For BMRB entry 25934: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 121.013 1.599 RESID 5 (V): HA 4.134 4.134 4.356 -0.222 RESID 5 (V): H 8.326 8.326 7.507 0.819 RESID 6 (Q): N 125.548 125.548 125.374 0.174 RESID 6 (Q): HA 4.454 4.454 4.368 0.086 RESID 6 (Q): H 8.635 8.635 8.504 0.131 RESID 7 (T): N 116.430 116.430 118.862 -2.432 RESID 7 (T): HA 4.394 4.394 4.473 -0.079 RESID 7 (T): H 8.307 8.307 7.948 0.359 RESID 8 (S): N 118.551 118.551 121.812 -3.261 RESID 8 (S): HA 4.467 4.467 4.627 -0.160 RESID 8 (S): H 8.345 8.345 8.859 -0.514 RESID 9 (Q): N 123.019 123.019 119.130 3.889 RESID 9 (Q): HA 4.280 4.280 4.100 0.180 RESID 9 (Q): H 8.338 8.338 7.512 0.826 RESID 10 (K): N 123.679 123.679 119.421 4.258 RESID 10 (K): HA 4.199 4.199 4.526 -0.327 RESID 10 (K): H 8.258 8.258 7.259 0.999 RESID 11 (S): N 115.557 115.557 116.518 -0.961 RESID 11 (S): HA 4.534 4.534 4.446 0.088 RESID 11 (S): H 7.659 7.659 7.967 -0.308 RESID 12 (Y): N 122.532 122.532 121.995 0.537 RESID 12 (Y): HA 4.220 4.220 4.326 -0.106 RESID 12 (Y): H 8.585 8.585 7.374 1.211 RESID 13 (V): N 123.674 123.674 124.364 -0.690 RESID 13 (V): HA 4.801 4.801 5.226 -0.425 RESID 13 (V): H 8.253 8.253 8.280 -0.028 RESID 14 (C): N 131.181 131.181 128.664 2.517 RESID 14 (C): HA 5.078 5.078 5.128 -0.050 RESID 14 (C): H 9.362 9.362 8.985 0.377 RESID 15 (P): HA 2.458 2.458 4.342 -1.884 RESID 16 (N): N 119.946 119.946 114.712 5.234 RESID 16 (N): HA 4.889 4.889 4.700 0.189 RESID 16 (N): H 9.104 9.104 8.451 0.653 RESID 17 (C): N 117.298 117.298 116.265 1.033 RESID 17 (C): HA 5.136 5.136 4.797 0.339 RESID 17 (C): H 8.202 8.202 7.844 0.358 RESID 18 (G): N 113.723 113.723 109.523 4.200 RESID 18 (G): H 8.092 8.092 8.652 -0.560 RESID 19 (K): N 124.529 124.529 120.131 4.398 RESID 19 (K): HA 3.963 3.963 4.295 -0.332 RESID 19 (K): H 8.396 8.396 7.649 0.747 RESID 20 (I): N 122.902 122.902 125.166 -2.264 RESID 20 (I): HA 4.619 4.619 4.675 -0.056 RESID 20 (I): H 7.793 7.793 8.226 -0.433 RESID 21 (F): N 126.244 126.244 125.817 0.427 RESID 21 (F): HA 4.760 4.760 4.868 -0.108 RESID 21 (F): H 9.361 9.361 8.928 0.433 RESID 22 (R): N 125.051 125.051 121.599 3.452 RESID 22 (R): HA 4.407 4.407 4.320 0.087 RESID 22 (R): H 9.016 9.016 8.622 0.394 RESID 23 (W): N 118.871 118.871 117.245 1.626 RESID 23 (W): HA 5.328 5.328 4.785 0.543 RESID 23 (W): H 7.986 7.986 7.744 0.242 RESID 24 (R): N 130.190 130.190 121.442 8.748 RESID 24 (R): HA 3.041 3.041 3.636 -0.595 RESID 24 (R): H 9.358 9.358 8.790 0.568 RESID 25 (V): N 115.735 115.735 117.347 -1.612 RESID 25 (V): HA 3.802 3.802 3.752 0.050 RESID 25 (V): H 8.598 8.598 8.221 0.377 RESID 26 (N): N 119.272 119.272 117.246 2.026 RESID 26 (N): HA 4.613 4.613 4.494 0.119 RESID 26 (N): H 6.907 6.907 8.451 -1.544 RESID 27 (F): N 124.971 124.971 122.720 2.251 RESID 27 (F): HA 3.013 3.013 3.216 -0.203 RESID 27 (F): H 7.487 7.487 7.203 0.284 RESID 28 (I): N 119.280 119.280 118.478 0.802 RESID 28 (I): HA 3.277 3.277 3.476 -0.199 RESID 28 (I): H 8.458 8.458 8.566 -0.108 RESID 29 (R): N 119.668 119.668 120.275 -0.607 RESID 29 (R): HA 3.900 3.900 3.855 0.045 RESID 29 (R): H 7.577 7.577 7.628 -0.051 RESID 30 (H): N 120.050 120.050 118.970 1.080 RESID 30 (H): HA 4.258 4.258 4.244 0.014 RESID 30 (H): H 7.620 7.620 7.769 -0.149 RESID 31 (L): N 120.143 120.143 117.191 2.952 RESID 31 (L): HA 3.773 3.773 3.931 -0.158 RESID 31 (L): H 8.005 8.005 7.864 0.141 RESID 32 (R): N 118.157 118.157 120.006 -1.849 RESID 32 (R): HA 4.066 4.066 4.082 -0.016 RESID 32 (R): H 7.975 7.975 8.065 -0.089 RESID 33 (S): N 115.082 115.082 114.146 0.936 RESID 33 (S): HA 4.327 4.327 4.463 -0.136 RESID 33 (S): H 7.754 7.754 7.674 0.080 RESID 34 (R): N 121.862 121.862 121.995 -0.133 RESID 34 (R): HA 4.190 4.190 3.960 0.230 RESID 34 (R): H 7.558 7.558 7.334 0.224 RESID 35 (R): N 121.550 121.550 118.479 3.071 RESID 35 (R): HA 4.284 4.284 4.106 0.178 RESID 35 (R): H 8.030 8.030 7.390 0.640 RESID 36 (E): N 122.012 122.012 117.921 4.091 RESID 36 (E): HA 4.318 4.318 4.360 -0.042 RESID 36 (E): H 8.274 8.274 7.650 0.624 RESID 37 (Q): N 121.601 121.601 119.174 2.427 RESID 37 (Q): HA 4.269 4.269 4.475 -0.206 RESID 37 (Q): H 8.238 8.238 7.514 0.724 RESID 38 (K): N 124.607 124.607 119.239 5.368 RESID 38 (K): HA 4.595 4.595 4.767 -0.172 RESID 38 (K): H 8.348 8.348 8.303 0.045 RESID 39 (P): HA 4.416 4.416 4.235 0.181 RESID 40 (H): N 120.882 120.882 113.468 7.414 RESID 40 (H): HA 4.639 4.639 4.543 0.096 RESID 40 (H): H 8.565 8.565 7.813 0.752 N HA C CA CB H RESID 6 (Q): 0.174 0.086 ----- ----- ----- 0.131 RESID 7 (T): -2.432 -0.079 ----- ----- ----- 0.359 RESID 8 (S): -3.261 -0.160 ----- ----- ----- -0.514 RESID 9 (Q): 3.889 0.180 ----- ----- ----- 0.826 RESID 10 (K): 4.258 -0.327 ----- ----- ----- 0.999 RESID 11 (S): -0.961 0.088 ----- ----- ----- -0.308 RESID 12 (Y): 0.537 -0.106 ----- ----- ----- 1.211 RESID 13 (V): -0.690 -0.425 ----- ----- ----- -0.028 RESID 14 (C): 2.517 -0.050 ----- ----- ----- 0.377 RESID 15 (P): ----- -1.884 ----- ----- ----- ----- RESID 16 (N): 5.234 0.189 ----- ----- ----- 0.653 RESID 17 (C): 1.033 0.339 ----- ----- ----- 0.358 RESID 18 (G): 4.200 ----- ----- ----- ----- -0.560 RESID 19 (K): 4.398 -0.332 ----- ----- ----- 0.747 RESID 20 (I): -2.264 -0.056 ----- ----- ----- -0.433 RESID 21 (F): 0.427 -0.108 ----- ----- ----- 0.433 RESID 22 (R): 3.452 0.087 ----- ----- ----- 0.394 RESID 23 (W): 1.626 0.543 ----- ----- ----- 0.242 RESID 24 (R): 8.748 -0.595 ----- ----- ----- 0.568 RESID 25 (V): -1.612 0.050 ----- ----- ----- 0.377 RESID 26 (N): 2.026 0.119 ----- ----- ----- -1.544 RESID 27 (F): 2.251 -0.203 ----- ----- ----- 0.284 RESID 28 (I): 0.802 -0.199 ----- ----- ----- -0.108 RESID 29 (R): -0.607 0.045 ----- ----- ----- -0.051 RESID 30 (H): 1.080 0.014 ----- ----- ----- -0.149 RESID 31 (L): 2.952 -0.158 ----- ----- ----- 0.141 RESID 32 (R): -1.849 -0.016 ----- ----- ----- -0.089 RESID 33 (S): 0.936 -0.136 ----- ----- ----- 0.080 RESID 34 (R): -0.133 0.230 ----- ----- ----- 0.224 RESID 35 (R): 3.071 0.178 ----- ----- ----- 0.640 RESID 36 (E): 4.091 -0.042 ----- ----- ----- 0.624 RESID 37 (Q): 2.427 -0.206 ----- ----- ----- 0.724 RESID 38 (K): 5.368 -0.172 ----- ----- ----- 0.045 RESID 39 (P): ----- 0.181 ----- ----- ----- ----- RESID 40 (H): 7.414 0.096 ----- ----- ----- 0.752 DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 34 Average Difference: -1.785 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 37 Average Difference: 0.061 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 34 Average Difference: -0.242 +/- 0.535 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 117.734 4.878 RESID 5 (V): HA 4.134 4.134 4.059 0.075 RESID 5 (V): H 8.326 8.326 7.677 0.649 RESID 6 (Q): N 125.548 125.548 120.323 5.225 RESID 6 (Q): HA 4.454 4.454 4.208 0.246 RESID 6 (Q): H 8.635 8.635 8.095 0.540 RESID 7 (T): N 116.430 116.430 120.165 -3.735 RESID 7 (T): HA 4.394 4.394 4.404 -0.010 RESID 7 (T): H 8.307 8.307 8.236 0.071 RESID 8 (S): N 118.551 118.551 118.479 0.072 RESID 8 (S): HA 4.467 4.467 4.531 -0.064 RESID 8 (S): H 8.345 8.345 8.087 0.258 RESID 9 (Q): N 123.019 123.019 116.699 6.320 RESID 9 (Q): HA 4.280 4.280 3.883 0.397 RESID 9 (Q): H 8.338 8.338 8.553 -0.215 RESID 10 (K): N 123.679 123.679 120.566 3.113 RESID 10 (K): HA 4.199 4.199 4.152 0.047 RESID 10 (K): H 8.258 8.258 8.161 0.097 RESID 11 (S): N 115.557 115.557 117.271 -1.714 RESID 11 (S): HA 4.534 4.534 4.305 0.229 RESID 11 (S): H 7.659 7.659 7.539 0.120 RESID 12 (Y): N 122.532 122.532 126.175 -3.643 RESID 12 (Y): HA 4.220 4.220 4.267 -0.047 RESID 12 (Y): H 8.585 8.585 8.846 -0.261 RESID 13 (V): N 123.674 123.674 124.982 -1.308 RESID 13 (V): HA 4.801 4.801 4.939 -0.138 RESID 13 (V): H 8.253 8.253 8.460 -0.207 RESID 14 (C): N 131.181 131.181 129.417 1.764 RESID 14 (C): HA 5.078 5.078 5.061 0.017 RESID 14 (C): H 9.362 9.362 9.224 0.138 RESID 15 (P): HA 2.458 2.458 4.410 -1.952 RESID 16 (N): N 119.946 119.946 116.410 3.536 RESID 16 (N): HA 4.889 4.889 4.756 0.133 RESID 16 (N): H 9.104 9.104 8.100 1.004 RESID 17 (C): N 117.298 117.298 116.295 1.003 RESID 17 (C): HA 5.136 5.136 4.768 0.368 RESID 17 (C): H 8.202 8.202 7.669 0.533 RESID 18 (G): N 113.723 113.723 109.315 4.408 RESID 18 (G): H 8.092 8.092 8.658 -0.566 RESID 19 (K): N 124.529 124.529 120.866 3.663 RESID 19 (K): HA 3.963 3.963 4.237 -0.274 RESID 19 (K): H 8.396 8.396 7.918 0.478 RESID 20 (I): N 122.902 122.902 125.294 -2.392 RESID 20 (I): HA 4.619 4.619 5.116 -0.497 RESID 20 (I): H 7.793 7.793 8.043 -0.250 RESID 21 (F): N 126.244 126.244 126.167 0.077 RESID 21 (F): HA 4.760 4.760 4.881 -0.121 RESID 21 (F): H 9.361 9.361 9.164 0.197 RESID 22 (R): N 125.051 125.051 121.991 3.060 RESID 22 (R): HA 4.407 4.407 4.615 -0.208 RESID 22 (R): H 9.016 9.016 8.798 0.218 RESID 23 (W): N 118.871 118.871 119.448 -0.577 RESID 23 (W): HA 5.328 5.328 4.939 0.389 RESID 23 (W): H 7.986 7.986 8.028 -0.042 RESID 24 (R): N 130.190 130.190 124.310 5.880 RESID 24 (R): HA 3.041 3.041 3.671 -0.630 RESID 24 (R): H 9.358 9.358 8.989 0.369 RESID 25 (V): N 115.735 115.735 118.002 -2.267 RESID 25 (V): HA 3.802 3.802 3.845 -0.043 RESID 25 (V): H 8.598 8.598 8.188 0.410 RESID 26 (N): N 119.272 119.272 117.219 2.053 RESID 26 (N): HA 4.613 4.613 4.472 0.141 RESID 26 (N): H 6.907 6.907 8.433 -1.526 RESID 27 (F): N 124.971 124.971 122.658 2.313 RESID 27 (F): HA 3.013 3.013 3.474 -0.461 RESID 27 (F): H 7.487 7.487 7.494 -0.007 RESID 28 (I): N 119.280 119.280 118.583 0.697 RESID 28 (I): HA 3.277 3.277 3.455 -0.178 RESID 28 (I): H 8.458 8.458 8.614 -0.156 RESID 29 (R): N 119.668 119.668 120.581 -0.913 RESID 29 (R): HA 3.900 3.900 3.896 0.004 RESID 29 (R): H 7.577 7.577 7.569 0.008 RESID 30 (H): N 120.050 120.050 118.520 1.530 RESID 30 (H): HA 4.258 4.258 4.286 -0.028 RESID 30 (H): H 7.620 7.620 7.677 -0.057 RESID 31 (L): N 120.143 120.143 117.812 2.331 RESID 31 (L): HA 3.773 3.773 3.865 -0.092 RESID 31 (L): H 8.005 8.005 8.042 -0.037 RESID 32 (R): N 118.157 118.157 121.000 -2.843 RESID 32 (R): HA 4.066 4.066 3.957 0.109 RESID 32 (R): H 7.975 7.975 8.243 -0.268 RESID 33 (S): N 115.082 115.082 113.485 1.597 RESID 33 (S): HA 4.327 4.327 4.538 -0.211 RESID 33 (S): H 7.754 7.754 7.645 0.109 RESID 34 (R): N 121.862 121.862 120.372 1.490 RESID 34 (R): HA 4.190 4.190 4.011 0.179 RESID 34 (R): H 7.558 7.558 7.126 0.432 RESID 35 (R): N 121.550 121.550 116.761 4.789 RESID 35 (R): HA 4.284 4.284 3.879 0.405 RESID 35 (R): H 8.030 8.030 8.899 -0.869 RESID 36 (E): N 122.012 122.012 118.654 3.358 RESID 36 (E): HA 4.318 4.318 4.516 -0.198 RESID 36 (E): H 8.274 8.274 8.070 0.204 RESID 37 (Q): N 121.601 121.601 122.176 -0.575 RESID 37 (Q): HA 4.269 4.269 4.395 -0.126 RESID 37 (Q): H 8.238 8.238 8.472 -0.234 RESID 38 (K): N 124.607 124.607 121.387 3.220 RESID 38 (K): HA 4.595 4.595 4.601 -0.006 RESID 38 (K): H 8.348 8.348 8.254 0.094 RESID 39 (P): HA 4.416 4.416 4.263 0.153 RESID 40 (H): N 120.882 120.882 121.608 -0.726 RESID 40 (H): HA 4.639 4.639 4.573 0.066 RESID 40 (H): H 8.565 8.565 8.865 -0.300 N HA C CA CB H RESID 6 (Q): 5.225 0.246 ----- ----- ----- 0.540 RESID 7 (T): -3.735 -0.010 ----- ----- ----- 0.071 RESID 8 (S): 0.072 -0.064 ----- ----- ----- 0.258 RESID 9 (Q): 6.320 0.397 ----- ----- ----- -0.215 RESID 10 (K): 3.113 0.047 ----- ----- ----- 0.097 RESID 11 (S): -1.714 0.229 ----- ----- ----- 0.120 RESID 12 (Y): -3.643 -0.047 ----- ----- ----- -0.261 RESID 13 (V): -1.308 -0.138 ----- ----- ----- -0.207 RESID 14 (C): 1.764 0.017 ----- ----- ----- 0.138 RESID 15 (P): ----- -1.952 ----- ----- ----- ----- RESID 16 (N): 3.536 0.133 ----- ----- ----- 1.004 RESID 17 (C): 1.003 0.368 ----- ----- ----- 0.533 RESID 18 (G): 4.408 ----- ----- ----- ----- -0.566 RESID 19 (K): 3.663 -0.274 ----- ----- ----- 0.478 RESID 20 (I): -2.392 -0.497 ----- ----- ----- -0.250 RESID 21 (F): 0.077 -0.121 ----- ----- ----- 0.197 RESID 22 (R): 3.060 -0.208 ----- ----- ----- 0.218 RESID 23 (W): -0.577 0.389 ----- ----- ----- -0.042 RESID 24 (R): 5.880 -0.630 ----- ----- ----- 0.369 RESID 25 (V): -2.267 -0.043 ----- ----- ----- 0.410 RESID 26 (N): 2.053 0.141 ----- ----- ----- -1.526 RESID 27 (F): 2.313 -0.461 ----- ----- ----- -0.007 RESID 28 (I): 0.697 -0.178 ----- ----- ----- -0.156 RESID 29 (R): -0.913 0.004 ----- ----- ----- 0.008 RESID 30 (H): 1.530 -0.028 ----- ----- ----- -0.057 RESID 31 (L): 2.331 -0.092 ----- ----- ----- -0.037 RESID 32 (R): -2.843 0.109 ----- ----- ----- -0.268 RESID 33 (S): 1.597 -0.211 ----- ----- ----- 0.109 RESID 34 (R): 1.490 0.179 ----- ----- ----- 0.432 RESID 35 (R): 4.789 0.405 ----- ----- ----- -0.869 RESID 36 (E): 3.358 -0.198 ----- ----- ----- 0.204 RESID 37 (Q): -0.575 -0.126 ----- ----- ----- -0.234 RESID 38 (K): 3.220 -0.006 ----- ----- ----- 0.094 RESID 39 (P): ----- 0.153 ----- ----- ----- ----- RESID 40 (H): -0.726 0.066 ----- ----- ----- -0.300 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 34 Average Difference: -1.344 +/- 2.768 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 37 Average Difference: 0.044 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 34 Average Difference: -0.028 +/- 0.455 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 121.893 0.719 RESID 5 (V): HA 4.134 4.134 4.137 -0.003 RESID 5 (V): H 8.326 8.326 7.918 0.408 RESID 6 (Q): N 125.548 125.548 125.978 -0.430 RESID 6 (Q): HA 4.454 4.454 4.254 0.200 RESID 6 (Q): H 8.635 8.635 8.624 0.011 RESID 7 (T): N 116.430 116.430 116.430 0.000 RESID 7 (T): HA 4.394 4.394 4.467 -0.073 RESID 7 (T): H 8.307 8.307 7.836 0.471 RESID 8 (S): N 118.551 118.551 117.062 1.489 RESID 8 (S): HA 4.467 4.467 4.496 -0.029 RESID 8 (S): H 8.345 8.345 8.507 -0.162 RESID 9 (Q): N 123.019 123.019 121.461 1.558 RESID 9 (Q): HA 4.280 4.280 4.348 -0.068 RESID 9 (Q): H 8.338 8.338 7.509 0.829 RESID 10 (K): N 123.679 123.679 116.509 7.170 RESID 10 (K): HA 4.199 4.199 4.948 -0.749 RESID 10 (K): H 8.258 8.258 7.188 1.070 RESID 11 (S): N 115.557 115.557 115.390 0.167 RESID 11 (S): HA 4.534 4.534 4.426 0.108 RESID 11 (S): H 7.659 7.659 7.839 -0.180 RESID 12 (Y): N 122.532 122.532 121.455 1.077 RESID 12 (Y): HA 4.220 4.220 4.333 -0.113 RESID 12 (Y): H 8.585 8.585 7.135 1.450 RESID 13 (V): N 123.674 123.674 124.025 -0.351 RESID 13 (V): HA 4.801 4.801 5.081 -0.280 RESID 13 (V): H 8.253 8.253 8.370 -0.117 RESID 14 (C): N 131.181 131.181 128.910 2.271 RESID 14 (C): HA 5.078 5.078 5.032 0.046 RESID 14 (C): H 9.362 9.362 8.982 0.380 RESID 15 (P): HA 2.458 2.458 4.356 -1.898 RESID 16 (N): N 119.946 119.946 114.709 5.237 RESID 16 (N): HA 4.889 4.889 4.688 0.201 RESID 16 (N): H 9.104 9.104 8.170 0.934 RESID 17 (C): N 117.298 117.298 115.687 1.611 RESID 17 (C): HA 5.136 5.136 4.891 0.245 RESID 17 (C): H 8.202 8.202 7.708 0.494 RESID 18 (G): N 113.723 113.723 109.450 4.273 RESID 18 (G): H 8.092 8.092 8.657 -0.565 RESID 19 (K): N 124.529 124.529 120.653 3.876 RESID 19 (K): HA 3.963 3.963 4.229 -0.266 RESID 19 (K): H 8.396 8.396 7.855 0.541 RESID 20 (I): N 122.902 122.902 124.553 -1.651 RESID 20 (I): HA 4.619 4.619 4.962 -0.343 RESID 20 (I): H 7.793 7.793 8.035 -0.242 RESID 21 (F): N 126.244 126.244 125.758 0.486 RESID 21 (F): HA 4.760 4.760 4.813 -0.053 RESID 21 (F): H 9.361 9.361 8.546 0.815 RESID 22 (R): N 125.051 125.051 122.029 3.022 RESID 22 (R): HA 4.407 4.407 4.528 -0.121 RESID 22 (R): H 9.016 9.016 8.641 0.375 RESID 23 (W): N 118.871 118.871 118.325 0.546 RESID 23 (W): HA 5.328 5.328 4.800 0.528 RESID 23 (W): H 7.986 7.986 7.819 0.167 RESID 24 (R): N 130.190 130.190 123.183 7.007 RESID 24 (R): HA 3.041 3.041 3.828 -0.787 RESID 24 (R): H 9.358 9.358 8.854 0.504 RESID 25 (V): N 115.735 115.735 119.372 -3.637 RESID 25 (V): HA 3.802 3.802 3.795 0.007 RESID 25 (V): H 8.598 8.598 8.292 0.306 RESID 26 (N): N 119.272 119.272 118.002 1.270 RESID 26 (N): HA 4.613 4.613 4.514 0.098 RESID 26 (N): H 6.907 6.907 8.363 -1.456 RESID 27 (F): N 124.971 124.971 122.887 2.084 RESID 27 (F): HA 3.013 3.013 3.168 -0.155 RESID 27 (F): H 7.487 7.487 7.577 -0.090 RESID 28 (I): N 119.280 119.280 117.912 1.368 RESID 28 (I): HA 3.277 3.277 3.475 -0.198 RESID 28 (I): H 8.458 8.458 8.692 -0.234 RESID 29 (R): N 119.668 119.668 120.109 -0.441 RESID 29 (R): HA 3.900 3.900 3.888 0.012 RESID 29 (R): H 7.577 7.577 7.485 0.092 RESID 30 (H): N 120.050 120.050 118.563 1.487 RESID 30 (H): HA 4.258 4.258 4.286 -0.028 RESID 30 (H): H 7.620 7.620 7.980 -0.360 RESID 31 (L): N 120.143 120.143 118.152 1.991 RESID 31 (L): HA 3.773 3.773 3.940 -0.167 RESID 31 (L): H 8.005 8.005 7.891 0.114 RESID 32 (R): N 118.157 118.157 119.216 -1.059 RESID 32 (R): HA 4.066 4.066 4.041 0.025 RESID 32 (R): H 7.975 7.975 7.667 0.308 RESID 33 (S): N 115.082 115.082 112.014 3.068 RESID 33 (S): HA 4.327 4.327 4.591 -0.264 RESID 33 (S): H 7.754 7.754 7.249 0.505 RESID 34 (R): N 121.862 121.862 120.233 1.629 RESID 34 (R): HA 4.190 4.190 4.115 0.075 RESID 34 (R): H 7.558 7.558 7.461 0.097 RESID 35 (R): N 121.550 121.550 120.216 1.334 RESID 35 (R): HA 4.284 4.284 4.100 0.184 RESID 35 (R): H 8.030 8.030 7.674 0.356 RESID 36 (E): N 122.012 122.012 118.505 3.507 RESID 36 (E): HA 4.318 4.318 4.374 -0.056 RESID 36 (E): H 8.274 8.274 8.403 -0.129 RESID 37 (Q): N 121.601 121.601 118.719 2.882 RESID 37 (Q): HA 4.269 4.269 4.539 -0.270 RESID 37 (Q): H 8.238 8.238 7.311 0.927 RESID 38 (K): N 124.607 124.607 120.753 3.854 RESID 38 (K): HA 4.595 4.595 4.736 -0.141 RESID 38 (K): H 8.348 8.348 8.378 -0.030 RESID 39 (P): HA 4.416 4.416 4.227 0.189 RESID 40 (H): N 120.882 120.882 113.365 7.517 RESID 40 (H): HA 4.639 4.639 4.552 0.087 RESID 40 (H): H 8.565 8.565 7.998 0.567 N HA C CA CB H RESID 6 (Q): -0.430 0.200 ----- ----- ----- 0.011 RESID 7 (T): 0.000 -0.073 ----- ----- ----- 0.471 RESID 8 (S): 1.489 -0.029 ----- ----- ----- -0.162 RESID 9 (Q): 1.558 -0.068 ----- ----- ----- 0.829 RESID 10 (K): 7.170 -0.749 ----- ----- ----- 1.070 RESID 11 (S): 0.167 0.108 ----- ----- ----- -0.180 RESID 12 (Y): 1.077 -0.113 ----- ----- ----- 1.450 RESID 13 (V): -0.351 -0.280 ----- ----- ----- -0.117 RESID 14 (C): 2.271 0.046 ----- ----- ----- 0.380 RESID 15 (P): ----- -1.898 ----- ----- ----- ----- RESID 16 (N): 5.237 0.201 ----- ----- ----- 0.934 RESID 17 (C): 1.611 0.245 ----- ----- ----- 0.494 RESID 18 (G): 4.273 ----- ----- ----- ----- -0.565 RESID 19 (K): 3.876 -0.266 ----- ----- ----- 0.541 RESID 20 (I): -1.651 -0.343 ----- ----- ----- -0.242 RESID 21 (F): 0.486 -0.053 ----- ----- ----- 0.815 RESID 22 (R): 3.022 -0.121 ----- ----- ----- 0.375 RESID 23 (W): 0.546 0.528 ----- ----- ----- 0.167 RESID 24 (R): 7.007 -0.787 ----- ----- ----- 0.504 RESID 25 (V): -3.637 0.007 ----- ----- ----- 0.306 RESID 26 (N): 1.270 0.098 ----- ----- ----- -1.456 RESID 27 (F): 2.084 -0.155 ----- ----- ----- -0.090 RESID 28 (I): 1.368 -0.198 ----- ----- ----- -0.234 RESID 29 (R): -0.441 0.012 ----- ----- ----- 0.092 RESID 30 (H): 1.487 -0.028 ----- ----- ----- -0.360 RESID 31 (L): 1.991 -0.167 ----- ----- ----- 0.114 RESID 32 (R): -1.059 0.025 ----- ----- ----- 0.308 RESID 33 (S): 3.068 -0.264 ----- ----- ----- 0.505 RESID 34 (R): 1.629 0.075 ----- ----- ----- 0.097 RESID 35 (R): 1.334 0.184 ----- ----- ----- 0.356 RESID 36 (E): 3.507 -0.056 ----- ----- ----- -0.129 RESID 37 (Q): 2.882 -0.270 ----- ----- ----- 0.927 RESID 38 (K): 3.854 -0.141 ----- ----- ----- -0.030 RESID 39 (P): ----- 0.189 ----- ----- ----- ----- RESID 40 (H): 7.517 0.087 ----- ----- ----- 0.567 DATA CS_STAT_INFO N RMS: 3.079 ppm Count: 34 Average Difference: -1.910 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 37 Average Difference: 0.094 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 34 Average Difference: -0.240 +/- 0.539 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 122.308 0.304 RESID 5 (V): HA 4.134 4.134 4.098 0.036 RESID 5 (V): H 8.326 8.326 8.142 0.184 RESID 6 (Q): N 125.548 125.548 125.172 0.376 RESID 6 (Q): HA 4.454 4.454 4.672 -0.218 RESID 6 (Q): H 8.635 8.635 8.611 0.024 RESID 7 (T): N 116.430 116.430 117.313 -0.883 RESID 7 (T): HA 4.394 4.394 4.456 -0.062 RESID 7 (T): H 8.307 8.307 8.769 -0.462 RESID 8 (S): N 118.551 118.551 120.808 -2.257 RESID 8 (S): HA 4.467 4.467 4.158 0.309 RESID 8 (S): H 8.345 8.345 8.793 -0.449 RESID 9 (Q): N 123.019 123.019 119.776 3.243 RESID 9 (Q): HA 4.280 4.280 4.321 -0.041 RESID 9 (Q): H 8.338 8.338 7.758 0.580 RESID 10 (K): N 123.679 123.679 123.471 0.208 RESID 10 (K): HA 4.199 4.199 4.106 0.093 RESID 10 (K): H 8.258 8.258 8.378 -0.120 RESID 11 (S): N 115.557 115.557 117.776 -2.219 RESID 11 (S): HA 4.534 4.534 4.723 -0.189 RESID 11 (S): H 7.659 7.659 7.615 0.044 RESID 12 (Y): N 122.532 122.532 125.855 -3.323 RESID 12 (Y): HA 4.220 4.220 4.256 -0.036 RESID 12 (Y): H 8.585 8.585 8.871 -0.286 RESID 13 (V): N 123.674 123.674 124.739 -1.065 RESID 13 (V): HA 4.801 4.801 4.909 -0.108 RESID 13 (V): H 8.253 8.253 8.271 -0.018 RESID 14 (C): N 131.181 131.181 129.357 1.824 RESID 14 (C): HA 5.078 5.078 4.961 0.117 RESID 14 (C): H 9.362 9.362 9.191 0.171 RESID 15 (P): HA 2.458 2.458 4.322 -1.864 RESID 16 (N): N 119.946 119.946 115.107 4.839 RESID 16 (N): HA 4.889 4.889 4.700 0.189 RESID 16 (N): H 9.104 9.104 8.217 0.887 RESID 17 (C): N 117.298 117.298 115.226 2.072 RESID 17 (C): HA 5.136 5.136 4.894 0.242 RESID 17 (C): H 8.202 8.202 7.668 0.534 RESID 18 (G): N 113.723 113.723 109.813 3.910 RESID 18 (G): H 8.092 8.092 8.737 -0.645 RESID 19 (K): N 124.529 124.529 121.066 3.463 RESID 19 (K): HA 3.963 3.963 4.355 -0.392 RESID 19 (K): H 8.396 8.396 7.721 0.675 RESID 20 (I): N 122.902 122.902 126.232 -3.330 RESID 20 (I): HA 4.619 4.619 4.934 -0.315 RESID 20 (I): H 7.793 7.793 8.277 -0.484 RESID 21 (F): N 126.244 126.244 127.418 -1.174 RESID 21 (F): HA 4.760 4.760 4.947 -0.187 RESID 21 (F): H 9.361 9.361 9.210 0.151 RESID 22 (R): N 125.051 125.051 120.854 4.197 RESID 22 (R): HA 4.407 4.407 4.515 -0.108 RESID 22 (R): H 9.016 9.016 8.699 0.317 RESID 23 (W): N 118.871 118.871 117.103 1.768 RESID 23 (W): HA 5.328 5.328 4.961 0.367 RESID 23 (W): H 7.986 7.986 7.737 0.249 RESID 24 (R): N 130.190 130.190 121.891 8.299 RESID 24 (R): HA 3.041 3.041 3.660 -0.619 RESID 24 (R): H 9.358 9.358 8.953 0.405 RESID 25 (V): N 115.735 115.735 118.028 -2.293 RESID 25 (V): HA 3.802 3.802 3.745 0.057 RESID 25 (V): H 8.598 8.598 8.299 0.299 RESID 26 (N): N 119.272 119.272 117.926 1.346 RESID 26 (N): HA 4.613 4.613 4.468 0.145 RESID 26 (N): H 6.907 6.907 8.487 -1.580 RESID 27 (F): N 124.971 124.971 122.854 2.117 RESID 27 (F): HA 3.013 3.013 3.144 -0.131 RESID 27 (F): H 7.487 7.487 7.269 0.218 RESID 28 (I): N 119.280 119.280 118.715 0.565 RESID 28 (I): HA 3.277 3.277 3.396 -0.119 RESID 28 (I): H 8.458 8.458 8.600 -0.142 RESID 29 (R): N 119.668 119.668 120.630 -0.962 RESID 29 (R): HA 3.900 3.900 3.811 0.089 RESID 29 (R): H 7.577 7.577 8.084 -0.507 RESID 30 (H): N 120.050 120.050 119.744 0.306 RESID 30 (H): HA 4.258 4.258 4.271 -0.013 RESID 30 (H): H 7.620 7.620 7.752 -0.132 RESID 31 (L): N 120.143 120.143 116.596 3.547 RESID 31 (L): HA 3.773 3.773 3.740 0.033 RESID 31 (L): H 8.005 8.005 7.869 0.136 RESID 32 (R): N 118.157 118.157 118.251 -0.094 RESID 32 (R): HA 4.066 4.066 3.952 0.114 RESID 32 (R): H 7.975 7.975 8.009 -0.034 RESID 33 (S): N 115.082 115.082 112.729 2.353 RESID 33 (S): HA 4.327 4.327 4.466 -0.139 RESID 33 (S): H 7.754 7.754 7.860 -0.106 RESID 34 (R): N 121.862 121.862 122.901 -1.039 RESID 34 (R): HA 4.190 4.190 4.024 0.166 RESID 34 (R): H 7.558 7.558 7.343 0.215 RESID 35 (R): N 121.550 121.550 124.667 -3.117 RESID 35 (R): HA 4.284 4.284 4.514 -0.230 RESID 35 (R): H 8.030 8.030 8.467 -0.437 RESID 36 (E): N 122.012 122.012 122.644 -0.632 RESID 36 (E): HA 4.318 4.318 4.414 -0.096 RESID 36 (E): H 8.274 8.274 8.295 -0.021 RESID 37 (Q): N 121.601 121.601 120.955 0.646 RESID 37 (Q): HA 4.269 4.269 4.099 0.170 RESID 37 (Q): H 8.238 8.238 8.084 0.154 RESID 38 (K): N 124.607 124.607 119.738 4.869 RESID 38 (K): HA 4.595 4.595 4.713 -0.118 RESID 38 (K): H 8.348 8.348 8.379 -0.031 RESID 39 (P): HA 4.416 4.416 4.720 -0.304 RESID 40 (H): N 120.882 120.882 117.371 3.511 RESID 40 (H): HA 4.639 4.639 4.072 0.567 RESID 40 (H): H 8.565 8.565 8.488 0.077 N HA C CA CB H RESID 6 (Q): 0.376 -0.218 ----- ----- ----- 0.024 RESID 7 (T): -0.883 -0.062 ----- ----- ----- -0.462 RESID 8 (S): -2.257 0.309 ----- ----- ----- -0.449 RESID 9 (Q): 3.243 -0.041 ----- ----- ----- 0.580 RESID 10 (K): 0.208 0.093 ----- ----- ----- -0.120 RESID 11 (S): -2.219 -0.189 ----- ----- ----- 0.044 RESID 12 (Y): -3.323 -0.036 ----- ----- ----- -0.286 RESID 13 (V): -1.065 -0.108 ----- ----- ----- -0.018 RESID 14 (C): 1.824 0.117 ----- ----- ----- 0.171 RESID 15 (P): ----- -1.864 ----- ----- ----- ----- RESID 16 (N): 4.839 0.189 ----- ----- ----- 0.887 RESID 17 (C): 2.072 0.242 ----- ----- ----- 0.534 RESID 18 (G): 3.910 ----- ----- ----- ----- -0.645 RESID 19 (K): 3.463 -0.392 ----- ----- ----- 0.675 RESID 20 (I): -3.330 -0.315 ----- ----- ----- -0.484 RESID 21 (F): -1.174 -0.187 ----- ----- ----- 0.151 RESID 22 (R): 4.197 -0.108 ----- ----- ----- 0.317 RESID 23 (W): 1.768 0.367 ----- ----- ----- 0.249 RESID 24 (R): 8.299 -0.619 ----- ----- ----- 0.405 RESID 25 (V): -2.293 0.057 ----- ----- ----- 0.299 RESID 26 (N): 1.346 0.145 ----- ----- ----- -1.580 RESID 27 (F): 2.117 -0.131 ----- ----- ----- 0.218 RESID 28 (I): 0.565 -0.119 ----- ----- ----- -0.142 RESID 29 (R): -0.962 0.089 ----- ----- ----- -0.507 RESID 30 (H): 0.306 -0.013 ----- ----- ----- -0.132 RESID 31 (L): 3.547 0.033 ----- ----- ----- 0.136 RESID 32 (R): -0.094 0.114 ----- ----- ----- -0.034 RESID 33 (S): 2.353 -0.139 ----- ----- ----- -0.106 RESID 34 (R): -1.039 0.166 ----- ----- ----- 0.215 RESID 35 (R): -3.117 -0.230 ----- ----- ----- -0.437 RESID 36 (E): -0.632 -0.096 ----- ----- ----- -0.021 RESID 37 (Q): 0.646 0.170 ----- ----- ----- 0.154 RESID 38 (K): 4.869 -0.118 ----- ----- ----- -0.031 RESID 39 (P): ----- -0.304 ----- ----- ----- ----- RESID 40 (H): 3.511 0.567 ----- ----- ----- 0.077 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 34 Average Difference: -0.923 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 37 Average Difference: 0.053 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 34 Average Difference: 0.004 +/- 0.450 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 121.371 1.241 RESID 5 (V): HA 4.134 4.134 3.971 0.163 RESID 5 (V): H 8.326 8.326 7.433 0.893 RESID 6 (Q): N 125.548 125.548 127.140 -1.592 RESID 6 (Q): HA 4.454 4.454 4.322 0.132 RESID 6 (Q): H 8.635 8.635 8.542 0.093 RESID 7 (T): N 116.430 116.430 119.801 -3.371 RESID 7 (T): HA 4.394 4.394 4.362 0.032 RESID 7 (T): H 8.307 8.307 7.934 0.373 RESID 8 (S): N 118.551 118.551 120.869 -2.318 RESID 8 (S): HA 4.467 4.467 4.348 0.119 RESID 8 (S): H 8.345 8.345 8.883 -0.538 RESID 9 (Q): N 123.019 123.019 119.969 3.050 RESID 9 (Q): HA 4.280 4.280 4.044 0.236 RESID 9 (Q): H 8.338 8.338 7.377 0.961 RESID 10 (K): N 123.679 123.679 118.323 5.356 RESID 10 (K): HA 4.199 4.199 4.111 0.088 RESID 10 (K): H 8.258 8.258 7.312 0.946 RESID 11 (S): N 115.557 115.557 116.164 -0.607 RESID 11 (S): HA 4.534 4.534 4.395 0.139 RESID 11 (S): H 7.659 7.659 7.384 0.275 RESID 12 (Y): N 122.532 122.532 121.358 1.174 RESID 12 (Y): HA 4.220 4.220 4.338 -0.118 RESID 12 (Y): H 8.585 8.585 6.956 1.629 RESID 13 (V): N 123.674 123.674 124.639 -0.965 RESID 13 (V): HA 4.801 4.801 5.054 -0.253 RESID 13 (V): H 8.253 8.253 8.377 -0.124 RESID 14 (C): N 131.181 131.181 129.097 2.084 RESID 14 (C): HA 5.078 5.078 4.982 0.096 RESID 14 (C): H 9.362 9.362 9.359 0.003 RESID 15 (P): HA 2.458 2.458 4.379 -1.921 RESID 16 (N): N 119.946 119.946 114.742 5.204 RESID 16 (N): HA 4.889 4.889 4.702 0.187 RESID 16 (N): H 9.104 9.104 8.314 0.790 RESID 17 (C): N 117.298 117.298 116.103 1.195 RESID 17 (C): HA 5.136 5.136 4.907 0.229 RESID 17 (C): H 8.202 8.202 7.786 0.416 RESID 18 (G): N 113.723 113.723 109.256 4.467 RESID 18 (G): H 8.092 8.092 8.719 -0.627 RESID 19 (K): N 124.529 124.529 121.009 3.520 RESID 19 (K): HA 3.963 3.963 4.346 -0.383 RESID 19 (K): H 8.396 8.396 7.784 0.613 RESID 20 (I): N 122.902 122.902 125.867 -2.965 RESID 20 (I): HA 4.619 4.619 5.074 -0.455 RESID 20 (I): H 7.793 7.793 8.209 -0.416 RESID 21 (F): N 126.244 126.244 127.263 -1.019 RESID 21 (F): HA 4.760 4.760 4.853 -0.093 RESID 21 (F): H 9.361 9.361 9.155 0.206 RESID 22 (R): N 125.051 125.051 121.992 3.059 RESID 22 (R): HA 4.407 4.407 4.160 0.247 RESID 22 (R): H 9.016 9.016 8.618 0.398 RESID 23 (W): N 118.871 118.871 117.387 1.484 RESID 23 (W): HA 5.328 5.328 4.942 0.386 RESID 23 (W): H 7.986 7.986 7.900 0.086 RESID 24 (R): N 130.190 130.190 122.647 7.543 RESID 24 (R): HA 3.041 3.041 3.842 -0.801 RESID 24 (R): H 9.358 9.358 8.976 0.382 RESID 25 (V): N 115.735 115.735 118.428 -2.693 RESID 25 (V): HA 3.802 3.802 3.860 -0.058 RESID 25 (V): H 8.598 8.598 8.312 0.286 RESID 26 (N): N 119.272 119.272 117.687 1.585 RESID 26 (N): HA 4.613 4.613 4.526 0.087 RESID 26 (N): H 6.907 6.907 8.460 -1.553 RESID 27 (F): N 124.971 124.971 122.661 2.310 RESID 27 (F): HA 3.013 3.013 3.324 -0.311 RESID 27 (F): H 7.487 7.487 7.469 0.018 RESID 28 (I): N 119.280 119.280 118.464 0.816 RESID 28 (I): HA 3.277 3.277 3.455 -0.178 RESID 28 (I): H 8.458 8.458 8.648 -0.190 RESID 29 (R): N 119.668 119.668 120.344 -0.676 RESID 29 (R): HA 3.900 3.900 3.856 0.044 RESID 29 (R): H 7.577 7.577 7.779 -0.202 RESID 30 (H): N 120.050 120.050 119.095 0.955 RESID 30 (H): HA 4.258 4.258 4.252 0.006 RESID 30 (H): H 7.620 7.620 7.637 -0.017 RESID 31 (L): N 120.143 120.143 117.757 2.386 RESID 31 (L): HA 3.773 3.773 3.821 -0.048 RESID 31 (L): H 8.005 8.005 7.899 0.106 RESID 32 (R): N 118.157 118.157 119.549 -1.392 RESID 32 (R): HA 4.066 4.066 3.997 0.070 RESID 32 (R): H 7.975 7.975 8.405 -0.430 RESID 33 (S): N 115.082 115.082 113.219 1.863 RESID 33 (S): HA 4.327 4.327 4.388 -0.061 RESID 33 (S): H 7.754 7.754 7.505 0.249 RESID 34 (R): N 121.862 121.862 121.815 0.047 RESID 34 (R): HA 4.190 4.190 4.229 -0.039 RESID 34 (R): H 7.558 7.558 7.357 0.201 RESID 35 (R): N 121.550 121.550 120.668 0.882 RESID 35 (R): HA 4.284 4.284 4.116 0.168 RESID 35 (R): H 8.030 8.030 7.548 0.482 RESID 36 (E): N 122.012 122.012 117.720 4.292 RESID 36 (E): HA 4.318 4.318 4.469 -0.151 RESID 36 (E): H 8.274 8.274 7.840 0.434 RESID 37 (Q): N 121.601 121.601 120.064 1.537 RESID 37 (Q): HA 4.269 4.269 4.504 -0.235 RESID 37 (Q): H 8.238 8.238 7.587 0.651 RESID 38 (K): N 124.607 124.607 119.786 4.821 RESID 38 (K): HA 4.595 4.595 4.736 -0.141 RESID 38 (K): H 8.348 8.348 8.290 0.058 RESID 39 (P): HA 4.416 4.416 4.238 0.178 RESID 40 (H): N 120.882 120.882 113.387 7.495 RESID 40 (H): HA 4.639 4.639 4.536 0.103 RESID 40 (H): H 8.565 8.565 7.875 0.690 N HA C CA CB H RESID 6 (Q): -1.592 0.132 ----- ----- ----- 0.093 RESID 7 (T): -3.371 0.032 ----- ----- ----- 0.373 RESID 8 (S): -2.318 0.119 ----- ----- ----- -0.538 RESID 9 (Q): 3.050 0.236 ----- ----- ----- 0.961 RESID 10 (K): 5.356 0.088 ----- ----- ----- 0.946 RESID 11 (S): -0.607 0.139 ----- ----- ----- 0.275 RESID 12 (Y): 1.174 -0.118 ----- ----- ----- 1.629 RESID 13 (V): -0.965 -0.253 ----- ----- ----- -0.124 RESID 14 (C): 2.084 0.096 ----- ----- ----- 0.003 RESID 15 (P): ----- -1.921 ----- ----- ----- ----- RESID 16 (N): 5.204 0.187 ----- ----- ----- 0.790 RESID 17 (C): 1.195 0.229 ----- ----- ----- 0.416 RESID 18 (G): 4.467 ----- ----- ----- ----- -0.627 RESID 19 (K): 3.520 -0.383 ----- ----- ----- 0.613 RESID 20 (I): -2.965 -0.455 ----- ----- ----- -0.416 RESID 21 (F): -1.019 -0.093 ----- ----- ----- 0.206 RESID 22 (R): 3.059 0.247 ----- ----- ----- 0.398 RESID 23 (W): 1.484 0.386 ----- ----- ----- 0.086 RESID 24 (R): 7.543 -0.801 ----- ----- ----- 0.382 RESID 25 (V): -2.693 -0.058 ----- ----- ----- 0.286 RESID 26 (N): 1.585 0.087 ----- ----- ----- -1.553 RESID 27 (F): 2.310 -0.311 ----- ----- ----- 0.018 RESID 28 (I): 0.816 -0.178 ----- ----- ----- -0.190 RESID 29 (R): -0.676 0.044 ----- ----- ----- -0.202 RESID 30 (H): 0.955 0.006 ----- ----- ----- -0.017 RESID 31 (L): 2.386 -0.048 ----- ----- ----- 0.106 RESID 32 (R): -1.392 0.070 ----- ----- ----- -0.430 RESID 33 (S): 1.863 -0.061 ----- ----- ----- 0.249 RESID 34 (R): 0.047 -0.039 ----- ----- ----- 0.201 RESID 35 (R): 0.882 0.168 ----- ----- ----- 0.482 RESID 36 (E): 4.292 -0.151 ----- ----- ----- 0.434 RESID 37 (Q): 1.537 -0.235 ----- ----- ----- 0.651 RESID 38 (K): 4.821 -0.141 ----- ----- ----- 0.058 RESID 39 (P): ----- 0.178 ----- ----- ----- ----- RESID 40 (H): 7.495 0.103 ----- ----- ----- 0.690 DATA CS_STAT_INFO N RMS: 3.135 ppm Count: 34 Average Difference: -1.493 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 37 Average Difference: 0.049 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 34 Average Difference: -0.210 +/- 0.566 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 115.414 7.198 RESID 5 (V): HA 4.134 4.134 3.519 0.615 RESID 5 (V): H 8.326 8.326 8.535 -0.209 RESID 6 (Q): N 125.548 125.548 119.693 5.855 RESID 6 (Q): HA 4.454 4.454 4.151 0.303 RESID 6 (Q): H 8.635 8.635 8.192 0.443 RESID 7 (T): N 116.430 116.430 115.540 0.890 RESID 7 (T): HA 4.394 4.394 4.084 0.310 RESID 7 (T): H 8.307 8.307 8.268 0.039 RESID 8 (S): N 118.551 118.551 112.358 6.193 RESID 8 (S): HA 4.467 4.467 4.042 0.425 RESID 8 (S): H 8.345 8.345 8.268 0.077 RESID 9 (Q): N 123.019 123.019 119.545 3.474 RESID 9 (Q): HA 4.280 4.280 4.139 0.141 RESID 9 (Q): H 8.338 8.338 8.455 -0.117 RESID 10 (K): N 123.679 123.679 115.819 7.860 RESID 10 (K): HA 4.199 4.199 4.133 0.066 RESID 10 (K): H 8.258 8.258 7.627 0.631 RESID 11 (S): N 115.557 115.557 117.565 -2.008 RESID 11 (S): HA 4.534 4.534 4.448 0.086 RESID 11 (S): H 7.659 7.659 7.902 -0.243 RESID 12 (Y): N 122.532 122.532 126.664 -4.132 RESID 12 (Y): HA 4.220 4.220 4.271 -0.051 RESID 12 (Y): H 8.585 8.585 8.666 -0.081 RESID 13 (V): N 123.674 123.674 125.326 -1.652 RESID 13 (V): HA 4.801 4.801 4.908 -0.107 RESID 13 (V): H 8.253 8.253 8.378 -0.125 RESID 14 (C): N 131.181 131.181 129.430 1.751 RESID 14 (C): HA 5.078 5.078 5.118 -0.040 RESID 14 (C): H 9.362 9.362 9.287 0.075 RESID 15 (P): HA 2.458 2.458 4.335 -1.877 RESID 16 (N): N 119.946 119.946 115.582 4.364 RESID 16 (N): HA 4.889 4.889 4.704 0.185 RESID 16 (N): H 9.104 9.104 8.570 0.534 RESID 17 (C): N 117.298 117.298 116.492 0.806 RESID 17 (C): HA 5.136 5.136 4.690 0.446 RESID 17 (C): H 8.202 8.202 8.067 0.135 RESID 18 (G): N 113.723 113.723 109.710 4.013 RESID 18 (G): H 8.092 8.092 8.602 -0.510 RESID 19 (K): N 124.529 124.529 120.885 3.644 RESID 19 (K): HA 3.963 3.963 4.329 -0.366 RESID 19 (K): H 8.396 8.396 7.680 0.716 RESID 20 (I): N 122.902 122.902 126.232 -3.330 RESID 20 (I): HA 4.619 4.619 5.112 -0.493 RESID 20 (I): H 7.793 7.793 8.171 -0.378 RESID 21 (F): N 126.244 126.244 128.207 -1.963 RESID 21 (F): HA 4.760 4.760 4.940 -0.180 RESID 21 (F): H 9.361 9.361 9.361 -0.000 RESID 22 (R): N 125.051 125.051 120.645 4.406 RESID 22 (R): HA 4.407 4.407 4.439 -0.032 RESID 22 (R): H 9.016 9.016 8.587 0.429 RESID 23 (W): N 118.871 118.871 117.190 1.681 RESID 23 (W): HA 5.328 5.328 4.985 0.343 RESID 23 (W): H 7.986 7.986 7.577 0.409 RESID 24 (R): N 130.190 130.190 123.485 6.705 RESID 24 (R): HA 3.041 3.041 3.461 -0.420 RESID 24 (R): H 9.358 9.358 9.001 0.357 RESID 25 (V): N 115.735 115.735 118.426 -2.691 RESID 25 (V): HA 3.802 3.802 3.785 0.017 RESID 25 (V): H 8.598 8.598 8.223 0.375 RESID 26 (N): N 119.272 119.272 117.608 1.664 RESID 26 (N): HA 4.613 4.613 4.470 0.143 RESID 26 (N): H 6.907 6.907 8.387 -1.480 RESID 27 (F): N 124.971 124.971 122.881 2.090 RESID 27 (F): HA 3.013 3.013 3.129 -0.116 RESID 27 (F): H 7.487 7.487 7.451 0.036 RESID 28 (I): N 119.280 119.280 118.446 0.834 RESID 28 (I): HA 3.277 3.277 3.412 -0.135 RESID 28 (I): H 8.458 8.458 8.490 -0.032 RESID 29 (R): N 119.668 119.668 120.257 -0.589 RESID 29 (R): HA 3.900 3.900 3.814 0.086 RESID 29 (R): H 7.577 7.577 7.647 -0.070 RESID 30 (H): N 120.050 120.050 119.222 0.828 RESID 30 (H): HA 4.258 4.258 4.294 -0.036 RESID 30 (H): H 7.620 7.620 7.664 -0.044 RESID 31 (L): N 120.143 120.143 117.245 2.898 RESID 31 (L): HA 3.773 3.773 3.750 0.023 RESID 31 (L): H 8.005 8.005 7.861 0.144 RESID 32 (R): N 118.157 118.157 116.821 1.336 RESID 32 (R): HA 4.066 4.066 4.074 -0.008 RESID 32 (R): H 7.975 7.975 7.885 0.090 RESID 33 (S): N 115.082 115.082 111.693 3.389 RESID 33 (S): HA 4.327 4.327 4.463 -0.136 RESID 33 (S): H 7.754 7.754 7.561 0.193 RESID 34 (R): N 121.862 121.862 117.695 4.167 RESID 34 (R): HA 4.190 4.190 3.563 0.627 RESID 34 (R): H 7.558 7.558 8.168 -0.610 RESID 35 (R): N 121.550 121.550 121.383 0.167 RESID 35 (R): HA 4.284 4.284 4.445 -0.161 RESID 35 (R): H 8.030 8.030 7.951 0.079 RESID 36 (E): N 122.012 122.012 125.238 -3.226 RESID 36 (E): HA 4.318 4.318 4.339 -0.021 RESID 36 (E): H 8.274 8.274 8.894 -0.620 RESID 37 (Q): N 121.601 121.601 118.451 3.150 RESID 37 (Q): HA 4.269 4.269 4.560 -0.291 RESID 37 (Q): H 8.238 8.238 8.043 0.195 RESID 38 (K): N 124.607 124.607 123.441 1.166 RESID 38 (K): HA 4.595 4.595 4.513 0.082 RESID 38 (K): H 8.348 8.348 8.641 -0.293 RESID 39 (P): HA 4.416 4.416 4.321 0.095 RESID 40 (H): N 120.882 120.882 118.529 2.353 RESID 40 (H): HA 4.639 4.639 4.642 -0.003 RESID 40 (H): H 8.565 8.565 8.094 0.471 N HA C CA CB H RESID 6 (Q): 5.855 0.303 ----- ----- ----- 0.443 RESID 7 (T): 0.890 0.310 ----- ----- ----- 0.039 RESID 8 (S): 6.193 0.425 ----- ----- ----- 0.077 RESID 9 (Q): 3.474 0.141 ----- ----- ----- -0.117 RESID 10 (K): 7.860 0.066 ----- ----- ----- 0.631 RESID 11 (S): -2.008 0.086 ----- ----- ----- -0.243 RESID 12 (Y): -4.132 -0.051 ----- ----- ----- -0.081 RESID 13 (V): -1.652 -0.107 ----- ----- ----- -0.125 RESID 14 (C): 1.751 -0.040 ----- ----- ----- 0.075 RESID 15 (P): ----- -1.877 ----- ----- ----- ----- RESID 16 (N): 4.364 0.185 ----- ----- ----- 0.534 RESID 17 (C): 0.806 0.446 ----- ----- ----- 0.135 RESID 18 (G): 4.013 ----- ----- ----- ----- -0.510 RESID 19 (K): 3.644 -0.366 ----- ----- ----- 0.716 RESID 20 (I): -3.330 -0.493 ----- ----- ----- -0.378 RESID 21 (F): -1.963 -0.180 ----- ----- ----- -0.000 RESID 22 (R): 4.406 -0.032 ----- ----- ----- 0.429 RESID 23 (W): 1.681 0.343 ----- ----- ----- 0.409 RESID 24 (R): 6.705 -0.420 ----- ----- ----- 0.357 RESID 25 (V): -2.691 0.017 ----- ----- ----- 0.375 RESID 26 (N): 1.664 0.143 ----- ----- ----- -1.480 RESID 27 (F): 2.090 -0.116 ----- ----- ----- 0.036 RESID 28 (I): 0.834 -0.135 ----- ----- ----- -0.032 RESID 29 (R): -0.589 0.086 ----- ----- ----- -0.070 RESID 30 (H): 0.828 -0.036 ----- ----- ----- -0.044 RESID 31 (L): 2.898 0.023 ----- ----- ----- 0.144 RESID 32 (R): 1.336 -0.008 ----- ----- ----- 0.090 RESID 33 (S): 3.389 -0.136 ----- ----- ----- 0.193 RESID 34 (R): 4.167 0.627 ----- ----- ----- -0.610 RESID 35 (R): 0.167 -0.161 ----- ----- ----- 0.079 RESID 36 (E): -3.226 -0.021 ----- ----- ----- -0.620 RESID 37 (Q): 3.150 -0.291 ----- ----- ----- 0.195 RESID 38 (K): 1.166 0.082 ----- ----- ----- -0.293 RESID 39 (P): ----- 0.095 ----- ----- ----- ----- RESID 40 (H): 2.353 -0.003 ----- ----- ----- 0.471 DATA CS_STAT_INFO N RMS: 3.596 ppm Count: 34 Average Difference: -1.862 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 37 Average Difference: -0.005 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 34 Average Difference: -0.018 +/- 0.424 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 120.660 1.952 RESID 5 (V): HA 4.134 4.134 4.105 0.029 RESID 5 (V): H 8.326 8.326 7.885 0.441 RESID 6 (Q): N 125.548 125.548 125.478 0.070 RESID 6 (Q): HA 4.454 4.454 4.543 -0.089 RESID 6 (Q): H 8.635 8.635 8.562 0.073 RESID 7 (T): N 116.430 116.430 117.663 -1.233 RESID 7 (T): HA 4.394 4.394 4.540 -0.146 RESID 7 (T): H 8.307 8.307 8.524 -0.217 RESID 8 (S): N 118.551 118.551 118.911 -0.360 RESID 8 (S): HA 4.467 4.467 4.478 -0.011 RESID 8 (S): H 8.345 8.345 8.089 0.256 RESID 9 (Q): N 123.019 123.019 125.230 -2.211 RESID 9 (Q): HA 4.280 4.280 4.085 0.195 RESID 9 (Q): H 8.338 8.338 8.589 -0.251 RESID 10 (K): N 123.679 123.679 116.614 7.065 RESID 10 (K): HA 4.199 4.199 4.217 -0.018 RESID 10 (K): H 8.258 8.258 7.892 0.366 RESID 11 (S): N 115.557 115.557 114.246 1.311 RESID 11 (S): HA 4.534 4.534 4.753 -0.219 RESID 11 (S): H 7.659 7.659 7.330 0.329 RESID 12 (Y): N 122.532 122.532 124.289 -1.757 RESID 12 (Y): HA 4.220 4.220 4.367 -0.147 RESID 12 (Y): H 8.585 8.585 8.963 -0.378 RESID 13 (V): N 123.674 123.674 124.347 -0.673 RESID 13 (V): HA 4.801 4.801 5.224 -0.423 RESID 13 (V): H 8.253 8.253 8.331 -0.078 RESID 14 (C): N 131.181 131.181 129.160 2.021 RESID 14 (C): HA 5.078 5.078 5.067 0.011 RESID 14 (C): H 9.362 9.362 9.233 0.129 RESID 15 (P): HA 2.458 2.458 4.359 -1.901 RESID 16 (N): N 119.946 119.946 114.070 5.876 RESID 16 (N): HA 4.889 4.889 4.692 0.197 RESID 16 (N): H 9.104 9.104 8.200 0.904 RESID 17 (C): N 117.298 117.298 115.665 1.633 RESID 17 (C): HA 5.136 5.136 4.920 0.216 RESID 17 (C): H 8.202 8.202 7.805 0.397 RESID 18 (G): N 113.723 113.723 109.385 4.338 RESID 18 (G): H 8.092 8.092 8.703 -0.611 RESID 19 (K): N 124.529 124.529 120.999 3.530 RESID 19 (K): HA 3.963 3.963 4.341 -0.378 RESID 19 (K): H 8.396 8.396 7.850 0.546 RESID 20 (I): N 122.902 122.902 121.490 1.412 RESID 20 (I): HA 4.619 4.619 5.386 -0.767 RESID 20 (I): H 7.793 7.793 7.862 -0.069 RESID 21 (F): N 126.244 126.244 125.254 0.990 RESID 21 (F): HA 4.760 4.760 4.962 -0.202 RESID 21 (F): H 9.361 9.361 9.122 0.239 RESID 22 (R): N 125.051 125.051 121.944 3.107 RESID 22 (R): HA 4.407 4.407 4.569 -0.162 RESID 22 (R): H 9.016 9.016 8.746 0.270 RESID 23 (W): N 118.871 118.871 117.449 1.422 RESID 23 (W): HA 5.328 5.328 4.983 0.345 RESID 23 (W): H 7.986 7.986 7.931 0.055 RESID 24 (R): N 130.190 130.190 123.234 6.956 RESID 24 (R): HA 3.041 3.041 3.499 -0.458 RESID 24 (R): H 9.358 9.358 8.977 0.381 RESID 25 (V): N 115.735 115.735 117.320 -1.585 RESID 25 (V): HA 3.802 3.802 3.752 0.050 RESID 25 (V): H 8.598 8.598 8.247 0.351 RESID 26 (N): N 119.272 119.272 117.908 1.364 RESID 26 (N): HA 4.613 4.613 4.482 0.131 RESID 26 (N): H 6.907 6.907 8.431 -1.524 RESID 27 (F): N 124.971 124.971 122.857 2.114 RESID 27 (F): HA 3.013 3.013 3.188 -0.175 RESID 27 (F): H 7.487 7.487 7.432 0.055 RESID 28 (I): N 119.280 119.280 118.345 0.935 RESID 28 (I): HA 3.277 3.277 3.394 -0.117 RESID 28 (I): H 8.458 8.458 8.546 -0.088 RESID 29 (R): N 119.668 119.668 120.408 -0.740 RESID 29 (R): HA 3.900 3.900 3.830 0.070 RESID 29 (R): H 7.577 7.577 7.842 -0.265 RESID 30 (H): N 120.050 120.050 118.891 1.159 RESID 30 (H): HA 4.258 4.258 4.322 -0.064 RESID 30 (H): H 7.620 7.620 7.916 -0.296 RESID 31 (L): N 120.143 120.143 117.978 2.165 RESID 31 (L): HA 3.773 3.773 3.808 -0.035 RESID 31 (L): H 8.005 8.005 7.852 0.153 RESID 32 (R): N 118.157 118.157 117.776 0.381 RESID 32 (R): HA 4.066 4.066 4.021 0.045 RESID 32 (R): H 7.975 7.975 7.898 0.077 RESID 33 (S): N 115.082 115.082 113.436 1.646 RESID 33 (S): HA 4.327 4.327 4.271 0.056 RESID 33 (S): H 7.754 7.754 7.414 0.340 RESID 34 (R): N 121.862 121.862 119.994 1.868 RESID 34 (R): HA 4.190 4.190 4.512 -0.322 RESID 34 (R): H 7.558 7.558 7.298 0.260 RESID 35 (R): N 121.550 121.550 124.664 -3.114 RESID 35 (R): HA 4.284 4.284 4.245 0.039 RESID 35 (R): H 8.030 8.030 8.462 -0.432 RESID 36 (E): N 122.012 122.012 118.080 3.932 RESID 36 (E): HA 4.318 4.318 4.230 0.088 RESID 36 (E): H 8.274 8.274 7.577 0.697 RESID 37 (Q): N 121.601 121.601 119.673 1.928 RESID 37 (Q): HA 4.269 4.269 4.285 -0.016 RESID 37 (Q): H 8.238 8.238 7.713 0.525 RESID 38 (K): N 124.607 124.607 122.526 2.081 RESID 38 (K): HA 4.595 4.595 4.506 0.089 RESID 38 (K): H 8.348 8.348 8.571 -0.223 RESID 39 (P): HA 4.416 4.416 4.435 -0.019 RESID 40 (H): N 120.882 120.882 119.424 1.458 RESID 40 (H): HA 4.639 4.639 4.420 0.219 RESID 40 (H): H 8.565 8.565 8.637 -0.072 N HA C CA CB H RESID 6 (Q): 0.070 -0.089 ----- ----- ----- 0.073 RESID 7 (T): -1.233 -0.146 ----- ----- ----- -0.217 RESID 8 (S): -0.360 -0.011 ----- ----- ----- 0.256 RESID 9 (Q): -2.211 0.195 ----- ----- ----- -0.251 RESID 10 (K): 7.065 -0.018 ----- ----- ----- 0.366 RESID 11 (S): 1.311 -0.219 ----- ----- ----- 0.329 RESID 12 (Y): -1.757 -0.147 ----- ----- ----- -0.378 RESID 13 (V): -0.673 -0.423 ----- ----- ----- -0.078 RESID 14 (C): 2.021 0.011 ----- ----- ----- 0.129 RESID 15 (P): ----- -1.901 ----- ----- ----- ----- RESID 16 (N): 5.876 0.197 ----- ----- ----- 0.904 RESID 17 (C): 1.633 0.216 ----- ----- ----- 0.397 RESID 18 (G): 4.338 ----- ----- ----- ----- -0.611 RESID 19 (K): 3.530 -0.378 ----- ----- ----- 0.546 RESID 20 (I): 1.412 -0.767 ----- ----- ----- -0.069 RESID 21 (F): 0.990 -0.202 ----- ----- ----- 0.239 RESID 22 (R): 3.107 -0.162 ----- ----- ----- 0.270 RESID 23 (W): 1.422 0.345 ----- ----- ----- 0.055 RESID 24 (R): 6.956 -0.458 ----- ----- ----- 0.381 RESID 25 (V): -1.585 0.050 ----- ----- ----- 0.351 RESID 26 (N): 1.364 0.131 ----- ----- ----- -1.524 RESID 27 (F): 2.114 -0.175 ----- ----- ----- 0.055 RESID 28 (I): 0.935 -0.117 ----- ----- ----- -0.088 RESID 29 (R): -0.740 0.070 ----- ----- ----- -0.265 RESID 30 (H): 1.159 -0.064 ----- ----- ----- -0.296 RESID 31 (L): 2.165 -0.035 ----- ----- ----- 0.153 RESID 32 (R): 0.381 0.045 ----- ----- ----- 0.077 RESID 33 (S): 1.646 0.056 ----- ----- ----- 0.340 RESID 34 (R): 1.868 -0.322 ----- ----- ----- 0.260 RESID 35 (R): -3.114 0.039 ----- ----- ----- -0.432 RESID 36 (E): 3.932 0.088 ----- ----- ----- 0.697 RESID 37 (Q): 1.928 -0.016 ----- ----- ----- 0.525 RESID 38 (K): 2.081 0.089 ----- ----- ----- -0.223 RESID 39 (P): ----- -0.019 ----- ----- ----- ----- RESID 40 (H): 1.458 0.219 ----- ----- ----- -0.072 DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 34 Average Difference: -1.501 +/- 2.351 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 37 Average Difference: 0.085 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 34 Average Difference: -0.069 +/- 0.440 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 121.470 1.142 RESID 5 (V): HA 4.134 4.134 3.968 0.166 RESID 5 (V): H 8.326 8.326 7.552 0.774 RESID 6 (Q): N 125.548 125.548 128.176 -2.628 RESID 6 (Q): HA 4.454 4.454 4.215 0.239 RESID 6 (Q): H 8.635 8.635 8.704 -0.069 RESID 7 (T): N 116.430 116.430 118.082 -1.652 RESID 7 (T): HA 4.394 4.394 4.467 -0.073 RESID 7 (T): H 8.307 8.307 7.833 0.474 RESID 8 (S): N 118.551 118.551 119.544 -0.993 RESID 8 (S): HA 4.467 4.467 4.568 -0.101 RESID 8 (S): H 8.345 8.345 8.811 -0.466 RESID 9 (Q): N 123.019 123.019 120.930 2.089 RESID 9 (Q): HA 4.280 4.280 4.113 0.167 RESID 9 (Q): H 8.338 8.338 7.345 0.993 RESID 10 (K): N 123.679 123.679 117.435 6.244 RESID 10 (K): HA 4.199 4.199 4.102 0.097 RESID 10 (K): H 8.258 8.258 7.668 0.590 RESID 11 (S): N 115.557 115.557 115.668 -0.111 RESID 11 (S): HA 4.534 4.534 4.420 0.114 RESID 11 (S): H 7.659 7.659 7.474 0.185 RESID 12 (Y): N 122.532 122.532 120.706 1.826 RESID 12 (Y): HA 4.220 4.220 4.371 -0.151 RESID 12 (Y): H 8.585 8.585 7.007 1.578 RESID 13 (V): N 123.674 123.674 124.191 -0.517 RESID 13 (V): HA 4.801 4.801 5.011 -0.210 RESID 13 (V): H 8.253 8.253 8.436 -0.183 RESID 14 (C): N 131.181 131.181 129.106 2.075 RESID 14 (C): HA 5.078 5.078 5.048 0.030 RESID 14 (C): H 9.362 9.362 9.258 0.104 RESID 15 (P): HA 2.458 2.458 4.390 -1.932 RESID 16 (N): N 119.946 119.946 115.921 4.025 RESID 16 (N): HA 4.889 4.889 4.690 0.199 RESID 16 (N): H 9.104 9.104 8.305 0.799 RESID 17 (C): N 117.298 117.298 116.657 0.641 RESID 17 (C): HA 5.136 5.136 4.825 0.311 RESID 17 (C): H 8.202 8.202 7.825 0.377 RESID 18 (G): N 113.723 113.723 109.650 4.073 RESID 18 (G): H 8.092 8.092 8.618 -0.526 RESID 19 (K): N 124.529 124.529 120.874 3.655 RESID 19 (K): HA 3.963 3.963 4.447 -0.484 RESID 19 (K): H 8.396 8.396 7.652 0.744 RESID 20 (I): N 122.902 122.902 125.945 -3.043 RESID 20 (I): HA 4.619 4.619 5.110 -0.491 RESID 20 (I): H 7.793 7.793 8.331 -0.538 RESID 21 (F): N 126.244 126.244 127.040 -0.796 RESID 21 (F): HA 4.760 4.760 4.873 -0.113 RESID 21 (F): H 9.361 9.361 9.198 0.163 RESID 22 (R): N 125.051 125.051 122.131 2.920 RESID 22 (R): HA 4.407 4.407 4.078 0.329 RESID 22 (R): H 9.016 9.016 8.648 0.368 RESID 23 (W): N 118.871 118.871 116.928 1.943 RESID 23 (W): HA 5.328 5.328 4.947 0.381 RESID 23 (W): H 7.986 7.986 7.779 0.207 RESID 24 (R): N 130.190 130.190 122.042 8.148 RESID 24 (R): HA 3.041 3.041 3.693 -0.652 RESID 24 (R): H 9.358 9.358 8.931 0.427 RESID 25 (V): N 115.735 115.735 118.149 -2.414 RESID 25 (V): HA 3.802 3.802 3.737 0.065 RESID 25 (V): H 8.598 8.598 8.301 0.297 RESID 26 (N): N 119.272 119.272 117.819 1.453 RESID 26 (N): HA 4.613 4.613 4.468 0.145 RESID 26 (N): H 6.907 6.907 8.427 -1.520 RESID 27 (F): N 124.971 124.971 122.799 2.172 RESID 27 (F): HA 3.013 3.013 3.362 -0.349 RESID 27 (F): H 7.487 7.487 7.425 0.062 RESID 28 (I): N 119.280 119.280 118.189 1.091 RESID 28 (I): HA 3.277 3.277 3.485 -0.208 RESID 28 (I): H 8.458 8.458 8.661 -0.203 RESID 29 (R): N 119.668 119.668 120.319 -0.651 RESID 29 (R): HA 3.900 3.900 3.864 0.036 RESID 29 (R): H 7.577 7.577 7.631 -0.054 RESID 30 (H): N 120.050 120.050 118.376 1.674 RESID 30 (H): HA 4.258 4.258 4.299 -0.041 RESID 30 (H): H 7.620 7.620 7.966 -0.346 RESID 31 (L): N 120.143 120.143 119.845 0.298 RESID 31 (L): HA 3.773 3.773 3.893 -0.120 RESID 31 (L): H 8.005 8.005 8.201 -0.196 RESID 32 (R): N 118.157 118.157 119.123 -0.966 RESID 32 (R): HA 4.066 4.066 3.999 0.067 RESID 32 (R): H 7.975 7.975 7.593 0.382 RESID 33 (S): N 115.082 115.082 113.948 1.134 RESID 33 (S): HA 4.327 4.327 4.490 -0.163 RESID 33 (S): H 7.754 7.754 7.413 0.341 RESID 34 (R): N 121.862 121.862 121.774 0.088 RESID 34 (R): HA 4.190 4.190 4.160 0.030 RESID 34 (R): H 7.558 7.558 7.461 0.097 RESID 35 (R): N 121.550 121.550 119.141 2.409 RESID 35 (R): HA 4.284 4.284 4.137 0.147 RESID 35 (R): H 8.030 8.030 7.401 0.629 RESID 36 (E): N 122.012 122.012 118.667 3.345 RESID 36 (E): HA 4.318 4.318 4.449 -0.131 RESID 36 (E): H 8.274 8.274 7.613 0.661 RESID 37 (Q): N 121.601 121.601 119.327 2.274 RESID 37 (Q): HA 4.269 4.269 4.345 -0.076 RESID 37 (Q): H 8.238 8.238 7.632 0.606 RESID 38 (K): N 124.607 124.607 120.292 4.315 RESID 38 (K): HA 4.595 4.595 4.770 -0.175 RESID 38 (K): H 8.348 8.348 8.248 0.100 RESID 39 (P): HA 4.416 4.416 4.282 0.134 RESID 40 (H): N 120.882 120.882 114.805 6.077 RESID 40 (H): HA 4.639 4.639 4.543 0.096 RESID 40 (H): H 8.565 8.565 7.843 0.722 N HA C CA CB H RESID 6 (Q): -2.628 0.239 ----- ----- ----- -0.069 RESID 7 (T): -1.652 -0.073 ----- ----- ----- 0.474 RESID 8 (S): -0.993 -0.101 ----- ----- ----- -0.466 RESID 9 (Q): 2.089 0.167 ----- ----- ----- 0.993 RESID 10 (K): 6.244 0.097 ----- ----- ----- 0.590 RESID 11 (S): -0.111 0.114 ----- ----- ----- 0.185 RESID 12 (Y): 1.826 -0.151 ----- ----- ----- 1.578 RESID 13 (V): -0.517 -0.210 ----- ----- ----- -0.183 RESID 14 (C): 2.075 0.030 ----- ----- ----- 0.104 RESID 15 (P): ----- -1.932 ----- ----- ----- ----- RESID 16 (N): 4.025 0.199 ----- ----- ----- 0.799 RESID 17 (C): 0.641 0.311 ----- ----- ----- 0.377 RESID 18 (G): 4.073 ----- ----- ----- ----- -0.526 RESID 19 (K): 3.655 -0.484 ----- ----- ----- 0.744 RESID 20 (I): -3.043 -0.491 ----- ----- ----- -0.538 RESID 21 (F): -0.796 -0.113 ----- ----- ----- 0.163 RESID 22 (R): 2.920 0.329 ----- ----- ----- 0.368 RESID 23 (W): 1.943 0.381 ----- ----- ----- 0.207 RESID 24 (R): 8.148 -0.652 ----- ----- ----- 0.427 RESID 25 (V): -2.414 0.065 ----- ----- ----- 0.297 RESID 26 (N): 1.453 0.145 ----- ----- ----- -1.520 RESID 27 (F): 2.172 -0.349 ----- ----- ----- 0.062 RESID 28 (I): 1.091 -0.208 ----- ----- ----- -0.203 RESID 29 (R): -0.651 0.036 ----- ----- ----- -0.054 RESID 30 (H): 1.674 -0.041 ----- ----- ----- -0.346 RESID 31 (L): 0.298 -0.120 ----- ----- ----- -0.196 RESID 32 (R): -0.966 0.067 ----- ----- ----- 0.382 RESID 33 (S): 1.134 -0.163 ----- ----- ----- 0.341 RESID 34 (R): 0.088 0.030 ----- ----- ----- 0.097 RESID 35 (R): 2.409 0.147 ----- ----- ----- 0.629 RESID 36 (E): 3.345 -0.131 ----- ----- ----- 0.661 RESID 37 (Q): 2.274 -0.076 ----- ----- ----- 0.606 RESID 38 (K): 4.315 -0.175 ----- ----- ----- 0.100 RESID 39 (P): ----- 0.134 ----- ----- ----- ----- RESID 40 (H): 6.077 0.096 ----- ----- ----- 0.722 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 34 Average Difference: -1.510 +/- 2.570 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 37 Average Difference: 0.057 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 34 Average Difference: -0.223 +/- 0.555 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 126.196 -3.584 RESID 5 (V): HA 4.134 4.134 4.024 0.110 RESID 5 (V): H 8.326 8.326 8.704 -0.378 RESID 6 (Q): N 125.548 125.548 129.081 -3.533 RESID 6 (Q): HA 4.454 4.454 4.338 0.116 RESID 6 (Q): H 8.635 8.635 8.718 -0.083 RESID 7 (T): N 116.430 116.430 115.572 0.858 RESID 7 (T): HA 4.394 4.394 4.354 0.040 RESID 7 (T): H 8.307 8.307 7.649 0.658 RESID 8 (S): N 118.551 118.551 118.568 -0.017 RESID 8 (S): HA 4.467 4.467 4.681 -0.214 RESID 8 (S): H 8.345 8.345 8.560 -0.215 RESID 9 (Q): N 123.019 123.019 119.019 4.000 RESID 9 (Q): HA 4.280 4.280 4.367 -0.087 RESID 9 (Q): H 8.338 8.338 7.913 0.425 RESID 10 (K): N 123.679 123.679 124.380 -0.701 RESID 10 (K): HA 4.199 4.199 3.889 0.310 RESID 10 (K): H 8.258 8.258 7.708 0.550 RESID 11 (S): N 115.557 115.557 116.727 -1.170 RESID 11 (S): HA 4.534 4.534 4.720 -0.186 RESID 11 (S): H 7.659 7.659 7.582 0.077 RESID 12 (Y): N 122.532 122.532 124.031 -1.499 RESID 12 (Y): HA 4.220 4.220 4.201 0.019 RESID 12 (Y): H 8.585 8.585 8.913 -0.328 RESID 13 (V): N 123.674 123.674 124.757 -1.083 RESID 13 (V): HA 4.801 4.801 5.210 -0.409 RESID 13 (V): H 8.253 8.253 8.400 -0.147 RESID 14 (C): N 131.181 131.181 129.430 1.751 RESID 14 (C): HA 5.078 5.078 5.011 0.067 RESID 14 (C): H 9.362 9.362 9.340 0.022 RESID 15 (P): HA 2.458 2.458 4.379 -1.921 RESID 16 (N): N 119.946 119.946 115.665 4.281 RESID 16 (N): HA 4.889 4.889 4.681 0.208 RESID 16 (N): H 9.104 9.104 8.512 0.592 RESID 17 (C): N 117.298 117.298 115.596 1.702 RESID 17 (C): HA 5.136 5.136 4.899 0.237 RESID 17 (C): H 8.202 8.202 7.806 0.396 RESID 18 (G): N 113.723 113.723 108.789 4.934 RESID 18 (G): H 8.092 8.092 8.642 -0.550 RESID 19 (K): N 124.529 124.529 120.809 3.720 RESID 19 (K): HA 3.963 3.963 4.353 -0.390 RESID 19 (K): H 8.396 8.396 7.645 0.751 RESID 20 (I): N 122.902 122.902 125.545 -2.643 RESID 20 (I): HA 4.619 4.619 5.000 -0.381 RESID 20 (I): H 7.793 7.793 8.197 -0.404 RESID 21 (F): N 126.244 126.244 127.360 -1.116 RESID 21 (F): HA 4.760 4.760 4.957 -0.197 RESID 21 (F): H 9.361 9.361 9.282 0.079 RESID 22 (R): N 125.051 125.051 120.809 4.242 RESID 22 (R): HA 4.407 4.407 4.496 -0.089 RESID 22 (R): H 9.016 9.016 8.589 0.427 RESID 23 (W): N 118.871 118.871 117.199 1.672 RESID 23 (W): HA 5.328 5.328 4.870 0.458 RESID 23 (W): H 7.986 7.986 7.543 0.443 RESID 24 (R): N 130.190 130.190 123.242 6.948 RESID 24 (R): HA 3.041 3.041 3.662 -0.621 RESID 24 (R): H 9.358 9.358 8.806 0.552 RESID 25 (V): N 115.735 115.735 118.205 -2.470 RESID 25 (V): HA 3.802 3.802 3.773 0.029 RESID 25 (V): H 8.598 8.598 8.232 0.366 RESID 26 (N): N 119.272 119.272 117.620 1.652 RESID 26 (N): HA 4.613 4.613 4.465 0.148 RESID 26 (N): H 6.907 6.907 8.435 -1.528 RESID 27 (F): N 124.971 124.971 122.912 2.059 RESID 27 (F): HA 3.013 3.013 3.112 -0.099 RESID 27 (F): H 7.487 7.487 7.352 0.135 RESID 28 (I): N 119.280 119.280 118.068 1.212 RESID 28 (I): HA 3.277 3.277 3.390 -0.113 RESID 28 (I): H 8.458 8.458 8.538 -0.080 RESID 29 (R): N 119.668 119.668 119.885 -0.217 RESID 29 (R): HA 3.900 3.900 3.877 0.023 RESID 29 (R): H 7.577 7.577 7.521 0.056 RESID 30 (H): N 120.050 120.050 118.434 1.616 RESID 30 (H): HA 4.258 4.258 4.360 -0.102 RESID 30 (H): H 7.620 7.620 7.865 -0.245 RESID 31 (L): N 120.143 120.143 119.029 1.114 RESID 31 (L): HA 3.773 3.773 3.767 0.006 RESID 31 (L): H 8.005 8.005 7.876 0.129 RESID 32 (R): N 118.157 118.157 116.466 1.691 RESID 32 (R): HA 4.066 4.066 4.049 0.017 RESID 32 (R): H 7.975 7.975 7.235 0.740 RESID 33 (S): N 115.082 115.082 114.727 0.355 RESID 33 (S): HA 4.327 4.327 5.012 -0.685 RESID 33 (S): H 7.754 7.754 7.772 -0.018 RESID 34 (R): N 121.862 121.862 122.332 -0.470 RESID 34 (R): HA 4.190 4.190 4.441 -0.251 RESID 34 (R): H 7.558 7.558 7.508 0.050 RESID 35 (R): N 121.550 121.550 117.925 3.625 RESID 35 (R): HA 4.284 4.284 4.519 -0.235 RESID 35 (R): H 8.030 8.030 8.392 -0.362 RESID 36 (E): N 122.012 122.012 120.818 1.194 RESID 36 (E): HA 4.318 4.318 4.240 0.078 RESID 36 (E): H 8.274 8.274 8.711 -0.437 RESID 37 (Q): N 121.601 121.601 118.167 3.434 RESID 37 (Q): HA 4.269 4.269 4.529 -0.260 RESID 37 (Q): H 8.238 8.238 8.144 0.094 RESID 38 (K): N 124.607 124.607 121.658 2.949 RESID 38 (K): HA 4.595 4.595 4.723 -0.128 RESID 38 (K): H 8.348 8.348 7.935 0.413 RESID 39 (P): HA 4.416 4.416 4.330 0.086 RESID 40 (H): N 120.882 120.882 124.257 -3.375 RESID 40 (H): HA 4.639 4.639 4.759 -0.120 RESID 40 (H): H 8.565 8.565 8.702 -0.137 N HA C CA CB H RESID 6 (Q): -3.533 0.116 ----- ----- ----- -0.083 RESID 7 (T): 0.858 0.040 ----- ----- ----- 0.658 RESID 8 (S): -0.017 -0.214 ----- ----- ----- -0.215 RESID 9 (Q): 4.000 -0.087 ----- ----- ----- 0.425 RESID 10 (K): -0.701 0.310 ----- ----- ----- 0.550 RESID 11 (S): -1.170 -0.186 ----- ----- ----- 0.077 RESID 12 (Y): -1.499 0.019 ----- ----- ----- -0.328 RESID 13 (V): -1.083 -0.409 ----- ----- ----- -0.147 RESID 14 (C): 1.751 0.067 ----- ----- ----- 0.022 RESID 15 (P): ----- -1.921 ----- ----- ----- ----- RESID 16 (N): 4.281 0.208 ----- ----- ----- 0.592 RESID 17 (C): 1.702 0.237 ----- ----- ----- 0.396 RESID 18 (G): 4.934 ----- ----- ----- ----- -0.550 RESID 19 (K): 3.720 -0.390 ----- ----- ----- 0.751 RESID 20 (I): -2.643 -0.381 ----- ----- ----- -0.404 RESID 21 (F): -1.116 -0.197 ----- ----- ----- 0.079 RESID 22 (R): 4.242 -0.089 ----- ----- ----- 0.427 RESID 23 (W): 1.672 0.458 ----- ----- ----- 0.443 RESID 24 (R): 6.948 -0.621 ----- ----- ----- 0.552 RESID 25 (V): -2.470 0.029 ----- ----- ----- 0.366 RESID 26 (N): 1.652 0.148 ----- ----- ----- -1.528 RESID 27 (F): 2.059 -0.099 ----- ----- ----- 0.135 RESID 28 (I): 1.212 -0.113 ----- ----- ----- -0.080 RESID 29 (R): -0.217 0.023 ----- ----- ----- 0.056 RESID 30 (H): 1.616 -0.102 ----- ----- ----- -0.245 RESID 31 (L): 1.114 0.006 ----- ----- ----- 0.129 RESID 32 (R): 1.691 0.017 ----- ----- ----- 0.740 RESID 33 (S): 0.355 -0.685 ----- ----- ----- -0.018 RESID 34 (R): -0.470 -0.251 ----- ----- ----- 0.050 RESID 35 (R): 3.625 -0.235 ----- ----- ----- -0.362 RESID 36 (E): 1.194 0.078 ----- ----- ----- -0.437 RESID 37 (Q): 3.434 -0.260 ----- ----- ----- 0.094 RESID 38 (K): 2.949 -0.128 ----- ----- ----- 0.413 RESID 39 (P): ----- 0.086 ----- ----- ----- ----- RESID 40 (H): -3.375 -0.120 ----- ----- ----- -0.137 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 34 Average Difference: -0.974 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 37 Average Difference: 0.102 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 34 Average Difference: -0.060 +/- 0.460 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 121.874 0.738 RESID 5 (V): HA 4.134 4.134 4.028 0.106 RESID 5 (V): H 8.326 8.326 7.944 0.382 RESID 6 (Q): N 125.548 125.548 128.359 -2.811 RESID 6 (Q): HA 4.454 4.454 4.272 0.182 RESID 6 (Q): H 8.635 8.635 8.696 -0.061 RESID 7 (T): N 116.430 116.430 118.451 -2.021 RESID 7 (T): HA 4.394 4.394 4.400 -0.006 RESID 7 (T): H 8.307 8.307 7.946 0.361 RESID 8 (S): N 118.551 118.551 120.356 -1.805 RESID 8 (S): HA 4.467 4.467 4.598 -0.131 RESID 8 (S): H 8.345 8.345 8.886 -0.541 RESID 9 (Q): N 123.019 123.019 125.389 -2.370 RESID 9 (Q): HA 4.280 4.280 4.404 -0.124 RESID 9 (Q): H 8.338 8.338 7.938 0.400 RESID 10 (K): N 123.679 123.679 121.364 2.315 RESID 10 (K): HA 4.199 4.199 4.392 -0.193 RESID 10 (K): H 8.258 8.258 8.125 0.133 RESID 11 (S): N 115.557 115.557 116.292 -0.735 RESID 11 (S): HA 4.534 4.534 4.374 0.160 RESID 11 (S): H 7.659 7.659 7.659 -0.000 RESID 12 (Y): N 122.532 122.532 121.575 0.957 RESID 12 (Y): HA 4.220 4.220 4.309 -0.089 RESID 12 (Y): H 8.585 8.585 7.084 1.501 RESID 13 (V): N 123.674 123.674 124.700 -1.026 RESID 13 (V): HA 4.801 4.801 5.094 -0.293 RESID 13 (V): H 8.253 8.253 8.339 -0.086 RESID 14 (C): N 131.181 131.181 128.854 2.327 RESID 14 (C): HA 5.078 5.078 5.043 0.035 RESID 14 (C): H 9.362 9.362 9.281 0.081 RESID 15 (P): HA 2.458 2.458 4.365 -1.907 RESID 16 (N): N 119.946 119.946 115.115 4.831 RESID 16 (N): HA 4.889 4.889 4.700 0.189 RESID 16 (N): H 9.104 9.104 8.261 0.844 RESID 17 (C): N 117.298 117.298 116.665 0.633 RESID 17 (C): HA 5.136 5.136 4.827 0.309 RESID 17 (C): H 8.202 8.202 7.833 0.369 RESID 18 (G): N 113.723 113.723 109.535 4.188 RESID 18 (G): H 8.092 8.092 8.686 -0.594 RESID 19 (K): N 124.529 124.529 120.594 3.935 RESID 19 (K): HA 3.963 3.963 4.396 -0.433 RESID 19 (K): H 8.396 8.396 7.712 0.684 RESID 20 (I): N 122.902 122.902 125.968 -3.066 RESID 20 (I): HA 4.619 4.619 5.151 -0.532 RESID 20 (I): H 7.793 7.793 8.228 -0.435 RESID 21 (F): N 126.244 126.244 127.458 -1.214 RESID 21 (F): HA 4.760 4.760 4.887 -0.127 RESID 21 (F): H 9.361 9.361 9.257 0.104 RESID 22 (R): N 125.051 125.051 122.632 2.419 RESID 22 (R): HA 4.407 4.407 4.207 0.200 RESID 22 (R): H 9.016 9.016 8.677 0.339 RESID 23 (W): N 118.871 118.871 118.130 0.741 RESID 23 (W): HA 5.328 5.328 4.807 0.521 RESID 23 (W): H 7.986 7.986 7.853 0.133 RESID 24 (R): N 130.190 130.190 122.451 7.739 RESID 24 (R): HA 3.041 3.041 3.714 -0.673 RESID 24 (R): H 9.358 9.358 8.880 0.478 RESID 25 (V): N 115.735 115.735 119.085 -3.350 RESID 25 (V): HA 3.802 3.802 3.800 0.002 RESID 25 (V): H 8.598 8.598 8.296 0.302 RESID 26 (N): N 119.272 119.272 117.936 1.336 RESID 26 (N): HA 4.613 4.613 4.510 0.103 RESID 26 (N): H 6.907 6.907 8.417 -1.510 RESID 27 (F): N 124.971 124.971 123.091 1.880 RESID 27 (F): HA 3.013 3.013 3.275 -0.262 RESID 27 (F): H 7.487 7.487 7.421 0.066 RESID 28 (I): N 119.280 119.280 118.076 1.204 RESID 28 (I): HA 3.277 3.277 3.451 -0.174 RESID 28 (I): H 8.458 8.458 8.583 -0.125 RESID 29 (R): N 119.668 119.668 120.026 -0.358 RESID 29 (R): HA 3.900 3.900 3.884 0.016 RESID 29 (R): H 7.577 7.577 7.477 0.100 RESID 30 (H): N 120.050 120.050 118.886 1.164 RESID 30 (H): HA 4.258 4.258 4.249 0.009 RESID 30 (H): H 7.620 7.620 7.987 -0.367 RESID 31 (L): N 120.143 120.143 119.659 0.484 RESID 31 (L): HA 3.773 3.773 3.856 -0.083 RESID 31 (L): H 8.005 8.005 8.149 -0.144 RESID 32 (R): N 118.157 118.157 119.552 -1.395 RESID 32 (R): HA 4.066 4.066 3.978 0.088 RESID 32 (R): H 7.975 7.975 7.772 0.203 RESID 33 (S): N 115.082 115.082 113.379 1.703 RESID 33 (S): HA 4.327 4.327 4.474 -0.147 RESID 33 (S): H 7.754 7.754 7.560 0.194 RESID 34 (R): N 121.862 121.862 121.754 0.108 RESID 34 (R): HA 4.190 4.190 4.014 0.176 RESID 34 (R): H 7.558 7.558 7.393 0.165 RESID 35 (R): N 121.550 121.550 117.921 3.629 RESID 35 (R): HA 4.284 4.284 4.183 0.101 RESID 35 (R): H 8.030 8.030 7.422 0.608 RESID 36 (E): N 122.012 122.012 118.709 3.303 RESID 36 (E): HA 4.318 4.318 4.417 -0.099 RESID 36 (E): H 8.274 8.274 7.621 0.653 RESID 37 (Q): N 121.601 121.601 118.811 2.790 RESID 37 (Q): HA 4.269 4.269 4.462 -0.193 RESID 37 (Q): H 8.238 8.238 7.466 0.772 RESID 38 (K): N 124.607 124.607 120.794 3.813 RESID 38 (K): HA 4.595 4.595 4.701 -0.106 RESID 38 (K): H 8.348 8.348 8.348 -0.000 RESID 39 (P): HA 4.416 4.416 4.259 0.157 RESID 40 (H): N 120.882 120.882 113.353 7.529 RESID 40 (H): HA 4.639 4.639 4.535 0.104 RESID 40 (H): H 8.565 8.565 7.982 0.583 N HA C CA CB H RESID 6 (Q): -2.811 0.182 ----- ----- ----- -0.061 RESID 7 (T): -2.021 -0.006 ----- ----- ----- 0.361 RESID 8 (S): -1.805 -0.131 ----- ----- ----- -0.541 RESID 9 (Q): -2.370 -0.124 ----- ----- ----- 0.400 RESID 10 (K): 2.315 -0.193 ----- ----- ----- 0.133 RESID 11 (S): -0.735 0.160 ----- ----- ----- -0.000 RESID 12 (Y): 0.957 -0.089 ----- ----- ----- 1.501 RESID 13 (V): -1.026 -0.293 ----- ----- ----- -0.086 RESID 14 (C): 2.327 0.035 ----- ----- ----- 0.081 RESID 15 (P): ----- -1.907 ----- ----- ----- ----- RESID 16 (N): 4.831 0.189 ----- ----- ----- 0.844 RESID 17 (C): 0.633 0.309 ----- ----- ----- 0.369 RESID 18 (G): 4.188 ----- ----- ----- ----- -0.594 RESID 19 (K): 3.935 -0.433 ----- ----- ----- 0.684 RESID 20 (I): -3.066 -0.532 ----- ----- ----- -0.435 RESID 21 (F): -1.214 -0.127 ----- ----- ----- 0.104 RESID 22 (R): 2.419 0.200 ----- ----- ----- 0.339 RESID 23 (W): 0.741 0.521 ----- ----- ----- 0.133 RESID 24 (R): 7.739 -0.673 ----- ----- ----- 0.478 RESID 25 (V): -3.350 0.002 ----- ----- ----- 0.302 RESID 26 (N): 1.336 0.103 ----- ----- ----- -1.510 RESID 27 (F): 1.880 -0.262 ----- ----- ----- 0.066 RESID 28 (I): 1.204 -0.174 ----- ----- ----- -0.125 RESID 29 (R): -0.358 0.016 ----- ----- ----- 0.100 RESID 30 (H): 1.164 0.009 ----- ----- ----- -0.367 RESID 31 (L): 0.484 -0.083 ----- ----- ----- -0.144 RESID 32 (R): -1.395 0.088 ----- ----- ----- 0.203 RESID 33 (S): 1.703 -0.147 ----- ----- ----- 0.194 RESID 34 (R): 0.108 0.176 ----- ----- ----- 0.165 RESID 35 (R): 3.629 0.101 ----- ----- ----- 0.608 RESID 36 (E): 3.303 -0.099 ----- ----- ----- 0.653 RESID 37 (Q): 2.790 -0.193 ----- ----- ----- 0.772 RESID 38 (K): 3.813 -0.106 ----- ----- ----- -0.000 RESID 39 (P): ----- 0.157 ----- ----- ----- ----- RESID 40 (H): 7.529 0.104 ----- ----- ----- 0.583 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 34 Average Difference: -1.165 +/- 2.753 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 37 Average Difference: 0.068 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 34 Average Difference: -0.164 +/- 0.514 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 118.809 3.803 RESID 5 (V): HA 4.134 4.134 4.405 -0.271 RESID 5 (V): H 8.326 8.326 8.289 0.037 RESID 6 (Q): N 125.548 125.548 123.188 2.360 RESID 6 (Q): HA 4.454 4.454 4.573 -0.119 RESID 6 (Q): H 8.635 8.635 8.701 -0.066 RESID 7 (T): N 116.430 116.430 112.188 4.242 RESID 7 (T): HA 4.394 4.394 4.447 -0.053 RESID 7 (T): H 8.307 8.307 7.455 0.852 RESID 8 (S): N 118.551 118.551 121.742 -3.191 RESID 8 (S): HA 4.467 4.467 4.269 0.198 RESID 8 (S): H 8.345 8.345 8.791 -0.446 RESID 9 (Q): N 123.019 123.019 117.440 5.579 RESID 9 (Q): HA 4.280 4.280 4.335 -0.055 RESID 9 (Q): H 8.338 8.338 8.524 -0.186 RESID 10 (K): N 123.679 123.679 121.674 2.005 RESID 10 (K): HA 4.199 4.199 4.445 -0.246 RESID 10 (K): H 8.258 8.258 7.976 0.282 RESID 11 (S): N 115.557 115.557 117.831 -2.274 RESID 11 (S): HA 4.534 4.534 4.904 -0.370 RESID 11 (S): H 7.659 7.659 8.267 -0.608 RESID 12 (Y): N 122.532 122.532 124.360 -1.828 RESID 12 (Y): HA 4.220 4.220 4.281 -0.061 RESID 12 (Y): H 8.585 8.585 9.206 -0.621 RESID 13 (V): N 123.674 123.674 125.339 -1.665 RESID 13 (V): HA 4.801 4.801 4.756 0.045 RESID 13 (V): H 8.253 8.253 8.325 -0.072 RESID 14 (C): N 131.181 131.181 129.345 1.836 RESID 14 (C): HA 5.078 5.078 5.117 -0.039 RESID 14 (C): H 9.362 9.362 9.368 -0.006 RESID 15 (P): HA 2.458 2.458 4.399 -1.941 RESID 16 (N): N 119.946 119.946 115.988 3.958 RESID 16 (N): HA 4.889 4.889 4.797 0.092 RESID 16 (N): H 9.104 9.104 8.031 1.073 RESID 17 (C): N 117.298 117.298 116.091 1.207 RESID 17 (C): HA 5.136 5.136 4.776 0.360 RESID 17 (C): H 8.202 8.202 7.726 0.476 RESID 18 (G): N 113.723 113.723 109.790 3.933 RESID 18 (G): H 8.092 8.092 8.670 -0.578 RESID 19 (K): N 124.529 124.529 121.481 3.048 RESID 19 (K): HA 3.963 3.963 4.370 -0.407 RESID 19 (K): H 8.396 8.396 7.804 0.592 RESID 20 (I): N 122.902 122.902 122.421 0.481 RESID 20 (I): HA 4.619 4.619 5.533 -0.914 RESID 20 (I): H 7.793 7.793 7.985 -0.192 RESID 21 (F): N 126.244 126.244 125.149 1.095 RESID 21 (F): HA 4.760 4.760 5.004 -0.244 RESID 21 (F): H 9.361 9.361 9.096 0.265 RESID 22 (R): N 125.051 125.051 122.310 2.741 RESID 22 (R): HA 4.407 4.407 4.402 0.005 RESID 22 (R): H 9.016 9.016 8.826 0.190 RESID 23 (W): N 118.871 118.871 117.464 1.407 RESID 23 (W): HA 5.328 5.328 4.851 0.477 RESID 23 (W): H 7.986 7.986 7.849 0.137 RESID 24 (R): N 130.190 130.190 123.244 6.946 RESID 24 (R): HA 3.041 3.041 3.455 -0.414 RESID 24 (R): H 9.358 9.358 8.766 0.592 RESID 25 (V): N 115.735 115.735 118.045 -2.310 RESID 25 (V): HA 3.802 3.802 3.827 -0.025 RESID 25 (V): H 8.598 8.598 8.252 0.346 RESID 26 (N): N 119.272 119.272 117.632 1.640 RESID 26 (N): HA 4.613 4.613 4.440 0.173 RESID 26 (N): H 6.907 6.907 8.429 -1.522 RESID 27 (F): N 124.971 124.971 122.350 2.621 RESID 27 (F): HA 3.013 3.013 3.420 -0.407 RESID 27 (F): H 7.487 7.487 7.185 0.302 RESID 28 (I): N 119.280 119.280 118.604 0.676 RESID 28 (I): HA 3.277 3.277 3.438 -0.161 RESID 28 (I): H 8.458 8.458 8.245 0.213 RESID 29 (R): N 119.668 119.668 120.354 -0.686 RESID 29 (R): HA 3.900 3.900 3.753 0.147 RESID 29 (R): H 7.577 7.577 7.586 -0.009 RESID 30 (H): N 120.050 120.050 119.018 1.032 RESID 30 (H): HA 4.258 4.258 4.246 0.012 RESID 30 (H): H 7.620 7.620 7.533 0.087 RESID 31 (L): N 120.143 120.143 117.100 3.043 RESID 31 (L): HA 3.773 3.773 3.910 -0.137 RESID 31 (L): H 8.005 8.005 7.720 0.285 RESID 32 (R): N 118.157 118.157 120.734 -2.577 RESID 32 (R): HA 4.066 4.066 4.000 0.066 RESID 32 (R): H 7.975 7.975 7.916 0.059 RESID 33 (S): N 115.082 115.082 116.013 -0.931 RESID 33 (S): HA 4.327 4.327 4.374 -0.047 RESID 33 (S): H 7.754 7.754 7.649 0.105 RESID 34 (R): N 121.862 121.862 120.538 1.324 RESID 34 (R): HA 4.190 4.190 3.989 0.201 RESID 34 (R): H 7.558 7.558 7.390 0.168 RESID 35 (R): N 121.550 121.550 122.084 -0.534 RESID 35 (R): HA 4.284 4.284 3.970 0.314 RESID 35 (R): H 8.030 8.030 8.897 -0.867 RESID 36 (E): N 122.012 122.012 119.122 2.890 RESID 36 (E): HA 4.318 4.318 4.111 0.207 RESID 36 (E): H 8.274 8.274 8.559 -0.285 RESID 37 (Q): N 121.601 121.601 114.082 7.519 RESID 37 (Q): HA 4.269 4.269 4.022 0.247 RESID 37 (Q): H 8.238 8.238 8.330 -0.092 RESID 38 (K): N 124.607 124.607 120.152 4.455 RESID 38 (K): HA 4.595 4.595 4.560 0.035 RESID 38 (K): H 8.348 8.348 8.560 -0.212 RESID 39 (P): HA 4.416 4.416 4.404 0.012 RESID 40 (H): N 120.882 120.882 118.835 2.047 RESID 40 (H): HA 4.639 4.639 4.759 -0.120 RESID 40 (H): H 8.565 8.565 8.071 0.494 N HA C CA CB H RESID 6 (Q): 2.360 -0.119 ----- ----- ----- -0.066 RESID 7 (T): 4.242 -0.053 ----- ----- ----- 0.852 RESID 8 (S): -3.191 0.198 ----- ----- ----- -0.446 RESID 9 (Q): 5.579 -0.055 ----- ----- ----- -0.186 RESID 10 (K): 2.005 -0.246 ----- ----- ----- 0.282 RESID 11 (S): -2.274 -0.370 ----- ----- ----- -0.608 RESID 12 (Y): -1.828 -0.061 ----- ----- ----- -0.621 RESID 13 (V): -1.665 0.045 ----- ----- ----- -0.072 RESID 14 (C): 1.836 -0.039 ----- ----- ----- -0.006 RESID 15 (P): ----- -1.941 ----- ----- ----- ----- RESID 16 (N): 3.958 0.092 ----- ----- ----- 1.073 RESID 17 (C): 1.207 0.360 ----- ----- ----- 0.476 RESID 18 (G): 3.933 ----- ----- ----- ----- -0.578 RESID 19 (K): 3.048 -0.407 ----- ----- ----- 0.592 RESID 20 (I): 0.481 -0.914 ----- ----- ----- -0.192 RESID 21 (F): 1.095 -0.244 ----- ----- ----- 0.265 RESID 22 (R): 2.741 0.005 ----- ----- ----- 0.190 RESID 23 (W): 1.407 0.477 ----- ----- ----- 0.137 RESID 24 (R): 6.946 -0.414 ----- ----- ----- 0.592 RESID 25 (V): -2.310 -0.025 ----- ----- ----- 0.346 RESID 26 (N): 1.640 0.173 ----- ----- ----- -1.522 RESID 27 (F): 2.621 -0.407 ----- ----- ----- 0.302 RESID 28 (I): 0.676 -0.161 ----- ----- ----- 0.213 RESID 29 (R): -0.686 0.147 ----- ----- ----- -0.009 RESID 30 (H): 1.032 0.012 ----- ----- ----- 0.087 RESID 31 (L): 3.043 -0.137 ----- ----- ----- 0.285 RESID 32 (R): -2.577 0.066 ----- ----- ----- 0.059 RESID 33 (S): -0.931 -0.047 ----- ----- ----- 0.105 RESID 34 (R): 1.324 0.201 ----- ----- ----- 0.168 RESID 35 (R): -0.534 0.314 ----- ----- ----- -0.867 RESID 36 (E): 2.890 0.207 ----- ----- ----- -0.285 RESID 37 (Q): 7.519 0.247 ----- ----- ----- -0.092 RESID 38 (K): 4.455 0.035 ----- ----- ----- -0.212 RESID 39 (P): ----- 0.012 ----- ----- ----- ----- RESID 40 (H): 2.047 -0.120 ----- ----- ----- 0.494 DATA CS_STAT_INFO N RMS: 3.085 ppm Count: 34 Average Difference: -1.644 +/- 2.650 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 37 Average Difference: 0.075 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 34 Average Difference: -0.023 +/- 0.498 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 124.885 -2.273 RESID 5 (V): HA 4.134 4.134 3.809 0.325 RESID 5 (V): H 8.326 8.326 8.573 -0.247 RESID 6 (Q): N 125.548 125.548 124.610 0.938 RESID 6 (Q): HA 4.454 4.454 3.956 0.498 RESID 6 (Q): H 8.635 8.635 8.608 0.027 RESID 7 (T): N 116.430 116.430 118.497 -2.067 RESID 7 (T): HA 4.394 4.394 4.169 0.225 RESID 7 (T): H 8.307 8.307 8.490 -0.183 RESID 8 (S): N 118.551 118.551 118.462 0.089 RESID 8 (S): HA 4.467 4.467 3.970 0.497 RESID 8 (S): H 8.345 8.345 8.593 -0.248 RESID 9 (Q): N 123.019 123.019 119.993 3.026 RESID 9 (Q): HA 4.280 4.280 4.209 0.071 RESID 9 (Q): H 8.338 8.338 8.223 0.115 RESID 10 (K): N 123.679 123.679 120.603 3.076 RESID 10 (K): HA 4.199 4.199 4.345 -0.146 RESID 10 (K): H 8.258 8.258 7.825 0.433 RESID 11 (S): N 115.557 115.557 115.123 0.434 RESID 11 (S): HA 4.534 4.534 4.940 -0.406 RESID 11 (S): H 7.659 7.659 7.899 -0.240 RESID 12 (Y): N 122.532 122.532 124.706 -2.174 RESID 12 (Y): HA 4.220 4.220 4.421 -0.201 RESID 12 (Y): H 8.585 8.585 9.148 -0.563 RESID 13 (V): N 123.674 123.674 125.135 -1.461 RESID 13 (V): HA 4.801 4.801 5.109 -0.308 RESID 13 (V): H 8.253 8.253 8.348 -0.095 RESID 14 (C): N 131.181 131.181 129.590 1.591 RESID 14 (C): HA 5.078 5.078 5.094 -0.016 RESID 14 (C): H 9.362 9.362 9.302 0.060 RESID 15 (P): HA 2.458 2.458 4.399 -1.941 RESID 16 (N): N 119.946 119.946 115.386 4.560 RESID 16 (N): HA 4.889 4.889 4.691 0.198 RESID 16 (N): H 9.104 9.104 8.240 0.864 RESID 17 (C): N 117.298 117.298 115.683 1.615 RESID 17 (C): HA 5.136 5.136 4.899 0.237 RESID 17 (C): H 8.202 8.202 7.736 0.466 RESID 18 (G): N 113.723 113.723 109.498 4.225 RESID 18 (G): H 8.092 8.092 8.679 -0.587 RESID 19 (K): N 124.529 124.529 120.365 4.164 RESID 19 (K): HA 3.963 3.963 4.412 -0.450 RESID 19 (K): H 8.396 8.396 7.654 0.742 RESID 20 (I): N 122.902 122.902 125.693 -2.791 RESID 20 (I): HA 4.619 4.619 4.879 -0.260 RESID 20 (I): H 7.793 7.793 8.185 -0.392 RESID 21 (F): N 126.244 126.244 127.831 -1.587 RESID 21 (F): HA 4.760 4.760 4.828 -0.068 RESID 21 (F): H 9.361 9.361 9.319 0.042 RESID 22 (R): N 125.051 125.051 122.325 2.726 RESID 22 (R): HA 4.407 4.407 4.324 0.083 RESID 22 (R): H 9.016 9.016 8.781 0.235 RESID 23 (W): N 118.871 118.871 118.175 0.696 RESID 23 (W): HA 5.328 5.328 4.944 0.384 RESID 23 (W): H 7.986 7.986 7.990 -0.004 RESID 24 (R): N 130.190 130.190 123.533 6.657 RESID 24 (R): HA 3.041 3.041 3.542 -0.501 RESID 24 (R): H 9.358 9.358 8.963 0.395 RESID 25 (V): N 115.735 115.735 117.860 -2.125 RESID 25 (V): HA 3.802 3.802 3.832 -0.030 RESID 25 (V): H 8.598 8.598 8.325 0.273 RESID 26 (N): N 119.272 119.272 117.837 1.435 RESID 26 (N): HA 4.613 4.613 4.478 0.135 RESID 26 (N): H 6.907 6.907 8.454 -1.547 RESID 27 (F): N 124.971 124.971 122.591 2.380 RESID 27 (F): HA 3.013 3.013 3.414 -0.401 RESID 27 (F): H 7.487 7.487 7.314 0.173 RESID 28 (I): N 119.280 119.280 118.661 0.619 RESID 28 (I): HA 3.277 3.277 3.438 -0.161 RESID 28 (I): H 8.458 8.458 8.401 0.057 RESID 29 (R): N 119.668 119.668 120.371 -0.703 RESID 29 (R): HA 3.900 3.900 3.787 0.113 RESID 29 (R): H 7.577 7.577 7.942 -0.365 RESID 30 (H): N 120.050 120.050 119.109 0.941 RESID 30 (H): HA 4.258 4.258 4.293 -0.035 RESID 30 (H): H 7.620 7.620 7.789 -0.169 RESID 31 (L): N 120.143 120.143 118.187 1.956 RESID 31 (L): HA 3.773 3.773 3.896 -0.123 RESID 31 (L): H 8.005 8.005 7.829 0.176 RESID 32 (R): N 118.157 118.157 118.419 -0.262 RESID 32 (R): HA 4.066 4.066 4.025 0.041 RESID 32 (R): H 7.975 7.975 8.158 -0.183 RESID 33 (S): N 115.082 115.082 113.137 1.945 RESID 33 (S): HA 4.327 4.327 4.429 -0.102 RESID 33 (S): H 7.754 7.754 7.672 0.082 RESID 34 (R): N 121.862 121.862 117.077 4.785 RESID 34 (R): HA 4.190 4.190 3.727 0.463 RESID 34 (R): H 7.558 7.558 7.845 -0.287 RESID 35 (R): N 121.550 121.550 119.493 2.057 RESID 35 (R): HA 4.284 4.284 4.361 -0.077 RESID 35 (R): H 8.030 8.030 8.293 -0.263 RESID 36 (E): N 122.012 122.012 119.166 2.846 RESID 36 (E): HA 4.318 4.318 4.101 0.217 RESID 36 (E): H 8.274 8.274 8.632 -0.358 RESID 37 (Q): N 121.601 121.601 114.870 6.731 RESID 37 (Q): HA 4.269 4.269 4.395 -0.126 RESID 37 (Q): H 8.238 8.238 7.854 0.384 RESID 38 (K): N 124.607 124.607 124.849 -0.242 RESID 38 (K): HA 4.595 4.595 4.209 0.386 RESID 38 (K): H 8.348 8.348 8.690 -0.342 RESID 39 (P): HA 4.416 4.416 4.522 -0.106 RESID 40 (H): N 120.882 120.882 110.122 10.760 RESID 40 (H): HA 4.639 4.639 4.594 0.045 RESID 40 (H): H 8.565 8.565 7.848 0.717 N HA C CA CB H RESID 6 (Q): 0.938 0.498 ----- ----- ----- 0.027 RESID 7 (T): -2.067 0.225 ----- ----- ----- -0.183 RESID 8 (S): 0.089 0.497 ----- ----- ----- -0.248 RESID 9 (Q): 3.026 0.071 ----- ----- ----- 0.115 RESID 10 (K): 3.076 -0.146 ----- ----- ----- 0.433 RESID 11 (S): 0.434 -0.406 ----- ----- ----- -0.240 RESID 12 (Y): -2.174 -0.201 ----- ----- ----- -0.563 RESID 13 (V): -1.461 -0.308 ----- ----- ----- -0.095 RESID 14 (C): 1.591 -0.016 ----- ----- ----- 0.060 RESID 15 (P): ----- -1.941 ----- ----- ----- ----- RESID 16 (N): 4.560 0.198 ----- ----- ----- 0.864 RESID 17 (C): 1.615 0.237 ----- ----- ----- 0.466 RESID 18 (G): 4.225 ----- ----- ----- ----- -0.587 RESID 19 (K): 4.164 -0.450 ----- ----- ----- 0.742 RESID 20 (I): -2.791 -0.260 ----- ----- ----- -0.392 RESID 21 (F): -1.587 -0.068 ----- ----- ----- 0.042 RESID 22 (R): 2.726 0.083 ----- ----- ----- 0.235 RESID 23 (W): 0.696 0.384 ----- ----- ----- -0.004 RESID 24 (R): 6.657 -0.501 ----- ----- ----- 0.395 RESID 25 (V): -2.125 -0.030 ----- ----- ----- 0.273 RESID 26 (N): 1.435 0.135 ----- ----- ----- -1.547 RESID 27 (F): 2.380 -0.401 ----- ----- ----- 0.173 RESID 28 (I): 0.619 -0.161 ----- ----- ----- 0.057 RESID 29 (R): -0.703 0.113 ----- ----- ----- -0.365 RESID 30 (H): 0.941 -0.035 ----- ----- ----- -0.169 RESID 31 (L): 1.956 -0.123 ----- ----- ----- 0.176 RESID 32 (R): -0.262 0.041 ----- ----- ----- -0.183 RESID 33 (S): 1.945 -0.102 ----- ----- ----- 0.082 RESID 34 (R): 4.785 0.463 ----- ----- ----- -0.287 RESID 35 (R): 2.057 -0.077 ----- ----- ----- -0.263 RESID 36 (E): 2.846 0.217 ----- ----- ----- -0.358 RESID 37 (Q): 6.731 -0.126 ----- ----- ----- 0.384 RESID 38 (K): -0.242 0.386 ----- ----- ----- -0.342 RESID 39 (P): ----- -0.106 ----- ----- ----- ----- RESID 40 (H): 10.760 0.045 ----- ----- ----- 0.717 DATA CS_STAT_INFO N RMS: 3.333 ppm Count: 34 Average Difference: -1.605 +/- 2.965 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 37 Average Difference: 0.021 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 34 Average Difference: 0.024 +/- 0.452 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 124.497 -1.885 RESID 5 (V): HA 4.134 4.134 3.715 0.419 RESID 5 (V): H 8.326 8.326 8.835 -0.509 RESID 6 (Q): N 125.548 125.548 117.650 7.898 RESID 6 (Q): HA 4.454 4.454 4.321 0.133 RESID 6 (Q): H 8.635 8.635 8.329 0.306 RESID 7 (T): N 116.430 116.430 113.507 2.923 RESID 7 (T): HA 4.394 4.394 4.137 0.257 RESID 7 (T): H 8.307 8.307 7.729 0.578 RESID 8 (S): N 118.551 118.551 114.529 4.022 RESID 8 (S): HA 4.467 4.467 4.589 -0.122 RESID 8 (S): H 8.345 8.345 8.490 -0.145 RESID 9 (Q): N 123.019 123.019 118.227 4.792 RESID 9 (Q): HA 4.280 4.280 4.658 -0.378 RESID 9 (Q): H 8.338 8.338 7.979 0.359 RESID 10 (K): N 123.679 123.679 119.915 3.764 RESID 10 (K): HA 4.199 4.199 3.886 0.313 RESID 10 (K): H 8.258 8.258 7.179 1.079 RESID 11 (S): N 115.557 115.557 114.162 1.395 RESID 11 (S): HA 4.534 4.534 3.961 0.573 RESID 11 (S): H 7.659 7.659 8.233 -0.574 RESID 12 (Y): N 122.532 122.532 119.472 3.060 RESID 12 (Y): HA 4.220 4.220 4.146 0.074 RESID 12 (Y): H 8.585 8.585 7.884 0.701 RESID 13 (V): N 123.674 123.674 124.429 -0.755 RESID 13 (V): HA 4.801 4.801 4.928 -0.127 RESID 13 (V): H 8.253 8.253 8.168 0.085 RESID 14 (C): N 131.181 131.181 129.511 1.670 RESID 14 (C): HA 5.078 5.078 5.077 0.001 RESID 14 (C): H 9.362 9.362 9.372 -0.010 RESID 15 (P): HA 2.458 2.458 4.441 -1.983 RESID 16 (N): N 119.946 119.946 116.773 3.173 RESID 16 (N): HA 4.889 4.889 4.673 0.216 RESID 16 (N): H 9.104 9.104 8.132 0.972 RESID 17 (C): N 117.298 117.298 116.138 1.160 RESID 17 (C): HA 5.136 5.136 4.817 0.319 RESID 17 (C): H 8.202 8.202 7.881 0.321 RESID 18 (G): N 113.723 113.723 109.293 4.430 RESID 18 (G): H 8.092 8.092 8.573 -0.481 RESID 19 (K): N 124.529 124.529 120.467 4.062 RESID 19 (K): HA 3.963 3.963 4.455 -0.492 RESID 19 (K): H 8.396 8.396 7.781 0.615 RESID 20 (I): N 122.902 122.902 123.951 -1.049 RESID 20 (I): HA 4.619 4.619 5.051 -0.432 RESID 20 (I): H 7.793 7.793 8.186 -0.393 RESID 21 (F): N 126.244 126.244 126.283 -0.039 RESID 21 (F): HA 4.760 4.760 4.926 -0.166 RESID 21 (F): H 9.361 9.361 9.155 0.206 RESID 22 (R): N 125.051 125.051 122.444 2.607 RESID 22 (R): HA 4.407 4.407 4.235 0.172 RESID 22 (R): H 9.016 9.016 8.753 0.263 RESID 23 (W): N 118.871 118.871 118.440 0.431 RESID 23 (W): HA 5.328 5.328 4.939 0.389 RESID 23 (W): H 7.986 7.986 7.865 0.121 RESID 24 (R): N 130.190 130.190 122.525 7.665 RESID 24 (R): HA 3.041 3.041 3.336 -0.295 RESID 24 (R): H 9.358 9.358 9.053 0.305 RESID 25 (V): N 115.735 115.735 115.301 0.434 RESID 25 (V): HA 3.802 3.802 3.686 0.116 RESID 25 (V): H 8.598 8.598 8.152 0.446 RESID 26 (N): N 119.272 119.272 117.444 1.828 RESID 26 (N): HA 4.613 4.613 4.492 0.121 RESID 26 (N): H 6.907 6.907 8.660 -1.753 RESID 27 (F): N 124.971 124.971 122.018 2.953 RESID 27 (F): HA 3.013 3.013 3.290 -0.277 RESID 27 (F): H 7.487 7.487 7.154 0.333 RESID 28 (I): N 119.280 119.280 119.115 0.165 RESID 28 (I): HA 3.277 3.277 3.394 -0.117 RESID 28 (I): H 8.458 8.458 8.311 0.147 RESID 29 (R): N 119.668 119.668 120.157 -0.489 RESID 29 (R): HA 3.900 3.900 3.809 0.091 RESID 29 (R): H 7.577 7.577 8.251 -0.674 RESID 30 (H): N 120.050 120.050 119.589 0.461 RESID 30 (H): HA 4.258 4.258 4.271 -0.013 RESID 30 (H): H 7.620 7.620 7.703 -0.083 RESID 31 (L): N 120.143 120.143 118.722 1.421 RESID 31 (L): HA 3.773 3.773 3.816 -0.043 RESID 31 (L): H 8.005 8.005 7.826 0.179 RESID 32 (R): N 118.157 118.157 119.337 -1.180 RESID 32 (R): HA 4.066 4.066 3.954 0.112 RESID 32 (R): H 7.975 7.975 8.474 -0.499 RESID 33 (S): N 115.082 115.082 114.104 0.978 RESID 33 (S): HA 4.327 4.327 4.224 0.103 RESID 33 (S): H 7.754 7.754 8.311 -0.557 RESID 34 (R): N 121.862 121.862 119.462 2.400 RESID 34 (R): HA 4.190 4.190 4.160 0.030 RESID 34 (R): H 7.558 7.558 7.347 0.211 RESID 35 (R): N 121.550 121.550 119.983 1.567 RESID 35 (R): HA 4.284 4.284 3.956 0.328 RESID 35 (R): H 8.030 8.030 7.838 0.193 RESID 36 (E): N 122.012 122.012 124.169 -2.157 RESID 36 (E): HA 4.318 4.318 4.327 -0.009 RESID 36 (E): H 8.274 8.274 8.620 -0.346 RESID 37 (Q): N 121.601 121.601 119.807 1.794 RESID 37 (Q): HA 4.269 4.269 4.679 -0.410 RESID 37 (Q): H 8.238 8.238 7.815 0.423 RESID 38 (K): N 124.607 124.607 122.455 2.152 RESID 38 (K): HA 4.595 4.595 4.642 -0.047 RESID 38 (K): H 8.348 8.348 8.543 -0.195 RESID 39 (P): HA 4.416 4.416 4.274 0.142 RESID 40 (H): N 120.882 120.882 113.765 7.117 RESID 40 (H): HA 4.639 4.639 4.559 0.080 RESID 40 (H): H 8.565 8.565 8.037 0.528 N HA C CA CB H RESID 6 (Q): 7.898 0.133 ----- ----- ----- 0.306 RESID 7 (T): 2.923 0.257 ----- ----- ----- 0.578 RESID 8 (S): 4.022 -0.122 ----- ----- ----- -0.145 RESID 9 (Q): 4.792 -0.378 ----- ----- ----- 0.359 RESID 10 (K): 3.764 0.313 ----- ----- ----- 1.079 RESID 11 (S): 1.395 0.573 ----- ----- ----- -0.574 RESID 12 (Y): 3.060 0.074 ----- ----- ----- 0.701 RESID 13 (V): -0.755 -0.127 ----- ----- ----- 0.085 RESID 14 (C): 1.670 0.001 ----- ----- ----- -0.010 RESID 15 (P): ----- -1.983 ----- ----- ----- ----- RESID 16 (N): 3.173 0.216 ----- ----- ----- 0.972 RESID 17 (C): 1.160 0.319 ----- ----- ----- 0.321 RESID 18 (G): 4.430 ----- ----- ----- ----- -0.481 RESID 19 (K): 4.062 -0.492 ----- ----- ----- 0.615 RESID 20 (I): -1.049 -0.432 ----- ----- ----- -0.393 RESID 21 (F): -0.039 -0.166 ----- ----- ----- 0.206 RESID 22 (R): 2.607 0.172 ----- ----- ----- 0.263 RESID 23 (W): 0.431 0.389 ----- ----- ----- 0.121 RESID 24 (R): 7.665 -0.295 ----- ----- ----- 0.305 RESID 25 (V): 0.434 0.116 ----- ----- ----- 0.446 RESID 26 (N): 1.828 0.121 ----- ----- ----- -1.753 RESID 27 (F): 2.953 -0.277 ----- ----- ----- 0.333 RESID 28 (I): 0.165 -0.117 ----- ----- ----- 0.147 RESID 29 (R): -0.489 0.091 ----- ----- ----- -0.674 RESID 30 (H): 0.461 -0.013 ----- ----- ----- -0.083 RESID 31 (L): 1.421 -0.043 ----- ----- ----- 0.179 RESID 32 (R): -1.180 0.112 ----- ----- ----- -0.499 RESID 33 (S): 0.978 0.103 ----- ----- ----- -0.557 RESID 34 (R): 2.400 0.030 ----- ----- ----- 0.211 RESID 35 (R): 1.567 0.328 ----- ----- ----- 0.193 RESID 36 (E): -2.157 -0.009 ----- ----- ----- -0.346 RESID 37 (Q): 1.794 -0.410 ----- ----- ----- 0.423 RESID 38 (K): 2.152 -0.047 ----- ----- ----- -0.195 RESID 39 (P): ----- 0.142 ----- ----- ----- ----- RESID 40 (H): 7.117 0.080 ----- ----- ----- 0.528 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 34 Average Difference: -2.023 +/- 2.500 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 37 Average Difference: 0.009 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 34 Average Difference: -0.063 +/- 0.547 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 119.714 2.898 RESID 5 (V): HA 4.134 4.134 3.721 0.413 RESID 5 (V): H 8.326 8.326 7.997 0.329 RESID 6 (Q): N 125.548 125.548 120.902 4.646 RESID 6 (Q): HA 4.454 4.454 4.815 -0.361 RESID 6 (Q): H 8.635 8.635 8.057 0.578 RESID 7 (T): N 116.430 116.430 116.201 0.229 RESID 7 (T): HA 4.394 4.394 4.317 0.077 RESID 7 (T): H 8.307 8.307 8.273 0.034 RESID 8 (S): N 118.551 118.551 117.164 1.387 RESID 8 (S): HA 4.467 4.467 3.980 0.487 RESID 8 (S): H 8.345 8.345 7.940 0.405 RESID 9 (Q): N 123.019 123.019 125.487 -2.468 RESID 9 (Q): HA 4.280 4.280 4.076 0.204 RESID 9 (Q): H 8.338 8.338 8.763 -0.425 RESID 10 (K): N 123.679 123.679 120.299 3.380 RESID 10 (K): HA 4.199 4.199 3.586 0.613 RESID 10 (K): H 8.258 8.258 8.275 -0.017 RESID 11 (S): N 115.557 115.557 113.666 1.891 RESID 11 (S): HA 4.534 4.534 4.750 -0.216 RESID 11 (S): H 7.659 7.659 7.149 0.510 RESID 12 (Y): N 122.532 122.532 123.998 -1.466 RESID 12 (Y): HA 4.220 4.220 4.231 -0.011 RESID 12 (Y): H 8.585 8.585 8.898 -0.313 RESID 13 (V): N 123.674 123.674 125.387 -1.713 RESID 13 (V): HA 4.801 4.801 4.702 0.099 RESID 13 (V): H 8.253 8.253 8.334 -0.081 RESID 14 (C): N 131.181 131.181 129.473 1.708 RESID 14 (C): HA 5.078 5.078 5.086 -0.008 RESID 14 (C): H 9.362 9.362 9.379 -0.017 RESID 15 (P): HA 2.458 2.458 4.397 -1.939 RESID 16 (N): N 119.946 119.946 115.435 4.511 RESID 16 (N): HA 4.889 4.889 4.694 0.195 RESID 16 (N): H 9.104 9.104 8.199 0.905 RESID 17 (C): N 117.298 117.298 115.877 1.421 RESID 17 (C): HA 5.136 5.136 4.889 0.247 RESID 17 (C): H 8.202 8.202 7.799 0.403 RESID 18 (G): N 113.723 113.723 109.625 4.098 RESID 18 (G): H 8.092 8.092 8.704 -0.612 RESID 19 (K): N 124.529 124.529 121.170 3.359 RESID 19 (K): HA 3.963 3.963 4.290 -0.327 RESID 19 (K): H 8.396 8.396 7.794 0.602 RESID 20 (I): N 122.902 122.902 126.113 -3.211 RESID 20 (I): HA 4.619 4.619 5.242 -0.623 RESID 20 (I): H 7.793 7.793 8.157 -0.364 RESID 21 (F): N 126.244 126.244 125.621 0.623 RESID 21 (F): HA 4.760 4.760 4.928 -0.168 RESID 21 (F): H 9.361 9.361 9.187 0.174 RESID 22 (R): N 125.051 125.051 122.362 2.689 RESID 22 (R): HA 4.407 4.407 4.618 -0.211 RESID 22 (R): H 9.016 9.016 8.804 0.212 RESID 23 (W): N 118.871 118.871 118.141 0.730 RESID 23 (W): HA 5.328 5.328 4.922 0.406 RESID 23 (W): H 7.986 7.986 7.811 0.175 RESID 24 (R): N 130.190 130.190 122.908 7.282 RESID 24 (R): HA 3.041 3.041 3.415 -0.374 RESID 24 (R): H 9.358 9.358 9.005 0.353 RESID 25 (V): N 115.735 115.735 116.593 -0.858 RESID 25 (V): HA 3.802 3.802 3.751 0.051 RESID 25 (V): H 8.598 8.598 8.221 0.377 RESID 26 (N): N 119.272 119.272 117.334 1.938 RESID 26 (N): HA 4.613 4.613 4.433 0.180 RESID 26 (N): H 6.907 6.907 8.390 -1.483 RESID 27 (F): N 124.971 124.971 122.542 2.429 RESID 27 (F): HA 3.013 3.013 3.343 -0.330 RESID 27 (F): H 7.487 7.487 7.234 0.253 RESID 28 (I): N 119.280 119.280 118.452 0.828 RESID 28 (I): HA 3.277 3.277 3.403 -0.126 RESID 28 (I): H 8.458 8.458 8.232 0.226 RESID 29 (R): N 119.668 119.668 120.395 -0.727 RESID 29 (R): HA 3.900 3.900 3.772 0.128 RESID 29 (R): H 7.577 7.577 7.626 -0.049 RESID 30 (H): N 120.050 120.050 119.032 1.018 RESID 30 (H): HA 4.258 4.258 4.272 -0.014 RESID 30 (H): H 7.620 7.620 7.559 0.060 RESID 31 (L): N 120.143 120.143 117.257 2.886 RESID 31 (L): HA 3.773 3.773 3.932 -0.159 RESID 31 (L): H 8.005 8.005 7.792 0.213 RESID 32 (R): N 118.157 118.157 121.170 -3.013 RESID 32 (R): HA 4.066 4.066 3.999 0.067 RESID 32 (R): H 7.975 7.975 8.318 -0.343 RESID 33 (S): N 115.082 115.082 117.164 -2.082 RESID 33 (S): HA 4.327 4.327 4.445 -0.118 RESID 33 (S): H 7.754 7.754 8.000 -0.246 RESID 34 (R): N 121.862 121.862 123.981 -2.119 RESID 34 (R): HA 4.190 4.190 4.144 0.046 RESID 34 (R): H 7.558 7.558 8.009 -0.451 RESID 35 (R): N 121.550 121.550 119.739 1.811 RESID 35 (R): HA 4.284 4.284 4.543 -0.259 RESID 35 (R): H 8.030 8.030 8.268 -0.238 RESID 36 (E): N 122.012 122.012 120.357 1.655 RESID 36 (E): HA 4.318 4.318 4.201 0.117 RESID 36 (E): H 8.274 8.274 8.533 -0.259 RESID 37 (Q): N 121.601 121.601 117.722 3.879 RESID 37 (Q): HA 4.269 4.269 4.345 -0.076 RESID 37 (Q): H 8.238 8.238 7.975 0.263 RESID 38 (K): N 124.607 124.607 121.234 3.373 RESID 38 (K): HA 4.595 4.595 4.117 0.478 RESID 38 (K): H 8.348 8.348 8.295 0.053 RESID 39 (P): HA 4.416 4.416 4.562 -0.146 RESID 40 (H): N 120.882 120.882 121.074 -0.192 RESID 40 (H): HA 4.639 4.639 4.543 0.096 RESID 40 (H): H 8.565 8.565 8.560 0.005 N HA C CA CB H RESID 6 (Q): 4.646 -0.361 ----- ----- ----- 0.578 RESID 7 (T): 0.229 0.077 ----- ----- ----- 0.034 RESID 8 (S): 1.387 0.487 ----- ----- ----- 0.405 RESID 9 (Q): -2.468 0.204 ----- ----- ----- -0.425 RESID 10 (K): 3.380 0.613 ----- ----- ----- -0.017 RESID 11 (S): 1.891 -0.216 ----- ----- ----- 0.510 RESID 12 (Y): -1.466 -0.011 ----- ----- ----- -0.313 RESID 13 (V): -1.713 0.099 ----- ----- ----- -0.081 RESID 14 (C): 1.708 -0.008 ----- ----- ----- -0.017 RESID 15 (P): ----- -1.939 ----- ----- ----- ----- RESID 16 (N): 4.511 0.195 ----- ----- ----- 0.905 RESID 17 (C): 1.421 0.247 ----- ----- ----- 0.403 RESID 18 (G): 4.098 ----- ----- ----- ----- -0.612 RESID 19 (K): 3.359 -0.327 ----- ----- ----- 0.602 RESID 20 (I): -3.211 -0.623 ----- ----- ----- -0.364 RESID 21 (F): 0.623 -0.168 ----- ----- ----- 0.174 RESID 22 (R): 2.689 -0.211 ----- ----- ----- 0.212 RESID 23 (W): 0.730 0.406 ----- ----- ----- 0.175 RESID 24 (R): 7.282 -0.374 ----- ----- ----- 0.353 RESID 25 (V): -0.858 0.051 ----- ----- ----- 0.377 RESID 26 (N): 1.938 0.180 ----- ----- ----- -1.483 RESID 27 (F): 2.429 -0.330 ----- ----- ----- 0.253 RESID 28 (I): 0.828 -0.126 ----- ----- ----- 0.226 RESID 29 (R): -0.727 0.128 ----- ----- ----- -0.049 RESID 30 (H): 1.018 -0.014 ----- ----- ----- 0.060 RESID 31 (L): 2.886 -0.159 ----- ----- ----- 0.213 RESID 32 (R): -3.013 0.067 ----- ----- ----- -0.343 RESID 33 (S): -2.082 -0.118 ----- ----- ----- -0.246 RESID 34 (R): -2.119 0.046 ----- ----- ----- -0.451 RESID 35 (R): 1.811 -0.259 ----- ----- ----- -0.238 RESID 36 (E): 1.655 0.117 ----- ----- ----- -0.259 RESID 37 (Q): 3.879 -0.076 ----- ----- ----- 0.263 RESID 38 (K): 3.373 0.478 ----- ----- ----- 0.053 RESID 39 (P): ----- -0.146 ----- ----- ----- ----- RESID 40 (H): -0.192 0.096 ----- ----- ----- 0.005 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 34 Average Difference: -1.259 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 37 Average Difference: 0.025 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 34 Average Difference: -0.036 +/- 0.436 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.612 122.612 123.065 -0.453 RESID 5 (V): HA 4.134 4.134 4.024 0.110 RESID 5 (V): H 8.326 8.326 8.566 -0.240 RESID 6 (Q): N 125.548 125.548 119.912 5.636 RESID 6 (Q): HA 4.454 4.454 4.304 0.150 RESID 6 (Q): H 8.635 8.635 8.271 0.364 RESID 7 (T): N 116.430 116.430 115.060 1.370 RESID 7 (T): HA 4.394 4.394 4.408 -0.014 RESID 7 (T): H 8.307 8.307 7.808 0.499 RESID 8 (S): N 118.551 118.551 116.535 2.016 RESID 8 (S): HA 4.467 4.467 4.301 0.166 RESID 8 (S): H 8.345 8.345 8.414 -0.069 RESID 9 (Q): N 123.019 123.019 121.224 1.795 RESID 9 (Q): HA 4.280 4.280 4.213 0.067 RESID 9 (Q): H 8.338 8.338 8.739 -0.401 RESID 10 (K): N 123.679 123.679 117.776 5.903 RESID 10 (K): HA 4.199 4.199 4.305 -0.106 RESID 10 (K): H 8.258 8.258 7.577 0.681 RESID 11 (S): N 115.557 115.557 117.264 -1.707 RESID 11 (S): HA 4.534 4.534 4.992 -0.458 RESID 11 (S): H 7.659 7.659 7.857 -0.198 RESID 12 (Y): N 122.532 122.532 122.899 -0.367 RESID 12 (Y): HA 4.220 4.220 4.496 -0.276 RESID 12 (Y): H 8.585 8.585 8.926 -0.341 RESID 13 (V): N 123.674 123.674 123.787 -0.113 RESID 13 (V): HA 4.801 4.801 5.006 -0.205 RESID 13 (V): H 8.253 8.253 8.294 -0.041 RESID 14 (C): N 131.181 131.181 129.463 1.718 RESID 14 (C): HA 5.078 5.078 5.024 0.054 RESID 14 (C): H 9.362 9.362 9.253 0.109 RESID 15 (P): HA 2.458 2.458 4.403 -1.945 RESID 16 (N): N 119.946 119.946 116.200 3.746 RESID 16 (N): HA 4.889 4.889 4.687 0.202 RESID 16 (N): H 9.104 9.104 8.266 0.838 RESID 17 (C): N 117.298 117.298 116.714 0.584 RESID 17 (C): HA 5.136 5.136 4.825 0.311 RESID 17 (C): H 8.202 8.202 7.834 0.368 RESID 18 (G): N 113.723 113.723 109.545 4.178 RESID 18 (G): H 8.092 8.092 8.657 -0.565 RESID 19 (K): N 124.529 124.529 120.718 3.811 RESID 19 (K): HA 3.963 3.963 4.396 -0.433 RESID 19 (K): H 8.396 8.396 7.794 0.602 RESID 20 (I): N 122.902 122.902 121.587 1.315 RESID 20 (I): HA 4.619 4.619 5.406 -0.787 RESID 20 (I): H 7.793 7.793 7.898 -0.105 RESID 21 (F): N 126.244 126.244 125.106 1.138 RESID 21 (F): HA 4.760 4.760 4.973 -0.213 RESID 21 (F): H 9.361 9.361 9.048 0.313 RESID 22 (R): N 125.051 125.051 122.829 2.222 RESID 22 (R): HA 4.407 4.407 4.411 -0.004 RESID 22 (R): H 9.016 9.016 8.755 0.261 RESID 23 (W): N 118.871 118.871 118.040 0.831 RESID 23 (W): HA 5.328 5.328 4.921 0.407 RESID 23 (W): H 7.986 7.986 7.885 0.101 RESID 24 (R): N 130.190 130.190 122.420 7.770 RESID 24 (R): HA 3.041 3.041 3.829 -0.788 RESID 24 (R): H 9.358 9.358 9.111 0.247 RESID 25 (V): N 115.735 115.735 118.043 -2.308 RESID 25 (V): HA 3.802 3.802 3.821 -0.019 RESID 25 (V): H 8.598 8.598 8.281 0.317 RESID 26 (N): N 119.272 119.272 117.943 1.329 RESID 26 (N): HA 4.613 4.613 4.504 0.109 RESID 26 (N): H 6.907 6.907 8.474 -1.567 RESID 27 (F): N 124.971 124.971 122.860 2.111 RESID 27 (F): HA 3.013 3.013 3.364 -0.351 RESID 27 (F): H 7.487 7.487 7.627 -0.140 RESID 28 (I): N 119.280 119.280 118.251 1.029 RESID 28 (I): HA 3.277 3.277 3.434 -0.157 RESID 28 (I): H 8.458 8.458 8.572 -0.114 RESID 29 (R): N 119.668 119.668 120.680 -1.012 RESID 29 (R): HA 3.900 3.900 3.777 0.123 RESID 29 (R): H 7.577 7.577 7.939 -0.362 RESID 30 (H): N 120.050 120.050 119.517 0.533 RESID 30 (H): HA 4.258 4.258 4.216 0.042 RESID 30 (H): H 7.620 7.620 7.805 -0.185 RESID 31 (L): N 120.143 120.143 115.876 4.267 RESID 31 (L): HA 3.773 3.773 3.899 -0.126 RESID 31 (L): H 8.005 8.005 7.660 0.345 RESID 32 (R): N 118.157 118.157 120.660 -2.503 RESID 32 (R): HA 4.066 4.066 3.997 0.069 RESID 32 (R): H 7.975 7.975 8.316 -0.341 RESID 33 (S): N 115.082 115.082 113.514 1.568 RESID 33 (S): HA 4.327 4.327 4.413 -0.086 RESID 33 (S): H 7.754 7.754 7.580 0.174 RESID 34 (R): N 121.862 121.862 121.429 0.433 RESID 34 (R): HA 4.190 4.190 4.096 0.094 RESID 34 (R): H 7.558 7.558 7.243 0.315 RESID 35 (R): N 121.550 121.550 117.206 4.344 RESID 35 (R): HA 4.284 4.284 4.022 0.262 RESID 35 (R): H 8.030 8.030 8.531 -0.501 RESID 36 (E): N 122.012 122.012 117.232 4.780 RESID 36 (E): HA 4.318 4.318 4.822 -0.504 RESID 36 (E): H 8.274 8.274 8.547 -0.273 RESID 37 (Q): N 121.601 121.601 118.517 3.084 RESID 37 (Q): HA 4.269 4.269 4.146 0.123 RESID 37 (Q): H 8.238 8.238 8.184 0.054 RESID 38 (K): N 124.607 124.607 117.673 6.934 RESID 38 (K): HA 4.595 4.595 4.696 -0.101 RESID 38 (K): H 8.348 8.348 8.058 0.290 RESID 39 (P): HA 4.416 4.416 4.419 -0.003 RESID 40 (H): N 120.882 120.882 119.746 1.136 RESID 40 (H): HA 4.639 4.639 4.738 -0.099 RESID 40 (H): H 8.565 8.565 7.946 0.619 N HA C CA CB H RESID 6 (Q): 5.636 0.150 ----- ----- ----- 0.364 RESID 7 (T): 1.370 -0.014 ----- ----- ----- 0.499 RESID 8 (S): 2.016 0.166 ----- ----- ----- -0.069 RESID 9 (Q): 1.795 0.067 ----- ----- ----- -0.401 RESID 10 (K): 5.903 -0.106 ----- ----- ----- 0.681 RESID 11 (S): -1.707 -0.458 ----- ----- ----- -0.198 RESID 12 (Y): -0.367 -0.276 ----- ----- ----- -0.341 RESID 13 (V): -0.113 -0.205 ----- ----- ----- -0.041 RESID 14 (C): 1.718 0.054 ----- ----- ----- 0.109 RESID 15 (P): ----- -1.945 ----- ----- ----- ----- RESID 16 (N): 3.746 0.202 ----- ----- ----- 0.838 RESID 17 (C): 0.584 0.311 ----- ----- ----- 0.368 RESID 18 (G): 4.178 ----- ----- ----- ----- -0.565 RESID 19 (K): 3.811 -0.433 ----- ----- ----- 0.602 RESID 20 (I): 1.315 -0.787 ----- ----- ----- -0.105 RESID 21 (F): 1.138 -0.213 ----- ----- ----- 0.313 RESID 22 (R): 2.222 -0.004 ----- ----- ----- 0.261 RESID 23 (W): 0.831 0.407 ----- ----- ----- 0.101 RESID 24 (R): 7.770 -0.788 ----- ----- ----- 0.247 RESID 25 (V): -2.308 -0.019 ----- ----- ----- 0.317 RESID 26 (N): 1.329 0.109 ----- ----- ----- -1.567 RESID 27 (F): 2.111 -0.351 ----- ----- ----- -0.140 RESID 28 (I): 1.029 -0.157 ----- ----- ----- -0.114 RESID 29 (R): -1.012 0.123 ----- ----- ----- -0.362 RESID 30 (H): 0.533 0.042 ----- ----- ----- -0.185 RESID 31 (L): 4.267 -0.126 ----- ----- ----- 0.345 RESID 32 (R): -2.503 0.069 ----- ----- ----- -0.341 RESID 33 (S): 1.568 -0.086 ----- ----- ----- 0.174 RESID 34 (R): 0.433 0.094 ----- ----- ----- 0.315 RESID 35 (R): 4.344 0.262 ----- ----- ----- -0.501 RESID 36 (E): 4.780 -0.504 ----- ----- ----- -0.273 RESID 37 (Q): 3.084 0.123 ----- ----- ----- 0.054 RESID 38 (K): 6.934 -0.101 ----- ----- ----- 0.290 RESID 39 (P): ----- -0.003 ----- ----- ----- ----- RESID 40 (H): 1.136 -0.099 ----- ----- ----- 0.619 DATA CS_STAT_INFO N RMS: 3.158 ppm Count: 34 Average Difference: -1.974 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 37 Average Difference: 0.102 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 34 Average Difference: -0.031 +/- 0.457 ppm