For BMRB entry 25268: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.400 4.400 4.226 0.174 RESID 2 (K): CA 56.200 56.200 57.616 -1.416 RESID 2 (K): CB 33.300 33.300 33.157 0.143 RESID 3 (F): N 120.647 120.647 116.327 4.320 RESID 3 (F): HA 4.554 4.554 4.337 0.217 RESID 3 (F): CA 58.080 58.080 56.882 1.198 RESID 3 (F): CB 40.155 40.155 40.206 -0.051 RESID 3 (F): H 8.333 8.333 7.479 0.854 RESID 4 (Y): N 119.545 119.545 122.988 -3.443 RESID 4 (Y): HA 4.484 4.484 4.443 0.041 RESID 4 (Y): CA 58.100 58.100 57.562 0.538 RESID 4 (Y): CB 38.700 38.700 38.478 0.222 RESID 4 (Y): H 7.835 7.835 7.294 0.541 RESID 5 (T): N 113.849 113.849 116.675 -2.826 RESID 5 (T): HA 4.327 4.327 4.238 0.089 RESID 5 (T): CA 62.200 62.200 63.535 -1.335 RESID 5 (T): CB 69.500 69.500 69.240 0.260 RESID 5 (T): H 7.921 7.921 8.492 -0.571 RESID 6 (I): N 121.812 121.812 121.294 0.518 RESID 6 (I): HA 4.242 4.242 4.142 0.100 RESID 6 (I): CA 60.900 60.900 61.728 -0.828 RESID 6 (I): CB 39.278 39.278 39.059 0.219 RESID 6 (I): H 7.877 7.877 7.557 0.320 RESID 7 (K): N 124.588 124.588 125.568 -0.980 RESID 7 (K): HA 4.466 4.466 4.401 0.065 RESID 7 (K): CA 56.200 56.200 55.867 0.333 RESID 7 (K): CB 33.300 33.300 31.619 1.681 RESID 7 (K): H 8.210 8.210 8.454 -0.244 RESID 8 (L): N 123.110 123.110 118.082 5.028 RESID 8 (L): HA 4.508 4.508 4.431 0.077 RESID 8 (L): CA 54.900 54.900 55.165 -0.265 RESID 8 (L): CB 41.800 41.800 40.489 1.311 RESID 8 (L): H 8.421 8.421 7.388 1.033 RESID 9 (P): HA 4.451 4.451 4.569 -0.118 RESID 9 (P): CA 63.800 63.800 64.348 -0.548 RESID 9 (P): CB 31.900 31.900 32.896 -0.996 RESID 10 (K): HA 4.099 4.099 4.370 -0.271 RESID 10 (K): CA 59.200 59.200 56.220 2.980 RESID 10 (K): CB 32.400 32.400 31.747 0.653 RESID 11 (F): N 117.741 117.741 123.702 -5.961 RESID 11 (F): HA 4.573 4.573 4.042 0.531 RESID 11 (F): CA 59.646 59.646 60.971 -1.325 RESID 11 (F): CB 38.700 38.700 38.780 -0.080 RESID 11 (F): H 8.385 8.385 8.202 0.183 RESID 12 (L): N 118.903 118.903 118.678 0.225 RESID 12 (L): HA 4.045 4.045 4.060 -0.015 RESID 12 (L): CA 56.935 56.935 57.587 -0.652 RESID 12 (L): CB 42.158 42.158 40.506 1.652 RESID 12 (L): H 7.717 7.717 8.095 -0.378 RESID 13 (G): N 106.373 106.373 107.531 -1.158 RESID 13 (G): CA 47.544 47.544 47.169 0.375 RESID 13 (G): H 8.402 8.402 8.143 0.259 RESID 14 (G): N 108.291 108.291 109.270 -0.979 RESID 14 (G): CA 47.000 47.000 45.863 1.137 RESID 14 (G): H 8.110 8.110 8.206 -0.096 RESID 15 (I): N 121.990 121.990 122.225 -0.235 RESID 15 (I): HA 3.861 3.861 3.715 0.146 RESID 15 (I): CA 64.570 64.570 64.620 -0.050 RESID 15 (I): CB 37.851 37.851 38.094 -0.243 RESID 15 (I): H 7.723 7.723 7.754 -0.031 RESID 16 (V): N 119.530 119.530 119.883 -0.353 RESID 16 (V): HA 3.612 3.612 3.570 0.042 RESID 16 (V): CA 67.200 67.200 66.115 1.085 RESID 16 (V): CB 31.342 31.342 31.553 -0.211 RESID 16 (V): H 8.049 8.049 8.415 -0.366 RESID 17 (R): N 118.293 118.293 118.347 -0.054 RESID 17 (R): HA 3.962 3.962 4.090 -0.128 RESID 17 (R): CA 60.100 60.100 58.752 1.347 RESID 17 (R): CB 30.100 30.100 29.359 0.741 RESID 17 (R): H 8.247 8.247 7.754 0.493 RESID 18 (A): N 121.103 121.103 123.576 -2.473 RESID 18 (A): HA 4.226 4.226 4.111 0.115 RESID 18 (A): CA 54.700 54.700 54.984 -0.284 RESID 18 (A): CB 18.306 18.306 18.061 0.245 RESID 18 (A): H 7.874 7.874 7.977 -0.103 RESID 19 (M): N 116.847 116.847 117.422 -0.575 RESID 19 (M): HA 4.192 4.192 4.126 0.066 RESID 19 (M): CA 58.650 58.650 57.920 0.730 RESID 19 (M): CB 33.413 33.413 31.660 1.754 RESID 19 (M): H 8.174 8.174 7.729 0.445 RESID 20 (L): N 117.531 117.531 118.852 -1.321 RESID 20 (L): HA 4.271 4.271 4.078 0.193 RESID 20 (L): CA 56.878 56.878 57.544 -0.666 RESID 20 (L): CB 41.900 41.900 41.246 0.654 RESID 20 (L): H 8.178 8.178 8.139 0.039 RESID 21 (G): N 105.942 105.942 105.849 0.093 RESID 21 (G): CA 46.400 46.400 47.156 -0.756 RESID 21 (G): H 8.006 8.006 8.637 -0.631 RESID 22 (S): N 115.031 115.031 115.226 -0.195 RESID 22 (S): HA 4.273 4.273 4.494 -0.221 RESID 22 (S): CA 59.500 59.500 59.994 -0.494 RESID 22 (S): CB 63.580 63.580 63.801 -0.221 RESID 22 (S): H 7.859 7.859 7.731 0.128 RESID 23 (F): N 119.803 119.803 122.133 -2.330 RESID 23 (F): HA 4.621 4.621 4.308 0.313 RESID 23 (F): CA 58.100 58.100 60.131 -2.031 RESID 23 (F): CB 39.670 39.670 40.070 -0.400 RESID 23 (F): H 7.837 7.837 7.702 0.135 RESID 24 (R): N 120.811 120.811 117.922 2.889 RESID 24 (R): HA 4.366 4.366 3.948 0.418 RESID 24 (R): CA 55.980 55.980 56.367 -0.387 RESID 24 (R): CB 31.152 31.152 27.945 3.207 RESID 24 (R): H 7.886 7.886 8.261 -0.375 RESID 25 (K): N 123.162 123.162 121.141 2.021 RESID 25 (K): HA 4.400 4.400 4.068 0.332 RESID 25 (K): CA 56.200 56.200 58.411 -2.211 RESID 25 (K): CB 33.300 33.300 33.155 0.145 RESID 25 (K): H 8.359 8.359 8.649 -0.290 N HA C CA CB H RESID 3 (F): 4.320 0.217 ----- 1.198 -0.051 0.854 RESID 4 (Y): -3.443 0.041 ----- 0.538 0.222 0.541 RESID 5 (T): -2.826 0.089 ----- -1.335 0.260 -0.571 RESID 6 (I): 0.518 0.100 ----- -0.828 0.219 0.320 RESID 7 (K): -0.980 0.065 ----- 0.333 1.681 -0.244 RESID 8 (L): 5.028 0.077 ----- -0.265 1.311 1.033 RESID 9 (P): ----- -0.118 ----- -0.548 -0.996 ----- RESID 10 (K): ----- -0.271 ----- 2.980 0.653 ----- RESID 11 (F): -5.961 0.531 ----- -1.325 -0.080 0.183 RESID 12 (L): 0.225 -0.015 ----- -0.652 1.652 -0.378 RESID 13 (G): -1.158 ----- ----- 0.375 ----- 0.259 RESID 14 (G): -0.979 ----- ----- 1.137 ----- -0.096 RESID 15 (I): -0.235 0.146 ----- -0.050 -0.243 -0.031 RESID 16 (V): -0.353 0.042 ----- 1.085 -0.211 -0.366 RESID 17 (R): -0.054 -0.128 ----- 1.347 0.741 0.493 RESID 18 (A): -2.473 0.115 ----- -0.284 0.245 -0.103 RESID 19 (M): -0.575 0.066 ----- 0.730 1.754 0.445 RESID 20 (L): -1.321 0.193 ----- -0.666 0.654 0.039 RESID 21 (G): 0.093 ----- ----- -0.756 ----- -0.631 RESID 22 (S): -0.195 -0.221 ----- -0.494 -0.221 0.128 RESID 23 (F): -2.330 0.313 ----- -2.031 -0.400 0.135 RESID 24 (R): 2.889 0.418 ----- -0.387 3.207 -0.375 RESID 25 (K): 2.021 0.332 ----- -2.211 0.145 -0.290 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 21 Average Difference: 0.371 +/- 2.513 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 25 Average Difference: -0.124 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 24 Average Difference: 0.147 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 21 Average Difference: -0.509 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 21 Average Difference: -0.064 +/- 0.447 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.400 4.400 4.719 -0.319 RESID 2 (K): CA 56.200 56.200 55.625 0.575 RESID 2 (K): CB 33.300 33.300 34.791 -1.491 RESID 3 (F): N 120.647 120.647 122.455 -1.808 RESID 3 (F): HA 4.554 4.554 5.057 -0.503 RESID 3 (F): CA 58.080 58.080 57.881 0.199 RESID 3 (F): CB 40.155 40.155 39.300 0.855 RESID 3 (F): H 8.333 8.333 8.481 -0.148 RESID 4 (Y): N 119.545 119.545 115.238 4.307 RESID 4 (Y): HA 4.484 4.484 4.951 -0.467 RESID 4 (Y): CA 58.100 58.100 56.898 1.202 RESID 4 (Y): CB 38.700 38.700 40.973 -2.273 RESID 4 (Y): H 7.835 7.835 8.745 -0.910 RESID 5 (T): N 113.849 113.849 111.784 2.065 RESID 5 (T): HA 4.327 4.327 4.595 -0.268 RESID 5 (T): CA 62.200 62.200 61.822 0.378 RESID 5 (T): CB 69.500 69.500 69.443 0.057 RESID 5 (T): H 7.921 7.921 8.463 -0.542 RESID 6 (I): N 121.812 121.812 122.969 -1.157 RESID 6 (I): HA 4.242 4.242 4.138 0.104 RESID 6 (I): CA 60.900 60.900 61.451 -0.551 RESID 6 (I): CB 39.278 39.278 38.714 0.564 RESID 6 (I): H 7.877 7.877 7.874 0.003 RESID 7 (K): N 124.588 124.588 123.689 0.899 RESID 7 (K): HA 4.466 4.466 4.377 0.089 RESID 7 (K): CA 56.200 56.200 56.254 -0.054 RESID 7 (K): CB 33.300 33.300 31.867 1.433 RESID 7 (K): H 8.210 8.210 8.410 -0.200 RESID 8 (L): N 123.110 123.110 118.749 4.361 RESID 8 (L): HA 4.508 4.508 4.390 0.118 RESID 8 (L): CA 54.900 54.900 53.751 1.149 RESID 8 (L): CB 41.800 41.800 40.727 1.073 RESID 8 (L): H 8.421 8.421 7.348 1.073 RESID 9 (P): HA 4.451 4.451 4.569 -0.118 RESID 9 (P): CA 63.800 63.800 62.113 1.687 RESID 9 (P): CB 31.900 31.900 30.457 1.443 RESID 10 (K): HA 4.099 4.099 3.706 0.393 RESID 10 (K): CA 59.200 59.200 56.671 2.529 RESID 10 (K): CB 32.400 32.400 31.066 1.334 RESID 11 (F): N 117.741 117.741 119.952 -2.211 RESID 11 (F): HA 4.573 4.573 4.108 0.465 RESID 11 (F): CA 59.646 59.646 61.576 -1.930 RESID 11 (F): CB 38.700 38.700 38.977 -0.277 RESID 11 (F): H 8.385 8.385 8.197 0.188 RESID 12 (L): N 118.903 118.903 119.107 -0.204 RESID 12 (L): HA 4.045 4.045 4.275 -0.230 RESID 12 (L): CA 56.935 56.935 57.716 -0.781 RESID 12 (L): CB 42.158 42.158 40.973 1.185 RESID 12 (L): H 7.717 7.717 8.311 -0.594 RESID 13 (G): N 106.373 106.373 107.349 -0.976 RESID 13 (G): CA 47.544 47.544 47.175 0.369 RESID 13 (G): H 8.402 8.402 8.435 -0.033 RESID 14 (G): N 108.291 108.291 109.239 -0.948 RESID 14 (G): CA 47.000 47.000 45.723 1.277 RESID 14 (G): H 8.110 8.110 7.736 0.374 RESID 15 (I): N 121.990 121.990 122.190 -0.200 RESID 15 (I): HA 3.861 3.861 3.801 0.060 RESID 15 (I): CA 64.570 64.570 64.814 -0.244 RESID 15 (I): CB 37.851 37.851 38.213 -0.362 RESID 15 (I): H 7.723 7.723 7.779 -0.056 RESID 16 (V): N 119.530 119.530 119.951 -0.421 RESID 16 (V): HA 3.612 3.612 3.710 -0.098 RESID 16 (V): CA 67.200 67.200 65.992 1.208 RESID 16 (V): CB 31.342 31.342 31.310 0.032 RESID 16 (V): H 8.049 8.049 8.512 -0.463 RESID 17 (R): N 118.293 118.293 120.034 -1.741 RESID 17 (R): HA 3.962 3.962 4.060 -0.098 RESID 17 (R): CA 60.100 60.100 58.992 1.108 RESID 17 (R): CB 30.100 30.100 29.319 0.781 RESID 17 (R): H 8.247 8.247 7.963 0.284 RESID 18 (A): N 121.103 121.103 122.326 -1.223 RESID 18 (A): HA 4.226 4.226 4.086 0.140 RESID 18 (A): CA 54.700 54.700 54.994 -0.294 RESID 18 (A): CB 18.306 18.306 18.128 0.177 RESID 18 (A): H 7.874 7.874 7.785 0.089 RESID 19 (M): N 116.847 116.847 117.220 -0.373 RESID 19 (M): HA 4.192 4.192 4.163 0.029 RESID 19 (M): CA 58.650 58.650 57.728 0.922 RESID 19 (M): CB 33.413 33.413 31.631 1.782 RESID 19 (M): H 8.174 8.174 7.635 0.539 RESID 20 (L): N 117.531 117.531 119.697 -2.166 RESID 20 (L): HA 4.271 4.271 4.091 0.180 RESID 20 (L): CA 56.878 56.878 57.639 -0.761 RESID 20 (L): CB 41.900 41.900 41.276 0.625 RESID 20 (L): H 8.178 8.178 8.308 -0.130 RESID 21 (G): N 105.942 105.942 106.011 -0.069 RESID 21 (G): CA 46.400 46.400 47.451 -1.051 RESID 21 (G): H 8.006 8.006 8.532 -0.526 RESID 22 (S): N 115.031 115.031 117.110 -2.079 RESID 22 (S): HA 4.273 4.273 4.333 -0.060 RESID 22 (S): CA 59.500 59.500 61.092 -1.592 RESID 22 (S): CB 63.580 63.580 63.194 0.386 RESID 22 (S): H 7.859 7.859 7.582 0.277 RESID 23 (F): N 119.803 119.803 121.812 -2.009 RESID 23 (F): HA 4.621 4.621 4.270 0.351 RESID 23 (F): CA 58.100 58.100 59.886 -1.786 RESID 23 (F): CB 39.670 39.670 39.856 -0.186 RESID 23 (F): H 7.837 7.837 8.202 -0.365 RESID 24 (R): N 120.811 120.811 117.205 3.606 RESID 24 (R): HA 4.366 4.366 3.940 0.426 RESID 24 (R): CA 55.980 55.980 56.608 -0.628 RESID 24 (R): CB 31.152 31.152 27.871 3.281 RESID 24 (R): H 7.886 7.886 8.118 -0.232 RESID 25 (K): N 123.162 123.162 120.696 2.466 RESID 25 (K): HA 4.400 4.400 3.880 0.520 RESID 25 (K): CA 56.200 56.200 55.970 0.230 RESID 25 (K): CB 33.300 33.300 32.742 0.558 RESID 25 (K): H 8.359 8.359 7.431 0.928 N HA C CA CB H RESID 3 (F): -1.808 -0.503 ----- 0.199 0.855 -0.148 RESID 4 (Y): 4.307 -0.467 ----- 1.202 -2.273 -0.910 RESID 5 (T): 2.065 -0.268 ----- 0.378 0.057 -0.542 RESID 6 (I): -1.157 0.104 ----- -0.551 0.564 0.003 RESID 7 (K): 0.899 0.089 ----- -0.054 1.433 -0.200 RESID 8 (L): 4.361 0.118 ----- 1.149 1.073 1.073 RESID 9 (P): ----- -0.118 ----- 1.687 1.443 ----- RESID 10 (K): ----- 0.393 ----- 2.529 1.334 ----- RESID 11 (F): -2.211 0.465 ----- -1.930 -0.277 0.188 RESID 12 (L): -0.204 -0.230 ----- -0.781 1.185 -0.594 RESID 13 (G): -0.976 ----- ----- 0.369 ----- -0.033 RESID 14 (G): -0.948 ----- ----- 1.277 ----- 0.374 RESID 15 (I): -0.200 0.060 ----- -0.244 -0.362 -0.056 RESID 16 (V): -0.421 -0.098 ----- 1.208 0.032 -0.463 RESID 17 (R): -1.741 -0.098 ----- 1.108 0.781 0.284 RESID 18 (A): -1.223 0.140 ----- -0.294 0.177 0.089 RESID 19 (M): -0.373 0.029 ----- 0.922 1.782 0.539 RESID 20 (L): -2.166 0.180 ----- -0.761 0.625 -0.130 RESID 21 (G): -0.069 ----- ----- -1.051 ----- -0.526 RESID 22 (S): -2.079 -0.060 ----- -1.592 0.386 0.277 RESID 23 (F): -2.009 0.351 ----- -1.786 -0.186 -0.365 RESID 24 (R): 3.606 0.426 ----- -0.628 3.281 -0.232 RESID 25 (K): 2.466 0.520 ----- 0.230 0.558 0.928 DATA CS_STAT_INFO N RMS: 2.082 ppm Count: 21 Average Difference: -0.006 +/- 2.134 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 25 Average Difference: -0.062 +/- 0.288 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: 1.127 ppm Count: 24 Average Difference: -0.132 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 21 Average Difference: -0.523 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 21 Average Difference: 0.021 +/- 0.494 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.400 4.400 3.994 0.406 RESID 2 (K): CA 56.200 56.200 56.012 0.188 RESID 2 (K): CB 33.300 33.300 32.546 0.754 RESID 3 (F): N 120.647 120.647 125.719 -5.072 RESID 3 (F): HA 4.554 4.554 4.034 0.520 RESID 3 (F): CA 58.080 58.080 60.074 -1.994 RESID 3 (F): CB 40.155 40.155 38.987 1.168 RESID 3 (F): H 8.333 8.333 8.593 -0.260 RESID 4 (Y): N 119.545 119.545 116.333 3.212 RESID 4 (Y): HA 4.484 4.484 4.488 -0.004 RESID 4 (Y): CA 58.100 58.100 58.594 -0.494 RESID 4 (Y): CB 38.700 38.700 37.366 1.334 RESID 4 (Y): H 7.835 7.835 7.077 0.758 RESID 5 (T): N 113.849 113.849 108.774 5.075 RESID 5 (T): HA 4.327 4.327 3.987 0.340 RESID 5 (T): CA 62.200 62.200 62.734 -0.534 RESID 5 (T): CB 69.500 69.500 68.222 1.278 RESID 5 (T): H 7.921 7.921 7.963 -0.042 RESID 6 (I): N 121.812 121.812 120.396 1.416 RESID 6 (I): HA 4.242 4.242 4.328 -0.086 RESID 6 (I): CA 60.900 60.900 59.972 0.928 RESID 6 (I): CB 39.278 39.278 40.065 -0.787 RESID 6 (I): H 7.877 7.877 7.871 0.006 RESID 7 (K): N 124.588 124.588 124.506 0.082 RESID 7 (K): HA 4.466 4.466 4.313 0.153 RESID 7 (K): CA 56.200 56.200 56.521 -0.321 RESID 7 (K): CB 33.300 33.300 31.863 1.437 RESID 7 (K): H 8.210 8.210 8.474 -0.264 RESID 8 (L): N 123.110 123.110 118.563 4.547 RESID 8 (L): HA 4.508 4.508 4.431 0.077 RESID 8 (L): CA 54.900 54.900 53.538 1.362 RESID 8 (L): CB 41.800 41.800 40.821 0.979 RESID 8 (L): H 8.421 8.421 7.324 1.097 RESID 9 (P): HA 4.451 4.451 4.560 -0.109 RESID 9 (P): CA 63.800 63.800 62.138 1.662 RESID 9 (P): CB 31.900 31.900 30.447 1.453 RESID 10 (K): HA 4.099 4.099 3.758 0.341 RESID 10 (K): CA 59.200 59.200 56.696 2.504 RESID 10 (K): CB 32.400 32.400 31.048 1.352 RESID 11 (F): N 117.741 117.741 120.009 -2.268 RESID 11 (F): HA 4.573 4.573 4.118 0.455 RESID 11 (F): CA 59.646 59.646 61.487 -1.841 RESID 11 (F): CB 38.700 38.700 39.007 -0.307 RESID 11 (F): H 8.385 8.385 8.215 0.170 RESID 12 (L): N 118.903 118.903 119.152 -0.249 RESID 12 (L): HA 4.045 4.045 4.261 -0.216 RESID 12 (L): CA 56.935 56.935 57.766 -0.831 RESID 12 (L): CB 42.158 42.158 40.953 1.205 RESID 12 (L): H 7.717 7.717 8.446 -0.729 RESID 13 (G): N 106.373 106.373 107.373 -1.000 RESID 13 (G): CA 47.544 47.544 47.153 0.391 RESID 13 (G): H 8.402 8.402 8.456 -0.054 RESID 14 (G): N 108.291 108.291 109.313 -1.022 RESID 14 (G): CA 47.000 47.000 45.806 1.194 RESID 14 (G): H 8.110 8.110 7.834 0.276 RESID 15 (I): N 121.990 121.990 122.493 -0.503 RESID 15 (I): HA 3.861 3.861 3.817 0.044 RESID 15 (I): CA 64.570 64.570 64.429 0.141 RESID 15 (I): CB 37.851 37.851 38.173 -0.322 RESID 15 (I): H 7.723 7.723 7.954 -0.231 RESID 16 (V): N 119.530 119.530 120.383 -0.853 RESID 16 (V): HA 3.612 3.612 3.541 0.071 RESID 16 (V): CA 67.200 67.200 66.210 0.989 RESID 16 (V): CB 31.342 31.342 31.389 -0.047 RESID 16 (V): H 8.049 8.049 8.458 -0.409 RESID 17 (R): N 118.293 118.293 118.608 -0.315 RESID 17 (R): HA 3.962 3.962 4.035 -0.073 RESID 17 (R): CA 60.100 60.100 59.616 0.484 RESID 17 (R): CB 30.100 30.100 29.625 0.475 RESID 17 (R): H 8.247 8.247 8.191 0.056 RESID 18 (A): N 121.103 121.103 123.533 -2.430 RESID 18 (A): HA 4.226 4.226 4.101 0.125 RESID 18 (A): CA 54.700 54.700 54.980 -0.280 RESID 18 (A): CB 18.306 18.306 18.166 0.140 RESID 18 (A): H 7.874 7.874 7.913 -0.039 RESID 19 (M): N 116.847 116.847 117.534 -0.687 RESID 19 (M): HA 4.192 4.192 4.147 0.045 RESID 19 (M): CA 58.650 58.650 58.047 0.603 RESID 19 (M): CB 33.413 33.413 31.642 1.771 RESID 19 (M): H 8.174 8.174 7.751 0.423 RESID 20 (L): N 117.531 117.531 119.170 -1.639 RESID 20 (L): HA 4.271 4.271 4.082 0.189 RESID 20 (L): CA 56.878 56.878 57.727 -0.850 RESID 20 (L): CB 41.900 41.900 41.231 0.669 RESID 20 (L): H 8.178 8.178 8.205 -0.027 RESID 21 (G): N 105.942 105.942 105.848 0.094 RESID 21 (G): CA 46.400 46.400 47.179 -0.779 RESID 21 (G): H 8.006 8.006 8.639 -0.633 RESID 22 (S): N 115.031 115.031 115.740 -0.709 RESID 22 (S): HA 4.273 4.273 4.416 -0.143 RESID 22 (S): CA 59.500 59.500 60.316 -0.816 RESID 22 (S): CB 63.580 63.580 63.740 -0.160 RESID 22 (S): H 7.859 7.859 7.611 0.248 RESID 23 (F): N 119.803 119.803 122.274 -2.471 RESID 23 (F): HA 4.621 4.621 4.168 0.453 RESID 23 (F): CA 58.100 58.100 60.452 -2.352 RESID 23 (F): CB 39.670 39.670 39.615 0.055 RESID 23 (F): H 7.837 7.837 8.126 -0.289 RESID 24 (R): N 120.811 120.811 117.255 3.556 RESID 24 (R): HA 4.366 4.366 3.997 0.369 RESID 24 (R): CA 55.980 55.980 57.172 -1.192 RESID 24 (R): CB 31.152 31.152 29.277 1.875 RESID 24 (R): H 7.886 7.886 8.366 -0.480 RESID 25 (K): N 123.162 123.162 117.308 5.854 RESID 25 (K): HA 4.400 4.400 4.083 0.317 RESID 25 (K): CA 56.200 56.200 57.131 -0.931 RESID 25 (K): CB 33.300 33.300 31.982 1.318 RESID 25 (K): H 8.359 8.359 8.366 -0.007 N HA C CA CB H RESID 3 (F): -5.072 0.520 ----- -1.994 1.168 -0.260 RESID 4 (Y): 3.212 -0.004 ----- -0.494 1.334 0.758 RESID 5 (T): 5.075 0.340 ----- -0.534 1.278 -0.042 RESID 6 (I): 1.416 -0.086 ----- 0.928 -0.787 0.006 RESID 7 (K): 0.082 0.153 ----- -0.321 1.437 -0.264 RESID 8 (L): 4.547 0.077 ----- 1.362 0.979 1.097 RESID 9 (P): ----- -0.109 ----- 1.662 1.453 ----- RESID 10 (K): ----- 0.341 ----- 2.504 1.352 ----- RESID 11 (F): -2.268 0.455 ----- -1.841 -0.307 0.170 RESID 12 (L): -0.249 -0.216 ----- -0.831 1.205 -0.729 RESID 13 (G): -1.000 ----- ----- 0.391 ----- -0.054 RESID 14 (G): -1.022 ----- ----- 1.194 ----- 0.276 RESID 15 (I): -0.503 0.044 ----- 0.141 -0.322 -0.231 RESID 16 (V): -0.853 0.071 ----- 0.989 -0.047 -0.409 RESID 17 (R): -0.315 -0.073 ----- 0.484 0.475 0.056 RESID 18 (A): -2.430 0.125 ----- -0.280 0.140 -0.039 RESID 19 (M): -0.687 0.045 ----- 0.603 1.771 0.423 RESID 20 (L): -1.639 0.189 ----- -0.850 0.669 -0.027 RESID 21 (G): 0.094 ----- ----- -0.779 ----- -0.633 RESID 22 (S): -0.709 -0.143 ----- -0.816 -0.160 0.248 RESID 23 (F): -2.471 0.453 ----- -2.352 0.055 -0.289 RESID 24 (R): 3.556 0.369 ----- -1.192 1.875 -0.480 RESID 25 (K): 5.854 0.317 ----- -0.931 1.318 -0.007 DATA CS_STAT_INFO N RMS: 2.720 ppm Count: 21 Average Difference: -0.220 +/- 2.778 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 25 Average Difference: -0.164 +/- 0.217 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: 1.182 ppm Count: 24 Average Difference: 0.115 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 21 Average Difference: -0.745 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 21 Average Difference: 0.020 +/- 0.432 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.400 4.400 3.867 0.533 RESID 2 (K): CA 56.200 56.200 56.316 -0.116 RESID 2 (K): CB 33.300 33.300 32.047 1.253 RESID 3 (F): N 120.647 120.647 118.949 1.698 RESID 3 (F): HA 4.554 4.554 4.571 -0.017 RESID 3 (F): CA 58.080 58.080 56.889 1.191 RESID 3 (F): CB 40.155 40.155 38.380 1.775 RESID 3 (F): H 8.333 8.333 8.186 0.147 RESID 4 (Y): N 119.545 119.545 126.461 -6.916 RESID 4 (Y): HA 4.484 4.484 4.214 0.270 RESID 4 (Y): CA 58.100 58.100 59.498 -1.398 RESID 4 (Y): CB 38.700 38.700 38.081 0.619 RESID 4 (Y): H 7.835 7.835 8.657 -0.822 RESID 5 (T): N 113.849 113.849 110.145 3.704 RESID 5 (T): HA 4.327 4.327 4.024 0.303 RESID 5 (T): CA 62.200 62.200 62.997 -0.797 RESID 5 (T): CB 69.500 69.500 68.000 1.500 RESID 5 (T): H 7.921 7.921 8.402 -0.481 RESID 6 (I): N 121.812 121.812 120.329 1.483 RESID 6 (I): HA 4.242 4.242 4.262 -0.020 RESID 6 (I): CA 60.900 60.900 60.282 0.618 RESID 6 (I): CB 39.278 39.278 40.207 -0.929 RESID 6 (I): H 7.877 7.877 7.710 0.167 RESID 7 (K): N 124.588 124.588 127.989 -3.401 RESID 7 (K): HA 4.466 4.466 4.243 0.223 RESID 7 (K): CA 56.200 56.200 56.412 -0.212 RESID 7 (K): CB 33.300 33.300 30.779 2.521 RESID 7 (K): H 8.210 8.210 8.638 -0.428 RESID 8 (L): N 123.110 123.110 119.697 3.413 RESID 8 (L): HA 4.508 4.508 4.521 -0.013 RESID 8 (L): CA 54.900 54.900 52.833 2.067 RESID 8 (L): CB 41.800 41.800 40.691 1.109 RESID 8 (L): H 8.421 8.421 7.706 0.715 RESID 9 (P): HA 4.451 4.451 4.553 -0.102 RESID 9 (P): CA 63.800 63.800 62.040 1.760 RESID 9 (P): CB 31.900 31.900 30.831 1.069 RESID 10 (K): HA 4.099 4.099 3.773 0.326 RESID 10 (K): CA 59.200 59.200 56.724 2.476 RESID 10 (K): CB 32.400 32.400 30.975 1.425 RESID 11 (F): N 117.741 117.741 119.890 -2.149 RESID 11 (F): HA 4.573 4.573 4.203 0.370 RESID 11 (F): CA 59.646 59.646 61.687 -2.041 RESID 11 (F): CB 38.700 38.700 39.107 -0.407 RESID 11 (F): H 8.385 8.385 8.210 0.175 RESID 12 (L): N 118.903 118.903 119.174 -0.271 RESID 12 (L): HA 4.045 4.045 4.231 -0.186 RESID 12 (L): CA 56.935 56.935 57.709 -0.774 RESID 12 (L): CB 42.158 42.158 40.944 1.214 RESID 12 (L): H 7.717 7.717 8.418 -0.701 RESID 13 (G): N 106.373 106.373 107.616 -1.243 RESID 13 (G): CA 47.544 47.544 47.276 0.268 RESID 13 (G): H 8.402 8.402 8.424 -0.022 RESID 14 (G): N 108.291 108.291 109.118 -0.827 RESID 14 (G): CA 47.000 47.000 45.763 1.237 RESID 14 (G): H 8.110 8.110 7.488 0.622 RESID 15 (I): N 121.990 121.990 122.328 -0.338 RESID 15 (I): HA 3.861 3.861 3.685 0.176 RESID 15 (I): CA 64.570 64.570 64.733 -0.163 RESID 15 (I): CB 37.851 37.851 38.077 -0.225 RESID 15 (I): H 7.723 7.723 7.597 0.126 RESID 16 (V): N 119.530 119.530 119.804 -0.274 RESID 16 (V): HA 3.612 3.612 3.600 0.011 RESID 16 (V): CA 67.200 67.200 66.106 1.094 RESID 16 (V): CB 31.342 31.342 31.564 -0.222 RESID 16 (V): H 8.049 8.049 8.476 -0.427 RESID 17 (R): N 118.293 118.293 118.333 -0.040 RESID 17 (R): HA 3.962 3.962 4.071 -0.109 RESID 17 (R): CA 60.100 60.100 58.906 1.194 RESID 17 (R): CB 30.100 30.100 29.346 0.754 RESID 17 (R): H 8.247 8.247 7.939 0.308 RESID 18 (A): N 121.103 121.103 123.390 -2.287 RESID 18 (A): HA 4.226 4.226 4.114 0.112 RESID 18 (A): CA 54.700 54.700 54.963 -0.263 RESID 18 (A): CB 18.306 18.306 18.061 0.245 RESID 18 (A): H 7.874 7.874 7.905 -0.031 RESID 19 (M): N 116.847 116.847 117.543 -0.696 RESID 19 (M): HA 4.192 4.192 4.147 0.045 RESID 19 (M): CA 58.650 58.650 57.892 0.758 RESID 19 (M): CB 33.413 33.413 31.640 1.773 RESID 19 (M): H 8.174 8.174 7.725 0.449 RESID 20 (L): N 117.531 117.531 119.057 -1.526 RESID 20 (L): HA 4.271 4.271 4.032 0.239 RESID 20 (L): CA 56.878 56.878 57.549 -0.671 RESID 20 (L): CB 41.900 41.900 41.231 0.669 RESID 20 (L): H 8.178 8.178 8.130 0.048 RESID 21 (G): N 105.942 105.942 105.962 -0.020 RESID 21 (G): CA 46.400 46.400 47.122 -0.722 RESID 21 (G): H 8.006 8.006 8.356 -0.350 RESID 22 (S): N 115.031 115.031 115.733 -0.702 RESID 22 (S): HA 4.273 4.273 4.283 -0.010 RESID 22 (S): CA 59.500 59.500 60.881 -1.381 RESID 22 (S): CB 63.580 63.580 63.392 0.188 RESID 22 (S): H 7.859 7.859 7.619 0.240 RESID 23 (F): N 119.803 119.803 120.926 -1.123 RESID 23 (F): HA 4.621 4.621 4.247 0.374 RESID 23 (F): CA 58.100 58.100 60.693 -2.593 RESID 23 (F): CB 39.670 39.670 39.611 0.058 RESID 23 (F): H 7.837 7.837 7.719 0.118 RESID 24 (R): N 120.811 120.811 119.068 1.743 RESID 24 (R): HA 4.366 4.366 4.412 -0.046 RESID 24 (R): CA 55.980 55.980 55.389 0.591 RESID 24 (R): CB 31.152 31.152 30.863 0.289 RESID 24 (R): H 7.886 7.886 7.828 0.058 RESID 25 (K): N 123.162 123.162 120.026 3.136 RESID 25 (K): HA 4.400 4.400 4.076 0.324 RESID 25 (K): CA 56.200 56.200 58.181 -1.981 RESID 25 (K): CB 33.300 33.300 32.359 0.941 RESID 25 (K): H 8.359 8.359 8.738 -0.379 N HA C CA CB H RESID 3 (F): 1.698 -0.017 ----- 1.191 1.775 0.147 RESID 4 (Y): -6.916 0.270 ----- -1.398 0.619 -0.822 RESID 5 (T): 3.704 0.303 ----- -0.797 1.500 -0.481 RESID 6 (I): 1.483 -0.020 ----- 0.618 -0.929 0.167 RESID 7 (K): -3.401 0.223 ----- -0.212 2.521 -0.428 RESID 8 (L): 3.413 -0.013 ----- 2.067 1.109 0.715 RESID 9 (P): ----- -0.102 ----- 1.760 1.069 ----- RESID 10 (K): ----- 0.326 ----- 2.476 1.425 ----- RESID 11 (F): -2.149 0.370 ----- -2.041 -0.407 0.175 RESID 12 (L): -0.271 -0.186 ----- -0.774 1.214 -0.701 RESID 13 (G): -1.243 ----- ----- 0.268 ----- -0.022 RESID 14 (G): -0.827 ----- ----- 1.237 ----- 0.622 RESID 15 (I): -0.338 0.176 ----- -0.163 -0.225 0.126 RESID 16 (V): -0.274 0.011 ----- 1.094 -0.222 -0.427 RESID 17 (R): -0.040 -0.109 ----- 1.194 0.754 0.308 RESID 18 (A): -2.287 0.112 ----- -0.263 0.245 -0.031 RESID 19 (M): -0.696 0.045 ----- 0.758 1.773 0.449 RESID 20 (L): -1.526 0.239 ----- -0.671 0.669 0.048 RESID 21 (G): -0.020 ----- ----- -0.722 ----- -0.350 RESID 22 (S): -0.702 -0.010 ----- -1.381 0.188 0.240 RESID 23 (F): -1.123 0.374 ----- -2.593 0.058 0.118 RESID 24 (R): 1.743 -0.046 ----- 0.591 0.289 0.058 RESID 25 (K): 3.136 0.324 ----- -1.981 0.941 -0.379 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 21 Average Difference: 0.316 +/- 2.424 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 25 Average Difference: -0.148 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 24 Average Difference: -0.006 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 21 Average Difference: -0.744 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 21 Average Difference: 0.022 +/- 0.412 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.400 4.400 4.130 0.270 RESID 2 (K): CA 56.200 56.200 58.027 -1.827 RESID 2 (K): CB 33.300 33.300 32.426 0.874 RESID 3 (F): N 120.647 120.647 117.223 3.424 RESID 3 (F): HA 4.554 4.554 4.601 -0.047 RESID 3 (F): CA 58.080 58.080 56.633 1.447 RESID 3 (F): CB 40.155 40.155 39.254 0.901 RESID 3 (F): H 8.333 8.333 7.334 0.999 RESID 4 (Y): N 119.545 119.545 115.101 4.444 RESID 4 (Y): HA 4.484 4.484 4.994 -0.510 RESID 4 (Y): CA 58.100 58.100 56.823 1.277 RESID 4 (Y): CB 38.700 38.700 40.727 -2.027 RESID 4 (Y): H 7.835 7.835 8.620 -0.785 RESID 5 (T): N 113.849 113.849 113.034 0.815 RESID 5 (T): HA 4.327 4.327 4.552 -0.225 RESID 5 (T): CA 62.200 62.200 62.034 0.166 RESID 5 (T): CB 69.500 69.500 69.585 -0.085 RESID 5 (T): H 7.921 7.921 8.592 -0.671 RESID 6 (I): N 121.812 121.812 122.528 -0.716 RESID 6 (I): HA 4.242 4.242 4.286 -0.044 RESID 6 (I): CA 60.900 60.900 60.868 0.032 RESID 6 (I): CB 39.278 39.278 40.424 -1.146 RESID 6 (I): H 7.877 7.877 7.840 0.037 RESID 7 (K): N 124.588 124.588 125.627 -1.039 RESID 7 (K): HA 4.466 4.466 4.201 0.265 RESID 7 (K): CA 56.200 56.200 56.979 -0.779 RESID 7 (K): CB 33.300 33.300 31.712 1.588 RESID 7 (K): H 8.210 8.210 8.520 -0.310 RESID 8 (L): N 123.110 123.110 116.748 6.362 RESID 8 (L): HA 4.508 4.508 4.354 0.154 RESID 8 (L): CA 54.900 54.900 54.823 0.077 RESID 8 (L): CB 41.800 41.800 40.710 1.090 RESID 8 (L): H 8.421 8.421 7.357 1.064 RESID 9 (P): HA 4.451 4.451 4.491 -0.040 RESID 9 (P): CA 63.800 63.800 63.942 -0.142 RESID 9 (P): CB 31.900 31.900 33.005 -1.105 RESID 10 (K): HA 4.099 4.099 4.466 -0.367 RESID 10 (K): CA 59.200 59.200 55.725 3.475 RESID 10 (K): CB 32.400 32.400 32.639 -0.239 RESID 11 (F): N 117.741 117.741 122.912 -5.171 RESID 11 (F): HA 4.573 4.573 4.063 0.510 RESID 11 (F): CA 59.646 59.646 61.136 -1.490 RESID 11 (F): CB 38.700 38.700 38.821 -0.121 RESID 11 (F): H 8.385 8.385 8.188 0.197 RESID 12 (L): N 118.903 118.903 118.888 0.015 RESID 12 (L): HA 4.045 4.045 4.228 -0.183 RESID 12 (L): CA 56.935 56.935 57.758 -0.823 RESID 12 (L): CB 42.158 42.158 40.892 1.266 RESID 12 (L): H 7.717 7.717 8.303 -0.586 RESID 13 (G): N 106.373 106.373 107.659 -1.286 RESID 13 (G): CA 47.544 47.544 47.199 0.345 RESID 13 (G): H 8.402 8.402 8.372 0.030 RESID 14 (G): N 108.291 108.291 109.410 -1.119 RESID 14 (G): CA 47.000 47.000 45.963 1.037 RESID 14 (G): H 8.110 8.110 8.303 -0.193 RESID 15 (I): N 121.990 121.990 122.126 -0.136 RESID 15 (I): HA 3.861 3.861 3.798 0.063 RESID 15 (I): CA 64.570 64.570 64.736 -0.166 RESID 15 (I): CB 37.851 37.851 38.157 -0.306 RESID 15 (I): H 7.723 7.723 7.808 -0.085 RESID 16 (V): N 119.530 119.530 119.940 -0.410 RESID 16 (V): HA 3.612 3.612 3.679 -0.067 RESID 16 (V): CA 67.200 67.200 65.904 1.296 RESID 16 (V): CB 31.342 31.342 31.292 0.050 RESID 16 (V): H 8.049 8.049 8.482 -0.433 RESID 17 (R): N 118.293 118.293 120.164 -1.871 RESID 17 (R): HA 3.962 3.962 4.066 -0.104 RESID 17 (R): CA 60.100 60.100 58.861 1.239 RESID 17 (R): CB 30.100 30.100 29.326 0.774 RESID 17 (R): H 8.247 8.247 7.725 0.522 RESID 18 (A): N 121.103 121.103 122.492 -1.389 RESID 18 (A): HA 4.226 4.226 4.086 0.140 RESID 18 (A): CA 54.700 54.700 54.972 -0.272 RESID 18 (A): CB 18.306 18.306 18.054 0.252 RESID 18 (A): H 7.874 7.874 7.873 0.001 RESID 19 (M): N 116.847 116.847 117.442 -0.595 RESID 19 (M): HA 4.192 4.192 4.136 0.056 RESID 19 (M): CA 58.650 58.650 57.897 0.753 RESID 19 (M): CB 33.413 33.413 31.608 1.805 RESID 19 (M): H 8.174 8.174 7.733 0.441 RESID 20 (L): N 117.531 117.531 119.140 -1.609 RESID 20 (L): HA 4.271 4.271 4.071 0.201 RESID 20 (L): CA 56.878 56.878 57.701 -0.823 RESID 20 (L): CB 41.900 41.900 41.240 0.660 RESID 20 (L): H 8.178 8.178 8.280 -0.102 RESID 21 (G): N 105.942 105.942 106.409 -0.467 RESID 21 (G): CA 46.400 46.400 47.550 -1.150 RESID 21 (G): H 8.006 8.006 8.834 -0.828 RESID 22 (S): N 115.031 115.031 117.203 -2.172 RESID 22 (S): HA 4.273 4.273 4.493 -0.220 RESID 22 (S): CA 59.500 59.500 60.436 -0.936 RESID 22 (S): CB 63.580 63.580 63.235 0.345 RESID 22 (S): H 7.859 7.859 7.744 0.115 RESID 23 (F): N 119.803 119.803 121.224 -1.421 RESID 23 (F): HA 4.621 4.621 4.282 0.339 RESID 23 (F): CA 58.100 58.100 60.369 -2.269 RESID 23 (F): CB 39.670 39.670 39.864 -0.194 RESID 23 (F): H 7.837 7.837 7.926 -0.089 RESID 24 (R): N 120.811 120.811 116.228 4.583 RESID 24 (R): HA 4.366 4.366 3.942 0.424 RESID 24 (R): CA 55.980 55.980 57.295 -1.315 RESID 24 (R): CB 31.152 31.152 29.059 2.092 RESID 24 (R): H 7.886 7.886 8.287 -0.401 RESID 25 (K): N 123.162 123.162 119.741 3.421 RESID 25 (K): HA 4.400 4.400 4.105 0.295 RESID 25 (K): CA 56.200 56.200 56.978 -0.778 RESID 25 (K): CB 33.300 33.300 31.646 1.654 RESID 25 (K): H 8.359 8.359 8.335 0.024 N HA C CA CB H RESID 3 (F): 3.424 -0.047 ----- 1.447 0.901 0.999 RESID 4 (Y): 4.444 -0.510 ----- 1.277 -2.027 -0.785 RESID 5 (T): 0.815 -0.225 ----- 0.166 -0.085 -0.671 RESID 6 (I): -0.716 -0.044 ----- 0.032 -1.146 0.037 RESID 7 (K): -1.039 0.265 ----- -0.779 1.588 -0.310 RESID 8 (L): 6.362 0.154 ----- 0.077 1.090 1.064 RESID 9 (P): ----- -0.040 ----- -0.142 -1.105 ----- RESID 10 (K): ----- -0.367 ----- 3.475 -0.239 ----- RESID 11 (F): -5.171 0.510 ----- -1.490 -0.121 0.197 RESID 12 (L): 0.015 -0.183 ----- -0.823 1.266 -0.586 RESID 13 (G): -1.286 ----- ----- 0.345 ----- 0.030 RESID 14 (G): -1.119 ----- ----- 1.037 ----- -0.193 RESID 15 (I): -0.136 0.063 ----- -0.166 -0.306 -0.085 RESID 16 (V): -0.410 -0.067 ----- 1.296 0.050 -0.433 RESID 17 (R): -1.871 -0.104 ----- 1.239 0.774 0.522 RESID 18 (A): -1.389 0.140 ----- -0.272 0.252 0.001 RESID 19 (M): -0.595 0.056 ----- 0.753 1.805 0.441 RESID 20 (L): -1.609 0.201 ----- -0.823 0.660 -0.102 RESID 21 (G): -0.467 ----- ----- -1.150 ----- -0.828 RESID 22 (S): -2.172 -0.220 ----- -0.936 0.345 0.115 RESID 23 (F): -1.421 0.339 ----- -2.269 -0.194 -0.089 RESID 24 (R): 4.583 0.424 ----- -1.315 2.092 -0.401 RESID 25 (K): 3.421 0.295 ----- -0.778 1.654 0.024 DATA CS_STAT_INFO N RMS: 2.691 ppm Count: 21 Average Difference: -0.174 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 25 Average Difference: -0.076 +/- 0.260 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: 1.261 ppm Count: 24 Average Difference: 0.068 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 21 Average Difference: -0.387 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 21 Average Difference: 0.050 +/- 0.510 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.400 4.400 4.017 0.383 RESID 2 (K): CA 56.200 56.200 56.016 0.184 RESID 2 (K): CB 33.300 33.300 32.417 0.883 RESID 3 (F): N 120.647 120.647 121.443 -0.796 RESID 3 (F): HA 4.554 4.554 4.220 0.334 RESID 3 (F): CA 58.080 58.080 57.295 0.784 RESID 3 (F): CB 40.155 40.155 38.236 1.919 RESID 3 (F): H 8.333 8.333 7.574 0.759 RESID 4 (Y): N 119.545 119.545 127.334 -7.789 RESID 4 (Y): HA 4.484 4.484 4.434 0.050 RESID 4 (Y): CA 58.100 58.100 57.524 0.576 RESID 4 (Y): CB 38.700 38.700 39.805 -1.105 RESID 4 (Y): H 7.835 7.835 8.280 -0.445 RESID 5 (T): N 113.849 113.849 113.459 0.390 RESID 5 (T): HA 4.327 4.327 3.756 0.571 RESID 5 (T): CA 62.200 62.200 63.317 -1.117 RESID 5 (T): CB 69.500 69.500 68.850 0.650 RESID 5 (T): H 7.921 7.921 8.213 -0.292 RESID 6 (I): N 121.812 121.812 121.626 0.186 RESID 6 (I): HA 4.242 4.242 4.219 0.023 RESID 6 (I): CA 60.900 60.900 60.065 0.835 RESID 6 (I): CB 39.278 39.278 40.043 -0.765 RESID 6 (I): H 7.877 7.877 7.457 0.420 RESID 7 (K): N 124.588 124.588 124.530 0.058 RESID 7 (K): HA 4.466 4.466 4.210 0.256 RESID 7 (K): CA 56.200 56.200 56.532 -0.332 RESID 7 (K): CB 33.300 33.300 31.978 1.322 RESID 7 (K): H 8.210 8.210 8.356 -0.146 RESID 8 (L): N 123.110 123.110 118.038 5.072 RESID 8 (L): HA 4.508 4.508 4.225 0.283 RESID 8 (L): CA 54.900 54.900 54.788 0.112 RESID 8 (L): CB 41.800 41.800 40.924 0.876 RESID 8 (L): H 8.421 8.421 7.421 1.000 RESID 9 (P): HA 4.451 4.451 4.582 -0.131 RESID 9 (P): CA 63.800 63.800 64.390 -0.590 RESID 9 (P): CB 31.900 31.900 32.843 -0.943 RESID 10 (K): HA 4.099 4.099 4.433 -0.334 RESID 10 (K): CA 59.200 59.200 56.212 2.988 RESID 10 (K): CB 32.400 32.400 32.093 0.307 RESID 11 (F): N 117.741 117.741 123.696 -5.955 RESID 11 (F): HA 4.573 4.573 4.115 0.458 RESID 11 (F): CA 59.646 59.646 60.862 -1.216 RESID 11 (F): CB 38.700 38.700 38.880 -0.180 RESID 11 (F): H 8.385 8.385 8.227 0.158 RESID 12 (L): N 118.903 118.903 118.871 0.032 RESID 12 (L): HA 4.045 4.045 4.099 -0.054 RESID 12 (L): CA 56.935 56.935 57.663 -0.728 RESID 12 (L): CB 42.158 42.158 40.577 1.581 RESID 12 (L): H 7.717 7.717 8.166 -0.449 RESID 13 (G): N 106.373 106.373 107.371 -0.998 RESID 13 (G): CA 47.544 47.544 47.203 0.341 RESID 13 (G): H 8.402 8.402 8.193 0.209 RESID 14 (G): N 108.291 108.291 109.415 -1.124 RESID 14 (G): CA 47.000 47.000 45.962 1.038 RESID 14 (G): H 8.110 8.110 7.977 0.133 RESID 15 (I): N 121.990 121.990 122.276 -0.286 RESID 15 (I): HA 3.861 3.861 3.698 0.163 RESID 15 (I): CA 64.570 64.570 64.656 -0.086 RESID 15 (I): CB 37.851 37.851 38.085 -0.234 RESID 15 (I): H 7.723 7.723 7.856 -0.134 RESID 16 (V): N 119.530 119.530 119.707 -0.177 RESID 16 (V): HA 3.612 3.612 3.613 -0.001 RESID 16 (V): CA 67.200 67.200 66.693 0.507 RESID 16 (V): CB 31.342 31.342 31.806 -0.464 RESID 16 (V): H 8.049 8.049 8.366 -0.317 RESID 17 (R): N 118.293 118.293 119.673 -1.380 RESID 17 (R): HA 3.962 3.962 4.048 -0.086 RESID 17 (R): CA 60.100 60.100 59.498 0.602 RESID 17 (R): CB 30.100 30.100 29.883 0.217 RESID 17 (R): H 8.247 8.247 7.745 0.502 RESID 18 (A): N 121.103 121.103 122.940 -1.837 RESID 18 (A): HA 4.226 4.226 4.064 0.162 RESID 18 (A): CA 54.700 54.700 54.990 -0.290 RESID 18 (A): CB 18.306 18.306 18.216 0.090 RESID 18 (A): H 7.874 7.874 8.013 -0.139 RESID 19 (M): N 116.847 116.847 117.087 -0.240 RESID 19 (M): HA 4.192 4.192 4.154 0.038 RESID 19 (M): CA 58.650 58.650 57.939 0.711 RESID 19 (M): CB 33.413 33.413 31.736 1.677 RESID 19 (M): H 8.174 8.174 7.742 0.432 RESID 20 (L): N 117.531 117.531 118.471 -0.940 RESID 20 (L): HA 4.271 4.271 4.089 0.182 RESID 20 (L): CA 56.878 56.878 57.500 -0.622 RESID 20 (L): CB 41.900 41.900 41.531 0.369 RESID 20 (L): H 8.178 8.178 8.075 0.103 RESID 21 (G): N 105.942 105.942 104.797 1.145 RESID 21 (G): CA 46.400 46.400 46.561 -0.161 RESID 21 (G): H 8.006 8.006 8.615 -0.609 RESID 22 (S): N 115.031 115.031 116.577 -1.546 RESID 22 (S): HA 4.273 4.273 4.465 -0.192 RESID 22 (S): CA 59.500 59.500 59.097 0.403 RESID 22 (S): CB 63.580 63.580 63.803 -0.223 RESID 22 (S): H 7.859 7.859 7.542 0.317 RESID 23 (F): N 119.803 119.803 121.414 -1.611 RESID 23 (F): HA 4.621 4.621 4.382 0.239 RESID 23 (F): CA 58.100 58.100 60.127 -2.027 RESID 23 (F): CB 39.670 39.670 39.985 -0.315 RESID 23 (F): H 7.837 7.837 7.567 0.270 RESID 24 (R): N 120.811 120.811 115.217 5.594 RESID 24 (R): HA 4.366 4.366 3.917 0.449 RESID 24 (R): CA 55.980 55.980 57.515 -1.535 RESID 24 (R): CB 31.152 31.152 28.151 3.002 RESID 24 (R): H 7.886 7.886 8.038 -0.152 RESID 25 (K): N 123.162 123.162 118.395 4.767 RESID 25 (K): HA 4.400 4.400 4.468 -0.068 RESID 25 (K): CA 56.200 56.200 54.932 1.268 RESID 25 (K): CB 33.300 33.300 34.512 -1.212 RESID 25 (K): H 8.359 8.359 7.919 0.440 N HA C CA CB H RESID 3 (F): -0.796 0.334 ----- 0.784 1.919 0.759 RESID 4 (Y): -7.789 0.050 ----- 0.576 -1.105 -0.445 RESID 5 (T): 0.390 0.571 ----- -1.117 0.650 -0.292 RESID 6 (I): 0.186 0.023 ----- 0.835 -0.765 0.420 RESID 7 (K): 0.058 0.256 ----- -0.332 1.322 -0.146 RESID 8 (L): 5.072 0.283 ----- 0.112 0.876 1.000 RESID 9 (P): ----- -0.131 ----- -0.590 -0.943 ----- RESID 10 (K): ----- -0.334 ----- 2.988 0.307 ----- RESID 11 (F): -5.955 0.458 ----- -1.216 -0.180 0.158 RESID 12 (L): 0.032 -0.054 ----- -0.728 1.581 -0.449 RESID 13 (G): -0.998 ----- ----- 0.341 ----- 0.209 RESID 14 (G): -1.124 ----- ----- 1.038 ----- 0.133 RESID 15 (I): -0.286 0.163 ----- -0.086 -0.234 -0.134 RESID 16 (V): -0.177 -0.001 ----- 0.507 -0.464 -0.317 RESID 17 (R): -1.380 -0.086 ----- 0.602 0.217 0.502 RESID 18 (A): -1.837 0.162 ----- -0.290 0.090 -0.139 RESID 19 (M): -0.240 0.038 ----- 0.711 1.677 0.432 RESID 20 (L): -0.940 0.182 ----- -0.622 0.369 0.103 RESID 21 (G): 1.145 ----- ----- -0.161 ----- -0.609 RESID 22 (S): -1.546 -0.192 ----- 0.403 -0.223 0.317 RESID 23 (F): -1.611 0.239 ----- -2.027 -0.315 0.270 RESID 24 (R): 5.594 0.449 ----- -1.535 3.002 -0.152 RESID 25 (K): 4.767 -0.068 ----- 1.268 -1.212 0.440 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 21 Average Difference: 0.354 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 25 Average Difference: -0.138 +/- 0.224 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: 1.029 ppm Count: 24 Average Difference: -0.069 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 21 Average Difference: -0.355 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 21 Average Difference: -0.098 +/- 0.418 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.400 4.400 4.120 0.280 RESID 2 (K): CA 56.200 56.200 56.684 -0.485 RESID 2 (K): CB 33.300 33.300 32.794 0.506 RESID 3 (F): N 120.647 120.647 122.077 -1.430 RESID 3 (F): HA 4.554 4.554 4.529 0.025 RESID 3 (F): CA 58.080 58.080 57.416 0.664 RESID 3 (F): CB 40.155 40.155 39.741 0.414 RESID 3 (F): H 8.333 8.333 7.623 0.710 RESID 4 (Y): N 119.545 119.545 118.589 0.956 RESID 4 (Y): HA 4.484 4.484 4.504 -0.020 RESID 4 (Y): CA 58.100 58.100 56.445 1.655 RESID 4 (Y): CB 38.700 38.700 38.351 0.349 RESID 4 (Y): H 7.835 7.835 6.360 1.475 RESID 5 (T): N 113.849 113.849 111.154 2.695 RESID 5 (T): HA 4.327 4.327 4.404 -0.077 RESID 5 (T): CA 62.200 62.200 61.528 0.672 RESID 5 (T): CB 69.500 69.500 69.013 0.487 RESID 5 (T): H 7.921 7.921 8.520 -0.599 RESID 6 (I): N 121.812 121.812 121.927 -0.115 RESID 6 (I): HA 4.242 4.242 4.289 -0.047 RESID 6 (I): CA 60.900 60.900 60.046 0.854 RESID 6 (I): CB 39.278 39.278 40.583 -1.305 RESID 6 (I): H 7.877 7.877 7.741 0.136 RESID 7 (K): N 124.588 124.588 123.407 1.181 RESID 7 (K): HA 4.466 4.466 4.272 0.194 RESID 7 (K): CA 56.200 56.200 56.398 -0.198 RESID 7 (K): CB 33.300 33.300 31.835 1.465 RESID 7 (K): H 8.210 8.210 8.387 -0.177 RESID 8 (L): N 123.110 123.110 118.348 4.762 RESID 8 (L): HA 4.508 4.508 4.386 0.122 RESID 8 (L): CA 54.900 54.900 53.367 1.533 RESID 8 (L): CB 41.800 41.800 40.674 1.126 RESID 8 (L): H 8.421 8.421 7.214 1.207 RESID 9 (P): HA 4.451 4.451 4.540 -0.089 RESID 9 (P): CA 63.800 63.800 62.086 1.714 RESID 9 (P): CB 31.900 31.900 30.404 1.496 RESID 10 (K): HA 4.099 4.099 3.754 0.345 RESID 10 (K): CA 59.200 59.200 56.707 2.493 RESID 10 (K): CB 32.400 32.400 31.000 1.400 RESID 11 (F): N 117.741 117.741 120.107 -2.366 RESID 11 (F): HA 4.573 4.573 4.106 0.467 RESID 11 (F): CA 59.646 59.646 61.683 -2.037 RESID 11 (F): CB 38.700 38.700 38.968 -0.268 RESID 11 (F): H 8.385 8.385 8.208 0.177 RESID 12 (L): N 118.903 118.903 119.071 -0.168 RESID 12 (L): HA 4.045 4.045 4.319 -0.274 RESID 12 (L): CA 56.935 56.935 57.881 -0.946 RESID 12 (L): CB 42.158 42.158 41.057 1.101 RESID 12 (L): H 7.717 7.717 8.426 -0.709 RESID 13 (G): N 106.373 106.373 107.672 -1.299 RESID 13 (G): CA 47.544 47.544 47.349 0.195 RESID 13 (G): H 8.402 8.402 8.574 -0.172 RESID 14 (G): N 108.291 108.291 109.459 -1.168 RESID 14 (G): CA 47.000 47.000 45.998 1.002 RESID 14 (G): H 8.110 8.110 8.109 0.001 RESID 15 (I): N 121.990 121.990 122.371 -0.381 RESID 15 (I): HA 3.861 3.861 3.757 0.104 RESID 15 (I): CA 64.570 64.570 64.767 -0.197 RESID 15 (I): CB 37.851 37.851 38.231 -0.380 RESID 15 (I): H 7.723 7.723 7.903 -0.180 RESID 16 (V): N 119.530 119.530 119.851 -0.321 RESID 16 (V): HA 3.612 3.612 3.661 -0.049 RESID 16 (V): CA 67.200 67.200 66.608 0.592 RESID 16 (V): CB 31.342 31.342 31.861 -0.519 RESID 16 (V): H 8.049 8.049 8.560 -0.511 RESID 17 (R): N 118.293 118.293 120.098 -1.805 RESID 17 (R): HA 3.962 3.962 4.065 -0.103 RESID 17 (R): CA 60.100 60.100 58.803 1.297 RESID 17 (R): CB 30.100 30.100 29.336 0.764 RESID 17 (R): H 8.247 8.247 7.785 0.462 RESID 18 (A): N 121.103 121.103 122.558 -1.455 RESID 18 (A): HA 4.226 4.226 4.102 0.124 RESID 18 (A): CA 54.700 54.700 54.989 -0.289 RESID 18 (A): CB 18.306 18.306 18.044 0.262 RESID 18 (A): H 7.874 7.874 7.859 0.015 RESID 19 (M): N 116.847 116.847 117.813 -0.966 RESID 19 (M): HA 4.192 4.192 4.160 0.032 RESID 19 (M): CA 58.650 58.650 57.873 0.777 RESID 19 (M): CB 33.413 33.413 31.604 1.809 RESID 19 (M): H 8.174 8.174 7.746 0.428 RESID 20 (L): N 117.531 117.531 118.974 -1.443 RESID 20 (L): HA 4.271 4.271 4.061 0.210 RESID 20 (L): CA 56.878 56.878 57.633 -0.755 RESID 20 (L): CB 41.900 41.900 41.255 0.645 RESID 20 (L): H 8.178 8.178 8.208 -0.030 RESID 21 (G): N 105.942 105.942 105.991 -0.049 RESID 21 (G): CA 46.400 46.400 47.355 -0.955 RESID 21 (G): H 8.006 8.006 8.601 -0.595 RESID 22 (S): N 115.031 115.031 115.613 -0.582 RESID 22 (S): HA 4.273 4.273 4.412 -0.139 RESID 22 (S): CA 59.500 59.500 60.887 -1.387 RESID 22 (S): CB 63.580 63.580 63.636 -0.056 RESID 22 (S): H 7.859 7.859 7.547 0.312 RESID 23 (F): N 119.803 119.803 122.248 -2.445 RESID 23 (F): HA 4.621 4.621 4.182 0.439 RESID 23 (F): CA 58.100 58.100 60.257 -2.157 RESID 23 (F): CB 39.670 39.670 39.647 0.023 RESID 23 (F): H 7.837 7.837 7.756 0.081 RESID 24 (R): N 120.811 120.811 116.086 4.725 RESID 24 (R): HA 4.366 4.366 3.989 0.377 RESID 24 (R): CA 55.980 55.980 57.063 -1.083 RESID 24 (R): CB 31.152 31.152 28.889 2.263 RESID 24 (R): H 7.886 7.886 8.109 -0.223 RESID 25 (K): N 123.162 123.162 121.810 1.352 RESID 25 (K): HA 4.400 4.400 4.274 0.126 RESID 25 (K): CA 56.200 56.200 56.499 -0.299 RESID 25 (K): CB 33.300 33.300 32.659 0.641 RESID 25 (K): H 8.359 8.359 8.162 0.197 N HA C CA CB H RESID 3 (F): -1.430 0.025 ----- 0.664 0.414 0.710 RESID 4 (Y): 0.956 -0.020 ----- 1.655 0.349 1.475 RESID 5 (T): 2.695 -0.077 ----- 0.672 0.487 -0.599 RESID 6 (I): -0.115 -0.047 ----- 0.854 -1.305 0.136 RESID 7 (K): 1.181 0.194 ----- -0.198 1.465 -0.177 RESID 8 (L): 4.762 0.122 ----- 1.533 1.126 1.207 RESID 9 (P): ----- -0.089 ----- 1.714 1.496 ----- RESID 10 (K): ----- 0.345 ----- 2.493 1.400 ----- RESID 11 (F): -2.366 0.467 ----- -2.037 -0.268 0.177 RESID 12 (L): -0.168 -0.274 ----- -0.946 1.101 -0.709 RESID 13 (G): -1.299 ----- ----- 0.195 ----- -0.172 RESID 14 (G): -1.168 ----- ----- 1.002 ----- 0.001 RESID 15 (I): -0.381 0.104 ----- -0.197 -0.380 -0.180 RESID 16 (V): -0.321 -0.049 ----- 0.592 -0.519 -0.511 RESID 17 (R): -1.805 -0.103 ----- 1.297 0.764 0.462 RESID 18 (A): -1.455 0.124 ----- -0.289 0.262 0.015 RESID 19 (M): -0.966 0.032 ----- 0.777 1.809 0.428 RESID 20 (L): -1.443 0.210 ----- -0.755 0.645 -0.030 RESID 21 (G): -0.049 ----- ----- -0.955 ----- -0.595 RESID 22 (S): -0.582 -0.139 ----- -1.387 -0.056 0.312 RESID 23 (F): -2.445 0.439 ----- -2.157 0.023 0.081 RESID 24 (R): 4.725 0.377 ----- -1.083 2.263 -0.223 RESID 25 (K): 1.352 0.126 ----- -0.299 0.641 0.197 DATA CS_STAT_INFO N RMS: 1.977 ppm Count: 21 Average Difference: 0.015 +/- 2.026 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 25 Average Difference: -0.108 +/- 0.199 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: 1.196 ppm Count: 24 Average Difference: -0.111 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 21 Average Difference: -0.582 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 21 Average Difference: -0.095 +/- 0.555 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.400 4.400 4.162 0.238 RESID 2 (K): CA 56.200 56.200 56.077 0.123 RESID 2 (K): CB 33.300 33.300 32.664 0.636 RESID 3 (F): N 120.647 120.647 121.069 -0.422 RESID 3 (F): HA 4.554 4.554 4.415 0.139 RESID 3 (F): CA 58.080 58.080 57.369 0.711 RESID 3 (F): CB 40.155 40.155 39.249 0.906 RESID 3 (F): H 8.333 8.333 7.694 0.639 RESID 4 (Y): N 119.545 119.545 120.373 -0.828 RESID 4 (Y): HA 4.484 4.484 4.473 0.011 RESID 4 (Y): CA 58.100 58.100 58.011 0.089 RESID 4 (Y): CB 38.700 38.700 39.297 -0.597 RESID 4 (Y): H 7.835 7.835 8.299 -0.464 RESID 5 (T): N 113.849 113.849 112.208 1.641 RESID 5 (T): HA 4.327 4.327 4.250 0.077 RESID 5 (T): CA 62.200 62.200 63.320 -1.120 RESID 5 (T): CB 69.500 69.500 68.810 0.690 RESID 5 (T): H 7.921 7.921 8.545 -0.624 RESID 6 (I): N 121.812 121.812 121.741 0.071 RESID 6 (I): HA 4.242 4.242 4.250 -0.008 RESID 6 (I): CA 60.900 60.900 60.349 0.551 RESID 6 (I): CB 39.278 39.278 40.323 -1.045 RESID 6 (I): H 7.877 7.877 7.616 0.261 RESID 7 (K): N 124.588 124.588 127.235 -2.647 RESID 7 (K): HA 4.466 4.466 4.268 0.198 RESID 7 (K): CA 56.200 56.200 56.197 0.003 RESID 7 (K): CB 33.300 33.300 31.006 2.294 RESID 7 (K): H 8.210 8.210 8.471 -0.261 RESID 8 (L): N 123.110 123.110 117.477 5.633 RESID 8 (L): HA 4.508 4.508 4.358 0.150 RESID 8 (L): CA 54.900 54.900 55.008 -0.108 RESID 8 (L): CB 41.800 41.800 40.742 1.058 RESID 8 (L): H 8.421 8.421 7.270 1.151 RESID 9 (P): HA 4.451 4.451 4.641 -0.190 RESID 9 (P): CA 63.800 63.800 62.938 0.862 RESID 9 (P): CB 31.900 31.900 32.670 -0.770 RESID 10 (K): HA 4.099 4.099 4.233 -0.134 RESID 10 (K): CA 59.200 59.200 56.353 2.847 RESID 10 (K): CB 32.400 32.400 30.748 1.652 RESID 11 (F): N 117.741 117.741 121.922 -4.181 RESID 11 (F): HA 4.573 4.573 4.250 0.323 RESID 11 (F): CA 59.646 59.646 61.206 -1.560 RESID 11 (F): CB 38.700 38.700 38.837 -0.138 RESID 11 (F): H 8.385 8.385 8.117 0.268 RESID 12 (L): N 118.903 118.903 118.975 -0.072 RESID 12 (L): HA 4.045 4.045 4.087 -0.042 RESID 12 (L): CA 56.935 56.935 57.534 -0.599 RESID 12 (L): CB 42.158 42.158 40.449 1.709 RESID 12 (L): H 7.717 7.717 8.179 -0.462 RESID 13 (G): N 106.373 106.373 107.463 -1.090 RESID 13 (G): CA 47.544 47.544 47.260 0.284 RESID 13 (G): H 8.402 8.402 8.278 0.124 RESID 14 (G): N 108.291 108.291 109.197 -0.906 RESID 14 (G): CA 47.000 47.000 45.814 1.186 RESID 14 (G): H 8.110 8.110 7.596 0.514 RESID 15 (I): N 121.990 121.990 122.324 -0.334 RESID 15 (I): HA 3.861 3.861 3.657 0.204 RESID 15 (I): CA 64.570 64.570 64.677 -0.107 RESID 15 (I): CB 37.851 37.851 38.059 -0.208 RESID 15 (I): H 7.723 7.723 7.635 0.088 RESID 16 (V): N 119.530 119.530 119.868 -0.338 RESID 16 (V): HA 3.612 3.612 3.617 -0.005 RESID 16 (V): CA 67.200 67.200 66.563 0.637 RESID 16 (V): CB 31.342 31.342 31.742 -0.400 RESID 16 (V): H 8.049 8.049 8.440 -0.391 RESID 17 (R): N 118.293 118.293 118.485 -0.192 RESID 17 (R): HA 3.962 3.962 4.067 -0.105 RESID 17 (R): CA 60.100 60.100 58.777 1.323 RESID 17 (R): CB 30.100 30.100 29.275 0.825 RESID 17 (R): H 8.247 8.247 7.848 0.399 RESID 18 (A): N 121.103 121.103 123.582 -2.479 RESID 18 (A): HA 4.226 4.226 4.114 0.112 RESID 18 (A): CA 54.700 54.700 54.988 -0.288 RESID 18 (A): CB 18.306 18.306 18.057 0.249 RESID 18 (A): H 7.874 7.874 7.983 -0.109 RESID 19 (M): N 116.847 116.847 117.408 -0.561 RESID 19 (M): HA 4.192 4.192 4.135 0.057 RESID 19 (M): CA 58.650 58.650 57.957 0.693 RESID 19 (M): CB 33.413 33.413 31.653 1.760 RESID 19 (M): H 8.174 8.174 7.746 0.428 RESID 20 (L): N 117.531 117.531 118.880 -1.349 RESID 20 (L): HA 4.271 4.271 4.044 0.227 RESID 20 (L): CA 56.878 56.878 57.623 -0.745 RESID 20 (L): CB 41.900 41.900 41.266 0.634 RESID 20 (L): H 8.178 8.178 8.089 0.089 RESID 21 (G): N 105.942 105.942 105.607 0.335 RESID 21 (G): CA 46.400 46.400 47.243 -0.843 RESID 21 (G): H 8.006 8.006 8.693 -0.687 RESID 22 (S): N 115.031 115.031 116.427 -1.396 RESID 22 (S): HA 4.273 4.273 4.452 -0.179 RESID 22 (S): CA 59.500 59.500 60.739 -1.239 RESID 22 (S): CB 63.580 63.580 63.546 0.034 RESID 22 (S): H 7.859 7.859 7.789 0.070 RESID 23 (F): N 119.803 119.803 121.048 -1.245 RESID 23 (F): HA 4.621 4.621 4.211 0.410 RESID 23 (F): CA 58.100 58.100 60.385 -2.285 RESID 23 (F): CB 39.670 39.670 39.715 -0.045 RESID 23 (F): H 7.837 7.837 7.815 0.022 RESID 24 (R): N 120.811 120.811 116.169 4.642 RESID 24 (R): HA 4.366 4.366 4.008 0.358 RESID 24 (R): CA 55.980 55.980 56.870 -0.890 RESID 24 (R): CB 31.152 31.152 29.550 1.602 RESID 24 (R): H 7.886 7.886 7.953 -0.067 RESID 25 (K): N 123.162 123.162 122.191 0.971 RESID 25 (K): HA 4.400 4.400 4.266 0.134 RESID 25 (K): CA 56.200 56.200 56.365 -0.165 RESID 25 (K): CB 33.300 33.300 32.919 0.381 RESID 25 (K): H 8.359 8.359 8.229 0.130 N HA C CA CB H RESID 3 (F): -0.422 0.139 ----- 0.711 0.906 0.639 RESID 4 (Y): -0.828 0.011 ----- 0.089 -0.597 -0.464 RESID 5 (T): 1.641 0.077 ----- -1.120 0.690 -0.624 RESID 6 (I): 0.071 -0.008 ----- 0.551 -1.045 0.261 RESID 7 (K): -2.647 0.198 ----- 0.003 2.294 -0.261 RESID 8 (L): 5.633 0.150 ----- -0.108 1.058 1.151 RESID 9 (P): ----- -0.190 ----- 0.862 -0.770 ----- RESID 10 (K): ----- -0.134 ----- 2.847 1.652 ----- RESID 11 (F): -4.181 0.323 ----- -1.560 -0.138 0.268 RESID 12 (L): -0.072 -0.042 ----- -0.599 1.709 -0.462 RESID 13 (G): -1.090 ----- ----- 0.284 ----- 0.124 RESID 14 (G): -0.906 ----- ----- 1.186 ----- 0.514 RESID 15 (I): -0.334 0.204 ----- -0.107 -0.208 0.088 RESID 16 (V): -0.338 -0.005 ----- 0.637 -0.400 -0.391 RESID 17 (R): -0.192 -0.105 ----- 1.323 0.825 0.399 RESID 18 (A): -2.479 0.112 ----- -0.288 0.249 -0.109 RESID 19 (M): -0.561 0.057 ----- 0.693 1.760 0.428 RESID 20 (L): -1.349 0.227 ----- -0.745 0.634 0.089 RESID 21 (G): 0.335 ----- ----- -0.843 ----- -0.687 RESID 22 (S): -1.396 -0.179 ----- -1.239 0.034 0.070 RESID 23 (F): -1.245 0.410 ----- -2.285 -0.045 0.022 RESID 24 (R): 4.642 0.358 ----- -0.890 1.602 -0.067 RESID 25 (K): 0.971 0.134 ----- -0.165 0.381 0.130 DATA CS_STAT_INFO N RMS: 2.143 ppm Count: 21 Average Difference: 0.226 +/- 2.184 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 25 Average Difference: -0.112 +/- 0.175 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: 1.057 ppm Count: 24 Average Difference: 0.027 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 21 Average Difference: -0.535 +/- 0.921 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 21 Average Difference: -0.053 +/- 0.447 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.400 4.400 5.063 -0.663 RESID 2 (K): CA 56.200 56.200 55.786 0.414 RESID 2 (K): CB 33.300 33.300 34.752 -1.452 RESID 3 (F): N 120.647 120.647 119.913 0.734 RESID 3 (F): HA 4.554 4.554 5.099 -0.545 RESID 3 (F): CA 58.080 58.080 56.917 1.163 RESID 3 (F): CB 40.155 40.155 39.912 0.243 RESID 3 (F): H 8.333 8.333 8.263 0.070 RESID 4 (Y): N 119.545 119.545 118.281 1.264 RESID 4 (Y): HA 4.484 4.484 4.831 -0.347 RESID 4 (Y): CA 58.100 58.100 56.904 1.196 RESID 4 (Y): CB 38.700 38.700 39.881 -1.181 RESID 4 (Y): H 7.835 7.835 8.037 -0.202 RESID 5 (T): N 113.849 113.849 114.699 -0.850 RESID 5 (T): HA 4.327 4.327 4.639 -0.312 RESID 5 (T): CA 62.200 62.200 62.221 -0.021 RESID 5 (T): CB 69.500 69.500 69.775 -0.275 RESID 5 (T): H 7.921 7.921 8.712 -0.791 RESID 6 (I): N 121.812 121.812 121.453 0.359 RESID 6 (I): HA 4.242 4.242 4.028 0.214 RESID 6 (I): CA 60.900 60.900 62.304 -1.404 RESID 6 (I): CB 39.278 39.278 38.112 1.166 RESID 6 (I): H 7.877 7.877 7.820 0.057 RESID 7 (K): N 124.588 124.588 116.614 7.974 RESID 7 (K): HA 4.466 4.466 4.256 0.210 RESID 7 (K): CA 56.200 56.200 56.966 -0.766 RESID 7 (K): CB 33.300 33.300 30.812 2.488 RESID 7 (K): H 8.210 8.210 8.200 0.010 RESID 8 (L): N 123.110 123.110 115.016 8.094 RESID 8 (L): HA 4.508 4.508 4.353 0.155 RESID 8 (L): CA 54.900 54.900 53.826 1.074 RESID 8 (L): CB 41.800 41.800 40.898 0.902 RESID 8 (L): H 8.421 8.421 7.578 0.843 RESID 9 (P): HA 4.451 4.451 4.594 -0.143 RESID 9 (P): CA 63.800 63.800 62.175 1.625 RESID 9 (P): CB 31.900 31.900 30.377 1.523 RESID 10 (K): HA 4.099 4.099 3.729 0.370 RESID 10 (K): CA 59.200 59.200 56.825 2.375 RESID 10 (K): CB 32.400 32.400 30.886 1.514 RESID 11 (F): N 117.741 117.741 119.772 -2.031 RESID 11 (F): HA 4.573 4.573 4.167 0.406 RESID 11 (F): CA 59.646 59.646 61.445 -1.799 RESID 11 (F): CB 38.700 38.700 39.016 -0.315 RESID 11 (F): H 8.385 8.385 8.101 0.284 RESID 12 (L): N 118.903 118.903 119.184 -0.281 RESID 12 (L): HA 4.045 4.045 4.248 -0.203 RESID 12 (L): CA 56.935 56.935 57.672 -0.737 RESID 12 (L): CB 42.158 42.158 40.908 1.250 RESID 12 (L): H 7.717 7.717 8.321 -0.604 RESID 13 (G): N 106.373 106.373 107.591 -1.218 RESID 13 (G): CA 47.544 47.544 47.226 0.318 RESID 13 (G): H 8.402 8.402 8.463 -0.061 RESID 14 (G): N 108.291 108.291 108.832 -0.541 RESID 14 (G): CA 47.000 47.000 45.765 1.235 RESID 14 (G): H 8.110 8.110 7.484 0.626 RESID 15 (I): N 121.990 121.990 122.332 -0.342 RESID 15 (I): HA 3.861 3.861 3.717 0.144 RESID 15 (I): CA 64.570 64.570 64.671 -0.101 RESID 15 (I): CB 37.851 37.851 38.178 -0.327 RESID 15 (I): H 7.723 7.723 7.567 0.156 RESID 16 (V): N 119.530 119.530 119.639 -0.109 RESID 16 (V): HA 3.612 3.612 3.575 0.037 RESID 16 (V): CA 67.200 67.200 66.300 0.900 RESID 16 (V): CB 31.342 31.342 31.560 -0.218 RESID 16 (V): H 8.049 8.049 8.513 -0.464 RESID 17 (R): N 118.293 118.293 118.526 -0.233 RESID 17 (R): HA 3.962 3.962 4.027 -0.065 RESID 17 (R): CA 60.100 60.100 59.505 0.595 RESID 17 (R): CB 30.100 30.100 29.678 0.422 RESID 17 (R): H 8.247 8.247 8.078 0.169 RESID 18 (A): N 121.103 121.103 123.515 -2.412 RESID 18 (A): HA 4.226 4.226 4.096 0.130 RESID 18 (A): CA 54.700 54.700 54.961 -0.261 RESID 18 (A): CB 18.306 18.306 18.156 0.150 RESID 18 (A): H 7.874 7.874 7.962 -0.088 RESID 19 (M): N 116.847 116.847 117.450 -0.603 RESID 19 (M): HA 4.192 4.192 4.154 0.038 RESID 19 (M): CA 58.650 58.650 57.855 0.795 RESID 19 (M): CB 33.413 33.413 31.672 1.741 RESID 19 (M): H 8.174 8.174 7.710 0.464 RESID 20 (L): N 117.531 117.531 118.984 -1.453 RESID 20 (L): HA 4.271 4.271 4.041 0.230 RESID 20 (L): CA 56.878 56.878 57.370 -0.492 RESID 20 (L): CB 41.900 41.900 41.294 0.606 RESID 20 (L): H 8.178 8.178 8.050 0.128 RESID 21 (G): N 105.942 105.942 105.841 0.101 RESID 21 (G): CA 46.400 46.400 47.201 -0.801 RESID 21 (G): H 8.006 8.006 8.468 -0.462 RESID 22 (S): N 115.031 115.031 116.739 -1.708 RESID 22 (S): HA 4.273 4.273 4.289 -0.016 RESID 22 (S): CA 59.500 59.500 60.500 -1.000 RESID 22 (S): CB 63.580 63.580 63.440 0.140 RESID 22 (S): H 7.859 7.859 7.690 0.169 RESID 23 (F): N 119.803 119.803 121.981 -2.178 RESID 23 (F): HA 4.621 4.621 4.208 0.413 RESID 23 (F): CA 58.100 58.100 60.880 -2.780 RESID 23 (F): CB 39.670 39.670 39.116 0.554 RESID 23 (F): H 7.837 7.837 7.460 0.377 RESID 24 (R): N 120.811 120.811 116.964 3.847 RESID 24 (R): HA 4.366 4.366 4.118 0.248 RESID 24 (R): CA 55.980 55.980 56.876 -0.896 RESID 24 (R): CB 31.152 31.152 29.920 1.232 RESID 24 (R): H 7.886 7.886 7.728 0.158 RESID 25 (K): N 123.162 123.162 121.261 1.901 RESID 25 (K): HA 4.400 4.400 4.133 0.267 RESID 25 (K): CA 56.200 56.200 56.292 -0.092 RESID 25 (K): CB 33.300 33.300 33.312 -0.012 RESID 25 (K): H 8.359 8.359 7.671 0.688 N HA C CA CB H RESID 3 (F): 0.734 -0.545 ----- 1.163 0.243 0.070 RESID 4 (Y): 1.264 -0.347 ----- 1.196 -1.181 -0.202 RESID 5 (T): -0.850 -0.312 ----- -0.021 -0.275 -0.791 RESID 6 (I): 0.359 0.214 ----- -1.404 1.166 0.057 RESID 7 (K): 7.974 0.210 ----- -0.766 2.488 0.010 RESID 8 (L): 8.094 0.155 ----- 1.074 0.902 0.843 RESID 9 (P): ----- -0.143 ----- 1.625 1.523 ----- RESID 10 (K): ----- 0.370 ----- 2.375 1.514 ----- RESID 11 (F): -2.031 0.406 ----- -1.799 -0.315 0.284 RESID 12 (L): -0.281 -0.203 ----- -0.737 1.250 -0.604 RESID 13 (G): -1.218 ----- ----- 0.318 ----- -0.061 RESID 14 (G): -0.541 ----- ----- 1.235 ----- 0.626 RESID 15 (I): -0.342 0.144 ----- -0.101 -0.327 0.156 RESID 16 (V): -0.109 0.037 ----- 0.900 -0.218 -0.464 RESID 17 (R): -0.233 -0.065 ----- 0.595 0.422 0.169 RESID 18 (A): -2.412 0.130 ----- -0.261 0.150 -0.088 RESID 19 (M): -0.603 0.038 ----- 0.795 1.741 0.464 RESID 20 (L): -1.453 0.230 ----- -0.492 0.606 0.128 RESID 21 (G): 0.101 ----- ----- -0.801 ----- -0.462 RESID 22 (S): -1.708 -0.016 ----- -1.000 0.140 0.169 RESID 23 (F): -2.178 0.413 ----- -2.780 0.554 0.377 RESID 24 (R): 3.847 0.248 ----- -0.896 1.232 0.158 RESID 25 (K): 1.901 0.267 ----- -0.092 -0.012 0.688 DATA CS_STAT_INFO N RMS: 2.867 ppm Count: 21 Average Difference: -0.491 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 25 Average Difference: -0.066 +/- 0.298 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: 1.166 ppm Count: 24 Average Difference: -0.022 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 21 Average Difference: -0.483 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 21 Average Difference: -0.073 +/- 0.419 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.400 4.400 4.246 0.154 RESID 2 (K): CA 56.200 56.200 56.328 -0.128 RESID 2 (K): CB 33.300 33.300 32.678 0.622 RESID 3 (F): N 120.647 120.647 118.874 1.773 RESID 3 (F): HA 4.554 4.554 4.687 -0.133 RESID 3 (F): CA 58.080 58.080 58.255 -0.175 RESID 3 (F): CB 40.155 40.155 39.038 1.117 RESID 3 (F): H 8.333 8.333 7.878 0.455 RESID 4 (Y): N 119.545 119.545 117.649 1.896 RESID 4 (Y): HA 4.484 4.484 4.403 0.081 RESID 4 (Y): CA 58.100 58.100 57.987 0.113 RESID 4 (Y): CB 38.700 38.700 37.027 1.673 RESID 4 (Y): H 7.835 7.835 6.434 1.401 RESID 5 (T): N 113.849 113.849 113.969 -0.120 RESID 5 (T): HA 4.327 4.327 3.634 0.693 RESID 5 (T): CA 62.200 62.200 63.178 -0.978 RESID 5 (T): CB 69.500 69.500 67.667 1.833 RESID 5 (T): H 7.921 7.921 7.097 0.824 RESID 6 (I): N 121.812 121.812 119.859 1.953 RESID 6 (I): HA 4.242 4.242 4.310 -0.068 RESID 6 (I): CA 60.900 60.900 59.957 0.943 RESID 6 (I): CB 39.278 39.278 40.373 -1.095 RESID 6 (I): H 7.877 7.877 7.457 0.420 RESID 7 (K): N 124.588 124.588 122.933 1.655 RESID 7 (K): HA 4.466 4.466 4.315 0.151 RESID 7 (K): CA 56.200 56.200 56.611 -0.411 RESID 7 (K): CB 33.300 33.300 31.669 1.631 RESID 7 (K): H 8.210 8.210 8.427 -0.217 RESID 8 (L): N 123.110 123.110 118.559 4.551 RESID 8 (L): HA 4.508 4.508 4.516 -0.008 RESID 8 (L): CA 54.900 54.900 53.401 1.499 RESID 8 (L): CB 41.800 41.800 40.846 0.953 RESID 8 (L): H 8.421 8.421 7.410 1.011 RESID 9 (P): HA 4.451 4.451 4.527 -0.076 RESID 9 (P): CA 63.800 63.800 62.138 1.662 RESID 9 (P): CB 31.900 31.900 30.295 1.605 RESID 10 (K): HA 4.099 4.099 3.724 0.375 RESID 10 (K): CA 59.200 59.200 56.461 2.739 RESID 10 (K): CB 32.400 32.400 31.884 0.516 RESID 11 (F): N 117.741 117.741 120.039 -2.298 RESID 11 (F): HA 4.573 4.573 4.163 0.410 RESID 11 (F): CA 59.646 59.646 61.338 -1.692 RESID 11 (F): CB 38.700 38.700 38.947 -0.247 RESID 11 (F): H 8.385 8.385 8.235 0.150 RESID 12 (L): N 118.903 118.903 119.260 -0.357 RESID 12 (L): HA 4.045 4.045 4.305 -0.260 RESID 12 (L): CA 56.935 56.935 57.798 -0.863 RESID 12 (L): CB 42.158 42.158 41.029 1.129 RESID 12 (L): H 7.717 7.717 8.360 -0.643 RESID 13 (G): N 106.373 106.373 107.163 -0.790 RESID 13 (G): CA 47.544 47.544 47.212 0.332 RESID 13 (G): H 8.402 8.402 8.461 -0.059 RESID 14 (G): N 108.291 108.291 109.196 -0.905 RESID 14 (G): CA 47.000 47.000 45.739 1.261 RESID 14 (G): H 8.110 8.110 7.626 0.484 RESID 15 (I): N 121.990 121.990 122.431 -0.441 RESID 15 (I): HA 3.861 3.861 3.773 0.088 RESID 15 (I): CA 64.570 64.570 64.821 -0.251 RESID 15 (I): CB 37.851 37.851 38.274 -0.423 RESID 15 (I): H 7.723 7.723 7.778 -0.055 RESID 16 (V): N 119.530 119.530 119.715 -0.185 RESID 16 (V): HA 3.612 3.612 3.602 0.010 RESID 16 (V): CA 67.200 67.200 66.309 0.891 RESID 16 (V): CB 31.342 31.342 31.610 -0.269 RESID 16 (V): H 8.049 8.049 8.474 -0.425 RESID 17 (R): N 118.293 118.293 119.541 -1.248 RESID 17 (R): HA 3.962 3.962 4.047 -0.085 RESID 17 (R): CA 60.100 60.100 59.569 0.531 RESID 17 (R): CB 30.100 30.100 29.788 0.312 RESID 17 (R): H 8.247 8.247 8.015 0.232 RESID 18 (A): N 121.103 121.103 122.748 -1.645 RESID 18 (A): HA 4.226 4.226 4.071 0.155 RESID 18 (A): CA 54.700 54.700 54.998 -0.298 RESID 18 (A): CB 18.306 18.306 18.155 0.151 RESID 18 (A): H 7.874 7.874 7.867 0.007 RESID 19 (M): N 116.847 116.847 117.608 -0.761 RESID 19 (M): HA 4.192 4.192 4.156 0.036 RESID 19 (M): CA 58.650 58.650 57.740 0.910 RESID 19 (M): CB 33.413 33.413 31.645 1.768 RESID 19 (M): H 8.174 8.174 7.673 0.501 RESID 20 (L): N 117.531 117.531 119.219 -1.688 RESID 20 (L): HA 4.271 4.271 4.099 0.172 RESID 20 (L): CA 56.878 56.878 57.626 -0.748 RESID 20 (L): CB 41.900 41.900 41.187 0.713 RESID 20 (L): H 8.178 8.178 8.338 -0.160 RESID 21 (G): N 105.942 105.942 106.292 -0.350 RESID 21 (G): CA 46.400 46.400 47.416 -1.016 RESID 21 (G): H 8.006 8.006 8.540 -0.534 RESID 22 (S): N 115.031 115.031 115.706 -0.675 RESID 22 (S): HA 4.273 4.273 4.440 -0.167 RESID 22 (S): CA 59.500 59.500 60.653 -1.153 RESID 22 (S): CB 63.580 63.580 63.630 -0.049 RESID 22 (S): H 7.859 7.859 7.447 0.412 RESID 23 (F): N 119.803 119.803 121.610 -1.807 RESID 23 (F): HA 4.621 4.621 4.294 0.327 RESID 23 (F): CA 58.100 58.100 60.211 -2.111 RESID 23 (F): CB 39.670 39.670 39.957 -0.287 RESID 23 (F): H 7.837 7.837 8.087 -0.250 RESID 24 (R): N 120.811 120.811 116.534 4.277 RESID 24 (R): HA 4.366 4.366 3.921 0.445 RESID 24 (R): CA 55.980 55.980 56.779 -0.799 RESID 24 (R): CB 31.152 31.152 27.574 3.578 RESID 24 (R): H 7.886 7.886 8.614 -0.728 RESID 25 (K): N 123.162 123.162 113.763 9.399 RESID 25 (K): HA 4.400 4.400 4.110 0.290 RESID 25 (K): CA 56.200 56.200 57.098 -0.898 RESID 25 (K): CB 33.300 33.300 30.644 2.656 RESID 25 (K): H 8.359 8.359 8.393 -0.034 N HA C CA CB H RESID 3 (F): 1.773 -0.133 ----- -0.175 1.117 0.455 RESID 4 (Y): 1.896 0.081 ----- 0.113 1.673 1.401 RESID 5 (T): -0.120 0.693 ----- -0.978 1.833 0.824 RESID 6 (I): 1.953 -0.068 ----- 0.943 -1.095 0.420 RESID 7 (K): 1.655 0.151 ----- -0.411 1.631 -0.217 RESID 8 (L): 4.551 -0.008 ----- 1.499 0.953 1.011 RESID 9 (P): ----- -0.076 ----- 1.662 1.605 ----- RESID 10 (K): ----- 0.375 ----- 2.739 0.516 ----- RESID 11 (F): -2.298 0.410 ----- -1.692 -0.247 0.150 RESID 12 (L): -0.357 -0.260 ----- -0.863 1.129 -0.643 RESID 13 (G): -0.790 ----- ----- 0.332 ----- -0.059 RESID 14 (G): -0.905 ----- ----- 1.261 ----- 0.484 RESID 15 (I): -0.441 0.088 ----- -0.251 -0.423 -0.055 RESID 16 (V): -0.185 0.010 ----- 0.891 -0.269 -0.425 RESID 17 (R): -1.248 -0.085 ----- 0.531 0.312 0.232 RESID 18 (A): -1.645 0.155 ----- -0.298 0.151 0.007 RESID 19 (M): -0.761 0.036 ----- 0.910 1.768 0.501 RESID 20 (L): -1.688 0.172 ----- -0.748 0.713 -0.160 RESID 21 (G): -0.350 ----- ----- -1.016 ----- -0.534 RESID 22 (S): -0.675 -0.167 ----- -1.153 -0.049 0.412 RESID 23 (F): -1.807 0.327 ----- -2.111 -0.287 -0.250 RESID 24 (R): 4.277 0.445 ----- -0.799 3.578 -0.728 RESID 25 (K): 9.399 0.290 ----- -0.898 2.656 -0.034 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 21 Average Difference: -0.583 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 25 Average Difference: -0.135 +/- 0.229 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: 1.132 ppm Count: 24 Average Difference: 0.027 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 21 Average Difference: -0.852 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 21 Average Difference: -0.133 +/- 0.546 ppm