 0.550 RESID 11 (C): CA 58.558 58.558 61.660 -3.102 RESID 11 (C): CB 35.874 35.874 25.439 10.435 RESID 11 (C): H 7.341 7.341 7.917 -0.576 RESID 12 (S): N 117.382 117.382 116.692 0.690 RESID 12 (S): HA 3.692 3.692 3.929 -0.237 RESID 12 (S): CB 62.945 62.945 62.697 0.248 RESID 12 (S): H 8.513 8.513 8.257 0.256 RESID 13 (E): HA 3.830 3.830 3.732 0.098 RESID 13 (E): CA 59.100 59.100 59.461 -0.361 RESID 13 (E): CB 29.300 29.300 29.480 -0.180 RESID 13 (E): H 8.199 8.199 8.007 0.192 RESID 14 (H): HA 4.267 4.267 4.135 0.132 RESID 14 (H): CA 58.635 58.635 59.290 -0.655 RESID 14 (H): CB 27.075 27.075 29.385 -2.310 RESID 14 (H): H 8.250 8.250 8.102 0.148 RESID 15 (C): HA 3.744 3.744 3.611 0.134 RESID 15 (C): CA 59.908 59.908 62.522 -2.614 RESID 15 (C): CB 39.359 39.359 25.598 13.761 RESID 15 (C): H 8.419 8.419 7.933 0.486 RESID 16 (R): HA 3.595 3.595 3.896 -0.301 RESID 16 (R): CA 60.189 60.189 58.865 1.324 RESID 16 (R): CB 30.308 30.308 29.882 0.426 RESID 16 (R): H 8.081 8.081 8.212 -0.131 RESID 17 (A): HA 4.079 4.079 4.101 -0.022 RESID 17 (A): CA 54.160 54.160 54.330 -0.170 RESID 17 (A): CB 17.772 17.772 18.233 -0.461 RESID 17 (A): H 7.763 7.763 7.841 -0.078 RESID 18 (L): HA 4.007 4.007 4.032 -0.025 RESID 18 (L): CB 42.373 42.373 42.057 0.316 RESID 18 (L): H 7.265 7.265 7.095 0.170 RESID 20 (G): CA 47.074 47.074 46.256 0.818 RESID 20 (G): H 9.107 9.107 8.701 0.406 RESID 21 (G): CA 44.531 44.531 44.813 -0.282 RESID 21 (G): H 8.671 8.671 8.099 0.572 RESID 22 (R): N 119.872 119.872 121.592 -1.720 RESID 22 (R): HA 3.993 3.993 3.947 0.046 RESID 22 (R): CA 56.615 56.615 55.915 0.700 RESID 22 (R): CB 30.724 30.724 29.816 0.908 RESID 22 (R): H 6.965 6.965 7.513 -0.548 RESID 23 (T): HA 4.277 4.277 4.328 -0.051 RESID 23 (T): CB 70.344 70.344 69.689 0.655 RESID 23 (T): H 8.837 8.837 8.187 0.650 RESID 24 (G): CA 45.157 45.157 45.185 -0.028 RESID 24 (G): H 7.354 7.354 7.250 0.103 RESID 25 (G): CA 46.801 46.801 45.076 1.725 RESID 25 (G): H 8.054 8.054 7.752 0.302 RESID 26 (Y): HA 4.774 4.774 4.961 -0.187 RESID 26 (Y): CB 39.721 39.721 42.242 -2.522 RESID 26 (Y): H 8.932 8.932 8.921 0.011 RESID 27 (C): HA 5.188 5.188 5.637 -0.449 RESID 27 (C): CA 52.852 52.852 57.822 -4.970 RESID 27 (C): CB 37.300 37.300 29.272 8.028 RESID 27 (C): H 8.753 8.753 8.664 0.089 RESID 28 (A): HA 4.654 4.654 4.923 -0.269 RESID 28 (A): CA 50.603 50.603 50.354 0.249 RESID 28 (A): CB 20.758 20.758 22.140 -1.382 RESID 28 (A): H 9.122 9.122 9.177 -0.055 RESID 29 (G): CA 44.708 44.708 44.380 0.327 RESID 29 (G): H 8.548 8.548 8.311 0.237 RESID 30 (P): HA 4.348 4.348 4.120 0.228 RESID 30 (P): CB 31.840 31.840 32.102 -0.262 RESID 31 (W): HA 4.800 4.800 4.539 0.261 RESID 31 (W): CB 27.706 27.706 29.265 -1.559 RESID 31 (W): H 9.002 9.002 7.927 1.075 RESID 32 (Y): HA 3.882 3.882 4.677 -0.795 RESID 32 (Y): CA 58.010 58.010 56.158 1.852 RESID 32 (Y): CB 35.410 35.410 39.300 -3.890 RESID 32 (Y): H 6.367 6.367 7.073 -0.706 RESID 33 (L): HA 4.450 4.450 4.002 0.448 RESID 33 (L): CA 53.688 53.688 55.148 -1.460 RESID 33 (L): CB 42.778 42.778 42.108 0.670 RESID 34 (G): CA 45.810 45.810 45.373 0.437 RESID 34 (G): H 7.632 7.632 8.330 -0.698 RESID 35 (H): HA 3.705 3.705 4.968 -1.263 RESID 35 (H): CB 25.764 25.764 29.898 -4.133 RESID 35 (H): H 7.334 7.334 8.350 -1.016 RESID 36 (P): HA 3.874 3.874 4.582 -0.708 RESID 36 (P): CA 64.072 64.072 63.514 0.558 RESID 37 (T): HA 4.356 4.356 4.486 -0.130 RESID 37 (T): CB 69.525 69.525 69.313 0.212 RESID 37 (T): H 8.185 8.185 8.285 -0.100 RESID 38 (C): HA 5.026 5.026 4.967 0.059 RESID 38 (C): CA 57.050 57.050 58.757 -1.707 RESID 38 (C): CB 34.921 34.921 28.172 6.749 RESID 38 (C): H 9.046 9.046 9.184 -0.138 RESID 39 (T): HA 4.277 4.277 4.632 -0.355 RESID 39 (T): CB 70.474 70.474 70.317 0.157 RESID 39 (T): H 9.272 9.272 9.084 0.188 RESID 40 (C): HA 5.467 5.467 4.536 0.931 RESID 40 (C): CA 52.065 52.065 57.640 -5.575 RESID 40 (C): CB 35.086 35.086 28.740 6.346 RESID 40 (C): H 8.658 8.658 8.778 -0.120 RESID 41 (S): HA 4.771 4.771 4.925 -0.154 RESID 41 (S): CB 66.158 66.158 64.202 1.956 RESID 41 (S): H 8.680 8.680 8.347 0.333 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.440 ----- -0.308 RESID 4 (C): ----- -0.444 ----- ----- 8.984 -0.229 RESID 5 (P): ----- 0.231 ----- -0.614 2.847 ----- RESID 6 (G): ----- ----- ----- 1.666 ----- 0.466 RESID 7 (D): ----- -0.020 ----- -0.158 -2.171 0.137 RESID 8 (A): ----- -0.284 ----- ----- -0.178 -0.272 RESID 9 (Y): ----- 0.245 ----- ----- -1.207 -0.354 RESID 10 (Q): ----- -0.067 ----- -0.350 -0.090 -0.956 RESID 11 (C): ----- 0.550 ----- -3.102 10.435 -0.576 RESID 12 (S): 0.690 -0.237 ----- ----- 0.248 0.256 RESID 13 (E): ----- 0.098 ----- -0.361 -0.180 0.192 RESID 14 (H): ----- 0.132 ----- -0.655 -2.310 0.148 RESID 15 (C): ----- 0.134 ----- -2.614 13.761 0.486 RESID 16 (R): ----- -0.301 ----- 1.324 0.426 -0.131 RESID 17 (A): ----- -0.022 ----- -0.170 -0.461 -0.078 RESID 18 (L): ----- -0.025 ----- ----- 0.316 0.170 RESID 20 (G): ----- ----- ----- 0.818 ----- 0.406 RESID 21 (G): ----- ----- ----- -0.282 ----- 0.572 RESID 22 (R): -1.720 0.046 ----- 0.700 0.908 -0.548 RESID 23 (T): ----- -0.051 ----- ----- 0.655 0.650 RESID 24 (G): ----- ----- ----- -0.028 ----- 0.103 RESID 25 (G): ----- ----- ----- 1.725 ----- 0.302 RESID 26 (Y): ----- -0.187 ----- ----- -2.522 0.011 RESID 27 (C): ----- -0.449 ----- -4.970 8.028 0.089 RESID 28 (A): ----- -0.269 ----- 0.249 -1.382 -0.055 RESID 29 (G): ----- ----- ----- 0.327 ----- 0.237 RESID 30 (P): ----- 0.228 ----- ----- -0.262 ----- RESID 31 (W): ----- 0.261 ----- ----- -1.559 1.075 RESID 32 (Y): ----- -0.795 ----- 1.852 -3.890 -0.706 RESID 33 (L): ----- 0.448 ----- -1.460 0.670 ----- RESID 34 (G): ----- ----- ----- 0.437 ----- -0.698 RESID 35 (H): ----- -1.263 ----- ----- -4.133 -1.016 RESID 36 (P): ----- -0.708 ----- 0.558 ----- ----- RESID 37 (T): ----- -0.130 ----- ----- 0.212 -0.100 RESID 38 (C): ----- 0.059 ----- -1.707 6.749 -0.138 RESID 39 (T): ----- -0.355 ----- ----- 0.157 0.188 RESID 40 (C): ----- 0.931 ----- -5.575 6.346 -0.120 RESID 41 (S): ----- -0.154 ----- ----- 1.956 0.333 DATA CS_STAT_INFO N RMS: 1.310 ppm Count: 2 Average Difference: 0.515 +/- 1.704 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 47 Average Difference: -0.006 +/- 0.427 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: 1.886 ppm Count: 26 Average Difference: 0.454 +/- 1.867 ppm DATA CS_STAT_INFO CB RMS: 4.469 ppm Count: 30 Average Difference: -1.448 +/- 4.301 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 35 Average Difference: -0.000 +/- 0.461 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.005 -0.034 RESID 2 (F): CA 59.042 59.042 58.132 0.910 RESID 2 (F): CB 37.320 37.320 36.516 0.804 RESID 2 (F): H 8.600 8.600 8.122 0.478 RESID 3 (G): CA 44.873 44.873 45.236 -0.363 RESID 3 (G): H 8.004 8.004 8.279 -0.275 RESID 4 (C): HA 4.773 4.773 5.177 -0.404 RESID 4 (C): CB 37.787 37.787 28.469 9.318 RESID 4 (C): H 7.575 7.575 7.780 -0.205 RESID 5 (P): HA 4.689 4.689 4.433 0.256 RESID 5 (P): CA 63.109 63.109 63.690 -0.581 RESID 5 (P): CB 35.383 35.383 32.245 3.138 RESID 6 (G): CA 46.594 46.594 44.992 1.602 RESID 6 (G): H 8.907 8.907 8.137 0.770 RESID 7 (D): HA 5.007 5.007 5.001 0.006 RESID 7 (D): CA 52.476 52.476 52.398 0.078 RESID 7 (D): CB 40.265 40.265 40.463 -0.198 RESID 7 (D): H 8.466 8.466 8.216 0.250 RESID 8 (A): HA 3.997 3.997 4.184 -0.187 RESID 8 (A): CB 18.899 18.899 19.041 -0.142 RESID 8 (A): H 8.560 8.560 8.357 0.203 RESID 9 (Y): HA 4.310 4.310 4.059 0.251 RESID 9 (Y): CB 37.479 37.479 38.510 -1.031 RESID 9 (Y): H 8.432 8.432 8.199 0.233 RESID 10 (Q): HA 3.944 3.944 3.820 0.124 RESID 10 (Q): CA 58.635 58.635 59.009 -0.374 RESID 10 (Q): CB 28.359 28.359 28.459 -0.100 RESID 10 (Q): H 7.861 7.861 8.690 -0.829 RESID 11 (C): HA 4.887 4.887 4.315 0.572 RESID 11 (C): CA 58.558 58.558 61.771 -3.213 RESID 11 (C): CB 35.874 35.874 25.423 10.451 RESID 11 (C): H 7.341 7.341 7.761 -0.420 RESID 12 (S): N 117.382 117.382 116.502 0.880 RESID 12 (S): HA 3.692 3.692 3.928 -0.236 RESID 12 (S): CB 62.945 62.945 62.636 0.309 RESID 12 (S): H 8.513 8.513 7.984 0.529 RESID 13 (E): HA 3.830 3.830 3.733 0.097 RESID 13 (E): CA 59.100 59.100 59.389 -0.289 RESID 13 (E): CB 29.300 29.300 29.466 -0.166 RESID 13 (E): H 8.199 8.199 7.991 0.208 RESID 14 (H): HA 4.267 4.267 4.130 0.137 RESID 14 (H): CA 58.635 58.635 59.333 -0.698 RESID 14 (H): CB 27.075 27.075 29.377 -2.302 RESID 14 (H): H 8.250 8.250 8.183 0.067 RESID 15 (C): HA 3.744 3.744 3.632 0.112 RESID 15 (C): CA 59.908 59.908 62.206 -2.298 RESID 15 (C): CB 39.359 39.359 25.408 13.951 RESID 15 (C): H 8.419 8.419 7.872 0.547 RESID 16 (R): HA 3.595 3.595 3.913 -0.318 RESID 16 (R): CA 60.189 60.189 59.006 1.183 RESID 16 (R): CB 30.308 30.308 29.826 0.482 RESID 16 (R): H 8.081 8.081 8.322 -0.241 RESID 17 (A): HA 4.079 4.079 4.101 -0.022 RESID 17 (A): CA 54.160 54.160 54.349 -0.189 RESID 17 (A): CB 17.772 17.772 18.236 -0.464 RESID 17 (A): H 7.763 7.763 7.978 -0.215 RESID 18 (L): HA 4.007 4.007 4.044 -0.037 RESID 18 (L): CB 42.373 42.373 42.104 0.269 RESID 18 (L): H 7.265 7.265 7.132 0.133 RESID 20 (G): CA 47.074 47.074 46.156 0.918 RESID 20 (G): H 9.107 9.107 8.692 0.415 RESID 21 (G): CA 44.531 44.531 44.832 -0.301 RESID 21 (G): H 8.671 8.671 8.120 0.551 RESID 22 (R): N 119.872 119.872 121.776 -1.904 RESID 22 (R): HA 3.993 3.993 4.062 -0.069 RESID 22 (R): CA 56.615 56.615 55.719 0.896 RESID 22 (R): CB 30.724 30.724 29.817 0.907 RESID 22 (R): H 6.965 6.965 7.519 -0.554 RESID 23 (T): HA 4.277 4.277 4.182 0.095 RESID 23 (T): CB 70.344 70.344 69.500 0.844 RESID 23 (T): H 8.837 8.837 8.165 0.672 RESID 24 (G): CA 45.157 45.157 44.972 0.185 RESID 24 (G): H 7.354 7.354 7.202 0.151 RESID 25 (G): CA 46.801 46.801 45.002 1.799 RESID 25 (G): H 8.054 8.054 7.267 0.787 RESID 26 (Y): HA 4.774 4.774 4.935 -0.161 RESID 26 (Y): CB 39.721 39.721 42.856 -3.135 RESID 26 (Y): H 8.932 8.932 8.994 -0.062 RESID 27 (C): HA 5.188 5.188 5.490 -0.302 RESID 27 (C): CA 52.852 52.852 58.101 -5.249 RESID 27 (C): CB 37.300 37.300 27.780 9.520 RESID 27 (C): H 8.753 8.753 8.800 -0.047 RESID 28 (A): HA 4.654 4.654 4.746 -0.092 RESID 28 (A): CA 50.603 50.603 50.180 0.423 RESID 28 (A): CB 20.758 20.758 22.198 -1.440 RESID 28 (A): H 9.122 9.122 9.103 0.019 RESID 29 (G): CA 44.708 44.708 44.419 0.289 RESID 29 (G): H 8.548 8.548 8.289 0.259 RESID 30 (P): HA 4.348 4.348 4.041 0.307 RESID 30 (P): CB 31.840 31.840 32.007 -0.167 RESID 31 (W): HA 4.800 4.800 4.481 0.319 RESID 31 (W): CB 27.706 27.706 29.091 -1.385 RESID 31 (W): H 9.002 9.002 8.071 0.931 RESID 32 (Y): HA 3.882 3.882 4.806 -0.924 RESID 32 (Y): CA 58.010 58.010 55.355 2.655 RESID 32 (Y): CB 35.410 35.410 40.131 -4.721 RESID 32 (Y): H 6.367 6.367 6.772 -0.405 RESID 33 (L): HA 4.450 4.450 3.996 0.454 RESID 33 (L): CA 53.688 53.688 55.178 -1.490 RESID 33 (L): CB 42.778 42.778 42.000 0.778 RESID 34 (G): CA 45.810 45.810 45.234 0.576 RESID 34 (G): H 7.632 7.632 8.298 -0.666 RESID 35 (H): HA 3.705 3.705 4.967 -1.262 RESID 35 (H): CB 25.764 25.764 29.910 -4.146 RESID 35 (H): H 7.334 7.334 8.327 -0.993 RESID 36 (P): HA 3.874 3.874 4.548 -0.674 RESID 36 (P): CA 64.072 64.072 63.567 0.505 RESID 37 (T): HA 4.356 4.356 4.431 -0.075 RESID 37 (T): CB 69.525 69.525 69.142 0.383 RESID 37 (T): H 8.185 8.185 8.143 0.042 RESID 38 (C): HA 5.026 5.026 4.845 0.181 RESID 38 (C): CA 57.050 57.050 59.030 -1.980 RESID 38 (C): CB 34.921 34.921 27.396 7.524 RESID 38 (C): H 9.046 9.046 9.165 -0.119 RESID 39 (T): HA 4.277 4.277 4.699 -0.422 RESID 39 (T): CB 70.474 70.474 71.408 -0.934 RESID 39 (T): H 9.272 9.272 9.195 0.077 RESID 40 (C): HA 5.467 5.467 4.590 0.877 RESID 40 (C): CA 52.065 52.065 57.970 -5.905 RESID 40 (C): CB 35.086 35.086 28.324 6.762 RESID 40 (C): H 8.658 8.658 8.927 -0.269 RESID 41 (S): HA 4.771 4.771 4.960 -0.189 RESID 41 (S): CB 66.158 66.158 64.414 1.744 RESID 41 (S): H 8.680 8.680 8.514 0.166 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.363 ----- -0.275 RESID 4 (C): ----- -0.404 ----- ----- 9.318 -0.205 RESID 5 (P): ----- 0.256 ----- -0.581 3.138 ----- RESID 6 (G): ----- ----- ----- 1.602 ----- 0.770 RESID 7 (D): ----- 0.006 ----- 0.078 -0.198 0.250 RESID 8 (A): ----- -0.187 ----- ----- -0.142 0.203 RESID 9 (Y): ----- 0.251 ----- ----- -1.031 0.233 RESID 10 (Q): ----- 0.124 ----- -0.374 -0.100 -0.829 RESID 11 (C): ----- 0.572 ----- -3.213 10.451 -0.420 RESID 12 (S): 0.880 -0.236 ----- ----- 0.309 0.529 RESID 13 (E): ----- 0.097 ----- -0.289 -0.166 0.208 RESID 14 (H): ----- 0.137 ----- -0.698 -2.302 0.067 RESID 15 (C): ----- 0.112 ----- -2.298 13.951 0.547 RESID 16 (R): ----- -0.318 ----- 1.183 0.482 -0.241 RESID 17 (A): ----- -0.022 ----- -0.189 -0.464 -0.215 RESID 18 (L): ----- -0.037 ----- ----- 0.269 0.133 RESID 20 (G): ----- ----- ----- 0.918 ----- 0.415 RESID 21 (G): ----- ----- ----- -0.301 ----- 0.551 RESID 22 (R): -1.904 -0.069 ----- 0.896 0.907 -0.554 RESID 23 (T): ----- 0.095 ----- ----- 0.844 0.672 RESID 24 (G): ----- ----- ----- 0.185 ----- 0.151 RESID 25 (G): ----- ----- ----- 1.799 ----- 0.787 RESID 26 (Y): ----- -0.161 ----- ----- -3.135 -0.062 RESID 27 (C): ----- -0.302 ----- -5.249 9.520 -0.047 RESID 28 (A): ----- -0.092 ----- 0.423 -1.440 0.019 RESID 29 (G): ----- ----- ----- 0.289 ----- 0.259 RESID 30 (P): ----- 0.307 ----- ----- -0.167 ----- RESID 31 (W): ----- 0.319 ----- ----- -1.385 0.931 RESID 32 (Y): ----- -0.924 ----- 2.655 -4.721 -0.405 RESID 33 (L): ----- 0.454 ----- -1.490 0.778 ----- RESID 34 (G): ----- ----- ----- 0.576 ----- -0.666 RESID 35 (H): ----- -1.262 ----- ----- -4.146 -0.993 RESID 36 (P): ----- -0.674 ----- 0.505 ----- ----- RESID 37 (T): ----- -0.075 ----- ----- 0.383 0.042 RESID 38 (C): ----- 0.181 ----- -1.980 7.524 -0.119 RESID 39 (T): ----- -0.422 ----- ----- -0.934 0.077 RESID 40 (C): ----- 0.877 ----- -5.905 6.762 -0.269 RESID 41 (S): ----- -0.189 ----- ----- 1.744 0.166 DATA CS_STAT_INFO N RMS: 1.483 ppm Count: 2 Average Difference: 0.512 +/- 1.969 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 47 Average Difference: -0.025 +/- 0.428 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: 1.991 ppm Count: 26 Average Difference: 0.420 +/- 1.985 ppm DATA CS_STAT_INFO CB RMS: 4.693 ppm Count: 30 Average Difference: -1.562 +/- 4.501 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 35 Average Difference: -0.063 +/- 0.457 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.113 -0.142 RESID 2 (F): CA 59.042 59.042 58.131 0.911 RESID 2 (F): CB 37.320 37.320 36.360 0.960 RESID 2 (F): H 8.600 8.600 8.113 0.487 RESID 3 (G): CA 44.873 44.873 45.194 -0.321 RESID 3 (G): H 8.004 8.004 8.311 -0.307 RESID 4 (C): HA 4.773 4.773 5.196 -0.423 RESID 4 (C): CB 37.787 37.787 28.712 9.075 RESID 4 (C): H 7.575 7.575 7.757 -0.182 RESID 5 (P): HA 4.689 4.689 4.446 0.243 RESID 5 (P): CA 63.109 63.109 63.669 -0.560 RESID 5 (P): CB 35.383 35.383 32.615 2.768 RESID 6 (G): CA 46.594 46.594 44.873 1.721 RESID 6 (G): H 8.907 8.907 8.486 0.421 RESID 7 (D): HA 5.007 5.007 5.010 -0.003 RESID 7 (D): CA 52.476 52.476 52.725 -0.249 RESID 7 (D): CB 40.265 40.265 42.457 -2.192 RESID 7 (D): H 8.466 8.466 8.335 0.131 RESID 8 (A): HA 3.997 3.997 4.319 -0.322 RESID 8 (A): CB 18.899 18.899 19.114 -0.215 RESID 8 (A): H 8.560 8.560 8.782 -0.222 RESID 9 (Y): HA 4.310 4.310 4.063 0.247 RESID 9 (Y): CB 37.479 37.479 38.664 -1.185 RESID 9 (Y): H 8.432 8.432 8.822 -0.390 RESID 10 (Q): HA 3.944 3.944 3.816 0.128 RESID 10 (Q): CA 58.635 58.635 59.025 -0.390 RESID 10 (Q): CB 28.359 28.359 28.370 -0.011 RESID 10 (Q): H 7.861 7.861 8.804 -0.943 RESID 11 (C): HA 4.887 4.887 4.260 0.627 RESID 11 (C): CA 58.558 58.558 61.659 -3.101 RESID 11 (C): CB 35.874 35.874 25.390 10.484 RESID 11 (C): H 7.341 7.341 7.935 -0.594 RESID 12 (S): N 117.382 117.382 116.635 0.747 RESID 12 (S): HA 3.692 3.692 3.912 -0.220 RESID 12 (S): CB 62.945 62.945 62.674 0.271 RESID 12 (S): H 8.513 8.513 8.123 0.390 RESID 13 (E): HA 3.830 3.830 3.725 0.105 RESID 13 (E): CA 59.100 59.100 59.419 -0.319 RESID 13 (E): CB 29.300 29.300 29.453 -0.153 RESID 13 (E): H 8.199 8.199 8.044 0.155 RESID 14 (H): HA 4.267 4.267 4.114 0.153 RESID 14 (H): CA 58.635 58.635 59.333 -0.698 RESID 14 (H): CB 27.075 27.075 29.351 -2.276 RESID 14 (H): H 8.250 8.250 8.198 0.052 RESID 15 (C): HA 3.744 3.744 3.632 0.112 RESID 15 (C): CA 59.908 59.908 62.527 -2.619 RESID 15 (C): CB 39.359 39.359 25.598 13.761 RESID 15 (C): H 8.419 8.419 7.849 0.570 RESID 16 (R): HA 3.595 3.595 4.025 -0.430 RESID 16 (R): CA 60.189 60.189 58.865 1.324 RESID 16 (R): CB 30.308 30.308 29.892 0.416 RESID 16 (R): H 8.081 8.081 8.205 -0.124 RESID 17 (A): HA 4.079 4.079 4.102 -0.023 RESID 17 (A): CA 54.160 54.160 54.329 -0.169 RESID 17 (A): CB 17.772 17.772 18.230 -0.458 RESID 17 (A): H 7.763 7.763 7.905 -0.142 RESID 18 (L): HA 4.007 4.007 4.019 -0.012 RESID 18 (L): CB 42.373 42.373 42.030 0.343 RESID 18 (L): H 7.265 7.265 7.100 0.165 RESID 20 (G): CA 47.074 47.074 46.363 0.711 RESID 20 (G): H 9.107 9.107 8.715 0.392 RESID 21 (G): CA 44.531 44.531 44.816 -0.285 RESID 21 (G): H 8.671 8.671 8.108 0.563 RESID 22 (R): N 119.872 119.872 121.640 -1.768 RESID 22 (R): HA 3.993 3.993 4.051 -0.058 RESID 22 (R): CA 56.615 56.615 55.959 0.657 RESID 22 (R): CB 30.724 30.724 29.865 0.859 RESID 22 (R): H 6.965 6.965 7.599 -0.634 RESID 23 (T): HA 4.277 4.277 4.388 -0.111 RESID 23 (T): CB 70.344 70.344 69.759 0.585 RESID 23 (T): H 8.837 8.837 8.180 0.657 RESID 24 (G): CA 45.157 45.157 45.285 -0.128 RESID 24 (G): H 7.354 7.354 7.330 0.024 RESID 25 (G): CA 46.801 46.801 45.140 1.661 RESID 25 (G): H 8.054 8.054 7.224 0.830 RESID 26 (Y): HA 4.774 4.774 4.962 -0.188 RESID 26 (Y): CB 39.721 39.721 42.600 -2.879 RESID 26 (Y): H 8.932 8.932 8.980 -0.048 RESID 27 (C): HA 5.188 5.188 5.617 -0.429 RESID 27 (C): CA 52.852 52.852 57.959 -5.107 RESID 27 (C): CB 37.300 37.300 28.965 8.335 RESID 27 (C): H 8.753 8.753 8.736 0.017 RESID 28 (A): HA 4.654 4.654 5.052 -0.398 RESID 28 (A): CA 50.603 50.603 50.572 0.032 RESID 28 (A): CB 20.758 20.758 22.110 -1.352 RESID 28 (A): H 9.122 9.122 9.082 0.040 RESID 29 (G): CA 44.708 44.708 44.439 0.269 RESID 29 (G): H 8.548 8.548 8.272 0.276 RESID 30 (P): HA 4.348 4.348 4.010 0.338 RESID 30 (P): CB 31.840 31.840 32.002 -0.162 RESID 31 (W): HA 4.800 4.800 4.497 0.303 RESID 31 (W): CB 27.706 27.706 29.070 -1.363 RESID 31 (W): H 9.002 9.002 7.631 1.371 RESID 32 (Y): HA 3.882 3.882 4.683 -0.801 RESID 32 (Y): CA 58.010 58.010 56.123 1.887 RESID 32 (Y): CB 35.410 35.410 39.261 -3.852 RESID 32 (Y): H 6.367 6.367 6.996 -0.629 RESID 33 (L): HA 4.450 4.450 4.011 0.439 RESID 33 (L): CA 53.688 53.688 55.134 -1.446 RESID 33 (L): CB 42.778 42.778 42.057 0.721 RESID 34 (G): CA 45.810 45.810 45.541 0.269 RESID 34 (G): H 7.632 7.632 8.350 -0.718 RESID 35 (H): HA 3.705 3.705 4.979 -1.274 RESID 35 (H): CB 25.764 25.764 29.722 -3.958 RESID 35 (H): H 7.334 7.334 8.436 -1.102 RESID 36 (P): HA 3.874 3.874 4.527 -0.652 RESID 36 (P): CA 64.072 64.072 63.608 0.464 RESID 37 (T): HA 4.356 4.356 4.480 -0.124 RESID 37 (T): CB 69.525 69.525 69.260 0.266 RESID 37 (T): H 8.185 8.185 8.304 -0.119 RESID 38 (C): HA 5.026 5.026 4.890 0.136 RESID 38 (C): CA 57.050 57.050 58.889 -1.839 RESID 38 (C): CB 34.921 34.921 28.432 6.489 RESID 38 (C): H 9.046 9.046 9.150 -0.104 RESID 39 (T): HA 4.277 4.277 4.639 -0.362 RESID 39 (T): CB 70.474 70.474 70.570 -0.096 RESID 39 (T): H 9.272 9.272 9.045 0.227 RESID 40 (C): HA 5.467 5.467 4.467 1.000 RESID 40 (C): CA 52.065 52.065 57.688 -5.623 RESID 40 (C): CB 35.086 35.086 28.892 6.194 RESID 40 (C): H 8.658 8.658 8.807 -0.149 RESID 41 (S): HA 4.771 4.771 4.967 -0.196 RESID 41 (S): CB 66.158 66.158 64.460 1.698 RESID 41 (S): H 8.680 8.680 8.466 0.214 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.321 ----- -0.307 RESID 4 (C): ----- -0.423 ----- ----- 9.075 -0.182 RESID 5 (P): ----- 0.243 ----- -0.560 2.768 ----- RESID 6 (G): ----- ----- ----- 1.721 ----- 0.421 RESID 7 (D): ----- -0.003 ----- -0.249 -2.192 0.131 RESID 8 (A): ----- -0.322 ----- ----- -0.215 -0.222 RESID 9 (Y): ----- 0.247 ----- ----- -1.185 -0.390 RESID 10 (Q): ----- 0.128 ----- -0.390 -0.011 -0.943 RESID 11 (C): ----- 0.627 ----- -3.101 10.484 -0.594 RESID 12 (S): 0.747 -0.220 ----- ----- 0.271 0.390 RESID 13 (E): ----- 0.105 ----- -0.319 -0.153 0.155 RESID 14 (H): ----- 0.153 ----- -0.698 -2.276 0.052 RESID 15 (C): ----- 0.112 ----- -2.619 13.761 0.570 RESID 16 (R): ----- -0.430 ----- 1.324 0.416 -0.124 RESID 17 (A): ----- -0.023 ----- -0.169 -0.458 -0.142 RESID 18 (L): ----- -0.012 ----- ----- 0.343 0.165 RESID 20 (G): ----- ----- ----- 0.711 ----- 0.392 RESID 21 (G): ----- ----- ----- -0.285 ----- 0.563 RESID 22 (R): -1.768 -0.058 ----- 0.657 0.859 -0.634 RESID 23 (T): ----- -0.111 ----- ----- 0.585 0.657 RESID 24 (G): ----- ----- ----- -0.128 ----- 0.024 RESID 25 (G): ----- ----- ----- 1.661 ----- 0.830 RESID 26 (Y): ----- -0.188 ----- ----- -2.879 -0.048 RESID 27 (C): ----- -0.429 ----- -5.107 8.335 0.017 RESID 28 (A): ----- -0.398 ----- 0.032 -1.352 0.040 RESID 29 (G): ----- ----- ----- 0.269 ----- 0.276 RESID 30 (P): ----- 0.338 ----- ----- -0.162 ----- RESID 31 (W): ----- 0.303 ----- ----- -1.363 1.371 RESID 32 (Y): ----- -0.801 ----- 1.887 -3.852 -0.629 RESID 33 (L): ----- 0.439 ----- -1.446 0.721 ----- RESID 34 (G): ----- ----- ----- 0.269 ----- -0.718 RESID 35 (H): ----- -1.274 ----- ----- -3.958 -1.102 RESID 36 (P): ----- -0.652 ----- 0.464 ----- ----- RESID 37 (T): ----- -0.124 ----- ----- 0.266 -0.119 RESID 38 (C): ----- 0.136 ----- -1.839 6.489 -0.104 RESID 39 (T): ----- -0.362 ----- ----- -0.096 0.227 RESID 40 (C): ----- 1.000 ----- -5.623 6.194 -0.149 RESID 41 (S): ----- -0.196 ----- ----- 1.698 0.214 DATA CS_STAT_INFO N RMS: 1.357 ppm Count: 2 Average Difference: 0.510 +/- 1.778 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 47 Average Difference: -0.017 +/- 0.441 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: 1.903 ppm Count: 26 Average Difference: 0.498 +/- 1.873 ppm DATA CS_STAT_INFO CB RMS: 4.469 ppm Count: 30 Average Difference: -1.436 +/- 4.305 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 35 Average Difference: -0.016 +/- 0.508 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.106 -0.135 RESID 2 (F): CA 59.042 59.042 58.206 0.836 RESID 2 (F): CB 37.320 37.320 36.523 0.797 RESID 2 (F): H 8.600 8.600 8.090 0.510 RESID 3 (G): CA 44.873 44.873 45.141 -0.268 RESID 3 (G): H 8.004 8.004 8.300 -0.296 RESID 4 (C): HA 4.773 4.773 5.128 -0.355 RESID 4 (C): CB 37.787 37.787 28.096 9.691 RESID 4 (C): H 7.575 7.575 7.724 -0.149 RESID 5 (P): HA 4.689 4.689 4.402 0.287 RESID 5 (P): CA 63.109 63.109 63.988 -0.879 RESID 5 (P): CB 35.383 35.383 31.569 3.814 RESID 6 (G): CA 46.594 46.594 45.370 1.224 RESID 6 (G): H 8.907 8.907 8.391 0.516 RESID 7 (D): HA 5.007 5.007 4.999 0.008 RESID 7 (D): CA 52.476 52.476 52.410 0.067 RESID 7 (D): CB 40.265 40.265 40.794 -0.529 RESID 7 (D): H 8.466 8.466 8.215 0.251 RESID 8 (A): HA 3.997 3.997 4.172 -0.175 RESID 8 (A): CB 18.899 18.899 19.032 -0.133 RESID 8 (A): H 8.560 8.560 8.619 -0.059 RESID 9 (Y): HA 4.310 4.310 4.075 0.235 RESID 9 (Y): CB 37.479 37.479 38.624 -1.145 RESID 9 (Y): H 8.432 8.432 8.622 -0.190 RESID 10 (Q): HA 3.944 3.944 3.966 -0.022 RESID 10 (Q): CA 58.635 58.635 58.835 -0.200 RESID 10 (Q): CB 28.359 28.359 28.429 -0.070 RESID 10 (Q): H 7.861 7.861 8.365 -0.504 RESID 11 (C): HA 4.887 4.887 4.268 0.619 RESID 11 (C): CA 58.558 58.558 61.684 -3.126 RESID 11 (C): CB 35.874 35.874 25.470 10.405 RESID 11 (C): H 7.341 7.341 7.718 -0.377 RESID 12 (S): N 117.382 117.382 116.668 0.714 RESID 12 (S): HA 3.692 3.692 3.898 -0.206 RESID 12 (S): CB 62.945 62.945 62.612 0.333 RESID 12 (S): H 8.513 8.513 8.051 0.462 RESID 13 (E): HA 3.830 3.830 3.735 0.095 RESID 13 (E): CA 59.100 59.100 59.401 -0.302 RESID 13 (E): CB 29.300 29.300 29.441 -0.141 RESID 13 (E): H 8.199 8.199 7.922 0.277 RESID 14 (H): HA 4.267 4.267 4.085 0.182 RESID 14 (H): CA 58.635 58.635 59.275 -0.640 RESID 14 (H): CB 27.075 27.075 29.328 -2.253 RESID 14 (H): H 8.250 8.250 8.052 0.198 RESID 15 (C): HA 3.744 3.744 3.739 0.005 RESID 15 (C): CA 59.908 59.908 62.699 -2.791 RESID 15 (C): CB 39.359 39.359 25.638 13.721 RESID 15 (C): H 8.419 8.419 8.048 0.371 RESID 16 (R): HA 3.595 3.595 4.041 -0.446 RESID 16 (R): CA 60.189 60.189 58.881 1.308 RESID 16 (R): CB 30.308 30.308 29.893 0.415 RESID 16 (R): H 8.081 8.081 8.273 -0.192 RESID 17 (A): HA 4.079 4.079 4.100 -0.021 RESID 17 (A): CA 54.160 54.160 54.373 -0.213 RESID 17 (A): CB 17.772 17.772 18.222 -0.450 RESID 17 (A): H 7.763 7.763 7.806 -0.043 RESID 18 (L): HA 4.007 4.007 3.976 0.031 RESID 18 (L): CB 42.373 42.373 42.010 0.363 RESID 18 (L): H 7.265 7.265 7.144 0.121 RESID 20 (G): CA 47.074 47.074 46.316 0.759 RESID 20 (G): H 9.107 9.107 8.711 0.396 RESID 21 (G): CA 44.531 44.531 44.817 -0.286 RESID 21 (G): H 8.671 8.671 8.106 0.565 RESID 22 (R): N 119.872 119.872 121.618 -1.746 RESID 22 (R): HA 3.993 3.993 4.016 -0.023 RESID 22 (R): CA 56.615 56.615 55.837 0.778 RESID 22 (R): CB 30.724 30.724 29.855 0.870 RESID 22 (R): H 6.965 6.965 7.547 -0.582 RESID 23 (T): HA 4.277 4.277 4.384 -0.107 RESID 23 (T): CB 70.344 70.344 69.721 0.623 RESID 23 (T): H 8.837 8.837 8.277 0.560 RESID 24 (G): CA 45.157 45.157 45.341 -0.184 RESID 24 (G): H 7.354 7.354 7.480 -0.126 RESID 25 (G): CA 46.801 46.801 45.257 1.544 RESID 25 (G): H 8.054 8.054 7.163 0.891 RESID 26 (Y): HA 4.774 4.774 4.972 -0.198 RESID 26 (Y): CB 39.721 39.721 42.521 -2.800 RESID 26 (Y): H 8.932 8.932 9.005 -0.073 RESID 27 (C): HA 5.188 5.188 5.715 -0.527 RESID 27 (C): CA 52.852 52.852 57.789 -4.937 RESID 27 (C): CB 37.300 37.300 29.966 7.334 RESID 27 (C): H 8.753 8.753 8.677 0.076 RESID 28 (A): HA 4.654 4.654 4.803 -0.149 RESID 28 (A): CA 50.603 50.603 50.785 -0.181 RESID 28 (A): CB 20.758 20.758 21.800 -1.042 RESID 28 (A): H 9.122 9.122 9.092 0.030 RESID 29 (G): CA 44.708 44.708 43.986 0.722 RESID 29 (G): H 8.548 8.548 8.317 0.231 RESID 30 (P): HA 4.348 4.348 4.207 0.141 RESID 30 (P): CB 31.840 31.840 32.004 -0.164 RESID 31 (W): HA 4.800 4.800 4.450 0.350 RESID 31 (W): CB 27.706 27.706 29.120 -1.415 RESID 31 (W): H 9.002 9.002 8.008 0.994 RESID 32 (Y): HA 3.882 3.882 4.684 -0.802 RESID 32 (Y): CA 58.010 58.010 56.164 1.846 RESID 32 (Y): CB 35.410 35.410 39.358 -3.948 RESID 32 (Y): H 6.367 6.367 7.072 -0.705 RESID 33 (L): HA 4.450 4.450 4.002 0.448 RESID 33 (L): CA 53.688 53.688 55.095 -1.407 RESID 33 (L): CB 42.778 42.778 42.100 0.678 RESID 34 (G): CA 45.810 45.810 45.396 0.414 RESID 34 (G): H 7.632 7.632 8.358 -0.726 RESID 35 (H): HA 3.705 3.705 4.976 -1.271 RESID 35 (H): CB 25.764 25.764 29.824 -4.060 RESID 35 (H): H 7.334 7.334 8.356 -1.022 RESID 36 (P): HA 3.874 3.874 4.552 -0.678 RESID 36 (P): CA 64.072 64.072 63.497 0.575 RESID 37 (T): HA 4.356 4.356 4.407 -0.051 RESID 37 (T): CB 69.525 69.525 69.312 0.213 RESID 37 (T): H 8.185 8.185 8.096 0.089 RESID 38 (C): HA 5.026 5.026 4.817 0.209 RESID 38 (C): CA 57.050 57.050 59.083 -2.033 RESID 38 (C): CB 34.921 34.921 27.594 7.327 RESID 38 (C): H 9.046 9.046 9.158 -0.112 RESID 39 (T): HA 4.277 4.277 4.695 -0.418 RESID 39 (T): CB 70.474 70.474 71.108 -0.634 RESID 39 (T): H 9.272 9.272 9.270 0.002 RESID 40 (C): HA 5.467 5.467 4.603 0.864 RESID 40 (C): CA 52.065 52.065 58.120 -6.055 RESID 40 (C): CB 35.086 35.086 28.589 6.497 RESID 40 (C): H 8.658 8.658 8.865 -0.207 RESID 41 (S): HA 4.771 4.771 4.924 -0.153 RESID 41 (S): CB 66.158 66.158 64.838 1.320 RESID 41 (S): H 8.680 8.680 8.616 0.064 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.268 ----- -0.296 RESID 4 (C): ----- -0.355 ----- ----- 9.691 -0.149 RESID 5 (P): ----- 0.287 ----- -0.879 3.814 ----- RESID 6 (G): ----- ----- ----- 1.224 ----- 0.516 RESID 7 (D): ----- 0.008 ----- 0.067 -0.529 0.251 RESID 8 (A): ----- -0.175 ----- ----- -0.133 -0.059 RESID 9 (Y): ----- 0.235 ----- ----- -1.145 -0.190 RESID 10 (Q): ----- -0.022 ----- -0.200 -0.070 -0.504 RESID 11 (C): ----- 0.619 ----- -3.126 10.405 -0.377 RESID 12 (S): 0.714 -0.206 ----- ----- 0.333 0.462 RESID 13 (E): ----- 0.095 ----- -0.302 -0.141 0.277 RESID 14 (H): ----- 0.182 ----- -0.640 -2.253 0.198 RESID 15 (C): ----- 0.005 ----- -2.791 13.721 0.371 RESID 16 (R): ----- -0.446 ----- 1.308 0.415 -0.192 RESID 17 (A): ----- -0.021 ----- -0.213 -0.450 -0.043 RESID 18 (L): ----- 0.031 ----- ----- 0.363 0.121 RESID 20 (G): ----- ----- ----- 0.759 ----- 0.396 RESID 21 (G): ----- ----- ----- -0.286 ----- 0.565 RESID 22 (R): -1.746 -0.023 ----- 0.778 0.870 -0.582 RESID 23 (T): ----- -0.107 ----- ----- 0.623 0.560 RESID 24 (G): ----- ----- ----- -0.184 ----- -0.126 RESID 25 (G): ----- ----- ----- 1.544 ----- 0.891 RESID 26 (Y): ----- -0.198 ----- ----- -2.800 -0.073 RESID 27 (C): ----- -0.527 ----- -4.937 7.334 0.076 RESID 28 (A): ----- -0.149 ----- -0.181 -1.042 0.030 RESID 29 (G): ----- ----- ----- 0.722 ----- 0.231 RESID 30 (P): ----- 0.141 ----- ----- -0.164 ----- RESID 31 (W): ----- 0.350 ----- ----- -1.415 0.994 RESID 32 (Y): ----- -0.802 ----- 1.846 -3.948 -0.705 RESID 33 (L): ----- 0.448 ----- -1.407 0.678 ----- RESID 34 (G): ----- ----- ----- 0.414 ----- -0.726 RESID 35 (H): ----- -1.271 ----- ----- -4.060 -1.022 RESID 36 (P): ----- -0.678 ----- 0.575 ----- ----- RESID 37 (T): ----- -0.051 ----- ----- 0.213 0.089 RESID 38 (C): ----- 0.209 ----- -2.033 7.327 -0.112 RESID 39 (T): ----- -0.418 ----- ----- -0.634 0.002 RESID 40 (C): ----- 0.864 ----- -6.055 6.497 -0.207 RESID 41 (S): ----- -0.153 ----- ----- 1.320 0.064 DATA CS_STAT_INFO N RMS: 1.334 ppm Count: 2 Average Difference: 0.516 +/- 1.739 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 47 Average Difference: -0.009 +/- 0.431 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: 1.943 ppm Count: 26 Average Difference: 0.517 +/- 1.911 ppm DATA CS_STAT_INFO CB RMS: 4.507 ppm Count: 30 Average Difference: -1.521 +/- 4.316 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 35 Average Difference: -0.036 +/- 0.445 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.011 -0.040 RESID 2 (F): CA 59.042 59.042 57.980 1.062 RESID 2 (F): CB 37.320 37.320 36.491 0.829 RESID 2 (F): H 8.600 8.600 8.107 0.493 RESID 3 (G): CA 44.873 44.873 45.206 -0.333 RESID 3 (G): H 8.004 8.004 8.256 -0.252 RESID 4 (C): HA 4.773 4.773 5.113 -0.340 RESID 4 (C): CB 37.787 37.787 28.093 9.694 RESID 4 (C): H 7.575 7.575 7.729 -0.154 RESID 5 (P): HA 4.689 4.689 4.375 0.314 RESID 5 (P): CA 63.109 63.109 63.986 -0.877 RESID 5 (P): CB 35.383 35.383 31.555 3.828 RESID 6 (G): CA 46.594 46.594 45.324 1.270 RESID 6 (G): H 8.907 8.907 8.457 0.450 RESID 7 (D): HA 5.007 5.007 4.990 0.017 RESID 7 (D): CA 52.476 52.476 52.435 0.041 RESID 7 (D): CB 40.265 40.265 40.395 -0.130 RESID 7 (D): H 8.466 8.466 8.171 0.295 RESID 8 (A): HA 3.997 3.997 4.188 -0.191 RESID 8 (A): CB 18.899 18.899 19.018 -0.119 RESID 8 (A): H 8.560 8.560 8.306 0.254 RESID 9 (Y): HA 4.310 4.310 4.031 0.279 RESID 9 (Y): CB 37.479 37.479 38.617 -1.139 RESID 9 (Y): H 8.432 8.432 8.185 0.247 RESID 10 (Q): HA 3.944 3.944 4.154 -0.210 RESID 10 (Q): CA 58.635 58.635 58.995 -0.360 RESID 10 (Q): CB 28.359 28.359 28.547 -0.188 RESID 10 (Q): H 7.861 7.861 8.740 -0.879 RESID 11 (C): HA 4.887 4.887 4.326 0.561 RESID 11 (C): CA 58.558 58.558 61.759 -3.201 RESID 11 (C): CB 35.874 35.874 25.438 10.437 RESID 11 (C): H 7.341 7.341 7.812 -0.471 RESID 12 (S): N 117.382 117.382 116.654 0.728 RESID 12 (S): HA 3.692 3.692 3.920 -0.228 RESID 12 (S): CB 62.945 62.945 62.609 0.336 RESID 12 (S): H 8.513 8.513 8.149 0.364 RESID 13 (E): HA 3.830 3.830 3.763 0.067 RESID 13 (E): CA 59.100 59.100 59.361 -0.261 RESID 13 (E): CB 29.300 29.300 29.523 -0.223 RESID 13 (E): H 8.199 8.199 8.104 0.095 RESID 14 (H): HA 4.267 4.267 4.184 0.083 RESID 14 (H): CA 58.635 58.635 59.452 -0.817 RESID 14 (H): CB 27.075 27.075 29.560 -2.485 RESID 14 (H): H 8.250 8.250 8.279 -0.029 RESID 15 (C): HA 3.744 3.744 3.765 -0.021 RESID 15 (C): CA 59.908 59.908 62.750 -2.842 RESID 15 (C): CB 39.359 39.359 25.645 13.714 RESID 15 (C): H 8.419 8.419 8.066 0.353 RESID 16 (R): HA 3.595 3.595 3.902 -0.307 RESID 16 (R): CA 60.189 60.189 58.916 1.273 RESID 16 (R): CB 30.308 30.308 29.871 0.437 RESID 16 (R): H 8.081 8.081 8.228 -0.147 RESID 17 (A): HA 4.079 4.079 4.105 -0.026 RESID 17 (A): CA 54.160 54.160 54.395 -0.235 RESID 17 (A): CB 17.772 17.772 18.216 -0.444 RESID 17 (A): H 7.763 7.763 7.811 -0.048 RESID 18 (L): HA 4.007 4.007 3.986 0.021 RESID 18 (L): CB 42.373 42.373 41.995 0.378 RESID 18 (L): H 7.265 7.265 7.124 0.141 RESID 20 (G): CA 47.074 47.074 46.218 0.856 RESID 20 (G): H 9.107 9.107 8.717 0.390 RESID 21 (G): CA 44.531 44.531 44.820 -0.289 RESID 21 (G): H 8.671 8.671 8.089 0.582 RESID 22 (R): N 119.872 119.872 121.778 -1.906 RESID 22 (R): HA 3.993 3.993 4.059 -0.066 RESID 22 (R): CA 56.615 56.615 55.970 0.645 RESID 22 (R): CB 30.724 30.724 29.866 0.858 RESID 22 (R): H 6.965 6.965 7.598 -0.633 RESID 23 (T): HA 4.277 4.277 4.239 0.038 RESID 23 (T): CB 70.344 70.344 69.561 0.783 RESID 23 (T): H 8.837 8.837 8.241 0.596 RESID 24 (G): CA 45.157 45.157 45.115 0.042 RESID 24 (G): H 7.354 7.354 7.295 0.059 RESID 25 (G): CA 46.801 46.801 45.126 1.675 RESID 25 (G): H 8.054 8.054 7.188 0.866 RESID 26 (Y): HA 4.774 4.774 4.890 -0.116 RESID 26 (Y): CB 39.721 39.721 42.732 -3.011 RESID 26 (Y): H 8.932 8.932 9.022 -0.090 RESID 27 (C): HA 5.188 5.188 5.638 -0.450 RESID 27 (C): CA 52.852 52.852 57.795 -4.943 RESID 27 (C): CB 37.300 37.300 29.319 7.981 RESID 27 (C): H 8.753 8.753 8.706 0.047 RESID 28 (A): HA 4.654 4.654 4.552 0.102 RESID 28 (A): CA 50.603 50.603 50.737 -0.134 RESID 28 (A): CB 20.758 20.758 21.538 -0.780 RESID 28 (A): H 9.122 9.122 9.198 -0.076 RESID 29 (G): CA 44.708 44.708 44.697 0.011 RESID 29 (G): H 8.548 8.548 8.060 0.488 RESID 30 (P): HA 4.348 4.348 4.280 0.068 RESID 30 (P): CB 31.840 31.840 31.965 -0.125 RESID 31 (W): HA 4.800 4.800 4.469 0.331 RESID 31 (W): CB 27.706 27.706 29.142 -1.436 RESID 31 (W): H 9.002 9.002 8.111 0.891 RESID 32 (Y): HA 3.882 3.882 4.718 -0.836 RESID 32 (Y): CA 58.010 58.010 56.209 1.801 RESID 32 (Y): CB 35.410 35.410 39.449 -4.038 RESID 32 (Y): H 6.367 6.367 7.107 -0.740 RESID 33 (L): HA 4.450 4.450 4.018 0.432 RESID 33 (L): CA 53.688 53.688 55.016 -1.328 RESID 33 (L): CB 42.778 42.778 42.173 0.605 RESID 34 (G): CA 45.810 45.810 45.341 0.469 RESID 34 (G): H 7.632 7.632 8.361 -0.729 RESID 35 (H): HA 3.705 3.705 4.936 -1.231 RESID 35 (H): CB 25.764 25.764 29.936 -4.172 RESID 35 (H): H 7.334 7.334 8.271 -0.937 RESID 36 (P): HA 3.874 3.874 4.344 -0.470 RESID 36 (P): CA 64.072 64.072 63.732 0.340 RESID 37 (T): HA 4.356 4.356 4.488 -0.132 RESID 37 (T): CB 69.525 69.525 69.136 0.389 RESID 37 (T): H 8.185 8.185 8.221 -0.036 RESID 38 (C): HA 5.026 5.026 4.896 0.130 RESID 38 (C): CA 57.050 57.050 58.852 -1.802 RESID 38 (C): CB 34.921 34.921 28.265 6.656 RESID 38 (C): H 9.046 9.046 9.170 -0.124 RESID 39 (T): HA 4.277 4.277 4.638 -0.361 RESID 39 (T): CB 70.474 70.474 70.456 0.018 RESID 39 (T): H 9.272 9.272 9.097 0.175 RESID 40 (C): HA 5.467 5.467 4.570 0.897 RESID 40 (C): CA 52.065 52.065 57.650 -5.585 RESID 40 (C): CB 35.086 35.086 28.915 6.171 RESID 40 (C): H 8.658 8.658 8.805 -0.147 RESID 41 (S): HA 4.771 4.771 4.952 -0.181 RESID 41 (S): CB 66.158 66.158 64.513 1.645 RESID 41 (S): H 8.680 8.680 8.533 0.147 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.333 ----- -0.252 RESID 4 (C): ----- -0.340 ----- ----- 9.694 -0.154 RESID 5 (P): ----- 0.314 ----- -0.877 3.828 ----- RESID 6 (G): ----- ----- ----- 1.270 ----- 0.450 RESID 7 (D): ----- 0.017 ----- 0.041 -0.130 0.295 RESID 8 (A): ----- -0.191 ----- ----- -0.119 0.254 RESID 9 (Y): ----- 0.279 ----- ----- -1.139 0.247 RESID 10 (Q): ----- -0.210 ----- -0.360 -0.188 -0.879 RESID 11 (C): ----- 0.561 ----- -3.201 10.437 -0.471 RESID 12 (S): 0.728 -0.228 ----- ----- 0.336 0.364 RESID 13 (E): ----- 0.067 ----- -0.261 -0.223 0.095 RESID 14 (H): ----- 0.083 ----- -0.817 -2.485 -0.029 RESID 15 (C): ----- -0.021 ----- -2.842 13.714 0.353 RESID 16 (R): ----- -0.307 ----- 1.273 0.437 -0.147 RESID 17 (A): ----- -0.026 ----- -0.235 -0.444 -0.048 RESID 18 (L): ----- 0.021 ----- ----- 0.378 0.141 RESID 20 (G): ----- ----- ----- 0.856 ----- 0.390 RESID 21 (G): ----- ----- ----- -0.289 ----- 0.582 RESID 22 (R): -1.906 -0.066 ----- 0.645 0.858 -0.633 RESID 23 (T): ----- 0.038 ----- ----- 0.783 0.596 RESID 24 (G): ----- ----- ----- 0.042 ----- 0.059 RESID 25 (G): ----- ----- ----- 1.675 ----- 0.866 RESID 26 (Y): ----- -0.116 ----- ----- -3.011 -0.090 RESID 27 (C): ----- -0.450 ----- -4.943 7.981 0.047 RESID 28 (A): ----- 0.102 ----- -0.134 -0.780 -0.076 RESID 29 (G): ----- ----- ----- 0.011 ----- 0.488 RESID 30 (P): ----- 0.068 ----- ----- -0.125 ----- RESID 31 (W): ----- 0.331 ----- ----- -1.436 0.891 RESID 32 (Y): ----- -0.836 ----- 1.801 -4.038 -0.740 RESID 33 (L): ----- 0.432 ----- -1.328 0.605 ----- RESID 34 (G): ----- ----- ----- 0.469 ----- -0.729 RESID 35 (H): ----- -1.231 ----- ----- -4.172 -0.937 RESID 36 (P): ----- -0.470 ----- 0.340 ----- ----- RESID 37 (T): ----- -0.132 ----- ----- 0.389 -0.036 RESID 38 (C): ----- 0.130 ----- -1.802 6.656 -0.124 RESID 39 (T): ----- -0.361 ----- ----- 0.018 0.175 RESID 40 (C): ----- 0.897 ----- -5.585 6.171 -0.147 RESID 41 (S): ----- -0.181 ----- ----- 1.645 0.147 DATA CS_STAT_INFO N RMS: 1.443 ppm Count: 2 Average Difference: 0.589 +/- 1.863 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 47 Average Difference: -0.037 +/- 0.415 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: 1.889 ppm Count: 26 Average Difference: 0.520 +/- 1.852 ppm DATA CS_STAT_INFO CB RMS: 4.512 ppm Count: 30 Average Difference: -1.549 +/- 4.310 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 35 Average Difference: -0.041 +/- 0.456 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.184 -0.213 RESID 2 (F): CA 59.042 59.042 58.374 0.668 RESID 2 (F): CB 37.320 37.320 36.505 0.815 RESID 2 (F): H 8.600 8.600 8.409 0.191 RESID 3 (G): CA 44.873 44.873 45.098 -0.225 RESID 3 (G): H 8.004 8.004 8.414 -0.410 RESID 4 (C): HA 4.773 4.773 5.108 -0.335 RESID 4 (C): CB 37.787 37.787 28.045 9.742 RESID 4 (C): H 7.575 7.575 7.709 -0.134 RESID 5 (P): HA 4.689 4.689 4.457 0.232 RESID 5 (P): CA 63.109 63.109 63.635 -0.526 RESID 5 (P): CB 35.383 35.383 32.318 3.065 RESID 6 (G): CA 46.594 46.594 44.929 1.665 RESID 6 (G): H 8.907 8.907 8.343 0.564 RESID 7 (D): HA 5.007 5.007 4.982 0.025 RESID 7 (D): CA 52.476 52.476 52.415 0.061 RESID 7 (D): CB 40.265 40.265 40.344 -0.079 RESID 7 (D): H 8.466 8.466 8.141 0.325 RESID 8 (A): HA 3.997 3.997 4.223 -0.226 RESID 8 (A): CB 18.899 18.899 19.062 -0.163 RESID 8 (A): H 8.560 8.560 8.309 0.251 RESID 9 (Y): HA 4.310 4.310 4.084 0.226 RESID 9 (Y): CB 37.479 37.479 38.654 -1.175 RESID 9 (Y): H 8.432 8.432 8.316 0.116 RESID 10 (Q): HA 3.944 3.944 4.086 -0.142 RESID 10 (Q): CA 58.635 58.635 58.975 -0.340 RESID 10 (Q): CB 28.359 28.359 28.474 -0.115 RESID 10 (Q): H 7.861 7.861 8.697 -0.836 RESID 11 (C): HA 4.887 4.887 4.278 0.609 RESID 11 (C): CA 58.558 58.558 61.744 -3.186 RESID 11 (C): CB 35.874 35.874 25.448 10.426 RESID 11 (C): H 7.341 7.341 7.762 -0.421 RESID 12 (S): N 117.382 117.382 116.579 0.803 RESID 12 (S): HA 3.692 3.692 3.931 -0.239 RESID 12 (S): CB 62.945 62.945 62.664 0.281 RESID 12 (S): H 8.513 8.513 8.032 0.481 RESID 13 (E): HA 3.830 3.830 3.732 0.098 RESID 13 (E): CA 59.100 59.100 59.436 -0.336 RESID 13 (E): CB 29.300 29.300 29.494 -0.194 RESID 13 (E): H 8.199 8.199 8.046 0.153 RESID 14 (H): HA 4.267 4.267 4.082 0.185 RESID 14 (H): CA 58.635 58.635 59.272 -0.637 RESID 14 (H): CB 27.075 27.075 29.225 -2.150 RESID 14 (H): H 8.250 8.250 8.131 0.119 RESID 15 (C): HA 3.744 3.744 3.646 0.098 RESID 15 (C): CA 59.908 59.908 62.186 -2.278 RESID 15 (C): CB 39.359 39.359 25.419 13.940 RESID 15 (C): H 8.419 8.419 7.817 0.602 RESID 16 (R): HA 3.595 3.595 3.910 -0.315 RESID 16 (R): CA 60.189 60.189 58.984 1.205 RESID 16 (R): CB 30.308 30.308 29.816 0.492 RESID 16 (R): H 8.081 8.081 8.323 -0.242 RESID 17 (A): HA 4.079 4.079 4.097 -0.018 RESID 17 (A): CA 54.160 54.160 54.359 -0.200 RESID 17 (A): CB 17.772 17.772 18.242 -0.470 RESID 17 (A): H 7.763 7.763 7.961 -0.198 RESID 18 (L): HA 4.007 4.007 4.046 -0.039 RESID 18 (L): CB 42.373 42.373 42.066 0.307 RESID 18 (L): H 7.265 7.265 7.131 0.134 RESID 20 (G): CA 47.074 47.074 46.164 0.910 RESID 20 (G): H 9.107 9.107 8.690 0.417 RESID 21 (G): CA 44.531 44.531 44.802 -0.271 RESID 21 (G): H 8.671 8.671 8.123 0.548 RESID 22 (R): N 119.872 119.872 121.832 -1.960 RESID 22 (R): HA 3.993 3.993 4.069 -0.076 RESID 22 (R): CA 56.615 56.615 55.751 0.864 RESID 22 (R): CB 30.724 30.724 29.796 0.928 RESID 22 (R): H 6.965 6.965 7.497 -0.532 RESID 23 (T): HA 4.277 4.277 4.201 0.076 RESID 23 (T): CB 70.344 70.344 69.511 0.833 RESID 23 (T): H 8.837 8.837 8.100 0.737 RESID 24 (G): CA 45.157 45.157 45.071 0.086 RESID 24 (G): H 7.354 7.354 7.150 0.204 RESID 25 (G): CA 46.801 46.801 44.975 1.825 RESID 25 (G): H 8.054 8.054 7.772 0.281 RESID 26 (Y): HA 4.774 4.774 4.966 -0.192 RESID 26 (Y): CB 39.721 39.721 41.997 -2.276 RESID 26 (Y): H 8.932 8.932 8.886 0.046 RESID 27 (C): HA 5.188 5.188 5.701 -0.513 RESID 27 (C): CA 52.852 52.852 57.744 -4.892 RESID 27 (C): CB 37.300 37.300 29.952 7.348 RESID 27 (C): H 8.753 8.753 8.619 0.134 RESID 28 (A): HA 4.654 4.654 4.630 0.024 RESID 28 (A): CA 50.603 50.603 50.614 -0.011 RESID 28 (A): CB 20.758 20.758 21.704 -0.947 RESID 28 (A): H 9.122 9.122 9.236 -0.114 RESID 29 (G): CA 44.708 44.708 44.602 0.106 RESID 29 (G): H 8.548 8.548 8.090 0.458 RESID 30 (P): HA 4.348 4.348 4.179 0.169 RESID 30 (P): CB 31.840 31.840 32.104 -0.264 RESID 31 (W): HA 4.800 4.800 4.543 0.257 RESID 31 (W): CB 27.706 27.706 29.258 -1.552 RESID 31 (W): H 9.002 9.002 8.006 0.996 RESID 32 (Y): HA 3.882 3.882 4.678 -0.796 RESID 32 (Y): CA 58.010 58.010 56.106 1.904 RESID 32 (Y): CB 35.410 35.410 39.245 -3.835 RESID 32 (Y): H 6.367 6.367 7.075 -0.708 RESID 33 (L): HA 4.450 4.450 4.002 0.448 RESID 33 (L): CA 53.688 53.688 55.180 -1.492 RESID 33 (L): CB 42.778 42.778 42.055 0.723 RESID 34 (G): CA 45.810 45.810 45.321 0.489 RESID 34 (G): H 7.632 7.632 8.330 -0.698 RESID 35 (H): HA 3.705 3.705 4.964 -1.259 RESID 35 (H): CB 25.764 25.764 29.960 -4.196 RESID 35 (H): H 7.334 7.334 8.296 -0.962 RESID 36 (P): HA 3.874 3.874 4.559 -0.685 RESID 36 (P): CA 64.072 64.072 63.606 0.466 RESID 37 (T): HA 4.356 4.356 4.466 -0.110 RESID 37 (T): CB 69.525 69.525 69.305 0.220 RESID 37 (T): H 8.185 8.185 8.264 -0.079 RESID 38 (C): HA 5.026 5.026 4.980 0.046 RESID 38 (C): CA 57.050 57.050 58.757 -1.707 RESID 38 (C): CB 34.921 34.921 28.579 6.342 RESID 38 (C): H 9.046 9.046 9.136 -0.090 RESID 39 (T): HA 4.277 4.277 4.630 -0.353 RESID 39 (T): CB 70.474 70.474 70.578 -0.104 RESID 39 (T): H 9.272 9.272 9.043 0.229 RESID 40 (C): HA 5.467 5.467 4.499 0.968 RESID 40 (C): CA 52.065 52.065 57.664 -5.599 RESID 40 (C): CB 35.086 35.086 28.614 6.472 RESID 40 (C): H 8.658 8.658 8.810 -0.152 RESID 41 (S): HA 4.771 4.771 4.889 -0.118 RESID 41 (S): CB 66.158 66.158 64.135 2.023 RESID 41 (S): H 8.680 8.680 8.400 0.280 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.225 ----- -0.410 RESID 4 (C): ----- -0.335 ----- ----- 9.742 -0.134 RESID 5 (P): ----- 0.232 ----- -0.526 3.065 ----- RESID 6 (G): ----- ----- ----- 1.665 ----- 0.564 RESID 7 (D): ----- 0.025 ----- 0.061 -0.079 0.325 RESID 8 (A): ----- -0.226 ----- ----- -0.163 0.251 RESID 9 (Y): ----- 0.226 ----- ----- -1.175 0.116 RESID 10 (Q): ----- -0.142 ----- -0.340 -0.115 -0.836 RESID 11 (C): ----- 0.609 ----- -3.186 10.426 -0.421 RESID 12 (S): 0.803 -0.239 ----- ----- 0.281 0.481 RESID 13 (E): ----- 0.098 ----- -0.336 -0.194 0.153 RESID 14 (H): ----- 0.185 ----- -0.637 -2.150 0.119 RESID 15 (C): ----- 0.098 ----- -2.278 13.940 0.602 RESID 16 (R): ----- -0.315 ----- 1.205 0.492 -0.242 RESID 17 (A): ----- -0.018 ----- -0.200 -0.470 -0.198 RESID 18 (L): ----- -0.039 ----- ----- 0.307 0.134 RESID 20 (G): ----- ----- ----- 0.910 ----- 0.417 RESID 21 (G): ----- ----- ----- -0.271 ----- 0.548 RESID 22 (R): -1.960 -0.076 ----- 0.864 0.928 -0.532 RESID 23 (T): ----- 0.076 ----- ----- 0.833 0.737 RESID 24 (G): ----- ----- ----- 0.086 ----- 0.204 RESID 25 (G): ----- ----- ----- 1.825 ----- 0.281 RESID 26 (Y): ----- -0.192 ----- ----- -2.276 0.046 RESID 27 (C): ----- -0.513 ----- -4.892 7.348 0.134 RESID 28 (A): ----- 0.024 ----- -0.011 -0.947 -0.114 RESID 29 (G): ----- ----- ----- 0.106 ----- 0.458 RESID 30 (P): ----- 0.169 ----- ----- -0.264 ----- RESID 31 (W): ----- 0.257 ----- ----- -1.552 0.996 RESID 32 (Y): ----- -0.796 ----- 1.904 -3.835 -0.708 RESID 33 (L): ----- 0.448 ----- -1.492 0.723 ----- RESID 34 (G): ----- ----- ----- 0.489 ----- -0.698 RESID 35 (H): ----- -1.259 ----- ----- -4.196 -0.962 RESID 36 (P): ----- -0.685 ----- 0.466 ----- ----- RESID 37 (T): ----- -0.110 ----- ----- 0.220 -0.079 RESID 38 (C): ----- 0.046 ----- -1.707 6.342 -0.090 RESID 39 (T): ----- -0.353 ----- ----- -0.104 0.229 RESID 40 (C): ----- 0.968 ----- -5.599 6.472 -0.152 RESID 41 (S): ----- -0.118 ----- ----- 2.023 0.280 DATA CS_STAT_INFO N RMS: 1.498 ppm Count: 2 Average Difference: 0.578 +/- 1.954 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 47 Average Difference: -0.019 +/- 0.422 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: 1.866 ppm Count: 26 Average Difference: 0.440 +/- 1.849 ppm DATA CS_STAT_INFO CB RMS: 4.464 ppm Count: 30 Average Difference: -1.548 +/- 4.259 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 35 Average Difference: -0.048 +/- 0.454 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.221 -0.250 RESID 2 (F): CA 59.042 59.042 58.311 0.731 RESID 2 (F): CB 37.320 37.320 36.587 0.733 RESID 2 (F): H 8.600 8.600 8.099 0.501 RESID 3 (G): CA 44.873 44.873 45.103 -0.230 RESID 3 (G): H 8.004 8.004 8.417 -0.413 RESID 4 (C): HA 4.773 4.773 5.197 -0.424 RESID 4 (C): CB 37.787 37.787 28.555 9.232 RESID 4 (C): H 7.575 7.575 7.691 -0.116 RESID 5 (P): HA 4.689 4.689 4.437 0.252 RESID 5 (P): CA 63.109 63.109 63.721 -0.612 RESID 5 (P): CB 35.383 35.383 32.314 3.069 RESID 6 (G): CA 46.594 46.594 44.858 1.736 RESID 6 (G): H 8.907 8.907 8.359 0.548 RESID 7 (D): HA 5.007 5.007 4.987 0.020 RESID 7 (D): CA 52.476 52.476 52.584 -0.108 RESID 7 (D): CB 40.265 40.265 42.621 -2.357 RESID 7 (D): H 8.466 8.466 8.301 0.165 RESID 8 (A): HA 3.997 3.997 4.451 -0.454 RESID 8 (A): CB 18.899 18.899 19.337 -0.438 RESID 8 (A): H 8.560 8.560 8.733 -0.173 RESID 9 (Y): HA 4.310 4.310 4.039 0.271 RESID 9 (Y): CB 37.479 37.479 38.893 -1.414 RESID 9 (Y): H 8.432 8.432 8.890 -0.458 RESID 10 (Q): HA 3.944 3.944 4.282 -0.338 RESID 10 (Q): CA 58.635 58.635 58.896 -0.261 RESID 10 (Q): CB 28.359 28.359 28.498 -0.139 RESID 10 (Q): H 7.861 7.861 9.116 -1.255 RESID 11 (C): HA 4.887 4.887 4.309 0.578 RESID 11 (C): CA 58.558 58.558 61.559 -3.001 RESID 11 (C): CB 35.874 35.874 25.386 10.488 RESID 11 (C): H 7.341 7.341 8.332 -0.991 RESID 12 (S): N 117.382 117.382 116.645 0.737 RESID 12 (S): HA 3.692 3.692 3.933 -0.241 RESID 12 (S): CB 62.945 62.945 62.651 0.294 RESID 12 (S): H 8.513 8.513 8.252 0.261 RESID 13 (E): HA 3.830 3.830 3.747 0.083 RESID 13 (E): CA 59.100 59.100 59.398 -0.298 RESID 13 (E): CB 29.300 29.300 29.520 -0.220 RESID 13 (E): H 8.199 8.199 7.950 0.249 RESID 14 (H): HA 4.267 4.267 4.098 0.169 RESID 14 (H): CA 58.635 58.635 59.316 -0.681 RESID 14 (H): CB 27.075 27.075 29.344 -2.269 RESID 14 (H): H 8.250 8.250 8.183 0.067 RESID 15 (C): HA 3.744 3.744 3.795 -0.051 RESID 15 (C): CA 59.908 59.908 62.715 -2.807 RESID 15 (C): CB 39.359 39.359 25.660 13.699 RESID 15 (C): H 8.419 8.419 7.916 0.503 RESID 16 (R): HA 3.595 3.595 4.023 -0.428 RESID 16 (R): CA 60.189 60.189 58.902 1.287 RESID 16 (R): CB 30.308 30.308 29.888 0.420 RESID 16 (R): H 8.081 8.081 8.306 -0.225 RESID 17 (A): HA 4.079 4.079 4.092 -0.013 RESID 17 (A): CA 54.160 54.160 54.389 -0.229 RESID 17 (A): CB 17.772 17.772 18.203 -0.431 RESID 17 (A): H 7.763 7.763 7.730 0.033 RESID 18 (L): HA 4.007 4.007 3.990 0.017 RESID 18 (L): CB 42.373 42.373 42.019 0.354 RESID 18 (L): H 7.265 7.265 7.083 0.182 RESID 20 (G): CA 47.074 47.074 46.316 0.758 RESID 20 (G): H 9.107 9.107 8.699 0.408 RESID 21 (G): CA 44.531 44.531 44.807 -0.276 RESID 21 (G): H 8.671 8.671 8.112 0.559 RESID 22 (R): N 119.872 119.872 121.536 -1.664 RESID 22 (R): HA 3.993 3.993 3.973 0.020 RESID 22 (R): CA 56.615 56.615 55.791 0.824 RESID 22 (R): CB 30.724 30.724 29.853 0.871 RESID 22 (R): H 6.965 6.965 7.500 -0.535 RESID 23 (T): HA 4.277 4.277 4.328 -0.051 RESID 23 (T): CB 70.344 70.344 69.725 0.619 RESID 23 (T): H 8.837 8.837 8.339 0.498 RESID 24 (G): CA 45.157 45.157 45.214 -0.056 RESID 24 (G): H 7.354 7.354 7.200 0.154 RESID 25 (G): CA 46.801 46.801 45.107 1.694 RESID 25 (G): H 8.054 8.054 7.702 0.351 RESID 26 (Y): HA 4.774 4.774 4.950 -0.176 RESID 26 (Y): CB 39.721 39.721 42.207 -2.486 RESID 26 (Y): H 8.932 8.932 8.918 0.014 RESID 27 (C): HA 5.188 5.188 5.614 -0.426 RESID 27 (C): CA 52.852 52.852 58.054 -5.202 RESID 27 (C): CB 37.300 37.300 28.694 8.606 RESID 27 (C): H 8.753 8.753 8.771 -0.018 RESID 28 (A): HA 4.654 4.654 4.720 -0.066 RESID 28 (A): CA 50.603 50.603 50.677 -0.074 RESID 28 (A): CB 20.758 20.758 22.000 -1.242 RESID 28 (A): H 9.122 9.122 9.136 -0.014 RESID 29 (G): CA 44.708 44.708 44.371 0.337 RESID 29 (G): H 8.548 8.548 8.364 0.184 RESID 30 (P): HA 4.348 4.348 4.385 -0.037 RESID 30 (P): CB 31.840 31.840 32.039 -0.199 RESID 31 (W): HA 4.800 4.800 4.454 0.346 RESID 31 (W): CB 27.706 27.706 29.120 -1.414 RESID 31 (W): H 9.002 9.002 8.232 0.770 RESID 32 (Y): HA 3.882 3.882 4.678 -0.796 RESID 32 (Y): CA 58.010 58.010 56.067 1.943 RESID 32 (Y): CB 35.410 35.410 39.248 -3.838 RESID 32 (Y): H 6.367 6.367 7.069 -0.702 RESID 33 (L): HA 4.450 4.450 4.003 0.447 RESID 33 (L): CA 53.688 53.688 55.161 -1.473 RESID 33 (L): CB 42.778 42.778 42.039 0.739 RESID 34 (G): CA 45.810 45.810 45.320 0.490 RESID 34 (G): H 7.632 7.632 8.331 -0.699 RESID 35 (H): HA 3.705 3.705 4.983 -1.278 RESID 35 (H): CB 25.764 25.764 29.992 -4.228 RESID 35 (H): H 7.334 7.334 8.336 -1.002 RESID 36 (P): HA 3.874 3.874 4.387 -0.513 RESID 36 (P): CA 64.072 64.072 63.614 0.458 RESID 37 (T): HA 4.356 4.356 4.468 -0.112 RESID 37 (T): CB 69.525 69.525 69.694 -0.168 RESID 37 (T): H 8.185 8.185 8.173 0.012 RESID 38 (C): HA 5.026 5.026 4.941 0.085 RESID 38 (C): CA 57.050 57.050 58.774 -1.724 RESID 38 (C): CB 34.921 34.921 27.639 7.282 RESID 38 (C): H 9.046 9.046 9.168 -0.121 RESID 39 (T): HA 4.277 4.277 4.701 -0.424 RESID 39 (T): CB 70.474 70.474 71.141 -0.667 RESID 39 (T): H 9.272 9.272 9.229 0.043 RESID 40 (C): HA 5.467 5.467 4.617 0.850 RESID 40 (C): CA 52.065 52.065 58.045 -5.980 RESID 40 (C): CB 35.086 35.086 28.461 6.625 RESID 40 (C): H 8.658 8.658 8.835 -0.177 RESID 41 (S): HA 4.771 4.771 4.866 -0.095 RESID 41 (S): CB 66.158 66.158 64.667 1.491 RESID 41 (S): H 8.680 8.680 8.567 0.113 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.230 ----- -0.413 RESID 4 (C): ----- -0.424 ----- ----- 9.232 -0.116 RESID 5 (P): ----- 0.252 ----- -0.612 3.069 ----- RESID 6 (G): ----- ----- ----- 1.736 ----- 0.548 RESID 7 (D): ----- 0.020 ----- -0.108 -2.357 0.165 RESID 8 (A): ----- -0.454 ----- ----- -0.438 -0.173 RESID 9 (Y): ----- 0.271 ----- ----- -1.414 -0.458 RESID 10 (Q): ----- -0.338 ----- -0.261 -0.139 -1.255 RESID 11 (C): ----- 0.578 ----- -3.001 10.488 -0.991 RESID 12 (S): 0.737 -0.241 ----- ----- 0.294 0.261 RESID 13 (E): ----- 0.083 ----- -0.298 -0.220 0.249 RESID 14 (H): ----- 0.169 ----- -0.681 -2.269 0.067 RESID 15 (C): ----- -0.051 ----- -2.807 13.699 0.503 RESID 16 (R): ----- -0.428 ----- 1.287 0.420 -0.225 RESID 17 (A): ----- -0.013 ----- -0.229 -0.431 0.033 RESID 18 (L): ----- 0.017 ----- ----- 0.354 0.182 RESID 20 (G): ----- ----- ----- 0.758 ----- 0.408 RESID 21 (G): ----- ----- ----- -0.276 ----- 0.559 RESID 22 (R): -1.664 0.020 ----- 0.824 0.871 -0.535 RESID 23 (T): ----- -0.051 ----- ----- 0.619 0.498 RESID 24 (G): ----- ----- ----- -0.056 ----- 0.154 RESID 25 (G): ----- ----- ----- 1.694 ----- 0.351 RESID 26 (Y): ----- -0.176 ----- ----- -2.486 0.014 RESID 27 (C): ----- -0.426 ----- -5.202 8.606 -0.018 RESID 28 (A): ----- -0.066 ----- -0.074 -1.242 -0.014 RESID 29 (G): ----- ----- ----- 0.337 ----- 0.184 RESID 30 (P): ----- -0.037 ----- ----- -0.199 ----- RESID 31 (W): ----- 0.346 ----- ----- -1.414 0.770 RESID 32 (Y): ----- -0.796 ----- 1.943 -3.838 -0.702 RESID 33 (L): ----- 0.447 ----- -1.473 0.739 ----- RESID 34 (G): ----- ----- ----- 0.490 ----- -0.699 RESID 35 (H): ----- -1.278 ----- ----- -4.228 -1.002 RESID 36 (P): ----- -0.513 ----- 0.458 ----- ----- RESID 37 (T): ----- -0.112 ----- ----- -0.168 0.012 RESID 38 (C): ----- 0.085 ----- -1.724 7.282 -0.121 RESID 39 (T): ----- -0.424 ----- ----- -0.667 0.043 RESID 40 (C): ----- 0.850 ----- -5.980 6.625 -0.177 RESID 41 (S): ----- -0.095 ----- ----- 1.491 0.113 DATA CS_STAT_INFO N RMS: 1.287 ppm Count: 2 Average Difference: 0.463 +/- 1.698 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 47 Average Difference: 0.014 +/- 0.422 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: 1.958 ppm Count: 26 Average Difference: 0.490 +/- 1.933 ppm DATA CS_STAT_INFO CB RMS: 4.561 ppm Count: 30 Average Difference: -1.434 +/- 4.404 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 35 Average Difference: 0.037 +/- 0.480 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.179 -0.208 RESID 2 (F): CA 59.042 59.042 58.170 0.872 RESID 2 (F): CB 37.320 37.320 36.453 0.867 RESID 2 (F): H 8.600 8.600 8.161 0.439 RESID 3 (G): CA 44.873 44.873 45.069 -0.196 RESID 3 (G): H 8.004 8.004 8.345 -0.341 RESID 4 (C): HA 4.773 4.773 5.188 -0.415 RESID 4 (C): CB 37.787 37.787 28.447 9.340 RESID 4 (C): H 7.575 7.575 7.733 -0.158 RESID 5 (P): HA 4.689 4.689 4.442 0.247 RESID 5 (P): CA 63.109 63.109 63.680 -0.571 RESID 5 (P): CB 35.383 35.383 32.355 3.028 RESID 6 (G): CA 46.594 46.594 44.906 1.688 RESID 6 (G): H 8.907 8.907 8.345 0.562 RESID 7 (D): HA 5.007 5.007 4.999 0.008 RESID 7 (D): CA 52.476 52.476 52.459 0.017 RESID 7 (D): CB 40.265 40.265 41.746 -1.481 RESID 7 (D): H 8.466 8.466 8.250 0.216 RESID 8 (A): HA 3.997 3.997 4.325 -0.328 RESID 8 (A): CB 18.899 18.899 19.118 -0.219 RESID 8 (A): H 8.560 8.560 8.831 -0.271 RESID 9 (Y): HA 4.310 4.310 4.060 0.250 RESID 9 (Y): CB 37.479 37.479 38.794 -1.315 RESID 9 (Y): H 8.432 8.432 8.799 -0.367 RESID 10 (Q): HA 3.944 3.944 3.960 -0.016 RESID 10 (Q): CA 58.635 58.635 59.007 -0.372 RESID 10 (Q): CB 28.359 28.359 28.411 -0.052 RESID 10 (Q): H 7.861 7.861 8.859 -0.998 RESID 11 (C): HA 4.887 4.887 4.284 0.603 RESID 11 (C): CA 58.558 58.558 61.736 -3.178 RESID 11 (C): CB 35.874 35.874 25.411 10.463 RESID 11 (C): H 7.341 7.341 8.004 -0.663 RESID 12 (S): N 117.382 117.382 116.499 0.883 RESID 12 (S): HA 3.692 3.692 3.951 -0.259 RESID 12 (S): CB 62.945 62.945 62.688 0.257 RESID 12 (S): H 8.513 8.513 8.167 0.346 RESID 13 (E): HA 3.830 3.830 3.748 0.082 RESID 13 (E): CA 59.100 59.100 59.330 -0.230 RESID 13 (E): CB 29.300 29.300 29.486 -0.186 RESID 13 (E): H 8.199 8.199 8.065 0.134 RESID 14 (H): HA 4.267 4.267 4.147 0.120 RESID 14 (H): CA 58.635 58.635 59.435 -0.800 RESID 14 (H): CB 27.075 27.075 29.438 -2.363 RESID 14 (H): H 8.250 8.250 8.267 -0.017 RESID 15 (C): HA 3.744 3.744 3.680 0.064 RESID 15 (C): CA 59.908 59.908 62.504 -2.596 RESID 15 (C): CB 39.359 39.359 25.662 13.697 RESID 15 (C): H 8.419 8.419 7.860 0.559 RESID 16 (R): HA 3.595 3.595 3.898 -0.303 RESID 16 (R): CA 60.189 60.189 58.885 1.304 RESID 16 (R): CB 30.308 30.308 29.857 0.451 RESID 16 (R): H 8.081 8.081 8.255 -0.174 RESID 17 (A): HA 4.079 4.079 4.108 -0.029 RESID 17 (A): CA 54.160 54.160 54.303 -0.143 RESID 17 (A): CB 17.772 17.772 18.254 -0.482 RESID 17 (A): H 7.763 7.763 7.945 -0.182 RESID 18 (L): HA 4.007 4.007 4.027 -0.020 RESID 18 (L): CB 42.373 42.373 42.078 0.295 RESID 18 (L): H 7.265 7.265 7.115 0.150 RESID 20 (G): CA 47.074 47.074 46.313 0.761 RESID 20 (G): H 9.107 9.107 8.708 0.399 RESID 21 (G): CA 44.531 44.531 44.774 -0.243 RESID 21 (G): H 8.671 8.671 8.096 0.575 RESID 22 (R): N 119.872 119.872 121.739 -1.867 RESID 22 (R): HA 3.993 3.993 3.885 0.108 RESID 22 (R): CA 56.615 56.615 56.016 0.599 RESID 22 (R): CB 30.724 30.724 29.756 0.968 RESID 22 (R): H 6.965 6.965 7.543 -0.578 RESID 23 (T): HA 4.277 4.277 4.305 -0.028 RESID 23 (T): CB 70.344 70.344 69.652 0.692 RESID 23 (T): H 8.837 8.837 8.162 0.675 RESID 24 (G): CA 45.157 45.157 45.175 -0.018 RESID 24 (G): H 7.354 7.354 7.214 0.140 RESID 25 (G): CA 46.801 46.801 45.058 1.743 RESID 25 (G): H 8.054 8.054 7.756 0.298 RESID 26 (Y): HA 4.774 4.774 4.952 -0.178 RESID 26 (Y): CB 39.721 39.721 42.185 -2.464 RESID 26 (Y): H 8.932 8.932 8.960 -0.028 RESID 27 (C): HA 5.188 5.188 5.509 -0.321 RESID 27 (C): CA 52.852 52.852 57.988 -5.136 RESID 27 (C): CB 37.300 37.300 28.292 9.008 RESID 27 (C): H 8.753 8.753 8.734 0.019 RESID 28 (A): HA 4.654 4.654 4.664 -0.010 RESID 28 (A): CA 50.603 50.603 50.026 0.577 RESID 28 (A): CB 20.758 20.758 22.267 -1.509 RESID 28 (A): H 9.122 9.122 9.056 0.066 RESID 29 (G): CA 44.708 44.708 44.617 0.091 RESID 29 (G): H 8.548 8.548 8.334 0.214 RESID 30 (P): HA 4.348 4.348 4.103 0.245 RESID 30 (P): CB 31.840 31.840 32.033 -0.193 RESID 31 (W): HA 4.800 4.800 4.496 0.304 RESID 31 (W): CB 27.706 27.706 29.078 -1.371 RESID 31 (W): H 9.002 9.002 8.186 0.816 RESID 32 (Y): HA 3.882 3.882 4.776 -0.894 RESID 32 (Y): CA 58.010 58.010 55.441 2.568 RESID 32 (Y): CB 35.410 35.410 39.985 -4.575 RESID 32 (Y): H 6.367 6.367 6.768 -0.401 RESID 33 (L): HA 4.450 4.450 3.991 0.459 RESID 33 (L): CA 53.688 53.688 55.306 -1.618 RESID 33 (L): CB 42.778 42.778 41.877 0.901 RESID 34 (G): CA 45.810 45.810 45.201 0.609 RESID 34 (G): H 7.632 7.632 8.253 -0.621 RESID 35 (H): HA 3.705 3.705 4.951 -1.246 RESID 35 (H): CB 25.764 25.764 30.135 -4.371 RESID 35 (H): H 7.334 7.334 8.370 -1.036 RESID 36 (P): HA 3.874 3.874 4.588 -0.714 RESID 36 (P): CA 64.072 64.072 63.515 0.557 RESID 37 (T): HA 4.356 4.356 4.495 -0.139 RESID 37 (T): CB 69.525 69.525 69.519 0.006 RESID 37 (T): H 8.185 8.185 8.233 -0.048 RESID 38 (C): HA 5.026 5.026 4.998 0.028 RESID 38 (C): CA 57.050 57.050 58.684 -1.634 RESID 38 (C): CB 34.921 34.921 28.247 6.674 RESID 38 (C): H 9.046 9.046 9.199 -0.153 RESID 39 (T): HA 4.277 4.277 4.626 -0.349 RESID 39 (T): CB 70.474 70.474 70.377 0.097 RESID 39 (T): H 9.272 9.272 9.068 0.204 RESID 40 (C): HA 5.467 5.467 4.441 1.026 RESID 40 (C): CA 52.065 52.065 57.624 -5.559 RESID 40 (C): CB 35.086 35.086 28.834 6.252 RESID 40 (C): H 8.658 8.658 8.798 -0.140 RESID 41 (S): HA 4.771 4.771 4.920 -0.149 RESID 41 (S): CB 66.158 66.158 64.278 1.880 RESID 41 (S): H 8.680 8.680 8.406 0.274 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.196 ----- -0.341 RESID 4 (C): ----- -0.415 ----- ----- 9.340 -0.158 RESID 5 (P): ----- 0.247 ----- -0.571 3.028 ----- RESID 6 (G): ----- ----- ----- 1.688 ----- 0.562 RESID 7 (D): ----- 0.008 ----- 0.017 -1.481 0.216 RESID 8 (A): ----- -0.328 ----- ----- -0.219 -0.271 RESID 9 (Y): ----- 0.250 ----- ----- -1.315 -0.367 RESID 10 (Q): ----- -0.016 ----- -0.372 -0.052 -0.998 RESID 11 (C): ----- 0.603 ----- -3.178 10.463 -0.663 RESID 12 (S): 0.883 -0.259 ----- ----- 0.257 0.346 RESID 13 (E): ----- 0.082 ----- -0.230 -0.186 0.134 RESID 14 (H): ----- 0.120 ----- -0.800 -2.363 -0.017 RESID 15 (C): ----- 0.064 ----- -2.596 13.697 0.559 RESID 16 (R): ----- -0.303 ----- 1.304 0.451 -0.174 RESID 17 (A): ----- -0.029 ----- -0.143 -0.482 -0.182 RESID 18 (L): ----- -0.020 ----- ----- 0.295 0.150 RESID 20 (G): ----- ----- ----- 0.761 ----- 0.399 RESID 21 (G): ----- ----- ----- -0.243 ----- 0.575 RESID 22 (R): -1.867 0.108 ----- 0.599 0.968 -0.578 RESID 23 (T): ----- -0.028 ----- ----- 0.692 0.675 RESID 24 (G): ----- ----- ----- -0.018 ----- 0.140 RESID 25 (G): ----- ----- ----- 1.743 ----- 0.298 RESID 26 (Y): ----- -0.178 ----- ----- -2.464 -0.028 RESID 27 (C): ----- -0.321 ----- -5.136 9.008 0.019 RESID 28 (A): ----- -0.010 ----- 0.577 -1.509 0.066 RESID 29 (G): ----- ----- ----- 0.091 ----- 0.214 RESID 30 (P): ----- 0.245 ----- ----- -0.193 ----- RESID 31 (W): ----- 0.304 ----- ----- -1.371 0.816 RESID 32 (Y): ----- -0.894 ----- 2.568 -4.575 -0.401 RESID 33 (L): ----- 0.459 ----- -1.618 0.901 ----- RESID 34 (G): ----- ----- ----- 0.609 ----- -0.621 RESID 35 (H): ----- -1.246 ----- ----- -4.371 -1.036 RESID 36 (P): ----- -0.714 ----- 0.557 ----- ----- RESID 37 (T): ----- -0.139 ----- ----- 0.006 -0.048 RESID 38 (C): ----- 0.028 ----- -1.634 6.674 -0.153 RESID 39 (T): ----- -0.349 ----- ----- 0.097 0.204 RESID 40 (C): ----- 1.026 ----- -5.559 6.252 -0.140 RESID 41 (S): ----- -0.149 ----- ----- 1.880 0.274 DATA CS_STAT_INFO N RMS: 1.460 ppm Count: 2 Average Difference: 0.492 +/- 1.945 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 47 Average Difference: -0.011 +/- 0.432 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: 1.937 ppm Count: 26 Average Difference: 0.420 +/- 1.929 ppm DATA CS_STAT_INFO CB RMS: 4.565 ppm Count: 30 Average Difference: -1.476 +/- 4.394 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 35 Average Difference: 0.003 +/- 0.446 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.180 -0.209 RESID 2 (F): CA 59.042 59.042 58.236 0.806 RESID 2 (F): CB 37.320 37.320 36.436 0.884 RESID 2 (F): H 8.600 8.600 8.094 0.506 RESID 3 (G): CA 44.873 44.873 45.151 -0.278 RESID 3 (G): H 8.004 8.004 8.392 -0.388 RESID 4 (C): HA 4.773 4.773 5.202 -0.429 RESID 4 (C): CB 37.787 37.787 28.552 9.236 RESID 4 (C): H 7.575 7.575 7.713 -0.138 RESID 5 (P): HA 4.689 4.689 4.441 0.248 RESID 5 (P): CA 63.109 63.109 63.714 -0.605 RESID 5 (P): CB 35.383 35.383 32.486 2.897 RESID 6 (G): CA 46.594 46.594 44.832 1.762 RESID 6 (G): H 8.907 8.907 8.446 0.461 RESID 7 (D): HA 5.007 5.007 4.986 0.021 RESID 7 (D): CA 52.476 52.476 52.587 -0.111 RESID 7 (D): CB 40.265 40.265 42.574 -2.309 RESID 7 (D): H 8.466 8.466 8.284 0.182 RESID 8 (A): HA 3.997 3.997 4.432 -0.435 RESID 8 (A): CB 18.899 18.899 19.458 -0.559 RESID 8 (A): H 8.560 8.560 8.711 -0.151 RESID 9 (Y): HA 4.310 4.310 4.041 0.269 RESID 9 (Y): CB 37.479 37.479 38.769 -1.290 RESID 9 (Y): H 8.432 8.432 8.863 -0.431 RESID 10 (Q): HA 3.944 3.944 4.143 -0.199 RESID 10 (Q): CA 58.635 58.635 58.955 -0.320 RESID 10 (Q): CB 28.359 28.359 28.379 -0.020 RESID 10 (Q): H 7.861 7.861 9.088 -1.227 RESID 11 (C): HA 4.887 4.887 4.304 0.583 RESID 11 (C): CA 58.558 58.558 61.517 -2.959 RESID 11 (C): CB 35.874 35.874 25.375 10.499 RESID 11 (C): H 7.341 7.341 8.343 -1.002 RESID 12 (S): N 117.382 117.382 116.572 0.810 RESID 12 (S): HA 3.692 3.692 3.911 -0.219 RESID 12 (S): CB 62.945 62.945 62.636 0.309 RESID 12 (S): H 8.513 8.513 8.132 0.381 RESID 13 (E): HA 3.830 3.830 3.734 0.096 RESID 13 (E): CA 59.100 59.100 59.483 -0.383 RESID 13 (E): CB 29.300 29.300 29.490 -0.190 RESID 13 (E): H 8.199 8.199 7.977 0.222 RESID 14 (H): HA 4.267 4.267 4.110 0.157 RESID 14 (H): CA 58.635 58.635 59.342 -0.707 RESID 14 (H): CB 27.075 27.075 29.374 -2.299 RESID 14 (H): H 8.250 8.250 8.127 0.123 RESID 15 (C): HA 3.744 3.744 3.756 -0.012 RESID 15 (C): CA 59.908 59.908 62.666 -2.758 RESID 15 (C): CB 39.359 39.359 25.670 13.689 RESID 15 (C): H 8.419 8.419 7.880 0.539 RESID 16 (R): HA 3.595 3.595 3.900 -0.305 RESID 16 (R): CA 60.189 60.189 58.887 1.302 RESID 16 (R): CB 30.308 30.308 29.893 0.415 RESID 16 (R): H 8.081 8.081 8.321 -0.240 RESID 17 (A): HA 4.079 4.079 4.102 -0.023 RESID 17 (A): CA 54.160 54.160 54.406 -0.246 RESID 17 (A): CB 17.772 17.772 18.248 -0.476 RESID 17 (A): H 7.763 7.763 7.982 -0.219 RESID 18 (L): HA 4.007 4.007 4.010 -0.003 RESID 18 (L): CB 42.373 42.373 42.058 0.315 RESID 18 (L): H 7.265 7.265 7.115 0.150 RESID 20 (G): CA 47.074 47.074 46.312 0.762 RESID 20 (G): H 9.107 9.107 8.694 0.413 RESID 21 (G): CA 44.531 44.531 44.761 -0.231 RESID 21 (G): H 8.671 8.671 8.118 0.553 RESID 22 (R): N 119.872 119.872 121.716 -1.844 RESID 22 (R): HA 3.993 3.993 3.977 0.016 RESID 22 (R): CA 56.615 56.615 55.873 0.742 RESID 22 (R): CB 30.724 30.724 29.792 0.932 RESID 22 (R): H 6.965 6.965 7.492 -0.527 RESID 23 (T): HA 4.277 4.277 4.344 -0.067 RESID 23 (T): CB 70.344 70.344 69.718 0.626 RESID 23 (T): H 8.837 8.837 8.264 0.573 RESID 24 (G): CA 45.157 45.157 45.181 -0.024 RESID 24 (G): H 7.354 7.354 7.285 0.069 RESID 25 (G): CA 46.801 46.801 45.142 1.659 RESID 25 (G): H 8.054 8.054 7.215 0.839 RESID 26 (Y): HA 4.774 4.774 4.890 -0.116 RESID 26 (Y): CB 39.721 39.721 42.639 -2.918 RESID 26 (Y): H 8.932 8.932 8.980 -0.048 RESID 27 (C): HA 5.188 5.188 5.571 -0.383 RESID 27 (C): CA 52.852 52.852 58.017 -5.165 RESID 27 (C): CB 37.300 37.300 28.878 8.422 RESID 27 (C): H 8.753 8.753 8.775 -0.022 RESID 28 (A): HA 4.654 4.654 4.766 -0.112 RESID 28 (A): CA 50.603 50.603 50.609 -0.006 RESID 28 (A): CB 20.758 20.758 22.015 -1.257 RESID 28 (A): H 9.122 9.122 9.042 0.080 RESID 29 (G): CA 44.708 44.708 44.568 0.140 RESID 29 (G): H 8.548 8.548 8.341 0.207 RESID 30 (P): HA 4.348 4.348 4.125 0.223 RESID 30 (P): CB 31.840 31.840 32.111 -0.271 RESID 31 (W): HA 4.800 4.800 4.457 0.343 RESID 31 (W): CB 27.706 27.706 29.145 -1.439 RESID 31 (W): H 9.002 9.002 8.139 0.863 RESID 32 (Y): HA 3.882 3.882 4.797 -0.915 RESID 32 (Y): CA 58.010 58.010 55.340 2.670 RESID 32 (Y): CB 35.410 35.410 40.062 -4.652 RESID 32 (Y): H 6.367 6.367 6.741 -0.374 RESID 33 (L): HA 4.450 4.450 4.006 0.444 RESID 33 (L): CA 53.688 53.688 55.155 -1.467 RESID 33 (L): CB 42.778 42.778 41.963 0.815 RESID 34 (G): CA 45.810 45.810 45.257 0.554 RESID 34 (G): H 7.632 7.632 8.291 -0.659 RESID 35 (H): HA 3.705 3.705 4.969 -1.264 RESID 35 (H): CB 25.764 25.764 29.965 -4.201 RESID 35 (H): H 7.334 7.334 8.381 -1.047 RESID 36 (P): HA 3.874 3.874 4.576 -0.702 RESID 36 (P): CA 64.072 64.072 63.532 0.540 RESID 37 (T): HA 4.356 4.356 4.478 -0.121 RESID 37 (T): CB 69.525 69.525 69.561 -0.036 RESID 37 (T): H 8.185 8.185 8.191 -0.006 RESID 38 (C): HA 5.026 5.026 4.858 0.168 RESID 38 (C): CA 57.050 57.050 58.798 -1.748 RESID 38 (C): CB 34.921 34.921 28.264 6.657 RESID 38 (C): H 9.046 9.046 9.164 -0.118 RESID 39 (T): HA 4.277 4.277 4.641 -0.364 RESID 39 (T): CB 70.474 70.474 70.372 0.102 RESID 39 (T): H 9.272 9.272 9.101 0.171 RESID 40 (C): HA 5.467 5.467 4.499 0.968 RESID 40 (C): CA 52.065 52.065 57.599 -5.534 RESID 40 (C): CB 35.086 35.086 28.979 6.107 RESID 40 (C): H 8.658 8.658 8.820 -0.162 RESID 41 (S): HA 4.771 4.771 4.999 -0.228 RESID 41 (S): CB 66.158 66.158 64.420 1.738 RESID 41 (S): H 8.680 8.680 8.523 0.157 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.278 ----- -0.388 RESID 4 (C): ----- -0.429 ----- ----- 9.236 -0.138 RESID 5 (P): ----- 0.248 ----- -0.605 2.897 ----- RESID 6 (G): ----- ----- ----- 1.762 ----- 0.461 RESID 7 (D): ----- 0.021 ----- -0.111 -2.309 0.182 RESID 8 (A): ----- -0.435 ----- ----- -0.559 -0.151 RESID 9 (Y): ----- 0.269 ----- ----- -1.290 -0.431 RESID 10 (Q): ----- -0.199 ----- -0.320 -0.020 -1.227 RESID 11 (C): ----- 0.583 ----- -2.959 10.499 -1.002 RESID 12 (S): 0.810 -0.219 ----- ----- 0.309 0.381 RESID 13 (E): ----- 0.096 ----- -0.383 -0.190 0.222 RESID 14 (H): ----- 0.157 ----- -0.707 -2.299 0.123 RESID 15 (C): ----- -0.012 ----- -2.758 13.689 0.539 RESID 16 (R): ----- -0.305 ----- 1.302 0.415 -0.240 RESID 17 (A): ----- -0.023 ----- -0.246 -0.476 -0.219 RESID 18 (L): ----- -0.003 ----- ----- 0.315 0.150 RESID 20 (G): ----- ----- ----- 0.762 ----- 0.413 RESID 21 (G): ----- ----- ----- -0.231 ----- 0.553 RESID 22 (R): -1.844 0.016 ----- 0.742 0.932 -0.527 RESID 23 (T): ----- -0.067 ----- ----- 0.626 0.573 RESID 24 (G): ----- ----- ----- -0.024 ----- 0.069 RESID 25 (G): ----- ----- ----- 1.659 ----- 0.839 RESID 26 (Y): ----- -0.116 ----- ----- -2.918 -0.048 RESID 27 (C): ----- -0.383 ----- -5.165 8.422 -0.022 RESID 28 (A): ----- -0.112 ----- -0.006 -1.257 0.080 RESID 29 (G): ----- ----- ----- 0.140 ----- 0.207 RESID 30 (P): ----- 0.223 ----- ----- -0.271 ----- RESID 31 (W): ----- 0.343 ----- ----- -1.439 0.863 RESID 32 (Y): ----- -0.915 ----- 2.670 -4.652 -0.374 RESID 33 (L): ----- 0.444 ----- -1.467 0.815 ----- RESID 34 (G): ----- ----- ----- 0.554 ----- -0.659 RESID 35 (H): ----- -1.264 ----- ----- -4.201 -1.047 RESID 36 (P): ----- -0.702 ----- 0.540 ----- ----- RESID 37 (T): ----- -0.121 ----- ----- -0.036 -0.006 RESID 38 (C): ----- 0.168 ----- -1.748 6.657 -0.118 RESID 39 (T): ----- -0.364 ----- ----- 0.102 0.171 RESID 40 (C): ----- 0.968 ----- -5.534 6.107 -0.162 RESID 41 (S): ----- -0.228 ----- ----- 1.738 0.157 DATA CS_STAT_INFO N RMS: 1.424 ppm Count: 2 Average Difference: 0.517 +/- 1.877 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 47 Average Difference: 0.000 +/- 0.436 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: 1.934 ppm Count: 26 Average Difference: 0.446 +/- 1.919 ppm DATA CS_STAT_INFO CB RMS: 4.525 ppm Count: 30 Average Difference: -1.391 +/- 4.380 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 35 Average Difference: 0.008 +/- 0.496 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.133 -0.162 RESID 2 (F): CA 59.042 59.042 58.115 0.926 RESID 2 (F): CB 37.320 37.320 36.354 0.966 RESID 2 (F): H 8.600 8.600 8.146 0.454 RESID 3 (G): CA 44.873 44.873 45.173 -0.300 RESID 3 (G): H 8.004 8.004 8.317 -0.313 RESID 4 (C): HA 4.773 4.773 5.207 -0.434 RESID 4 (C): CB 37.787 37.787 28.826 8.961 RESID 4 (C): H 7.575 7.575 7.785 -0.210 RESID 5 (P): HA 4.689 4.689 4.417 0.272 RESID 5 (P): CA 63.109 63.109 63.708 -0.599 RESID 5 (P): CB 35.383 35.383 32.314 3.069 RESID 6 (G): CA 46.594 46.594 44.901 1.693 RESID 6 (G): H 8.907 8.907 8.376 0.531 RESID 7 (D): HA 5.007 5.007 5.024 -0.017 RESID 7 (D): CA 52.476 52.476 52.617 -0.141 RESID 7 (D): CB 40.265 40.265 42.664 -2.399 RESID 7 (D): H 8.466 8.466 8.304 0.162 RESID 8 (A): HA 3.997 3.997 4.397 -0.400 RESID 8 (A): CB 18.899 18.899 19.253 -0.354 RESID 8 (A): H 8.560 8.560 8.780 -0.220 RESID 9 (Y): HA 4.310 4.310 4.052 0.258 RESID 9 (Y): CB 37.479 37.479 38.734 -1.255 RESID 9 (Y): H 8.432 8.432 8.835 -0.403 RESID 10 (Q): HA 3.944 3.944 4.021 -0.077 RESID 10 (Q): CA 58.635 58.635 58.894 -0.259 RESID 10 (Q): CB 28.359 28.359 28.425 -0.066 RESID 10 (Q): H 7.861 7.861 9.031 -1.170 RESID 11 (C): HA 4.887 4.887 4.278 0.609 RESID 11 (C): CA 58.558 58.558 61.637 -3.079 RESID 11 (C): CB 35.874 35.874 25.402 10.472 RESID 11 (C): H 7.341 7.341 8.045 -0.704 RESID 12 (S): N 117.382 117.382 116.563 0.819 RESID 12 (S): HA 3.692 3.692 3.899 -0.207 RESID 12 (S): CB 62.945 62.945 62.642 0.302 RESID 12 (S): H 8.513 8.513 8.172 0.341 RESID 13 (E): HA 3.830 3.830 3.729 0.101 RESID 13 (E): CA 59.100 59.100 59.407 -0.307 RESID 13 (E): CB 29.300 29.300 29.470 -0.170 RESID 13 (E): H 8.199 8.199 7.842 0.357 RESID 14 (H): HA 4.267 4.267 4.099 0.168 RESID 14 (H): CA 58.635 58.635 59.242 -0.607 RESID 14 (H): CB 27.075 27.075 29.249 -2.174 RESID 14 (H): H 8.250 8.250 8.136 0.114 RESID 15 (C): HA 3.744 3.744 3.603 0.141 RESID 15 (C): CA 59.908 59.908 62.443 -2.535 RESID 15 (C): CB 39.359 39.359 25.580 13.779 RESID 15 (C): H 8.419 8.419 7.821 0.598 RESID 16 (R): HA 3.595 3.595 3.904 -0.309 RESID 16 (R): CA 60.189 60.189 58.858 1.331 RESID 16 (R): CB 30.308 30.308 29.871 0.437 RESID 16 (R): H 8.081 8.081 8.294 -0.213 RESID 17 (A): HA 4.079 4.079 4.095 -0.016 RESID 17 (A): CA 54.160 54.160 54.364 -0.204 RESID 17 (A): CB 17.772 17.772 18.213 -0.441 RESID 17 (A): H 7.763 7.763 7.800 -0.037 RESID 18 (L): HA 4.007 4.007 4.033 -0.026 RESID 18 (L): CB 42.373 42.373 42.028 0.345 RESID 18 (L): H 7.265 7.265 7.054 0.211 RESID 20 (G): CA 47.074 47.074 46.210 0.864 RESID 20 (G): H 9.107 9.107 8.706 0.401 RESID 21 (G): CA 44.531 44.531 44.855 -0.324 RESID 21 (G): H 8.671 8.671 8.135 0.536 RESID 22 (R): N 119.872 119.872 121.682 -1.810 RESID 22 (R): HA 3.993 3.993 4.065 -0.072 RESID 22 (R): CA 56.615 56.615 55.895 0.720 RESID 22 (R): CB 30.724 30.724 29.815 0.909 RESID 22 (R): H 6.965 6.965 7.546 -0.581 RESID 23 (T): HA 4.277 4.277 4.317 -0.040 RESID 23 (T): CB 70.344 70.344 69.667 0.677 RESID 23 (T): H 8.837 8.837 8.207 0.630 RESID 24 (G): CA 45.157 45.157 45.174 -0.017 RESID 24 (G): H 7.354 7.354 7.330 0.024 RESID 25 (G): CA 46.801 46.801 45.120 1.681 RESID 25 (G): H 8.054 8.054 7.628 0.426 RESID 26 (Y): HA 4.774 4.774 4.902 -0.128 RESID 26 (Y): CB 39.721 39.721 42.618 -2.897 RESID 26 (Y): H 8.932 8.932 8.976 -0.044 RESID 27 (C): HA 5.188 5.188 5.613 -0.425 RESID 27 (C): CA 52.852 52.852 57.958 -5.106 RESID 27 (C): CB 37.300 37.300 28.870 8.430 RESID 27 (C): H 8.753 8.753 8.798 -0.045 RESID 28 (A): HA 4.654 4.654 4.448 0.206 RESID 28 (A): CA 50.603 50.603 50.473 0.130 RESID 28 (A): CB 20.758 20.758 21.881 -1.123 RESID 28 (A): H 9.122 9.122 9.085 0.037 RESID 29 (G): CA 44.708 44.708 44.336 0.372 RESID 29 (G): H 8.548 8.548 8.237 0.311 RESID 30 (P): HA 4.348 4.348 4.007 0.341 RESID 30 (P): CB 31.840 31.840 32.044 -0.204 RESID 31 (W): HA 4.800 4.800 4.549 0.251 RESID 31 (W): CB 27.706 27.706 29.160 -1.454 RESID 31 (W): H 9.002 9.002 7.695 1.307 RESID 32 (Y): HA 3.882 3.882 4.717 -0.835 RESID 32 (Y): CA 58.010 58.010 56.206 1.804 RESID 32 (Y): CB 35.410 35.410 39.407 -3.997 RESID 32 (Y): H 6.367 6.367 7.080 -0.713 RESID 33 (L): HA 4.450 4.450 3.967 0.483 RESID 33 (L): CA 53.688 53.688 55.262 -1.574 RESID 33 (L): CB 42.778 42.778 42.254 0.524 RESID 34 (G): CA 45.810 45.810 45.200 0.610 RESID 34 (G): H 7.632 7.632 8.291 -0.659 RESID 35 (H): HA 3.705 3.705 4.937 -1.232 RESID 35 (H): CB 25.764 25.764 30.193 -4.429 RESID 35 (H): H 7.334 7.334 8.336 -1.002 RESID 36 (P): HA 3.874 3.874 4.515 -0.641 RESID 36 (P): CA 64.072 64.072 63.680 0.392 RESID 37 (T): HA 4.356 4.356 4.456 -0.100 RESID 37 (T): CB 69.525 69.525 69.743 -0.218 RESID 37 (T): H 8.185 8.185 8.149 0.036 RESID 38 (C): HA 5.026 5.026 4.901 0.125 RESID 38 (C): CA 57.050 57.050 58.869 -1.819 RESID 38 (C): CB 34.921 34.921 27.931 6.990 RESID 38 (C): H 9.046 9.046 9.161 -0.115 RESID 39 (T): HA 4.277 4.277 4.691 -0.414 RESID 39 (T): CB 70.474 70.474 71.371 -0.897 RESID 39 (T): H 9.272 9.272 9.220 0.052 RESID 40 (C): HA 5.467 5.467 4.573 0.894 RESID 40 (C): CA 52.065 52.065 57.817 -5.752 RESID 40 (C): CB 35.086 35.086 28.772 6.314 RESID 40 (C): H 8.658 8.658 8.888 -0.230 RESID 41 (S): HA 4.771 4.771 4.942 -0.171 RESID 41 (S): CB 66.158 66.158 64.489 1.669 RESID 41 (S): H 8.680 8.680 8.488 0.192 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.300 ----- -0.313 RESID 4 (C): ----- -0.434 ----- ----- 8.961 -0.210 RESID 5 (P): ----- 0.272 ----- -0.599 3.069 ----- RESID 6 (G): ----- ----- ----- 1.693 ----- 0.531 RESID 7 (D): ----- -0.017 ----- -0.141 -2.399 0.162 RESID 8 (A): ----- -0.400 ----- ----- -0.354 -0.220 RESID 9 (Y): ----- 0.258 ----- ----- -1.255 -0.403 RESID 10 (Q): ----- -0.077 ----- -0.259 -0.066 -1.170 RESID 11 (C): ----- 0.609 ----- -3.079 10.472 -0.704 RESID 12 (S): 0.819 -0.207 ----- ----- 0.302 0.341 RESID 13 (E): ----- 0.101 ----- -0.307 -0.170 0.357 RESID 14 (H): ----- 0.168 ----- -0.607 -2.174 0.114 RESID 15 (C): ----- 0.141 ----- -2.535 13.779 0.598 RESID 16 (R): ----- -0.309 ----- 1.331 0.437 -0.213 RESID 17 (A): ----- -0.016 ----- -0.204 -0.441 -0.037 RESID 18 (L): ----- -0.026 ----- ----- 0.345 0.211 RESID 20 (G): ----- ----- ----- 0.864 ----- 0.401 RESID 21 (G): ----- ----- ----- -0.324 ----- 0.536 RESID 22 (R): -1.810 -0.072 ----- 0.720 0.909 -0.581 RESID 23 (T): ----- -0.040 ----- ----- 0.677 0.630 RESID 24 (G): ----- ----- ----- -0.017 ----- 0.024 RESID 25 (G): ----- ----- ----- 1.681 ----- 0.426 RESID 26 (Y): ----- -0.128 ----- ----- -2.897 -0.044 RESID 27 (C): ----- -0.425 ----- -5.106 8.430 -0.045 RESID 28 (A): ----- 0.206 ----- 0.130 -1.123 0.037 RESID 29 (G): ----- ----- ----- 0.372 ----- 0.311 RESID 30 (P): ----- 0.341 ----- ----- -0.204 ----- RESID 31 (W): ----- 0.251 ----- ----- -1.454 1.307 RESID 32 (Y): ----- -0.835 ----- 1.804 -3.997 -0.713 RESID 33 (L): ----- 0.483 ----- -1.574 0.524 ----- RESID 34 (G): ----- ----- ----- 0.610 ----- -0.659 RESID 35 (H): ----- -1.232 ----- ----- -4.429 -1.002 RESID 36 (P): ----- -0.641 ----- 0.392 ----- ----- RESID 37 (T): ----- -0.100 ----- ----- -0.218 0.036 RESID 38 (C): ----- 0.125 ----- -1.819 6.990 -0.115 RESID 39 (T): ----- -0.414 ----- ----- -0.897 0.052 RESID 40 (C): ----- 0.894 ----- -5.752 6.314 -0.230 RESID 41 (S): ----- -0.171 ----- ----- 1.669 0.192 DATA CS_STAT_INFO N RMS: 1.405 ppm Count: 2 Average Difference: 0.495 +/- 1.859 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 47 Average Difference: -0.015 +/- 0.431 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: 1.917 ppm Count: 26 Average Difference: 0.465 +/- 1.896 ppm DATA CS_STAT_INFO CB RMS: 4.529 ppm Count: 30 Average Difference: -1.392 +/- 4.384 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 35 Average Difference: -0.002 +/- 0.505 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.196 -0.225 RESID 2 (F): CA 59.042 59.042 58.364 0.678 RESID 2 (F): CB 37.320 37.320 36.544 0.776 RESID 2 (F): H 8.600 8.600 8.137 0.463 RESID 3 (G): CA 44.873 44.873 45.246 -0.373 RESID 3 (G): H 8.004 8.004 8.415 -0.411 RESID 4 (C): HA 4.773 4.773 5.192 -0.419 RESID 4 (C): CB 37.787 37.787 28.610 9.177 RESID 4 (C): H 7.575 7.575 7.686 -0.111 RESID 5 (P): HA 4.689 4.689 4.442 0.247 RESID 5 (P): CA 63.109 63.109 63.662 -0.553 RESID 5 (P): CB 35.383 35.383 32.591 2.792 RESID 6 (G): CA 46.594 46.594 44.844 1.750 RESID 6 (G): H 8.907 8.907 8.468 0.439 RESID 7 (D): HA 5.007 5.007 4.976 0.031 RESID 7 (D): CA 52.476 52.476 52.786 -0.310 RESID 7 (D): CB 40.265 40.265 42.825 -2.560 RESID 7 (D): H 8.466 8.466 8.336 0.130 RESID 8 (A): HA 3.997 3.997 4.328 -0.331 RESID 8 (A): CB 18.899 18.899 19.124 -0.225 RESID 8 (A): H 8.560 8.560 8.687 -0.127 RESID 9 (Y): HA 4.310 4.310 4.031 0.279 RESID 9 (Y): CB 37.479 37.479 38.782 -1.303 RESID 9 (Y): H 8.432 8.432 8.938 -0.506 RESID 10 (Q): HA 3.944 3.944 4.187 -0.243 RESID 10 (Q): CA 58.635 58.635 58.786 -0.151 RESID 10 (Q): CB 28.359 28.359 28.442 -0.083 RESID 10 (Q): H 7.861 7.861 8.315 -0.454 RESID 11 (C): HA 4.887 4.887 4.292 0.595 RESID 11 (C): CA 58.558 58.558 61.531 -2.973 RESID 11 (C): CB 35.874 35.874 25.428 10.446 RESID 11 (C): H 7.341 7.341 8.212 -0.871 RESID 12 (S): N 117.382 117.382 116.777 0.605 RESID 12 (S): HA 3.692 3.692 3.916 -0.224 RESID 12 (S): CB 62.945 62.945 62.659 0.286 RESID 12 (S): H 8.513 8.513 8.311 0.202 RESID 13 (E): HA 3.830 3.830 3.717 0.113 RESID 13 (E): CA 59.100 59.100 59.327 -0.227 RESID 13 (E): CB 29.300 29.300 29.440 -0.140 RESID 13 (E): H 8.199 8.199 7.852 0.347 RESID 14 (H): HA 4.267 4.267 4.044 0.223 RESID 14 (H): CA 58.635 58.635 59.222 -0.587 RESID 14 (H): CB 27.075 27.075 29.177 -2.102 RESID 14 (H): H 8.250 8.250 8.098 0.152 RESID 15 (C): HA 3.744 3.744 3.696 0.048 RESID 15 (C): CA 59.908 59.908 62.467 -2.558 RESID 15 (C): CB 39.359 39.359 25.661 13.698 RESID 15 (C): H 8.419 8.419 7.918 0.501 RESID 16 (R): HA 3.595 3.595 4.031 -0.436 RESID 16 (R): CA 60.189 60.189 58.830 1.359 RESID 16 (R): CB 30.308 30.308 29.878 0.430 RESID 16 (R): H 8.081 8.081 8.306 -0.225 RESID 17 (A): HA 4.079 4.079 4.095 -0.016 RESID 17 (A): CA 54.160 54.160 54.318 -0.158 RESID 17 (A): CB 17.772 17.772 18.251 -0.479 RESID 17 (A): H 7.763 7.763 7.824 -0.061 RESID 18 (L): HA 4.007 4.007 4.044 -0.037 RESID 18 (L): CB 42.373 42.373 42.035 0.338 RESID 18 (L): H 7.265 7.265 7.040 0.225 RESID 20 (G): CA 47.074 47.074 46.254 0.820 RESID 20 (G): H 9.107 9.107 8.680 0.427 RESID 21 (G): CA 44.531 44.531 44.832 -0.301 RESID 21 (G): H 8.671 8.671 8.142 0.529 RESID 22 (R): N 119.872 119.872 121.698 -1.826 RESID 22 (R): HA 3.993 3.993 3.819 0.174 RESID 22 (R): CA 56.615 56.615 55.894 0.721 RESID 22 (R): CB 30.724 30.724 29.659 1.065 RESID 22 (R): H 6.965 6.965 7.447 -0.482 RESID 23 (T): HA 4.277 4.277 4.333 -0.056 RESID 23 (T): CB 70.344 70.344 69.745 0.600 RESID 23 (T): H 8.837 8.837 8.169 0.668 RESID 24 (G): CA 45.157 45.157 45.114 0.043 RESID 24 (G): H 7.354 7.354 7.264 0.090 RESID 25 (G): CA 46.801 46.801 45.080 1.721 RESID 25 (G): H 8.054 8.054 7.673 0.381 RESID 26 (Y): HA 4.774 4.774 4.961 -0.187 RESID 26 (Y): CB 39.721 39.721 42.272 -2.551 RESID 26 (Y): H 8.932 8.932 8.991 -0.059 RESID 27 (C): HA 5.188 5.188 5.655 -0.467 RESID 27 (C): CA 52.852 52.852 57.834 -4.981 RESID 27 (C): CB 37.300 37.300 29.512 7.788 RESID 27 (C): H 8.753 8.753 8.698 0.055 RESID 28 (A): HA 4.654 4.654 4.951 -0.297 RESID 28 (A): CA 50.603 50.603 50.531 0.072 RESID 28 (A): CB 20.758 20.758 22.203 -1.445 RESID 28 (A): H 9.122 9.122 9.169 -0.047 RESID 29 (G): CA 44.708 44.708 44.503 0.205 RESID 29 (G): H 8.548 8.548 8.359 0.189 RESID 30 (P): HA 4.348 4.348 4.361 -0.013 RESID 30 (P): CB 31.840 31.840 32.305 -0.465 RESID 31 (W): HA 4.800 4.800 4.455 0.345 RESID 31 (W): CB 27.706 27.706 28.906 -1.200 RESID 31 (W): H 9.002 9.002 8.539 0.463 RESID 32 (Y): HA 3.882 3.882 4.708 -0.826 RESID 32 (Y): CA 58.010 58.010 55.500 2.510 RESID 32 (Y): CB 35.410 35.410 40.055 -4.645 RESID 32 (Y): H 6.367 6.367 7.156 -0.789 RESID 33 (L): HA 4.450 4.450 3.960 0.490 RESID 33 (L): CA 53.688 53.688 55.109 -1.421 RESID 33 (L): CB 42.778 42.778 41.760 1.018 RESID 34 (G): CA 45.810 45.810 45.190 0.620 RESID 34 (G): H 7.632 7.632 8.210 -0.578 RESID 35 (H): HA 3.705 3.705 4.972 -1.267 RESID 35 (H): CB 25.764 25.764 29.755 -3.991 RESID 35 (H): H 7.334 7.334 8.461 -1.127 RESID 36 (P): HA 3.874 3.874 4.576 -0.702 RESID 36 (P): CA 64.072 64.072 63.430 0.642 RESID 37 (T): HA 4.356 4.356 4.387 -0.031 RESID 37 (T): CB 69.525 69.525 69.295 0.230 RESID 37 (T): H 8.185 8.185 8.071 0.114 RESID 38 (C): HA 5.026 5.026 4.926 0.100 RESID 38 (C): CA 57.050 57.050 58.733 -1.683 RESID 38 (C): CB 34.921 34.921 28.556 6.365 RESID 38 (C): H 9.046 9.046 9.091 -0.045 RESID 39 (T): HA 4.277 4.277 4.649 -0.372 RESID 39 (T): CB 70.474 70.474 70.490 -0.016 RESID 39 (T): H 9.272 9.272 9.060 0.212 RESID 40 (C): HA 5.467 5.467 4.484 0.983 RESID 40 (C): CA 52.065 52.065 57.633 -5.568 RESID 40 (C): CB 35.086 35.086 29.023 6.063 RESID 40 (C): H 8.658 8.658 8.825 -0.167 RESID 41 (S): HA 4.771 4.771 4.988 -0.217 RESID 41 (S): CB 66.158 66.158 64.393 1.765 RESID 41 (S): H 8.680 8.680 8.482 0.198 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.373 ----- -0.411 RESID 4 (C): ----- -0.419 ----- ----- 9.177 -0.111 RESID 5 (P): ----- 0.247 ----- -0.553 2.792 ----- RESID 6 (G): ----- ----- ----- 1.750 ----- 0.439 RESID 7 (D): ----- 0.031 ----- -0.310 -2.560 0.130 RESID 8 (A): ----- -0.331 ----- ----- -0.225 -0.127 RESID 9 (Y): ----- 0.279 ----- ----- -1.303 -0.506 RESID 10 (Q): ----- -0.243 ----- -0.151 -0.083 -0.454 RESID 11 (C): ----- 0.595 ----- -2.973 10.446 -0.871 RESID 12 (S): 0.605 -0.224 ----- ----- 0.286 0.202 RESID 13 (E): ----- 0.113 ----- -0.227 -0.140 0.347 RESID 14 (H): ----- 0.223 ----- -0.587 -2.102 0.152 RESID 15 (C): ----- 0.048 ----- -2.558 13.698 0.501 RESID 16 (R): ----- -0.436 ----- 1.359 0.430 -0.225 RESID 17 (A): ----- -0.016 ----- -0.158 -0.479 -0.061 RESID 18 (L): ----- -0.037 ----- ----- 0.338 0.225 RESID 20 (G): ----- ----- ----- 0.820 ----- 0.427 RESID 21 (G): ----- ----- ----- -0.301 ----- 0.529 RESID 22 (R): -1.826 0.174 ----- 0.721 1.065 -0.482 RESID 23 (T): ----- -0.056 ----- ----- 0.600 0.668 RESID 24 (G): ----- ----- ----- 0.043 ----- 0.090 RESID 25 (G): ----- ----- ----- 1.721 ----- 0.381 RESID 26 (Y): ----- -0.187 ----- ----- -2.551 -0.059 RESID 27 (C): ----- -0.467 ----- -4.981 7.788 0.055 RESID 28 (A): ----- -0.297 ----- 0.072 -1.445 -0.047 RESID 29 (G): ----- ----- ----- 0.205 ----- 0.189 RESID 30 (P): ----- -0.013 ----- ----- -0.465 ----- RESID 31 (W): ----- 0.345 ----- ----- -1.200 0.463 RESID 32 (Y): ----- -0.826 ----- 2.510 -4.645 -0.789 RESID 33 (L): ----- 0.490 ----- -1.421 1.018 ----- RESID 34 (G): ----- ----- ----- 0.620 ----- -0.578 RESID 35 (H): ----- -1.267 ----- ----- -3.991 -1.127 RESID 36 (P): ----- -0.702 ----- 0.642 ----- ----- RESID 37 (T): ----- -0.031 ----- ----- 0.230 0.114 RESID 38 (C): ----- 0.100 ----- -1.683 6.365 -0.045 RESID 39 (T): ----- -0.372 ----- ----- -0.016 0.212 RESID 40 (C): ----- 0.983 ----- -5.568 6.063 -0.167 RESID 41 (S): ----- -0.217 ----- ----- 1.765 0.198 DATA CS_STAT_INFO N RMS: 1.360 ppm Count: 2 Average Difference: 0.610 +/- 1.719 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 47 Average Difference: 0.004 +/- 0.440 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: 1.899 ppm Count: 26 Average Difference: 0.412 +/- 1.891 ppm DATA CS_STAT_INFO CB RMS: 4.450 ppm Count: 30 Average Difference: -1.388 +/- 4.300 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 35 Average Difference: 0.008 +/- 0.430 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.163 -0.192 RESID 2 (F): CA 59.042 59.042 58.192 0.850 RESID 2 (F): CB 37.320 37.320 36.504 0.816 RESID 2 (F): H 8.600 8.600 8.161 0.439 RESID 3 (G): CA 44.873 44.873 45.084 -0.211 RESID 3 (G): H 8.004 8.004 8.259 -0.255 RESID 4 (C): HA 4.773 4.773 5.159 -0.386 RESID 4 (C): CB 37.787 37.787 28.172 9.614 RESID 4 (C): H 7.575 7.575 7.698 -0.123 RESID 5 (P): HA 4.689 4.689 4.482 0.207 RESID 5 (P): CA 63.109 63.109 63.453 -0.343 RESID 5 (P): CB 35.383 35.383 32.600 2.783 RESID 6 (G): CA 46.594 46.594 44.822 1.772 RESID 6 (G): H 8.907 8.907 8.506 0.401 RESID 7 (D): HA 5.007 5.007 5.010 -0.003 RESID 7 (D): CA 52.476 52.476 52.609 -0.133 RESID 7 (D): CB 40.265 40.265 42.565 -2.300 RESID 7 (D): H 8.466 8.466 8.294 0.172 RESID 8 (A): HA 3.997 3.997 4.390 -0.393 RESID 8 (A): CB 18.899 18.899 19.238 -0.339 RESID 8 (A): H 8.560 8.560 8.768 -0.208 RESID 9 (Y): HA 4.310 4.310 4.062 0.248 RESID 9 (Y): CB 37.479 37.479 38.764 -1.285 RESID 9 (Y): H 8.432 8.432 8.838 -0.406 RESID 10 (Q): HA 3.944 3.944 4.027 -0.083 RESID 10 (Q): CA 58.635 58.635 58.876 -0.241 RESID 10 (Q): CB 28.359 28.359 28.428 -0.069 RESID 10 (Q): H 7.861 7.861 9.078 -1.217 RESID 11 (C): HA 4.887 4.887 4.303 0.584 RESID 11 (C): CA 58.558 58.558 61.589 -3.030 RESID 11 (C): CB 35.874 35.874 25.362 10.512 RESID 11 (C): H 7.341 7.341 8.223 -0.882 RESID 12 (S): N 117.382 117.382 116.636 0.746 RESID 12 (S): HA 3.692 3.692 3.931 -0.239 RESID 12 (S): CB 62.945 62.945 62.685 0.260 RESID 12 (S): H 8.513 8.513 8.192 0.321 RESID 13 (E): HA 3.830 3.830 3.732 0.098 RESID 13 (E): CA 59.100 59.100 59.437 -0.337 RESID 13 (E): CB 29.300 29.300 29.477 -0.177 RESID 13 (E): H 8.199 8.199 7.997 0.202 RESID 14 (H): HA 4.267 4.267 4.066 0.201 RESID 14 (H): CA 58.635 58.635 59.279 -0.644 RESID 14 (H): CB 27.075 27.075 29.278 -2.203 RESID 14 (H): H 8.250 8.250 8.204 0.046 RESID 15 (C): HA 3.744 3.744 3.702 0.042 RESID 15 (C): CA 59.908 59.908 62.543 -2.635 RESID 15 (C): CB 39.359 39.359 25.652 13.707 RESID 15 (C): H 8.419 8.419 7.873 0.546 RESID 16 (R): HA 3.595 3.595 4.044 -0.449 RESID 16 (R): CA 60.189 60.189 58.877 1.312 RESID 16 (R): CB 30.308 30.308 29.874 0.434 RESID 16 (R): H 8.081 8.081 8.238 -0.157 RESID 17 (A): HA 4.079 4.079 4.087 -0.008 RESID 17 (A): CA 54.160 54.160 54.389 -0.229 RESID 17 (A): CB 17.772 17.772 18.210 -0.438 RESID 17 (A): H 7.763 7.763 7.867 -0.104 RESID 18 (L): HA 4.007 4.007 4.019 -0.012 RESID 18 (L): CB 42.373 42.373 42.016 0.357 RESID 18 (L): H 7.265 7.265 7.005 0.260 RESID 20 (G): CA 47.074 47.074 46.307 0.767 RESID 20 (G): H 9.107 9.107 8.700 0.407 RESID 21 (G): CA 44.531 44.531 44.797 -0.266 RESID 21 (G): H 8.671 8.671 8.117 0.554 RESID 22 (R): N 119.872 119.872 121.786 -1.914 RESID 22 (R): HA 3.993 3.993 4.022 -0.029 RESID 22 (R): CA 56.615 56.615 55.850 0.765 RESID 22 (R): CB 30.724 30.724 29.767 0.957 RESID 22 (R): H 6.965 6.965 7.521 -0.556 RESID 23 (T): HA 4.277 4.277 4.313 -0.036 RESID 23 (T): CB 70.344 70.344 69.635 0.709 RESID 23 (T): H 8.837 8.837 8.127 0.710 RESID 24 (G): CA 45.157 45.157 45.182 -0.025 RESID 24 (G): H 7.354 7.354 7.205 0.149 RESID 25 (G): CA 46.801 46.801 45.059 1.742 RESID 25 (G): H 8.054 8.054 7.741 0.313 RESID 26 (Y): HA 4.774 4.774 4.952 -0.178 RESID 26 (Y): CB 39.721 39.721 42.332 -2.611 RESID 26 (Y): H 8.932 8.932 8.962 -0.030 RESID 27 (C): HA 5.188 5.188 5.618 -0.430 RESID 27 (C): CA 52.852 52.852 57.775 -4.923 RESID 27 (C): CB 37.300 37.300 29.333 7.967 RESID 27 (C): H 8.753 8.753 8.688 0.065 RESID 28 (A): HA 4.654 4.654 4.705 -0.051 RESID 28 (A): CA 50.603 50.603 50.207 0.396 RESID 28 (A): CB 20.758 20.758 22.153 -1.395 RESID 28 (A): H 9.122 9.122 9.130 -0.008 RESID 29 (G): CA 44.708 44.708 44.590 0.117 RESID 29 (G): H 8.548 8.548 8.340 0.208 RESID 30 (P): HA 4.348 4.348 3.990 0.358 RESID 30 (P): CB 31.840 31.840 31.968 -0.128 RESID 31 (W): HA 4.800 4.800 4.533 0.267 RESID 31 (W): CB 27.706 27.706 29.044 -1.338 RESID 31 (W): H 9.002 9.002 7.588 1.414 RESID 32 (Y): HA 3.882 3.882 4.688 -0.806 RESID 32 (Y): CA 58.010 58.010 56.161 1.849 RESID 32 (Y): CB 35.410 35.410 39.294 -3.884 RESID 32 (Y): H 6.367 6.367 7.019 -0.652 RESID 33 (L): HA 4.450 4.450 3.994 0.456 RESID 33 (L): CA 53.688 53.688 55.222 -1.534 RESID 33 (L): CB 42.778 42.778 41.997 0.781 RESID 34 (G): CA 45.810 45.810 45.332 0.478 RESID 34 (G): H 7.632 7.632 8.299 -0.667 RESID 35 (H): HA 3.705 3.705 4.960 -1.255 RESID 35 (H): CB 25.764 25.764 30.123 -4.359 RESID 35 (H): H 7.334 7.334 8.334 -1.000 RESID 36 (P): HA 3.874 3.874 4.498 -0.624 RESID 36 (P): CA 64.072 64.072 63.647 0.425 RESID 37 (T): HA 4.356 4.356 4.465 -0.109 RESID 37 (T): CB 69.525 69.525 69.116 0.409 RESID 37 (T): H 8.185 8.185 8.234 -0.049 RESID 38 (C): HA 5.026 5.026 4.871 0.155 RESID 38 (C): CA 57.050 57.050 58.835 -1.785 RESID 38 (C): CB 34.921 34.921 28.232 6.689 RESID 38 (C): H 9.046 9.046 9.124 -0.078 RESID 39 (T): HA 4.277 4.277 4.627 -0.350 RESID 39 (T): CB 70.474 70.474 70.580 -0.106 RESID 39 (T): H 9.272 9.272 9.055 0.217 RESID 40 (C): HA 5.467 5.467 4.545 0.922 RESID 40 (C): CA 52.065 52.065 57.642 -5.577 RESID 40 (C): CB 35.086 35.086 28.831 6.255 RESID 40 (C): H 8.658 8.658 8.794 -0.136 RESID 41 (S): HA 4.771 4.771 4.948 -0.177 RESID 41 (S): CB 66.158 66.158 64.378 1.780 RESID 41 (S): H 8.680 8.680 8.446 0.234 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.211 ----- -0.255 RESID 4 (C): ----- -0.386 ----- ----- 9.614 -0.123 RESID 5 (P): ----- 0.207 ----- -0.343 2.783 ----- RESID 6 (G): ----- ----- ----- 1.772 ----- 0.401 RESID 7 (D): ----- -0.003 ----- -0.133 -2.300 0.172 RESID 8 (A): ----- -0.393 ----- ----- -0.339 -0.208 RESID 9 (Y): ----- 0.248 ----- ----- -1.285 -0.406 RESID 10 (Q): ----- -0.083 ----- -0.241 -0.069 -1.217 RESID 11 (C): ----- 0.584 ----- -3.030 10.512 -0.882 RESID 12 (S): 0.746 -0.239 ----- ----- 0.260 0.321 RESID 13 (E): ----- 0.098 ----- -0.337 -0.177 0.202 RESID 14 (H): ----- 0.201 ----- -0.644 -2.203 0.046 RESID 15 (C): ----- 0.042 ----- -2.635 13.707 0.546 RESID 16 (R): ----- -0.449 ----- 1.312 0.434 -0.157 RESID 17 (A): ----- -0.008 ----- -0.229 -0.438 -0.104 RESID 18 (L): ----- -0.012 ----- ----- 0.357 0.260 RESID 20 (G): ----- ----- ----- 0.767 ----- 0.407 RESID 21 (G): ----- ----- ----- -0.266 ----- 0.554 RESID 22 (R): -1.914 -0.029 ----- 0.765 0.957 -0.556 RESID 23 (T): ----- -0.036 ----- ----- 0.709 0.710 RESID 24 (G): ----- ----- ----- -0.025 ----- 0.149 RESID 25 (G): ----- ----- ----- 1.742 ----- 0.313 RESID 26 (Y): ----- -0.178 ----- ----- -2.611 -0.030 RESID 27 (C): ----- -0.430 ----- -4.923 7.967 0.065 RESID 28 (A): ----- -0.051 ----- 0.396 -1.395 -0.008 RESID 29 (G): ----- ----- ----- 0.117 ----- 0.208 RESID 30 (P): ----- 0.358 ----- ----- -0.128 ----- RESID 31 (W): ----- 0.267 ----- ----- -1.338 1.414 RESID 32 (Y): ----- -0.806 ----- 1.849 -3.884 -0.652 RESID 33 (L): ----- 0.456 ----- -1.534 0.781 ----- RESID 34 (G): ----- ----- ----- 0.478 ----- -0.667 RESID 35 (H): ----- -1.255 ----- ----- -4.359 -1.000 RESID 36 (P): ----- -0.624 ----- 0.425 ----- ----- RESID 37 (T): ----- -0.109 ----- ----- 0.409 -0.049 RESID 38 (C): ----- 0.155 ----- -1.785 6.689 -0.078 RESID 39 (T): ----- -0.350 ----- ----- -0.106 0.217 RESID 40 (C): ----- 0.922 ----- -5.577 6.255 -0.136 RESID 41 (S): ----- -0.177 ----- ----- 1.780 0.234 DATA CS_STAT_INFO N RMS: 1.453 ppm Count: 2 Average Difference: 0.584 +/- 1.881 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 47 Average Difference: -0.015 +/- 0.427 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: 1.878 ppm Count: 26 Average Difference: 0.440 +/- 1.862 ppm DATA CS_STAT_INFO CB RMS: 4.506 ppm Count: 30 Average Difference: -1.447 +/- 4.340 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 35 Average Difference: -0.004 +/- 0.512 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.191 -0.220 RESID 2 (F): CA 59.042 59.042 58.217 0.825 RESID 2 (F): CB 37.320 37.320 36.420 0.900 RESID 2 (F): H 8.600 8.600 8.105 0.495 RESID 3 (G): CA 44.873 44.873 45.135 -0.262 RESID 3 (G): H 8.004 8.004 8.406 -0.402 RESID 4 (C): HA 4.773 4.773 5.198 -0.425 RESID 4 (C): CB 37.787 37.787 28.636 9.151 RESID 4 (C): H 7.575 7.575 7.750 -0.175 RESID 5 (P): HA 4.689 4.689 4.432 0.257 RESID 5 (P): CA 63.109 63.109 63.707 -0.598 RESID 5 (P): CB 35.383 35.383 32.291 3.092 RESID 6 (G): CA 46.594 46.594 44.865 1.729 RESID 6 (G): H 8.907 8.907 8.304 0.603 RESID 7 (D): HA 5.007 5.007 4.991 0.016 RESID 7 (D): CA 52.476 52.476 52.544 -0.067 RESID 7 (D): CB 40.265 40.265 42.521 -2.256 RESID 7 (D): H 8.466 8.466 8.284 0.182 RESID 8 (A): HA 3.997 3.997 4.417 -0.420 RESID 8 (A): CB 18.899 18.899 19.320 -0.421 RESID 8 (A): H 8.560 8.560 8.747 -0.187 RESID 9 (Y): HA 4.310 4.310 4.042 0.268 RESID 9 (Y): CB 37.479 37.479 38.783 -1.304 RESID 9 (Y): H 8.432 8.432 8.869 -0.437 RESID 10 (Q): HA 3.944 3.944 4.057 -0.113 RESID 10 (Q): CA 58.635 58.635 58.849 -0.214 RESID 10 (Q): CB 28.359 28.359 28.428 -0.069 RESID 10 (Q): H 7.861 7.861 9.104 -1.243 RESID 11 (C): HA 4.887 4.887 4.290 0.597 RESID 11 (C): CA 58.558 58.558 61.588 -3.030 RESID 11 (C): CB 35.874 35.874 25.355 10.519 RESID 11 (C): H 7.341 7.341 8.288 -0.947 RESID 12 (S): N 117.382 117.382 116.504 0.878 RESID 12 (S): HA 3.692 3.692 3.932 -0.240 RESID 12 (S): CB 62.945 62.945 62.678 0.267 RESID 12 (S): H 8.513 8.513 8.146 0.367 RESID 13 (E): HA 3.830 3.830 3.703 0.127 RESID 13 (E): CA 59.100 59.100 59.366 -0.266 RESID 13 (E): CB 29.300 29.300 29.420 -0.120 RESID 13 (E): H 8.199 8.199 7.870 0.329 RESID 14 (H): HA 4.267 4.267 4.103 0.164 RESID 14 (H): CA 58.635 58.635 59.311 -0.676 RESID 14 (H): CB 27.075 27.075 29.317 -2.242 RESID 14 (H): H 8.250 8.250 8.233 0.017 RESID 15 (C): HA 3.744 3.744 3.693 0.051 RESID 15 (C): CA 59.908 59.908 62.569 -2.660 RESID 15 (C): CB 39.359 39.359 25.613 13.746 RESID 15 (C): H 8.419 8.419 7.774 0.645 RESID 16 (R): HA 3.595 3.595 3.900 -0.305 RESID 16 (R): CA 60.189 60.189 58.917 1.272 RESID 16 (R): CB 30.308 30.308 29.872 0.436 RESID 16 (R): H 8.081 8.081 8.331 -0.249 RESID 17 (A): HA 4.079 4.079 4.082 -0.003 RESID 17 (A): CA 54.160 54.160 54.431 -0.271 RESID 17 (A): CB 17.772 17.772 18.205 -0.433 RESID 17 (A): H 7.763 7.763 7.877 -0.114 RESID 18 (L): HA 4.007 4.007 4.013 -0.006 RESID 18 (L): CB 42.373 42.373 41.994 0.379 RESID 18 (L): H 7.265 7.265 6.984 0.281 RESID 20 (G): CA 47.074 47.074 46.290 0.784 RESID 20 (G): H 9.107 9.107 8.700 0.407 RESID 21 (G): CA 44.531 44.531 44.790 -0.259 RESID 21 (G): H 8.671 8.671 8.113 0.558 RESID 22 (R): N 119.872 119.872 121.788 -1.916 RESID 22 (R): HA 3.993 3.993 4.069 -0.076 RESID 22 (R): CA 56.615 56.615 55.747 0.868 RESID 22 (R): CB 30.724 30.724 29.852 0.872 RESID 22 (R): H 6.965 6.965 7.555 -0.590 RESID 23 (T): HA 4.277 4.277 4.257 0.020 RESID 23 (T): CB 70.344 70.344 69.577 0.767 RESID 23 (T): H 8.837 8.837 8.228 0.609 RESID 24 (G): CA 45.157 45.157 45.132 0.025 RESID 24 (G): H 7.354 7.354 7.188 0.166 RESID 25 (G): CA 46.801 46.801 45.112 1.689 RESID 25 (G): H 8.054 8.054 7.698 0.356 RESID 26 (Y): HA 4.774 4.774 4.938 -0.164 RESID 26 (Y): CB 39.721 39.721 42.459 -2.738 RESID 26 (Y): H 8.932 8.932 8.923 0.009 RESID 27 (C): HA 5.188 5.188 5.513 -0.325 RESID 27 (C): CA 52.852 52.852 58.142 -5.290 RESID 27 (C): CB 37.300 37.300 28.292 9.008 RESID 27 (C): H 8.753 8.753 8.809 -0.056 RESID 28 (A): HA 4.654 4.654 4.621 0.033 RESID 28 (A): CA 50.603 50.603 50.499 0.104 RESID 28 (A): CB 20.758 20.758 22.042 -1.284 RESID 28 (A): H 9.122 9.122 9.092 0.030 RESID 29 (G): CA 44.708 44.708 44.442 0.266 RESID 29 (G): H 8.548 8.548 8.306 0.242 RESID 30 (P): HA 4.348 4.348 4.235 0.113 RESID 30 (P): CB 31.840 31.840 32.193 -0.353 RESID 31 (W): HA 4.800 4.800 4.456 0.344 RESID 31 (W): CB 27.706 27.706 29.233 -1.527 RESID 31 (W): H 9.002 9.002 8.209 0.793 RESID 32 (Y): HA 3.882 3.882 4.824 -0.942 RESID 32 (Y): CA 58.010 58.010 55.367 2.643 RESID 32 (Y): CB 35.410 35.410 40.193 -4.783 RESID 32 (Y): H 6.367 6.367 6.804 -0.437 RESID 33 (L): HA 4.450 4.450 4.007 0.443 RESID 33 (L): CA 53.688 53.688 55.037 -1.349 RESID 33 (L): CB 42.778 42.778 42.022 0.756 RESID 34 (G): CA 45.810 45.810 45.252 0.559 RESID 34 (G): H 7.632 7.632 8.318 -0.686 RESID 35 (H): HA 3.705 3.705 4.962 -1.257 RESID 35 (H): CB 25.764 25.764 29.983 -4.219 RESID 35 (H): H 7.334 7.334 8.329 -0.995 RESID 36 (P): HA 3.874 3.874 4.550 -0.676 RESID 36 (P): CA 64.072 64.072 63.548 0.524 RESID 37 (T): HA 4.356 4.356 4.445 -0.089 RESID 37 (T): CB 69.525 69.525 69.201 0.324 RESID 37 (T): H 8.185 8.185 8.086 0.099 RESID 38 (C): HA 5.026 5.026 4.851 0.175 RESID 38 (C): CA 57.050 57.050 58.805 -1.755 RESID 38 (C): CB 34.921 34.921 27.977 6.944 RESID 38 (C): H 9.046 9.046 9.163 -0.117 RESID 39 (T): HA 4.277 4.277 4.638 -0.361 RESID 39 (T): CB 70.474 70.474 70.306 0.168 RESID 39 (T): H 9.272 9.272 9.102 0.170 RESID 40 (C): HA 5.467 5.467 4.549 0.918 RESID 40 (C): CA 52.065 52.065 57.667 -5.602 RESID 40 (C): CB 35.086 35.086 28.757 6.329 RESID 40 (C): H 8.658 8.658 8.813 -0.155 RESID 41 (S): HA 4.771 4.771 4.972 -0.201 RESID 41 (S): CB 66.158 66.158 64.393 1.765 RESID 41 (S): H 8.680 8.680 8.515 0.165 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.262 ----- -0.402 RESID 4 (C): ----- -0.425 ----- ----- 9.151 -0.175 RESID 5 (P): ----- 0.257 ----- -0.598 3.092 ----- RESID 6 (G): ----- ----- ----- 1.729 ----- 0.603 RESID 7 (D): ----- 0.016 ----- -0.067 -2.256 0.182 RESID 8 (A): ----- -0.420 ----- ----- -0.421 -0.187 RESID 9 (Y): ----- 0.268 ----- ----- -1.304 -0.437 RESID 10 (Q): ----- -0.113 ----- -0.214 -0.069 -1.243 RESID 11 (C): ----- 0.597 ----- -3.030 10.519 -0.947 RESID 12 (S): 0.878 -0.240 ----- ----- 0.267 0.367 RESID 13 (E): ----- 0.127 ----- -0.266 -0.120 0.329 RESID 14 (H): ----- 0.164 ----- -0.676 -2.242 0.017 RESID 15 (C): ----- 0.051 ----- -2.660 13.746 0.645 RESID 16 (R): ----- -0.305 ----- 1.272 0.436 -0.249 RESID 17 (A): ----- -0.003 ----- -0.271 -0.433 -0.114 RESID 18 (L): ----- -0.006 ----- ----- 0.379 0.281 RESID 20 (G): ----- ----- ----- 0.784 ----- 0.407 RESID 21 (G): ----- ----- ----- -0.259 ----- 0.558 RESID 22 (R): -1.916 -0.076 ----- 0.868 0.872 -0.590 RESID 23 (T): ----- 0.020 ----- ----- 0.767 0.609 RESID 24 (G): ----- ----- ----- 0.025 ----- 0.166 RESID 25 (G): ----- ----- ----- 1.689 ----- 0.356 RESID 26 (Y): ----- -0.164 ----- ----- -2.738 0.009 RESID 27 (C): ----- -0.325 ----- -5.290 9.008 -0.056 RESID 28 (A): ----- 0.033 ----- 0.104 -1.284 0.030 RESID 29 (G): ----- ----- ----- 0.266 ----- 0.242 RESID 30 (P): ----- 0.113 ----- ----- -0.353 ----- RESID 31 (W): ----- 0.344 ----- ----- -1.527 0.793 RESID 32 (Y): ----- -0.942 ----- 2.643 -4.783 -0.437 RESID 33 (L): ----- 0.443 ----- -1.349 0.756 ----- RESID 34 (G): ----- ----- ----- 0.559 ----- -0.686 RESID 35 (H): ----- -1.257 ----- ----- -4.219 -0.995 RESID 36 (P): ----- -0.676 ----- 0.524 ----- ----- RESID 37 (T): ----- -0.089 ----- ----- 0.324 0.099 RESID 38 (C): ----- 0.175 ----- -1.755 6.944 -0.117 RESID 39 (T): ----- -0.361 ----- ----- 0.168 0.170 RESID 40 (C): ----- 0.918 ----- -5.602 6.329 -0.155 RESID 41 (S): ----- -0.201 ----- ----- 1.765 0.165 DATA CS_STAT_INFO N RMS: 1.490 ppm Count: 2 Average Difference: 0.519 +/- 1.976 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 47 Average Difference: -0.005 +/- 0.430 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: 1.950 ppm Count: 26 Average Difference: 0.424 +/- 1.941 ppm DATA CS_STAT_INFO CB RMS: 4.594 ppm Count: 30 Average Difference: -1.456 +/- 4.432 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 35 Average Difference: 0.008 +/- 0.488 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.141 -0.170 RESID 2 (F): CA 59.042 59.042 58.301 0.741 RESID 2 (F): CB 37.320 37.320 36.440 0.881 RESID 2 (F): H 8.600 8.600 8.091 0.509 RESID 3 (G): CA 44.873 44.873 45.068 -0.195 RESID 3 (G): H 8.004 8.004 8.420 -0.416 RESID 4 (C): HA 4.773 4.773 5.063 -0.290 RESID 4 (C): CB 37.787 37.787 28.341 9.446 RESID 4 (C): H 7.575 7.575 7.746 -0.171 RESID 5 (P): HA 4.689 4.689 4.468 0.221 RESID 5 (P): CA 63.109 63.109 63.816 -0.707 RESID 5 (P): CB 35.383 35.383 31.781 3.602 RESID 6 (G): CA 46.594 46.594 45.439 1.155 RESID 6 (G): H 8.907 8.907 8.222 0.685 RESID 7 (D): HA 5.007 5.007 4.936 0.071 RESID 7 (D): CA 52.476 52.476 52.597 -0.121 RESID 7 (D): CB 40.265 40.265 40.462 -0.197 RESID 7 (D): H 8.466 8.466 8.050 0.416 RESID 8 (A): HA 3.997 3.997 4.146 -0.149 RESID 8 (A): CB 18.899 18.899 18.937 -0.038 RESID 8 (A): H 8.560 8.560 8.337 0.223 RESID 9 (Y): HA 4.310 4.310 4.066 0.244 RESID 9 (Y): CB 37.479 37.479 38.750 -1.271 RESID 9 (Y): H 8.432 8.432 8.641 -0.209 RESID 10 (Q): HA 3.944 3.944 4.100 -0.156 RESID 10 (Q): CA 58.635 58.635 58.815 -0.180 RESID 10 (Q): CB 28.359 28.359 28.466 -0.107 RESID 10 (Q): H 7.861 7.861 8.407 -0.546 RESID 11 (C): HA 4.887 4.887 4.250 0.637 RESID 11 (C): CA 58.558 58.558 61.833 -3.275 RESID 11 (C): CB 35.874 35.874 25.445 10.430 RESID 11 (C): H 7.341 7.341 7.756 -0.415 RESID 12 (S): N 117.382 117.382 116.500 0.882 RESID 12 (S): HA 3.692 3.692 3.875 -0.183 RESID 12 (S): CB 62.945 62.945 62.587 0.359 RESID 12 (S): H 8.513 8.513 8.046 0.467 RESID 13 (E): HA 3.830 3.830 3.729 0.101 RESID 13 (E): CA 59.100 59.100 59.437 -0.337 RESID 13 (E): CB 29.300 29.300 29.487 -0.187 RESID 13 (E): H 8.199 8.199 7.942 0.257 RESID 14 (H): HA 4.267 4.267 4.122 0.145 RESID 14 (H): CA 58.635 58.635 59.273 -0.638 RESID 14 (H): CB 27.075 27.075 29.361 -2.286 RESID 14 (H): H 8.250 8.250 8.076 0.174 RESID 15 (C): HA 3.744 3.744 3.685 0.059 RESID 15 (C): CA 59.908 59.908 62.545 -2.637 RESID 15 (C): CB 39.359 39.359 25.601 13.758 RESID 15 (C): H 8.419 8.419 7.955 0.464 RESID 16 (R): HA 3.595 3.595 4.061 -0.466 RESID 16 (R): CA 60.189 60.189 58.913 1.276 RESID 16 (R): CB 30.308 30.308 29.876 0.432 RESID 16 (R): H 8.081 8.081 8.312 -0.231 RESID 17 (A): HA 4.079 4.079 4.090 -0.011 RESID 17 (A): CA 54.160 54.160 54.382 -0.222 RESID 17 (A): CB 17.772 17.772 18.215 -0.443 RESID 17 (A): H 7.763 7.763 7.750 0.013 RESID 18 (L): HA 4.007 4.007 4.024 -0.017 RESID 18 (L): CB 42.373 42.373 42.028 0.345 RESID 18 (L): H 7.265 7.265 6.997 0.268 RESID 20 (G): CA 47.074 47.074 46.327 0.747 RESID 20 (G): H 9.107 9.107 8.695 0.412 RESID 21 (G): CA 44.531 44.531 44.819 -0.288 RESID 21 (G): H 8.671 8.671 8.127 0.544 RESID 22 (R): N 119.872 119.872 121.775 -1.903 RESID 22 (R): HA 3.993 3.993 4.087 -0.094 RESID 22 (R): CA 56.615 56.615 55.813 0.802 RESID 22 (R): CB 30.724 30.724 29.819 0.905 RESID 22 (R): H 6.965 6.965 7.512 -0.547 RESID 23 (T): HA 4.277 4.277 4.316 -0.039 RESID 23 (T): CB 70.344 70.344 69.694 0.650 RESID 23 (T): H 8.837 8.837 8.165 0.672 RESID 24 (G): CA 45.157 45.157 45.191 -0.035 RESID 24 (G): H 7.354 7.354 7.262 0.092 RESID 25 (G): CA 46.801 46.801 45.227 1.573 RESID 25 (G): H 8.054 8.054 7.629 0.425 RESID 26 (Y): HA 4.774 4.774 4.892 -0.118 RESID 26 (Y): CB 39.721 39.721 42.808 -3.087 RESID 26 (Y): H 8.932 8.932 8.924 0.008 RESID 27 (C): HA 5.188 5.188 5.687 -0.499 RESID 27 (C): CA 52.852 52.852 57.857 -5.005 RESID 27 (C): CB 37.300 37.300 29.465 7.835 RESID 27 (C): H 8.753 8.753 8.746 0.007 RESID 28 (A): HA 4.654 4.654 4.816 -0.162 RESID 28 (A): CA 50.603 50.603 50.600 0.003 RESID 28 (A): CB 20.758 20.758 21.932 -1.174 RESID 28 (A): H 9.122 9.122 9.089 0.033 RESID 29 (G): CA 44.708 44.708 44.403 0.305 RESID 29 (G): H 8.548 8.548 8.301 0.247 RESID 30 (P): HA 4.348 4.348 4.046 0.302 RESID 30 (P): CB 31.840 31.840 32.077 -0.237 RESID 31 (W): HA 4.800 4.800 4.449 0.351 RESID 31 (W): CB 27.706 27.706 29.081 -1.375 RESID 31 (W): H 9.002 9.002 7.954 1.048 RESID 32 (Y): HA 3.882 3.882 4.799 -0.917 RESID 32 (Y): CA 58.010 58.010 55.382 2.628 RESID 32 (Y): CB 35.410 35.410 40.172 -4.762 RESID 32 (Y): H 6.367 6.367 6.776 -0.409 RESID 33 (L): HA 4.450 4.450 3.976 0.474 RESID 33 (L): CA 53.688 53.688 55.565 -1.877 RESID 33 (L): CB 42.778 42.778 41.448 1.330 RESID 34 (G): CA 45.810 45.810 45.354 0.456 RESID 34 (G): H 7.632 7.632 8.124 -0.492 RESID 35 (H): HA 3.705 3.705 5.007 -1.302 RESID 35 (H): CB 25.764 25.764 29.788 -4.024 RESID 35 (H): H 7.334 7.334 8.329 -0.995 RESID 36 (P): HA 3.874 3.874 4.376 -0.502 RESID 36 (P): CA 64.072 64.072 63.918 0.154 RESID 37 (T): HA 4.356 4.356 4.393 -0.037 RESID 37 (T): CB 69.525 69.525 69.227 0.298 RESID 37 (T): H 8.185 8.185 8.036 0.149 RESID 38 (C): HA 5.026 5.026 4.772 0.254 RESID 38 (C): CA 57.050 57.050 59.119 -2.069 RESID 38 (C): CB 34.921 34.921 27.811 7.110 RESID 38 (C): H 9.046 9.046 9.149 -0.103 RESID 39 (T): HA 4.277 4.277 4.697 -0.420 RESID 39 (T): CB 70.474 70.474 71.622 -1.148 RESID 39 (T): H 9.272 9.272 9.205 0.067 RESID 40 (C): HA 5.467 5.467 4.619 0.848 RESID 40 (C): CA 52.065 52.065 57.967 -5.902 RESID 40 (C): CB 35.086 35.086 28.659 6.427 RESID 40 (C): H 8.658 8.658 8.894 -0.236 RESID 41 (S): HA 4.771 4.771 4.971 -0.200 RESID 41 (S): CB 66.158 66.158 64.552 1.605 RESID 41 (S): H 8.680 8.680 8.573 0.107 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.195 ----- -0.416 RESID 4 (C): ----- -0.290 ----- ----- 9.446 -0.171 RESID 5 (P): ----- 0.221 ----- -0.707 3.602 ----- RESID 6 (G): ----- ----- ----- 1.155 ----- 0.685 RESID 7 (D): ----- 0.071 ----- -0.121 -0.197 0.416 RESID 8 (A): ----- -0.149 ----- ----- -0.038 0.223 RESID 9 (Y): ----- 0.244 ----- ----- -1.271 -0.209 RESID 10 (Q): ----- -0.156 ----- -0.180 -0.107 -0.546 RESID 11 (C): ----- 0.637 ----- -3.275 10.430 -0.415 RESID 12 (S): 0.882 -0.183 ----- ----- 0.359 0.467 RESID 13 (E): ----- 0.101 ----- -0.337 -0.187 0.257 RESID 14 (H): ----- 0.145 ----- -0.638 -2.286 0.174 RESID 15 (C): ----- 0.059 ----- -2.637 13.758 0.464 RESID 16 (R): ----- -0.466 ----- 1.276 0.432 -0.231 RESID 17 (A): ----- -0.011 ----- -0.222 -0.443 0.013 RESID 18 (L): ----- -0.017 ----- ----- 0.345 0.268 RESID 20 (G): ----- ----- ----- 0.747 ----- 0.412 RESID 21 (G): ----- ----- ----- -0.288 ----- 0.544 RESID 22 (R): -1.903 -0.094 ----- 0.802 0.905 -0.547 RESID 23 (T): ----- -0.039 ----- ----- 0.650 0.672 RESID 24 (G): ----- ----- ----- -0.035 ----- 0.092 RESID 25 (G): ----- ----- ----- 1.573 ----- 0.425 RESID 26 (Y): ----- -0.118 ----- ----- -3.087 0.008 RESID 27 (C): ----- -0.499 ----- -5.005 7.835 0.007 RESID 28 (A): ----- -0.162 ----- 0.003 -1.174 0.033 RESID 29 (G): ----- ----- ----- 0.305 ----- 0.247 RESID 30 (P): ----- 0.302 ----- ----- -0.237 ----- RESID 31 (W): ----- 0.351 ----- ----- -1.375 1.048 RESID 32 (Y): ----- -0.917 ----- 2.628 -4.762 -0.409 RESID 33 (L): ----- 0.474 ----- -1.877 1.330 ----- RESID 34 (G): ----- ----- ----- 0.456 ----- -0.492 RESID 35 (H): ----- -1.302 ----- ----- -4.024 -0.995 RESID 36 (P): ----- -0.502 ----- 0.154 ----- ----- RESID 37 (T): ----- -0.037 ----- ----- 0.298 0.149 RESID 38 (C): ----- 0.254 ----- -2.069 7.110 -0.103 RESID 39 (T): ----- -0.420 ----- ----- -1.148 0.067 RESID 40 (C): ----- 0.848 ----- -5.902 6.427 -0.236 RESID 41 (S): ----- -0.200 ----- ----- 1.605 0.107 DATA CS_STAT_INFO N RMS: 1.483 ppm Count: 2 Average Difference: 0.510 +/- 1.969 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 47 Average Difference: -0.012 +/- 0.426 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: 1.971 ppm Count: 26 Average Difference: 0.525 +/- 1.938 ppm DATA CS_STAT_INFO CB RMS: 4.548 ppm Count: 30 Average Difference: -1.503 +/- 4.366 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 35 Average Difference: -0.072 +/- 0.427 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.130 -0.159 RESID 2 (F): CA 59.042 59.042 58.209 0.833 RESID 2 (F): CB 37.320 37.320 36.294 1.026 RESID 2 (F): H 8.600 8.600 8.082 0.518 RESID 3 (G): CA 44.873 44.873 45.112 -0.239 RESID 3 (G): H 8.004 8.004 8.276 -0.272 RESID 4 (C): HA 4.773 4.773 5.153 -0.380 RESID 4 (C): CB 37.787 37.787 28.228 9.559 RESID 4 (C): H 7.575 7.575 7.709 -0.134 RESID 5 (P): HA 4.689 4.689 4.478 0.211 RESID 5 (P): CA 63.109 63.109 63.562 -0.453 RESID 5 (P): CB 35.383 35.383 32.596 2.787 RESID 6 (G): CA 46.594 46.594 44.833 1.761 RESID 6 (G): H 8.907 8.907 8.543 0.364 RESID 7 (D): HA 5.007 5.007 5.005 0.002 RESID 7 (D): CA 52.476 52.476 52.766 -0.289 RESID 7 (D): CB 40.265 40.265 42.661 -2.396 RESID 7 (D): H 8.466 8.466 8.255 0.211 RESID 8 (A): HA 3.997 3.997 4.374 -0.377 RESID 8 (A): CB 18.899 18.899 19.137 -0.239 RESID 8 (A): H 8.560 8.560 8.768 -0.208 RESID 9 (Y): HA 4.310 4.310 4.049 0.261 RESID 9 (Y): CB 37.479 37.479 38.820 -1.341 RESID 9 (Y): H 8.432 8.432 8.867 -0.435 RESID 10 (Q): HA 3.944 3.944 4.189 -0.245 RESID 10 (Q): CA 58.635 58.635 59.052 -0.417 RESID 10 (Q): CB 28.359 28.359 28.487 -0.128 RESID 10 (Q): H 7.861 7.861 8.950 -1.089 RESID 11 (C): HA 4.887 4.887 4.295 0.592 RESID 11 (C): CA 58.558 58.558 61.539 -2.982 RESID 11 (C): CB 35.874 35.874 25.398 10.476 RESID 11 (C): H 7.341 7.341 8.112 -0.771 RESID 12 (S): N 117.382 117.382 116.797 0.585 RESID 12 (S): HA 3.692 3.692 3.931 -0.239 RESID 12 (S): CB 62.945 62.945 62.650 0.295 RESID 12 (S): H 8.513 8.513 8.342 0.171 RESID 13 (E): HA 3.830 3.830 3.758 0.072 RESID 13 (E): CA 59.100 59.100 59.353 -0.253 RESID 13 (E): CB 29.300 29.300 29.515 -0.215 RESID 13 (E): H 8.199 8.199 8.068 0.131 RESID 14 (H): HA 4.267 4.267 4.134 0.133 RESID 14 (H): CA 58.635 58.635 59.340 -0.705 RESID 14 (H): CB 27.075 27.075 29.410 -2.335 RESID 14 (H): H 8.250 8.250 8.106 0.144 RESID 15 (C): HA 3.744 3.744 3.768 -0.024 RESID 15 (C): CA 59.908 59.908 62.654 -2.747 RESID 15 (C): CB 39.359 39.359 25.639 13.720 RESID 15 (C): H 8.419 8.419 8.065 0.354 RESID 16 (R): HA 3.595 3.595 4.061 -0.466 RESID 16 (R): CA 60.189 60.189 58.896 1.293 RESID 16 (R): CB 30.308 30.308 29.901 0.407 RESID 16 (R): H 8.081 8.081 8.310 -0.229 RESID 17 (A): HA 4.079 4.079 4.118 -0.039 RESID 17 (A): CA 54.160 54.160 54.335 -0.175 RESID 17 (A): CB 17.772 17.772 18.273 -0.501 RESID 17 (A): H 7.763 7.763 7.715 0.048 RESID 18 (L): HA 4.007 4.007 3.982 0.025 RESID 18 (L): CB 42.373 42.373 42.003 0.370 RESID 18 (L): H 7.265 7.265 7.139 0.126 RESID 20 (G): CA 47.074 47.074 46.301 0.773 RESID 20 (G): H 9.107 9.107 8.702 0.405 RESID 21 (G): CA 44.531 44.531 44.810 -0.279 RESID 21 (G): H 8.671 8.671 8.088 0.583 RESID 22 (R): N 119.872 119.872 121.456 -1.584 RESID 22 (R): HA 3.993 3.993 4.004 -0.011 RESID 22 (R): CA 56.615 56.615 55.722 0.893 RESID 22 (R): CB 30.724 30.724 29.887 0.837 RESID 22 (R): H 6.965 6.965 7.564 -0.599 RESID 23 (T): HA 4.277 4.277 4.374 -0.097 RESID 23 (T): CB 70.344 70.344 69.685 0.659 RESID 23 (T): H 8.837 8.837 8.133 0.704 RESID 24 (G): CA 45.157 45.157 45.113 0.044 RESID 24 (G): H 7.354 7.354 7.248 0.106 RESID 25 (G): CA 46.801 46.801 45.038 1.763 RESID 25 (G): H 8.054 8.054 7.736 0.318 RESID 26 (Y): HA 4.774 4.774 4.903 -0.129 RESID 26 (Y): CB 39.721 39.721 42.135 -2.414 RESID 26 (Y): H 8.932 8.932 8.773 0.159 RESID 27 (C): HA 5.188 5.188 5.673 -0.485 RESID 27 (C): CA 52.852 52.852 57.469 -4.617 RESID 27 (C): CB 37.300 37.300 30.492 6.808 RESID 27 (C): H 8.753 8.753 8.576 0.177 RESID 28 (A): HA 4.654 4.654 5.019 -0.365 RESID 28 (A): CA 50.603 50.603 50.478 0.125 RESID 28 (A): CB 20.758 20.758 22.203 -1.446 RESID 28 (A): H 9.122 9.122 9.115 0.007 RESID 29 (G): CA 44.708 44.708 44.550 0.158 RESID 29 (G): H 8.548 8.548 8.338 0.210 RESID 30 (P): HA 4.348 4.348 4.164 0.184 RESID 30 (P): CB 31.840 31.840 32.130 -0.290 RESID 31 (W): HA 4.800 4.800 4.424 0.376 RESID 31 (W): CB 27.706 27.706 29.128 -1.422 RESID 31 (W): H 9.002 9.002 8.164 0.838 RESID 32 (Y): HA 3.882 3.882 4.782 -0.900 RESID 32 (Y): CA 58.010 58.010 55.268 2.742 RESID 32 (Y): CB 35.410 35.410 40.007 -4.597 RESID 32 (Y): H 6.367 6.367 6.754 -0.387 RESID 33 (L): HA 4.450 4.450 4.014 0.436 RESID 33 (L): CA 53.688 53.688 55.143 -1.455 RESID 33 (L): CB 42.778 42.778 41.984 0.793 RESID 34 (G): CA 45.810 45.810 45.311 0.499 RESID 34 (G): H 7.632 7.632 8.313 -0.681 RESID 35 (H): HA 3.705 3.705 4.992 -1.287 RESID 35 (H): CB 25.764 25.764 29.722 -3.958 RESID 35 (H): H 7.334 7.334 8.438 -1.104 RESID 36 (P): HA 3.874 3.874 4.531 -0.657 RESID 36 (P): CA 64.072 64.072 63.617 0.455 RESID 37 (T): HA 4.356 4.356 4.474 -0.118 RESID 37 (T): CB 69.525 69.525 69.076 0.449 RESID 37 (T): H 8.185 8.185 8.292 -0.107 RESID 38 (C): HA 5.026 5.026 5.008 0.018 RESID 38 (C): CA 57.050 57.050 58.842 -1.792 RESID 38 (C): CB 34.921 34.921 28.992 5.929 RESID 38 (C): H 9.046 9.046 9.130 -0.084 RESID 39 (T): HA 4.277 4.277 4.626 -0.349 RESID 39 (T): CB 70.474 70.474 70.891 -0.417 RESID 39 (T): H 9.272 9.272 8.993 0.279 RESID 40 (C): HA 5.467 5.467 4.462 1.005 RESID 40 (C): CA 52.065 52.065 57.608 -5.543 RESID 40 (C): CB 35.086 35.086 29.044 6.042 RESID 40 (C): H 8.658 8.658 8.785 -0.127 RESID 41 (S): HA 4.771 4.771 4.921 -0.150 RESID 41 (S): CB 66.158 66.158 64.197 1.961 RESID 41 (S): H 8.680 8.680 8.417 0.263 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.239 ----- -0.272 RESID 4 (C): ----- -0.380 ----- ----- 9.559 -0.134 RESID 5 (P): ----- 0.211 ----- -0.453 2.787 ----- RESID 6 (G): ----- ----- ----- 1.761 ----- 0.364 RESID 7 (D): ----- 0.002 ----- -0.289 -2.396 0.211 RESID 8 (A): ----- -0.377 ----- ----- -0.239 -0.208 RESID 9 (Y): ----- 0.261 ----- ----- -1.341 -0.435 RESID 10 (Q): ----- -0.245 ----- -0.417 -0.128 -1.089 RESID 11 (C): ----- 0.592 ----- -2.982 10.476 -0.771 RESID 12 (S): 0.585 -0.239 ----- ----- 0.295 0.171 RESID 13 (E): ----- 0.072 ----- -0.253 -0.215 0.131 RESID 14 (H): ----- 0.133 ----- -0.705 -2.335 0.144 RESID 15 (C): ----- -0.024 ----- -2.747 13.720 0.354 RESID 16 (R): ----- -0.466 ----- 1.293 0.407 -0.229 RESID 17 (A): ----- -0.039 ----- -0.175 -0.501 0.048 RESID 18 (L): ----- 0.025 ----- ----- 0.370 0.126 RESID 20 (G): ----- ----- ----- 0.773 ----- 0.405 RESID 21 (G): ----- ----- ----- -0.279 ----- 0.583 RESID 22 (R): -1.584 -0.011 ----- 0.893 0.837 -0.599 RESID 23 (T): ----- -0.097 ----- ----- 0.659 0.704 RESID 24 (G): ----- ----- ----- 0.044 ----- 0.106 RESID 25 (G): ----- ----- ----- 1.763 ----- 0.318 RESID 26 (Y): ----- -0.129 ----- ----- -2.414 0.159 RESID 27 (C): ----- -0.485 ----- -4.617 6.808 0.177 RESID 28 (A): ----- -0.365 ----- 0.125 -1.446 0.007 RESID 29 (G): ----- ----- ----- 0.158 ----- 0.210 RESID 30 (P): ----- 0.184 ----- ----- -0.290 ----- RESID 31 (W): ----- 0.376 ----- ----- -1.422 0.838 RESID 32 (Y): ----- -0.900 ----- 2.742 -4.597 -0.387 RESID 33 (L): ----- 0.436 ----- -1.455 0.793 ----- RESID 34 (G): ----- ----- ----- 0.499 ----- -0.681 RESID 35 (H): ----- -1.287 ----- ----- -3.958 -1.104 RESID 36 (P): ----- -0.657 ----- 0.455 ----- ----- RESID 37 (T): ----- -0.118 ----- ----- 0.449 -0.107 RESID 38 (C): ----- 0.018 ----- -1.792 5.929 -0.084 RESID 39 (T): ----- -0.349 ----- ----- -0.417 0.279 RESID 40 (C): ----- 1.005 ----- -5.543 6.042 -0.127 RESID 41 (S): ----- -0.150 ----- ----- 1.961 0.263 DATA CS_STAT_INFO N RMS: 1.194 ppm Count: 2 Average Difference: 0.499 +/- 1.534 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 47 Average Difference: 0.015 +/- 0.440 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: 1.891 ppm Count: 26 Average Difference: 0.408 +/- 1.883 ppm DATA CS_STAT_INFO CB RMS: 4.407 ppm Count: 30 Average Difference: -1.347 +/- 4.268 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 35 Average Difference: 0.003 +/- 0.457 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.971 3.971 4.169 -0.198 RESID 2 (F): CA 59.042 59.042 58.220 0.822 RESID 2 (F): CB 37.320 37.320 36.520 0.800 RESID 2 (F): H 8.600 8.600 8.119 0.481 RESID 3 (G): CA 44.873 44.873 44.932 -0.059 RESID 3 (G): H 8.004 8.004 8.355 -0.351 RESID 4 (C): HA 4.773 4.773 5.132 -0.359 RESID 4 (C): CB 37.787 37.787 28.546 9.241 RESID 4 (C): H 7.575 7.575 7.761 -0.186 RESID 5 (P): HA 4.689 4.689 4.420 0.269 RESID 5 (P): CA 63.109 63.109 63.885 -0.775 RESID 5 (P): CB 35.383 35.383 31.994 3.389 RESID 6 (G): CA 46.594 46.594 45.214 1.381 RESID 6 (G): H 8.907 8.907 8.694 0.213 RESID 7 (D): HA 5.007 5.007 4.976 0.031 RESID 7 (D): CA 52.476 52.476 52.518 -0.042 RESID 7 (D): CB 40.265 40.265 42.543 -2.278 RESID 7 (D): H 8.466 8.466 8.237 0.229 RESID 8 (A): HA 3.997 3.997 4.351 -0.354 RESID 8 (A): CB 18.899 18.899 19.159 -0.260 RESID 8 (A): H 8.560 8.560 8.744 -0.184 RESID 9 (Y): HA 4.310 4.310 4.037 0.273 RESID 9 (Y): CB 37.479 37.479 38.904 -1.425 RESID 9 (Y): H 8.432 8.432 8.903 -0.471 RESID 10 (Q): HA 3.944 3.944 4.249 -0.305 RESID 10 (Q): CA 58.635 58.635 58.941 -0.306 RESID 10 (Q): CB 28.359 28.359 28.468 -0.109 RESID 10 (Q): H 7.861 7.861 9.061 -1.200 RESID 11 (C): HA 4.887 4.887 4.302 0.585 RESID 11 (C): CA 58.558 58.558 61.672 -3.114 RESID 11 (C): CB 35.874 35.874 25.373 10.501 RESID 11 (C): H 7.341 7.341 8.191 -0.850 RESID 12 (S): N 117.382 117.382 116.638 0.744 RESID 12 (S): HA 3.692 3.692 3.900 -0.208 RESID 12 (S): CB 62.945 62.945 62.616 0.329 RESID 12 (S): H 8.513 8.513 8.261 0.252 RESID 13 (E): HA 3.830 3.830 3.777 0.053 RESID 13 (E): CA 59.100 59.100 59.370 -0.270 RESID 13 (E): CB 29.300 29.300 29.546 -0.246 RESID 13 (E): H 8.199 8.199 7.965 0.234 RESID 14 (H): HA 4.267 4.267 4.164 0.103 RESID 14 (H): CA 58.635 58.635 59.417 -0.783 RESID 14 (H): CB 27.075 27.075 29.504 -2.429 RESID 14 (H): H 8.250 8.250 8.199 0.051 RESID 15 (C): HA 3.744 3.744 3.834 -0.090 RESID 15 (C): CA 59.908 59.908 62.695 -2.787 RESID 15 (C): CB 39.359 39.359 25.676 13.683 RESID 15 (C): H 8.419 8.419 8.082 0.337 RESID 16 (R): HA 3.595 3.595 4.042 -0.447 RESID 16 (R): CA 60.189 60.189 58.927 1.262 RESID 16 (R): CB 30.308 30.308 29.860 0.448 RESID 16 (R): H 8.081 8.081 8.335 -0.254 RESID 17 (A): HA 4.079 4.079 4.098 -0.019 RESID 17 (A): CA 54.160 54.160 54.377 -0.217 RESID 17 (A): CB 17.772 17.772 18.225 -0.453 RESID 17 (A): H 7.763 7.763 7.690 0.073 RESID 18 (L): HA 4.007 4.007 3.974 0.033 RESID 18 (L): CB 42.373 42.373 41.983 0.390 RESID 18 (L): H 7.265 7.265 7.116 0.149 RESID 20 (G): CA 47.074 47.074 46.328 0.746 RESID 20 (G): H 9.107 9.107 8.719 0.388 RESID 21 (G): CA 44.531 44.531 44.790 -0.259 RESID 21 (G): H 8.671 8.671 8.098 0.573 RESID 22 (R): N 119.872 119.872 121.853 -1.981 RESID 22 (R): HA 3.993 3.993 3.937 0.056 RESID 22 (R): CA 56.615 56.615 56.029 0.586 RESID 22 (R): CB 30.724 30.724 29.736 0.988 RESID 22 (R): H 6.965 6.965 7.576 -0.611 RESID 23 (T): HA 4.277 4.277 4.319 -0.042 RESID 23 (T): CB 70.344 70.344 69.660 0.684 RESID 23 (T): H 8.837 8.837 8.142 0.695 RESID 24 (G): CA 45.157 45.157 45.163 -0.005 RESID 24 (G): H 7.354 7.354 7.288 0.066 RESID 25 (G): CA 46.801 46.801 45.077 1.724 RESID 25 (G): H 8.054 8.054 7.601 0.453 RESID 26 (Y): HA 4.774 4.774 4.947 -0.173 RESID 26 (Y): CB 39.721 39.721 42.346 -2.624 RESID 26 (Y): H 8.932 8.932 9.013 -0.081 RESID 27 (C): HA 5.188 5.188 5.732 -0.544 RESID 27 (C): CA 52.852 52.852 57.791 -4.939 RESID 27 (C): CB 37.300 37.300 30.307 6.993 RESID 27 (C): H 8.753 8.753 8.608 0.145 RESID 28 (A): HA 4.654 4.654 4.915 -0.261 RESID 28 (A): CA 50.603 50.603 51.134 -0.531 RESID 28 (A): CB 20.758 20.758 21.289 -0.531 RESID 28 (A): H 9.122 9.122 9.193 -0.071 RESID 29 (G): CA 44.708 44.708 44.924 -0.216 RESID 29 (G): H 8.548 8.548 8.008 0.540 RESID 30 (P): HA 4.348 4.348 3.754 0.594 RESID 30 (P): CB 31.840 31.840 31.810 0.030 RESID 31 (W): HA 4.800 4.800 4.450 0.350 RESID 31 (W): CB 27.706 27.706 29.230 -1.524 RESID 31 (W): H 9.002 9.002 7.393 1.609 RESID 32 (Y): HA 3.882 3.882 4.665 -0.783 RESID 32 (Y): CA 58.010 58.010 56.092 1.918 RESID 32 (Y): CB 35.410 35.410 38.860 -3.450 RESID 32 (Y): H 6.367 6.367 6.840 -0.473 RESID 33 (L): HA 4.450 4.450 3.933 0.517 RESID 33 (L): CA 53.688 53.688 55.158 -1.470 RESID 33 (L): CB 42.778 42.778 41.835 0.943 RESID 34 (G): CA 45.810 45.810 45.208 0.602 RESID 34 (G): H 7.632 7.632 8.348 -0.716 RESID 35 (H): HA 3.705 3.705 4.961 -1.256 RESID 35 (H): CB 25.764 25.764 29.899 -4.135 RESID 35 (H): H 7.334 7.334 8.168 -0.834 RESID 36 (P): HA 3.874 3.874 4.303 -0.429 RESID 36 (P): CA 64.072 64.072 64.264 -0.192 RESID 37 (T): HA 4.356 4.356 4.463 -0.107 RESID 37 (T): CB 69.525 69.525 69.624 -0.099 RESID 37 (T): H 8.185 8.185 8.315 -0.130 RESID 38 (C): HA 5.026 5.026 4.830 0.196 RESID 38 (C): CA 57.050 57.050 58.983 -1.933 RESID 38 (C): CB 34.921 34.921 28.338 6.583 RESID 38 (C): H 9.046 9.046 9.130 -0.084 RESID 39 (T): HA 4.277 4.277 4.638 -0.361 RESID 39 (T): CB 70.474 70.474 70.552 -0.078 RESID 39 (T): H 9.272 9.272 9.062 0.210 RESID 40 (C): HA 5.467 5.467 4.567 0.900 RESID 40 (C): CA 52.065 52.065 57.755 -5.690 RESID 40 (C): CB 35.086 35.086 28.825 6.261 RESID 40 (C): H 8.658 8.658 8.819 -0.161 RESID 41 (S): HA 4.771 4.771 4.983 -0.212 RESID 41 (S): CB 66.158 66.158 64.561 1.597 RESID 41 (S): H 8.680 8.680 8.526 0.154 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.059 ----- -0.351 RESID 4 (C): ----- -0.359 ----- ----- 9.241 -0.186 RESID 5 (P): ----- 0.269 ----- -0.775 3.389 ----- RESID 6 (G): ----- ----- ----- 1.381 ----- 0.213 RESID 7 (D): ----- 0.031 ----- -0.042 -2.278 0.229 RESID 8 (A): ----- -0.354 ----- ----- -0.260 -0.184 RESID 9 (Y): ----- 0.273 ----- ----- -1.425 -0.471 RESID 10 (Q): ----- -0.305 ----- -0.306 -0.109 -1.200 RESID 11 (C): ----- 0.585 ----- -3.114 10.501 -0.850 RESID 12 (S): 0.744 -0.208 ----- ----- 0.329 0.252 RESID 13 (E): ----- 0.053 ----- -0.270 -0.246 0.234 RESID 14 (H): ----- 0.103 ----- -0.783 -2.429 0.051 RESID 15 (C): ----- -0.090 ----- -2.787 13.683 0.337 RESID 16 (R): ----- -0.447 ----- 1.262 0.448 -0.254 RESID 17 (A): ----- -0.019 ----- -0.217 -0.453 0.073 RESID 18 (L): ----- 0.033 ----- ----- 0.390 0.149 RESID 20 (G): ----- ----- ----- 0.746 ----- 0.388 RESID 21 (G): ----- ----- ----- -0.259 ----- 0.573 RESID 22 (R): -1.981 0.056 ----- 0.586 0.988 -0.611 RESID 23 (T): ----- -0.042 ----- ----- 0.684 0.695 RESID 24 (G): ----- ----- ----- -0.005 ----- 0.066 RESID 25 (G): ----- ----- ----- 1.724 ----- 0.453 RESID 26 (Y): ----- -0.173 ----- ----- -2.624 -0.081 RESID 27 (C): ----- -0.544 ----- -4.939 6.993 0.145 RESID 28 (A): ----- -0.261 ----- -0.531 -0.531 -0.071 RESID 29 (G): ----- ----- ----- -0.216 ----- 0.540 RESID 30 (P): ----- 0.594 ----- ----- 0.030 ----- RESID 31 (W): ----- 0.350 ----- ----- -1.524 1.609 RESID 32 (Y): ----- -0.783 ----- 1.918 -3.450 -0.473 RESID 33 (L): ----- 0.517 ----- -1.470 0.943 ----- RESID 34 (G): ----- ----- ----- 0.602 ----- -0.716 RESID 35 (H): ----- -1.256 ----- ----- -4.135 -0.834 RESID 36 (P): ----- -0.429 ----- -0.192 ----- ----- RESID 37 (T): ----- -0.107 ----- ----- -0.099 -0.130 RESID 38 (C): ----- 0.196 ----- -1.933 6.583 -0.084 RESID 39 (T): ----- -0.361 ----- ----- -0.078 0.210 RESID 40 (C): ----- 0.900 ----- -5.690 6.261 -0.161 RESID 41 (S): ----- -0.212 ----- ----- 1.597 0.154 DATA CS_STAT_INFO N RMS: 1.496 ppm Count: 2 Average Difference: 0.618 +/- 1.927 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 47 Average Difference: -0.030 +/- 0.442 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: 1.902 ppm Count: 26 Average Difference: 0.560 +/- 1.854 ppm DATA CS_STAT_INFO CB RMS: 4.411 ppm Count: 30 Average Difference: -1.441 +/- 4.241 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 35 Average Difference: -0.006 +/- 0.521 ppm