For BMRB entry 19374: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.611 4.611 4.733 -0.122 RESID 2 (A): H 9.061 9.061 8.209 0.852 RESID 3 (Q): HA 4.183 4.183 4.441 -0.258 RESID 3 (Q): H 7.995 7.995 8.527 -0.532 RESID 4 (K): HA 4.792 4.792 3.775 1.017 RESID 4 (K): H 7.553 7.553 7.435 0.118 RESID 5 (G): H 9.288 9.288 8.227 1.061 RESID 6 (E): HA 4.420 4.420 4.548 -0.128 RESID 6 (E): H 7.874 7.874 7.446 0.428 RESID 7 (Y): HA 4.821 4.821 4.621 0.200 RESID 7 (Y): H 7.923 7.923 8.487 -0.564 RESID 8 (C): HA 4.869 4.869 4.739 0.130 RESID 8 (C): H 7.257 7.257 7.993 -0.736 RESID 9 (S): HA 4.708 4.708 5.022 -0.314 RESID 9 (S): H 8.833 8.833 8.471 0.362 RESID 10 (V): HA 3.754 3.754 3.731 0.023 RESID 10 (V): H 8.302 8.302 8.285 0.017 RESID 11 (Y): HA 4.587 4.587 4.559 0.028 RESID 11 (Y): H 7.683 7.683 7.180 0.503 RESID 12 (L): HA 4.551 4.551 4.472 0.079 RESID 12 (L): H 7.444 7.444 7.453 -0.009 RESID 13 (Q): HA 4.421 4.421 4.397 0.024 RESID 13 (Q): H 8.260 8.260 8.144 0.116 RESID 14 (C): HA 4.906 4.906 4.742 0.164 RESID 14 (C): H 9.123 9.123 8.501 0.622 RESID 15 (C): HA 4.629 4.629 4.719 -0.090 RESID 15 (C): H 10.161 10.161 8.766 1.395 RESID 16 (D): HA 4.620 4.620 4.559 0.061 RESID 16 (D): H 8.844 8.844 8.512 0.332 RESID 17 (P): HA 4.620 4.620 4.302 0.318 RESID 18 (Y): HA 4.581 4.581 4.144 0.437 RESID 18 (Y): H 8.372 8.372 7.051 1.321 RESID 19 (H): HA 4.921 4.921 4.769 0.152 RESID 19 (H): H 9.330 9.330 7.601 1.729 RESID 20 (C): HA 4.834 4.834 4.733 0.101 RESID 20 (C): H 9.098 9.098 8.906 0.192 RESID 21 (T): HA 4.070 4.070 4.326 -0.256 RESID 21 (T): H 9.217 9.217 8.956 0.261 RESID 22 (Q): HA 4.761 4.761 4.784 -0.022 RESID 22 (Q): H 6.522 6.522 7.989 -1.467 RESID 23 (P): HA 4.060 4.060 4.581 -0.521 RESID 24 (V): HA 3.907 3.907 3.983 -0.076 RESID 24 (V): H 7.965 7.965 7.916 0.049 RESID 25 (I): HA 4.368 4.368 4.504 -0.136 RESID 25 (I): H 7.525 7.525 7.456 0.069 RESID 26 (G): H 7.909 7.909 7.725 0.184 RESID 27 (G): H 8.342 8.342 7.477 0.865 RESID 28 (I): HA 5.132 5.132 5.161 -0.029 RESID 28 (I): H 8.239 8.239 8.041 0.198 RESID 29 (C): HA 4.878 4.878 5.252 -0.374 RESID 29 (C): H 7.982 7.982 8.032 -0.050 N HA C CA CB H RESID 3 (Q): ----- -0.258 ----- ----- ----- -0.532 RESID 4 (K): ----- 1.017 ----- ----- ----- 0.118 RESID 5 (G): ----- ----- ----- ----- ----- 1.061 RESID 6 (E): ----- -0.128 ----- ----- ----- 0.428 RESID 7 (Y): ----- 0.200 ----- ----- ----- -0.564 RESID 8 (C): ----- 0.130 ----- ----- ----- -0.736 RESID 9 (S): ----- -0.314 ----- ----- ----- 0.362 RESID 10 (V): ----- 0.023 ----- ----- ----- 0.017 RESID 11 (Y): ----- 0.028 ----- ----- ----- 0.503 RESID 12 (L): ----- 0.079 ----- ----- ----- -0.009 RESID 13 (Q): ----- 0.024 ----- ----- ----- 0.116 RESID 14 (C): ----- 0.164 ----- ----- ----- 0.622 RESID 15 (C): ----- -0.090 ----- ----- ----- 1.395 RESID 16 (D): ----- 0.061 ----- ----- ----- 0.332 RESID 17 (P): ----- 0.318 ----- ----- ----- ----- RESID 18 (Y): ----- 0.437 ----- ----- ----- 1.321 RESID 19 (H): ----- 0.152 ----- ----- ----- 1.729 RESID 20 (C): ----- 0.101 ----- ----- ----- 0.192 RESID 21 (T): ----- -0.256 ----- ----- ----- 0.261 RESID 22 (Q): ----- -0.022 ----- ----- ----- -1.467 RESID 23 (P): ----- -0.521 ----- ----- ----- ----- RESID 24 (V): ----- -0.076 ----- ----- ----- 0.049 RESID 25 (I): ----- -0.136 ----- ----- ----- 0.069 RESID 26 (G): ----- ----- ----- ----- ----- 0.184 RESID 27 (G): ----- ----- ----- ----- ----- 0.865 RESID 28 (I): ----- -0.029 ----- ----- ----- 0.198 RESID 29 (C): ----- -0.374 ----- ----- ----- -0.050 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 31 Average Difference: -0.009 +/- 0.400 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: 0.730 ppm Count: 26 Average Difference: -0.281 +/- 0.687 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.611 4.611 4.737 -0.126 RESID 2 (A): H 9.061 9.061 8.212 0.849 RESID 3 (Q): HA 4.183 4.183 4.434 -0.251 RESID 3 (Q): H 7.995 7.995 8.537 -0.542 RESID 4 (K): HA 4.792 4.792 3.777 1.015 RESID 4 (K): H 7.553 7.553 7.450 0.103 RESID 5 (G): H 9.288 9.288 8.248 1.040 RESID 6 (E): HA 4.420 4.420 4.542 -0.122 RESID 6 (E): H 7.874 7.874 7.454 0.420 RESID 7 (Y): HA 4.821 4.821 4.601 0.220 RESID 7 (Y): H 7.923 7.923 8.490 -0.567 RESID 8 (C): HA 4.869 4.869 4.829 0.040 RESID 8 (C): H 7.257 7.257 8.426 -1.169 RESID 9 (S): HA 4.708 4.708 5.109 -0.401 RESID 9 (S): H 8.833 8.833 8.314 0.519 RESID 10 (V): HA 3.754 3.754 3.780 -0.026 RESID 10 (V): H 8.302 8.302 8.311 -0.009 RESID 11 (Y): HA 4.587 4.587 4.556 0.031 RESID 11 (Y): H 7.683 7.683 7.193 0.490 RESID 12 (L): HA 4.551 4.551 4.482 0.069 RESID 12 (L): H 7.444 7.444 7.484 -0.040 RESID 13 (Q): HA 4.421 4.421 4.372 0.049 RESID 13 (Q): H 8.260 8.260 8.205 0.055 RESID 14 (C): HA 4.906 4.906 4.867 0.039 RESID 14 (C): H 9.123 9.123 8.500 0.623 RESID 15 (C): HA 4.629 4.629 4.729 -0.100 RESID 15 (C): H 10.161 10.161 8.768 1.393 RESID 16 (D): HA 4.620 4.620 4.559 0.061 RESID 16 (D): H 8.844 8.844 8.517 0.327 RESID 17 (P): HA 4.620 4.620 4.305 0.315 RESID 18 (Y): HA 4.581 4.581 4.082 0.499 RESID 18 (Y): H 8.372 8.372 7.033 1.339 RESID 19 (H): HA 4.921 4.921 4.786 0.135 RESID 19 (H): H 9.330 9.330 7.434 1.896 RESID 20 (C): HA 4.834 4.834 4.749 0.085 RESID 20 (C): H 9.098 9.098 8.963 0.135 RESID 21 (T): HA 4.070 4.070 4.298 -0.228 RESID 21 (T): H 9.217 9.217 8.936 0.281 RESID 22 (Q): HA 4.761 4.761 4.842 -0.081 RESID 22 (Q): H 6.522 6.522 8.220 -1.698 RESID 23 (P): HA 4.060 4.060 4.709 -0.649 RESID 24 (V): HA 3.907 3.907 3.992 -0.085 RESID 24 (V): H 7.965 7.965 7.879 0.086 RESID 25 (I): HA 4.368 4.368 4.521 -0.153 RESID 25 (I): H 7.525 7.525 7.513 0.012 RESID 26 (G): H 7.909 7.909 7.712 0.197 RESID 27 (G): H 8.342 8.342 7.611 0.731 RESID 28 (I): HA 5.132 5.132 5.171 -0.039 RESID 28 (I): H 8.239 8.239 8.016 0.223 RESID 29 (C): HA 4.878 4.878 5.280 -0.402 RESID 29 (C): H 7.982 7.982 8.038 -0.056 N HA C CA CB H RESID 3 (Q): ----- -0.251 ----- ----- ----- -0.542 RESID 4 (K): ----- 1.015 ----- ----- ----- 0.103 RESID 5 (G): ----- ----- ----- ----- ----- 1.040 RESID 6 (E): ----- -0.122 ----- ----- ----- 0.420 RESID 7 (Y): ----- 0.220 ----- ----- ----- -0.567 RESID 8 (C): ----- 0.040 ----- ----- ----- -1.169 RESID 9 (S): ----- -0.401 ----- ----- ----- 0.519 RESID 10 (V): ----- -0.026 ----- ----- ----- -0.009 RESID 11 (Y): ----- 0.031 ----- ----- ----- 0.490 RESID 12 (L): ----- 0.069 ----- ----- ----- -0.040 RESID 13 (Q): ----- 0.049 ----- ----- ----- 0.055 RESID 14 (C): ----- 0.039 ----- ----- ----- 0.623 RESID 15 (C): ----- -0.100 ----- ----- ----- 1.393 RESID 16 (D): ----- 0.061 ----- ----- ----- 0.327 RESID 17 (P): ----- 0.315 ----- ----- ----- ----- RESID 18 (Y): ----- 0.499 ----- ----- ----- 1.339 RESID 19 (H): ----- 0.135 ----- ----- ----- 1.896 RESID 20 (C): ----- 0.085 ----- ----- ----- 0.135 RESID 21 (T): ----- -0.228 ----- ----- ----- 0.281 RESID 22 (Q): ----- -0.081 ----- ----- ----- -1.698 RESID 23 (P): ----- -0.649 ----- ----- ----- ----- RESID 24 (V): ----- -0.085 ----- ----- ----- 0.086 RESID 25 (I): ----- -0.153 ----- ----- ----- 0.012 RESID 26 (G): ----- ----- ----- ----- ----- 0.197 RESID 27 (G): ----- ----- ----- ----- ----- 0.731 RESID 28 (I): ----- -0.039 ----- ----- ----- 0.223 RESID 29 (C): ----- -0.402 ----- ----- ----- -0.056 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 31 Average Difference: 0.011 +/- 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: 0.783 ppm Count: 26 Average Difference: -0.255 +/- 0.754 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.611 4.611 4.676 -0.065 RESID 2 (A): H 9.061 9.061 8.687 0.374 RESID 3 (Q): HA 4.183 4.183 4.392 -0.209 RESID 3 (Q): H 7.995 7.995 8.527 -0.532 RESID 4 (K): HA 4.792 4.792 3.710 1.082 RESID 4 (K): H 7.553 7.553 7.079 0.474 RESID 5 (G): H 9.288 9.288 8.464 0.824 RESID 6 (E): HA 4.420 4.420 4.510 -0.090 RESID 6 (E): H 7.874 7.874 7.357 0.517 RESID 7 (Y): HA 4.821 4.821 4.598 0.223 RESID 7 (Y): H 7.923 7.923 8.489 -0.566 RESID 8 (C): HA 4.869 4.869 5.036 -0.167 RESID 8 (C): H 7.257 7.257 8.431 -1.174 RESID 9 (S): HA 4.708 4.708 5.081 -0.373 RESID 9 (S): H 8.833 8.833 8.786 0.047 RESID 10 (V): HA 3.754 3.754 3.837 -0.083 RESID 10 (V): H 8.302 8.302 8.109 0.193 RESID 11 (Y): HA 4.587 4.587 4.584 0.003 RESID 11 (Y): H 7.683 7.683 7.264 0.419 RESID 12 (L): HA 4.551 4.551 4.519 0.032 RESID 12 (L): H 7.444 7.444 7.684 -0.240 RESID 13 (Q): HA 4.421 4.421 4.898 -0.477 RESID 13 (Q): H 8.260 8.260 8.426 -0.166 RESID 14 (C): HA 4.906 4.906 5.109 -0.203 RESID 14 (C): H 9.123 9.123 8.674 0.449 RESID 15 (C): HA 4.629 4.629 4.742 -0.113 RESID 15 (C): H 10.161 10.161 8.545 1.616 RESID 16 (D): HA 4.620 4.620 4.653 -0.033 RESID 16 (D): H 8.844 8.844 8.589 0.255 RESID 17 (P): HA 4.620 4.620 4.328 0.292 RESID 18 (Y): HA 4.581 4.581 4.109 0.472 RESID 18 (Y): H 8.372 8.372 7.003 1.369 RESID 19 (H): HA 4.921 4.921 4.806 0.115 RESID 19 (H): H 9.330 9.330 8.012 1.318 RESID 20 (C): HA 4.834 4.834 4.843 -0.009 RESID 20 (C): H 9.098 9.098 8.948 0.149 RESID 21 (T): HA 4.070 4.070 4.360 -0.290 RESID 21 (T): H 9.217 9.217 8.795 0.422 RESID 22 (Q): HA 4.761 4.761 4.808 -0.047 RESID 22 (Q): H 6.522 6.522 8.100 -1.578 RESID 23 (P): HA 4.060 4.060 4.558 -0.498 RESID 24 (V): HA 3.907 3.907 3.962 -0.055 RESID 24 (V): H 7.965 7.965 7.908 0.057 RESID 25 (I): HA 4.368 4.368 4.450 -0.082 RESID 25 (I): H 7.525 7.525 7.475 0.050 RESID 26 (G): H 7.909 7.909 7.527 0.382 RESID 27 (G): H 8.342 8.342 7.632 0.710 RESID 28 (I): HA 5.132 5.132 5.214 -0.082 RESID 28 (I): H 8.239 8.239 8.113 0.126 RESID 29 (C): HA 4.878 4.878 5.230 -0.352 RESID 29 (C): H 7.982 7.982 8.072 -0.090 N HA C CA CB H RESID 3 (Q): ----- -0.209 ----- ----- ----- -0.532 RESID 4 (K): ----- 1.082 ----- ----- ----- 0.474 RESID 5 (G): ----- ----- ----- ----- ----- 0.824 RESID 6 (E): ----- -0.090 ----- ----- ----- 0.517 RESID 7 (Y): ----- 0.223 ----- ----- ----- -0.566 RESID 8 (C): ----- -0.167 ----- ----- ----- -1.174 RESID 9 (S): ----- -0.373 ----- ----- ----- 0.047 RESID 10 (V): ----- -0.083 ----- ----- ----- 0.193 RESID 11 (Y): ----- 0.003 ----- ----- ----- 0.419 RESID 12 (L): ----- 0.032 ----- ----- ----- -0.240 RESID 13 (Q): ----- -0.477 ----- ----- ----- -0.166 RESID 14 (C): ----- -0.203 ----- ----- ----- 0.449 RESID 15 (C): ----- -0.113 ----- ----- ----- 1.616 RESID 16 (D): ----- -0.033 ----- ----- ----- 0.255 RESID 17 (P): ----- 0.292 ----- ----- ----- ----- RESID 18 (Y): ----- 0.472 ----- ----- ----- 1.369 RESID 19 (H): ----- 0.115 ----- ----- ----- 1.318 RESID 20 (C): ----- -0.009 ----- ----- ----- 0.149 RESID 21 (T): ----- -0.290 ----- ----- ----- 0.422 RESID 22 (Q): ----- -0.047 ----- ----- ----- -1.578 RESID 23 (P): ----- -0.498 ----- ----- ----- ----- RESID 24 (V): ----- -0.055 ----- ----- ----- 0.057 RESID 25 (I): ----- -0.082 ----- ----- ----- 0.050 RESID 26 (G): ----- ----- ----- ----- ----- 0.382 RESID 27 (G): ----- ----- ----- ----- ----- 0.710 RESID 28 (I): ----- -0.082 ----- ----- ----- 0.126 RESID 29 (C): ----- -0.352 ----- ----- ----- -0.090 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 31 Average Difference: 0.039 +/- 0.423 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: 0.719 ppm Count: 26 Average Difference: -0.208 +/- 0.702 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.611 4.611 4.670 -0.059 RESID 2 (A): H 9.061 9.061 8.070 0.991 RESID 3 (Q): HA 4.183 4.183 4.446 -0.263 RESID 3 (Q): H 7.995 7.995 8.570 -0.575 RESID 4 (K): HA 4.792 4.792 3.759 1.033 RESID 4 (K): H 7.553 7.553 7.602 -0.049 RESID 5 (G): H 9.288 9.288 8.259 1.029 RESID 6 (E): HA 4.420 4.420 4.565 -0.145 RESID 6 (E): H 7.874 7.874 7.439 0.435 RESID 7 (Y): HA 4.821 4.821 4.656 0.165 RESID 7 (Y): H 7.923 7.923 8.453 -0.530 RESID 8 (C): HA 4.869 4.869 4.761 0.108 RESID 8 (C): H 7.257 7.257 7.956 -0.699 RESID 9 (S): HA 4.708 4.708 4.680 0.028 RESID 9 (S): H 8.833 8.833 8.426 0.407 RESID 10 (V): HA 3.754 3.754 3.746 0.008 RESID 10 (V): H 8.302 8.302 8.390 -0.088 RESID 11 (Y): HA 4.587 4.587 4.574 0.013 RESID 11 (Y): H 7.683 7.683 7.185 0.498 RESID 12 (L): HA 4.551 4.551 4.501 0.050 RESID 12 (L): H 7.444 7.444 7.553 -0.109 RESID 13 (Q): HA 4.421 4.421 4.290 0.131 RESID 13 (Q): H 8.260 8.260 7.916 0.344 RESID 14 (C): HA 4.906 4.906 4.706 0.200 RESID 14 (C): H 9.123 9.123 8.428 0.695 RESID 15 (C): HA 4.629 4.629 4.646 -0.017 RESID 15 (C): H 10.161 10.161 8.735 1.426 RESID 16 (D): HA 4.620 4.620 4.561 0.059 RESID 16 (D): H 8.844 8.844 8.579 0.265 RESID 17 (P): HA 4.620 4.620 4.299 0.321 RESID 18 (Y): HA 4.581 4.581 4.275 0.306 RESID 18 (Y): H 8.372 8.372 6.957 1.415 RESID 19 (H): HA 4.921 4.921 4.768 0.153 RESID 19 (H): H 9.330 9.330 7.434 1.896 RESID 20 (C): HA 4.834 4.834 4.746 0.088 RESID 20 (C): H 9.098 9.098 8.965 0.133 RESID 21 (T): HA 4.070 4.070 4.240 -0.170 RESID 21 (T): H 9.217 9.217 8.954 0.263 RESID 22 (Q): HA 4.761 4.761 4.845 -0.084 RESID 22 (Q): H 6.522 6.522 8.171 -1.649 RESID 23 (P): HA 4.060 4.060 4.284 -0.224 RESID 24 (V): HA 3.907 3.907 4.157 -0.250 RESID 24 (V): H 7.965 7.965 8.041 -0.076 RESID 25 (I): HA 4.368 4.368 4.634 -0.266 RESID 25 (I): H 7.525 7.525 7.642 -0.117 RESID 26 (G): H 7.909 7.909 8.072 -0.163 RESID 27 (G): H 8.342 8.342 7.498 0.844 RESID 28 (I): HA 5.132 5.132 5.152 -0.020 RESID 28 (I): H 8.239 8.239 8.044 0.195 RESID 29 (C): HA 4.878 4.878 5.291 -0.413 RESID 29 (C): H 7.982 7.982 8.043 -0.061 N HA C CA CB H RESID 3 (Q): ----- -0.263 ----- ----- ----- -0.575 RESID 4 (K): ----- 1.033 ----- ----- ----- -0.049 RESID 5 (G): ----- ----- ----- ----- ----- 1.029 RESID 6 (E): ----- -0.145 ----- ----- ----- 0.435 RESID 7 (Y): ----- 0.165 ----- ----- ----- -0.530 RESID 8 (C): ----- 0.108 ----- ----- ----- -0.699 RESID 9 (S): ----- 0.028 ----- ----- ----- 0.407 RESID 10 (V): ----- 0.008 ----- ----- ----- -0.088 RESID 11 (Y): ----- 0.013 ----- ----- ----- 0.498 RESID 12 (L): ----- 0.050 ----- ----- ----- -0.109 RESID 13 (Q): ----- 0.131 ----- ----- ----- 0.344 RESID 14 (C): ----- 0.200 ----- ----- ----- 0.695 RESID 15 (C): ----- -0.017 ----- ----- ----- 1.426 RESID 16 (D): ----- 0.059 ----- ----- ----- 0.265 RESID 17 (P): ----- 0.321 ----- ----- ----- ----- RESID 18 (Y): ----- 0.306 ----- ----- ----- 1.415 RESID 19 (H): ----- 0.153 ----- ----- ----- 1.896 RESID 20 (C): ----- 0.088 ----- ----- ----- 0.133 RESID 21 (T): ----- -0.170 ----- ----- ----- 0.263 RESID 22 (Q): ----- -0.084 ----- ----- ----- -1.649 RESID 23 (P): ----- -0.224 ----- ----- ----- ----- RESID 24 (V): ----- -0.250 ----- ----- ----- -0.076 RESID 25 (I): ----- -0.266 ----- ----- ----- -0.117 RESID 26 (G): ----- ----- ----- ----- ----- -0.163 RESID 27 (G): ----- ----- ----- ----- ----- 0.844 RESID 28 (I): ----- -0.020 ----- ----- ----- 0.195 RESID 29 (C): ----- -0.413 ----- ----- ----- -0.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 31 Average Difference: -0.025 +/- 0.381 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: 0.776 ppm Count: 26 Average Difference: -0.258 +/- 0.747 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.611 4.611 4.483 0.128 RESID 2 (A): H 9.061 9.061 8.401 0.660 RESID 3 (Q): HA 4.183 4.183 4.480 -0.297 RESID 3 (Q): H 7.995 7.995 8.644 -0.649 RESID 4 (K): HA 4.792 4.792 3.704 1.088 RESID 4 (K): H 7.553 7.553 7.786 -0.233 RESID 5 (G): H 9.288 9.288 8.267 1.021 RESID 6 (E): HA 4.420 4.420 4.604 -0.184 RESID 6 (E): H 7.874 7.874 7.460 0.414 RESID 7 (Y): HA 4.821 4.821 4.519 0.302 RESID 7 (Y): H 7.923 7.923 8.381 -0.458 RESID 8 (C): HA 4.869 4.869 4.750 0.119 RESID 8 (C): H 7.257 7.257 8.289 -1.032 RESID 9 (S): HA 4.708 4.708 4.846 -0.138 RESID 9 (S): H 8.833 8.833 8.386 0.447 RESID 10 (V): HA 3.754 3.754 3.761 -0.007 RESID 10 (V): H 8.302 8.302 7.991 0.311 RESID 11 (Y): HA 4.587 4.587 4.519 0.068 RESID 11 (Y): H 7.683 7.683 7.292 0.391 RESID 12 (L): HA 4.551 4.551 4.815 -0.264 RESID 12 (L): H 7.444 7.444 7.634 -0.190 RESID 13 (Q): HA 4.421 4.421 4.958 -0.537 RESID 13 (Q): H 8.260 8.260 8.215 0.045 RESID 14 (C): HA 4.906 4.906 5.603 -0.697 RESID 14 (C): H 9.123 9.123 8.414 0.709 RESID 15 (C): HA 4.629 4.629 4.737 -0.108 RESID 15 (C): H 10.161 10.161 8.504 1.657 RESID 16 (D): HA 4.620 4.620 4.680 -0.060 RESID 16 (D): H 8.844 8.844 8.595 0.249 RESID 17 (P): HA 4.620 4.620 4.305 0.315 RESID 18 (Y): HA 4.581 4.581 4.401 0.180 RESID 18 (Y): H 8.372 8.372 7.088 1.284 RESID 19 (H): HA 4.921 4.921 4.899 0.022 RESID 19 (H): H 9.330 9.330 8.002 1.328 RESID 20 (C): HA 4.834 4.834 4.675 0.159 RESID 20 (C): H 9.098 9.098 8.953 0.145 RESID 21 (T): HA 4.070 4.070 4.461 -0.391 RESID 21 (T): H 9.217 9.217 8.609 0.608 RESID 22 (Q): HA 4.761 4.761 4.688 0.073 RESID 22 (Q): H 6.522 6.522 7.694 -1.172 RESID 23 (P): HA 4.060 4.060 4.643 -0.583 RESID 24 (V): HA 3.907 3.907 3.945 -0.038 RESID 24 (V): H 7.965 7.965 7.904 0.061 RESID 25 (I): HA 4.368 4.368 4.426 -0.058 RESID 25 (I): H 7.525 7.525 7.487 0.038 RESID 26 (G): H 7.909 7.909 7.872 0.037 RESID 27 (G): H 8.342 8.342 7.914 0.428 RESID 28 (I): HA 5.132 5.132 5.247 -0.115 RESID 28 (I): H 8.239 8.239 8.115 0.124 RESID 29 (C): HA 4.878 4.878 5.239 -0.361 RESID 29 (C): H 7.982 7.982 7.975 0.007 N HA C CA CB H RESID 3 (Q): ----- -0.297 ----- ----- ----- -0.649 RESID 4 (K): ----- 1.088 ----- ----- ----- -0.233 RESID 5 (G): ----- ----- ----- ----- ----- 1.021 RESID 6 (E): ----- -0.184 ----- ----- ----- 0.414 RESID 7 (Y): ----- 0.302 ----- ----- ----- -0.458 RESID 8 (C): ----- 0.119 ----- ----- ----- -1.032 RESID 9 (S): ----- -0.138 ----- ----- ----- 0.447 RESID 10 (V): ----- -0.007 ----- ----- ----- 0.311 RESID 11 (Y): ----- 0.068 ----- ----- ----- 0.391 RESID 12 (L): ----- -0.264 ----- ----- ----- -0.190 RESID 13 (Q): ----- -0.537 ----- ----- ----- 0.045 RESID 14 (C): ----- -0.697 ----- ----- ----- 0.709 RESID 15 (C): ----- -0.108 ----- ----- ----- 1.657 RESID 16 (D): ----- -0.060 ----- ----- ----- 0.249 RESID 17 (P): ----- 0.315 ----- ----- ----- ----- RESID 18 (Y): ----- 0.180 ----- ----- ----- 1.284 RESID 19 (H): ----- 0.022 ----- ----- ----- 1.328 RESID 20 (C): ----- 0.159 ----- ----- ----- 0.145 RESID 21 (T): ----- -0.391 ----- ----- ----- 0.608 RESID 22 (Q): ----- 0.073 ----- ----- ----- -1.172 RESID 23 (P): ----- -0.583 ----- ----- ----- ----- RESID 24 (V): ----- -0.038 ----- ----- ----- 0.061 RESID 25 (I): ----- -0.058 ----- ----- ----- 0.038 RESID 26 (G): ----- ----- ----- ----- ----- 0.037 RESID 27 (G): ----- ----- ----- ----- ----- 0.428 RESID 28 (I): ----- -0.115 ----- ----- ----- 0.124 RESID 29 (C): ----- -0.361 ----- ----- ----- 0.007 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 31 Average Difference: 0.057 +/- 0.433 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: 0.696 ppm Count: 26 Average Difference: -0.240 +/- 0.666 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.611 4.611 4.751 -0.140 RESID 2 (A): H 9.061 9.061 8.102 0.959 RESID 3 (Q): HA 4.183 4.183 4.447 -0.264 RESID 3 (Q): H 7.995 7.995 8.466 -0.471 RESID 4 (K): HA 4.792 4.792 3.660 1.132 RESID 4 (K): H 7.553 7.553 7.541 0.012 RESID 5 (G): H 9.288 9.288 8.139 1.149 RESID 6 (E): HA 4.420 4.420 4.572 -0.152 RESID 6 (E): H 7.874 7.874 7.517 0.357 RESID 7 (Y): HA 4.821 4.821 4.440 0.381 RESID 7 (Y): H 7.923 7.923 8.417 -0.494 RESID 8 (C): HA 4.869 4.869 4.437 0.432 RESID 8 (C): H 7.257 7.257 7.948 -0.691 RESID 9 (S): HA 4.708 4.708 4.748 -0.040 RESID 9 (S): H 8.833 8.833 8.059 0.774 RESID 10 (V): HA 3.754 3.754 3.717 0.037 RESID 10 (V): H 8.302 8.302 7.916 0.386 RESID 11 (Y): HA 4.587 4.587 4.494 0.093 RESID 11 (Y): H 7.683 7.683 7.023 0.660 RESID 12 (L): HA 4.551 4.551 4.557 -0.006 RESID 12 (L): H 7.444 7.444 7.320 0.124 RESID 13 (Q): HA 4.421 4.421 4.413 0.008 RESID 13 (Q): H 8.260 8.260 8.299 -0.039 RESID 14 (C): HA 4.906 4.906 4.716 0.190 RESID 14 (C): H 9.123 9.123 8.263 0.860 RESID 15 (C): HA 4.629 4.629 4.702 -0.073 RESID 15 (C): H 10.161 10.161 8.750 1.411 RESID 16 (D): HA 4.620 4.620 4.526 0.094 RESID 16 (D): H 8.844 8.844 8.475 0.369 RESID 17 (P): HA 4.620 4.620 4.236 0.384 RESID 18 (Y): HA 4.581 4.581 4.385 0.196 RESID 18 (Y): H 8.372 8.372 6.924 1.448 RESID 19 (H): HA 4.921 4.921 4.729 0.193 RESID 19 (H): H 9.330 9.330 7.642 1.688 RESID 20 (C): HA 4.834 4.834 4.974 -0.140 RESID 20 (C): H 9.098 9.098 9.067 0.031 RESID 21 (T): HA 4.070 4.070 4.467 -0.397 RESID 21 (T): H 9.217 9.217 8.453 0.764 RESID 22 (Q): HA 4.761 4.761 4.759 0.002 RESID 22 (Q): H 6.522 6.522 8.245 -1.723 RESID 23 (P): HA 4.060 4.060 4.461 -0.401 RESID 24 (V): HA 3.907 3.907 3.918 -0.011 RESID 24 (V): H 7.965 7.965 7.888 0.077 RESID 25 (I): HA 4.368 4.368 4.414 -0.046 RESID 25 (I): H 7.525 7.525 7.273 0.252 RESID 26 (G): H 7.909 7.909 7.875 0.034 RESID 27 (G): H 8.342 8.342 7.889 0.453 RESID 28 (I): HA 5.132 5.132 5.129 0.003 RESID 28 (I): H 8.239 8.239 8.110 0.129 RESID 29 (C): HA 4.878 4.878 5.362 -0.484 RESID 29 (C): H 7.982 7.982 8.037 -0.055 N HA C CA CB H RESID 3 (Q): ----- -0.264 ----- ----- ----- -0.471 RESID 4 (K): ----- 1.132 ----- ----- ----- 0.012 RESID 5 (G): ----- ----- ----- ----- ----- 1.149 RESID 6 (E): ----- -0.152 ----- ----- ----- 0.357 RESID 7 (Y): ----- 0.381 ----- ----- ----- -0.494 RESID 8 (C): ----- 0.432 ----- ----- ----- -0.691 RESID 9 (S): ----- -0.040 ----- ----- ----- 0.774 RESID 10 (V): ----- 0.037 ----- ----- ----- 0.386 RESID 11 (Y): ----- 0.093 ----- ----- ----- 0.660 RESID 12 (L): ----- -0.006 ----- ----- ----- 0.124 RESID 13 (Q): ----- 0.008 ----- ----- ----- -0.039 RESID 14 (C): ----- 0.190 ----- ----- ----- 0.860 RESID 15 (C): ----- -0.073 ----- ----- ----- 1.411 RESID 16 (D): ----- 0.094 ----- ----- ----- 0.369 RESID 17 (P): ----- 0.384 ----- ----- ----- ----- RESID 18 (Y): ----- 0.196 ----- ----- ----- 1.448 RESID 19 (H): ----- 0.193 ----- ----- ----- 1.688 RESID 20 (C): ----- -0.140 ----- ----- ----- 0.031 RESID 21 (T): ----- -0.397 ----- ----- ----- 0.764 RESID 22 (Q): ----- 0.002 ----- ----- ----- -1.723 RESID 23 (P): ----- -0.401 ----- ----- ----- ----- RESID 24 (V): ----- -0.011 ----- ----- ----- 0.077 RESID 25 (I): ----- -0.046 ----- ----- ----- 0.252 RESID 26 (G): ----- ----- ----- ----- ----- 0.034 RESID 27 (G): ----- ----- ----- ----- ----- 0.453 RESID 28 (I): ----- 0.003 ----- ----- ----- 0.129 RESID 29 (C): ----- -0.484 ----- ----- ----- -0.055 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 31 Average Difference: -0.001 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.789 ppm Count: 26 Average Difference: -0.326 +/- 0.733 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.611 4.611 4.624 -0.013 RESID 2 (A): H 9.061 9.061 8.348 0.713 RESID 3 (Q): HA 4.183 4.183 4.366 -0.183 RESID 3 (Q): H 7.995 7.995 8.540 -0.545 RESID 4 (K): HA 4.792 4.792 3.921 0.871 RESID 4 (K): H 7.553 7.553 8.321 -0.768 RESID 5 (G): H 9.288 9.288 8.140 1.148 RESID 6 (E): HA 4.420 4.420 4.525 -0.105 RESID 6 (E): H 7.874 7.874 7.506 0.368 RESID 7 (Y): HA 4.821 4.821 4.610 0.211 RESID 7 (Y): H 7.923 7.923 8.372 -0.449 RESID 8 (C): HA 4.869 4.869 4.665 0.204 RESID 8 (C): H 7.257 7.257 8.140 -0.883 RESID 9 (S): HA 4.708 4.708 5.113 -0.405 RESID 9 (S): H 8.833 8.833 8.460 0.373 RESID 10 (V): HA 3.754 3.754 3.780 -0.026 RESID 10 (V): H 8.302 8.302 8.190 0.112 RESID 11 (Y): HA 4.587 4.587 4.506 0.081 RESID 11 (Y): H 7.683 7.683 7.287 0.396 RESID 12 (L): HA 4.551 4.551 4.469 0.082 RESID 12 (L): H 7.444 7.444 7.571 -0.127 RESID 13 (Q): HA 4.421 4.421 4.775 -0.354 RESID 13 (Q): H 8.260 8.260 8.458 -0.198 RESID 14 (C): HA 4.906 4.906 5.061 -0.155 RESID 14 (C): H 9.123 9.123 8.625 0.498 RESID 15 (C): HA 4.629 4.629 4.651 -0.022 RESID 15 (C): H 10.161 10.161 8.542 1.619 RESID 16 (D): HA 4.620 4.620 4.813 -0.193 RESID 16 (D): H 8.844 8.844 8.499 0.345 RESID 17 (P): HA 4.620 4.620 4.267 0.353 RESID 18 (Y): HA 4.581 4.581 4.036 0.545 RESID 18 (Y): H 8.372 8.372 7.159 1.213 RESID 19 (H): HA 4.921 4.921 4.960 -0.039 RESID 19 (H): H 9.330 9.330 8.167 1.163 RESID 20 (C): HA 4.834 4.834 4.564 0.270 RESID 20 (C): H 9.098 9.098 8.985 0.113 RESID 21 (T): HA 4.070 4.070 4.269 -0.199 RESID 21 (T): H 9.217 9.217 8.758 0.459 RESID 22 (Q): HA 4.761 4.761 4.795 -0.034 RESID 22 (Q): H 6.522 6.522 8.140 -1.618 RESID 23 (P): HA 4.060 4.060 4.560 -0.500 RESID 24 (V): HA 3.907 3.907 3.939 -0.032 RESID 24 (V): H 7.965 7.965 7.871 0.094 RESID 25 (I): HA 4.368 4.368 4.480 -0.112 RESID 25 (I): H 7.525 7.525 7.483 0.042 RESID 26 (G): H 7.909 7.909 7.561 0.348 RESID 27 (G): H 8.342 8.342 7.608 0.734 RESID 28 (I): HA 5.132 5.132 5.221 -0.089 RESID 28 (I): H 8.239 8.239 8.034 0.205 RESID 29 (C): HA 4.878 4.878 5.240 -0.362 RESID 29 (C): H 7.982 7.982 8.135 -0.153 N HA C CA CB H RESID 3 (Q): ----- -0.183 ----- ----- ----- -0.545 RESID 4 (K): ----- 0.871 ----- ----- ----- -0.768 RESID 5 (G): ----- ----- ----- ----- ----- 1.148 RESID 6 (E): ----- -0.105 ----- ----- ----- 0.368 RESID 7 (Y): ----- 0.211 ----- ----- ----- -0.449 RESID 8 (C): ----- 0.204 ----- ----- ----- -0.883 RESID 9 (S): ----- -0.405 ----- ----- ----- 0.373 RESID 10 (V): ----- -0.026 ----- ----- ----- 0.112 RESID 11 (Y): ----- 0.081 ----- ----- ----- 0.396 RESID 12 (L): ----- 0.082 ----- ----- ----- -0.127 RESID 13 (Q): ----- -0.354 ----- ----- ----- -0.198 RESID 14 (C): ----- -0.155 ----- ----- ----- 0.498 RESID 15 (C): ----- -0.022 ----- ----- ----- 1.619 RESID 16 (D): ----- -0.193 ----- ----- ----- 0.345 RESID 17 (P): ----- 0.353 ----- ----- ----- ----- RESID 18 (Y): ----- 0.545 ----- ----- ----- 1.213 RESID 19 (H): ----- -0.039 ----- ----- ----- 1.163 RESID 20 (C): ----- 0.270 ----- ----- ----- 0.113 RESID 21 (T): ----- -0.199 ----- ----- ----- 0.459 RESID 22 (Q): ----- -0.034 ----- ----- ----- -1.618 RESID 23 (P): ----- -0.500 ----- ----- ----- ----- RESID 24 (V): ----- -0.032 ----- ----- ----- 0.094 RESID 25 (I): ----- -0.112 ----- ----- ----- 0.042 RESID 26 (G): ----- ----- ----- ----- ----- 0.348 RESID 27 (G): ----- ----- ----- ----- ----- 0.734 RESID 28 (I): ----- -0.089 ----- ----- ----- 0.205 RESID 29 (C): ----- -0.362 ----- ----- ----- -0.153 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 31 Average Difference: 0.030 +/- 0.411 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: 0.723 ppm Count: 26 Average Difference: -0.200 +/- 0.708 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.611 4.611 4.740 -0.129 RESID 2 (A): H 9.061 9.061 8.154 0.907 RESID 3 (Q): HA 4.183 4.183 4.458 -0.275 RESID 3 (Q): H 7.995 7.995 8.498 -0.503 RESID 4 (K): HA 4.792 4.792 3.711 1.081 RESID 4 (K): H 7.553 7.553 7.589 -0.036 RESID 5 (G): H 9.288 9.288 8.191 1.097 RESID 6 (E): HA 4.420 4.420 4.553 -0.133 RESID 6 (E): H 7.874 7.874 7.532 0.342 RESID 7 (Y): HA 4.821 4.821 4.514 0.307 RESID 7 (Y): H 7.923 7.923 8.403 -0.480 RESID 8 (C): HA 4.869 4.869 4.487 0.382 RESID 8 (C): H 7.257 7.257 7.798 -0.541 RESID 9 (S): HA 4.708 4.708 4.795 -0.087 RESID 9 (S): H 8.833 8.833 7.999 0.834 RESID 10 (V): HA 3.754 3.754 3.754 0.000 RESID 10 (V): H 8.302 8.302 8.015 0.287 RESID 11 (Y): HA 4.587 4.587 4.501 0.086 RESID 11 (Y): H 7.683 7.683 7.040 0.643 RESID 12 (L): HA 4.551 4.551 4.586 -0.035 RESID 12 (L): H 7.444 7.444 7.362 0.082 RESID 13 (Q): HA 4.421 4.421 4.387 0.034 RESID 13 (Q): H 8.260 8.260 8.260 0.000 RESID 14 (C): HA 4.906 4.906 4.730 0.176 RESID 14 (C): H 9.123 9.123 8.352 0.771 RESID 15 (C): HA 4.629 4.629 4.675 -0.046 RESID 15 (C): H 10.161 10.161 8.738 1.423 RESID 16 (D): HA 4.620 4.620 4.550 0.070 RESID 16 (D): H 8.844 8.844 8.593 0.251 RESID 17 (P): HA 4.620 4.620 4.285 0.335 RESID 18 (Y): HA 4.581 4.581 4.136 0.445 RESID 18 (Y): H 8.372 8.372 6.981 1.391 RESID 19 (H): HA 4.921 4.921 4.747 0.174 RESID 19 (H): H 9.330 9.330 7.623 1.707 RESID 20 (C): HA 4.834 4.834 5.006 -0.172 RESID 20 (C): H 9.098 9.098 8.991 0.107 RESID 21 (T): HA 4.070 4.070 4.519 -0.449 RESID 21 (T): H 9.217 9.217 8.450 0.767 RESID 22 (Q): HA 4.761 4.761 4.701 0.060 RESID 22 (Q): H 6.522 6.522 7.677 -1.155 RESID 23 (P): HA 4.060 4.060 4.243 -0.183 RESID 24 (V): HA 3.907 3.907 4.036 -0.129 RESID 24 (V): H 7.965 7.965 7.649 0.316 RESID 25 (I): HA 4.368 4.368 4.374 -0.006 RESID 25 (I): H 7.525 7.525 7.788 -0.263 RESID 26 (G): H 7.909 7.909 7.831 0.078 RESID 27 (G): H 8.342 8.342 8.412 -0.070 RESID 28 (I): HA 5.132 5.132 5.190 -0.058 RESID 28 (I): H 8.239 8.239 8.096 0.143 RESID 29 (C): HA 4.878 4.878 5.325 -0.447 RESID 29 (C): H 7.982 7.982 8.051 -0.069 N HA C CA CB H RESID 3 (Q): ----- -0.275 ----- ----- ----- -0.503 RESID 4 (K): ----- 1.081 ----- ----- ----- -0.036 RESID 5 (G): ----- ----- ----- ----- ----- 1.097 RESID 6 (E): ----- -0.133 ----- ----- ----- 0.342 RESID 7 (Y): ----- 0.307 ----- ----- ----- -0.480 RESID 8 (C): ----- 0.382 ----- ----- ----- -0.541 RESID 9 (S): ----- -0.087 ----- ----- ----- 0.834 RESID 10 (V): ----- 0.000 ----- ----- ----- 0.287 RESID 11 (Y): ----- 0.086 ----- ----- ----- 0.643 RESID 12 (L): ----- -0.035 ----- ----- ----- 0.082 RESID 13 (Q): ----- 0.034 ----- ----- ----- 0.000 RESID 14 (C): ----- 0.176 ----- ----- ----- 0.771 RESID 15 (C): ----- -0.046 ----- ----- ----- 1.423 RESID 16 (D): ----- 0.070 ----- ----- ----- 0.251 RESID 17 (P): ----- 0.335 ----- ----- ----- ----- RESID 18 (Y): ----- 0.445 ----- ----- ----- 1.391 RESID 19 (H): ----- 0.174 ----- ----- ----- 1.707 RESID 20 (C): ----- -0.172 ----- ----- ----- 0.107 RESID 21 (T): ----- -0.449 ----- ----- ----- 0.767 RESID 22 (Q): ----- 0.060 ----- ----- ----- -1.155 RESID 23 (P): ----- -0.183 ----- ----- ----- ----- RESID 24 (V): ----- -0.129 ----- ----- ----- 0.316 RESID 25 (I): ----- -0.006 ----- ----- ----- -0.263 RESID 26 (G): ----- ----- ----- ----- ----- 0.078 RESID 27 (G): ----- ----- ----- ----- ----- -0.070 RESID 28 (I): ----- -0.058 ----- ----- ----- 0.143 RESID 29 (C): ----- -0.447 ----- ----- ----- -0.069 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 31 Average Difference: -0.013 +/- 0.421 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: 0.728 ppm Count: 26 Average Difference: -0.309 +/- 0.673 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.611 4.611 4.708 -0.097 RESID 2 (A): H 9.061 9.061 8.289 0.772 RESID 3 (Q): HA 4.183 4.183 4.455 -0.272 RESID 3 (Q): H 7.995 7.995 8.477 -0.482 RESID 4 (K): HA 4.792 4.792 3.656 1.136 RESID 4 (K): H 7.553 7.553 7.734 -0.181 RESID 5 (G): H 9.288 9.288 7.886 1.402 RESID 6 (E): HA 4.420 4.420 4.556 -0.136 RESID 6 (E): H 7.874 7.874 7.552 0.322 RESID 7 (Y): HA 4.821 4.821 4.437 0.384 RESID 7 (Y): H 7.923 7.923 8.434 -0.511 RESID 8 (C): HA 4.869 4.869 4.751 0.118 RESID 8 (C): H 7.257 7.257 8.476 -1.219 RESID 9 (S): HA 4.708 4.708 4.950 -0.242 RESID 9 (S): H 8.833 8.833 8.122 0.711 RESID 10 (V): HA 3.754 3.754 3.865 -0.111 RESID 10 (V): H 8.302 8.302 7.908 0.394 RESID 11 (Y): HA 4.587 4.587 4.577 0.010 RESID 11 (Y): H 7.683 7.683 7.010 0.673 RESID 12 (L): HA 4.551 4.551 4.642 -0.091 RESID 12 (L): H 7.444 7.444 6.925 0.519 RESID 13 (Q): HA 4.421 4.421 4.533 -0.112 RESID 13 (Q): H 8.260 8.260 8.180 0.080 RESID 14 (C): HA 4.906 4.906 4.754 0.152 RESID 14 (C): H 9.123 9.123 8.347 0.776 RESID 15 (C): HA 4.629 4.629 4.601 0.028 RESID 15 (C): H 10.161 10.161 8.713 1.448 RESID 16 (D): HA 4.620 4.620 4.556 0.064 RESID 16 (D): H 8.844 8.844 8.596 0.248 RESID 17 (P): HA 4.620 4.620 4.291 0.329 RESID 18 (Y): HA 4.581 4.581 4.342 0.239 RESID 18 (Y): H 8.372 8.372 6.906 1.466 RESID 19 (H): HA 4.921 4.921 4.775 0.146 RESID 19 (H): H 9.330 9.330 7.399 1.931 RESID 20 (C): HA 4.834 4.834 4.946 -0.112 RESID 20 (C): H 9.098 9.098 9.058 0.040 RESID 21 (T): HA 4.070 4.070 4.447 -0.377 RESID 21 (T): H 9.217 9.217 8.441 0.776 RESID 22 (Q): HA 4.761 4.761 4.757 0.004 RESID 22 (Q): H 6.522 6.522 8.124 -1.602 RESID 23 (P): HA 4.060 4.060 4.511 -0.451 RESID 24 (V): HA 3.907 3.907 3.987 -0.080 RESID 24 (V): H 7.965 7.965 7.855 0.110 RESID 25 (I): HA 4.368 4.368 4.478 -0.110 RESID 25 (I): H 7.525 7.525 7.557 -0.032 RESID 26 (G): H 7.909 7.909 7.900 0.009 RESID 27 (G): H 8.342 8.342 7.840 0.502 RESID 28 (I): HA 5.132 5.132 5.074 0.058 RESID 28 (I): H 8.239 8.239 8.031 0.208 RESID 29 (C): HA 4.878 4.878 5.344 -0.466 RESID 29 (C): H 7.982 7.982 8.027 -0.045 N HA C CA CB H RESID 3 (Q): ----- -0.272 ----- ----- ----- -0.482 RESID 4 (K): ----- 1.136 ----- ----- ----- -0.181 RESID 5 (G): ----- ----- ----- ----- ----- 1.402 RESID 6 (E): ----- -0.136 ----- ----- ----- 0.322 RESID 7 (Y): ----- 0.384 ----- ----- ----- -0.511 RESID 8 (C): ----- 0.118 ----- ----- ----- -1.219 RESID 9 (S): ----- -0.242 ----- ----- ----- 0.711 RESID 10 (V): ----- -0.111 ----- ----- ----- 0.394 RESID 11 (Y): ----- 0.010 ----- ----- ----- 0.673 RESID 12 (L): ----- -0.091 ----- ----- ----- 0.519 RESID 13 (Q): ----- -0.112 ----- ----- ----- 0.080 RESID 14 (C): ----- 0.152 ----- ----- ----- 0.776 RESID 15 (C): ----- 0.028 ----- ----- ----- 1.448 RESID 16 (D): ----- 0.064 ----- ----- ----- 0.248 RESID 17 (P): ----- 0.329 ----- ----- ----- ----- RESID 18 (Y): ----- 0.239 ----- ----- ----- 1.466 RESID 19 (H): ----- 0.146 ----- ----- ----- 1.931 RESID 20 (C): ----- -0.112 ----- ----- ----- 0.040 RESID 21 (T): ----- -0.377 ----- ----- ----- 0.776 RESID 22 (Q): ----- 0.004 ----- ----- ----- -1.602 RESID 23 (P): ----- -0.451 ----- ----- ----- ----- RESID 24 (V): ----- -0.080 ----- ----- ----- 0.110 RESID 25 (I): ----- -0.110 ----- ----- ----- -0.032 RESID 26 (G): ----- ----- ----- ----- ----- 0.009 RESID 27 (G): ----- ----- ----- ----- ----- 0.502 RESID 28 (I): ----- 0.058 ----- ----- ----- 0.208 RESID 29 (C): ----- -0.466 ----- ----- ----- -0.045 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 31 Average Difference: 0.015 +/- 0.394 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: 0.836 ppm Count: 26 Average Difference: -0.320 +/- 0.788 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.611 4.611 4.648 -0.037 RESID 2 (A): H 9.061 9.061 8.001 1.060 RESID 3 (Q): HA 4.183 4.183 4.502 -0.319 RESID 3 (Q): H 7.995 7.995 8.666 -0.671 RESID 4 (K): HA 4.792 4.792 3.755 1.037 RESID 4 (K): H 7.553 7.553 7.359 0.194 RESID 5 (G): H 9.288 9.288 8.382 0.906 RESID 6 (E): HA 4.420 4.420 4.531 -0.111 RESID 6 (E): H 7.874 7.874 7.469 0.405 RESID 7 (Y): HA 4.821 4.821 4.620 0.201 RESID 7 (Y): H 7.923 7.923 8.541 -0.618 RESID 8 (C): HA 4.869 4.869 4.848 0.021 RESID 8 (C): H 7.257 7.257 8.441 -1.184 RESID 9 (S): HA 4.708 4.708 5.014 -0.306 RESID 9 (S): H 8.833 8.833 8.225 0.608 RESID 10 (V): HA 3.754 3.754 3.720 0.034 RESID 10 (V): H 8.302 8.302 8.148 0.154 RESID 11 (Y): HA 4.587 4.587 4.489 0.098 RESID 11 (Y): H 7.683 7.683 7.046 0.637 RESID 12 (L): HA 4.551 4.551 4.475 0.076 RESID 12 (L): H 7.444 7.444 7.443 0.001 RESID 13 (Q): HA 4.421 4.421 4.240 0.181 RESID 13 (Q): H 8.260 8.260 7.903 0.357 RESID 14 (C): HA 4.906 4.906 4.835 0.071 RESID 14 (C): H 9.123 9.123 8.333 0.790 RESID 15 (C): HA 4.629 4.629 4.683 -0.054 RESID 15 (C): H 10.161 10.161 8.730 1.431 RESID 16 (D): HA 4.620 4.620 4.574 0.046 RESID 16 (D): H 8.844 8.844 8.603 0.241 RESID 17 (P): HA 4.620 4.620 4.301 0.319 RESID 18 (Y): HA 4.581 4.581 4.331 0.250 RESID 18 (Y): H 8.372 8.372 6.984 1.388 RESID 19 (H): HA 4.921 4.921 4.818 0.103 RESID 19 (H): H 9.330 9.330 7.490 1.840 RESID 20 (C): HA 4.834 4.834 4.871 -0.037 RESID 20 (C): H 9.098 9.098 9.132 -0.034 RESID 21 (T): HA 4.070 4.070 4.388 -0.318 RESID 21 (T): H 9.217 9.217 8.894 0.323 RESID 22 (Q): HA 4.761 4.761 4.769 -0.008 RESID 22 (Q): H 6.522 6.522 7.820 -1.298 RESID 23 (P): HA 4.060 4.060 4.215 -0.155 RESID 24 (V): HA 3.907 3.907 4.039 -0.132 RESID 24 (V): H 7.965 7.965 7.982 -0.017 RESID 25 (I): HA 4.368 4.368 4.386 -0.018 RESID 25 (I): H 7.525 7.525 7.278 0.247 RESID 26 (G): H 7.909 7.909 7.536 0.373 RESID 27 (G): H 8.342 8.342 7.497 0.845 RESID 28 (I): HA 5.132 5.132 5.237 -0.105 RESID 28 (I): H 8.239 8.239 8.166 0.073 RESID 29 (C): HA 4.878 4.878 5.266 -0.388 RESID 29 (C): H 7.982 7.982 8.036 -0.054 N HA C CA CB H RESID 3 (Q): ----- -0.319 ----- ----- ----- -0.671 RESID 4 (K): ----- 1.037 ----- ----- ----- 0.194 RESID 5 (G): ----- ----- ----- ----- ----- 0.906 RESID 6 (E): ----- -0.111 ----- ----- ----- 0.405 RESID 7 (Y): ----- 0.201 ----- ----- ----- -0.618 RESID 8 (C): ----- 0.021 ----- ----- ----- -1.184 RESID 9 (S): ----- -0.306 ----- ----- ----- 0.608 RESID 10 (V): ----- 0.034 ----- ----- ----- 0.154 RESID 11 (Y): ----- 0.098 ----- ----- ----- 0.637 RESID 12 (L): ----- 0.076 ----- ----- ----- 0.001 RESID 13 (Q): ----- 0.181 ----- ----- ----- 0.357 RESID 14 (C): ----- 0.071 ----- ----- ----- 0.790 RESID 15 (C): ----- -0.054 ----- ----- ----- 1.431 RESID 16 (D): ----- 0.046 ----- ----- ----- 0.241 RESID 17 (P): ----- 0.319 ----- ----- ----- ----- RESID 18 (Y): ----- 0.250 ----- ----- ----- 1.388 RESID 19 (H): ----- 0.103 ----- ----- ----- 1.840 RESID 20 (C): ----- -0.037 ----- ----- ----- -0.034 RESID 21 (T): ----- -0.318 ----- ----- ----- 0.323 RESID 22 (Q): ----- -0.008 ----- ----- ----- -1.298 RESID 23 (P): ----- -0.155 ----- ----- ----- ----- RESID 24 (V): ----- -0.132 ----- ----- ----- -0.017 RESID 25 (I): ----- -0.018 ----- ----- ----- 0.247 RESID 26 (G): ----- ----- ----- ----- ----- 0.373 RESID 27 (G): ----- ----- ----- ----- ----- 0.845 RESID 28 (I): ----- -0.105 ----- ----- ----- 0.073 RESID 29 (C): ----- -0.388 ----- ----- ----- -0.054 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 31 Average Difference: 0.003 +/- 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: 0.786 ppm Count: 26 Average Difference: -0.308 +/- 0.738 ppm