For BMRB entry 25152: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.605 -0.144 RESID 2 (E): H 8.514 8.514 8.253 0.261 RESID 3 (A): HA 4.433 4.433 4.587 -0.154 RESID 3 (A): H 8.119 8.119 8.030 0.089 RESID 4 (I): HA 4.049 4.049 3.985 0.064 RESID 4 (I): H 7.883 7.883 8.376 -0.493 RESID 5 (Y): HA 4.566 4.566 4.463 0.103 RESID 5 (Y): H 7.991 7.991 7.927 0.064 RESID 6 (A): HA 4.288 4.288 4.570 -0.282 RESID 6 (A): H 8.070 8.070 7.980 0.090 RESID 7 (A): HA 4.543 4.543 4.425 0.118 RESID 7 (A): H 8.090 8.090 7.476 0.614 RESID 8 (P): HA 4.660 4.660 4.655 0.005 RESID 9 (K): HA 4.427 4.427 4.341 0.086 RESID 9 (K): H 8.215 8.215 8.385 -0.170 RESID 10 (C): HA 4.897 4.897 5.023 -0.126 RESID 10 (C): H 8.416 8.416 8.190 0.226 RESID 11 (R): HA 4.496 4.496 4.440 0.056 RESID 11 (R): H 9.500 9.500 9.412 0.088 RESID 12 (R): HA 4.790 4.790 4.671 0.119 RESID 12 (R): H 8.144 8.144 8.309 -0.165 RESID 13 (D): HA 4.205 4.205 4.446 -0.241 RESID 13 (D): H 9.262 9.262 8.836 0.426 RESID 14 (S): HA 4.370 4.370 4.212 0.158 RESID 14 (S): H 8.233 8.233 8.132 0.101 RESID 15 (D): HA 4.697 4.697 4.778 -0.081 RESID 15 (D): H 7.802 7.802 7.698 0.104 RESID 16 (C): HA 5.141 5.141 4.655 0.486 RESID 16 (C): H 8.184 8.184 7.626 0.558 RESID 17 (P): HA 4.672 4.672 4.340 0.332 RESID 18 (G): H 8.579 8.579 8.548 0.031 RESID 19 (A): HA 4.463 4.463 4.679 -0.216 RESID 19 (A): H 8.626 8.626 8.250 0.376 RESID 20 (C): HA 4.713 4.713 4.442 0.271 RESID 20 (C): H 8.172 8.172 7.766 0.406 RESID 21 (I): HA 4.501 4.501 4.628 -0.127 RESID 21 (I): H 8.947 8.947 8.820 0.127 RESID 22 (C): HA 4.934 4.934 4.560 0.374 RESID 22 (C): H 9.234 9.234 9.032 0.202 RESID 23 (R): HA 4.412 4.412 4.412 -0.000 RESID 23 (R): H 8.231 8.231 8.835 -0.604 RESID 24 (G): H 8.892 8.892 9.001 -0.109 RESID 25 (N): HA 4.748 4.748 4.796 -0.048 RESID 25 (N): H 7.912 7.912 8.026 -0.114 RESID 26 (G): H 8.406 8.406 8.104 0.302 RESID 27 (Y): HA 5.111 5.111 5.045 0.066 RESID 27 (Y): H 7.365 7.365 8.279 -0.914 RESID 28 (C): HA 5.404 5.404 5.534 -0.130 RESID 28 (C): H 8.779 8.779 8.985 -0.206 RESID 29 (G): H 9.745 9.745 8.937 0.808 RESID 30 (E): HA 4.503 4.503 4.391 0.112 RESID 30 (E): H 8.585 8.585 9.245 -0.660 RESID 31 (A): HA 4.254 4.254 4.126 0.128 RESID 31 (A): H 8.829 8.829 8.774 0.055 RESID 32 (I): HA 3.965 3.965 4.119 -0.154 RESID 32 (I): H 8.156 8.156 7.541 0.615 RESID 33 (Y): HA 4.633 4.633 4.365 0.268 RESID 33 (Y): H 7.746 7.746 8.451 -0.705 RESID 34 (A): HA 4.262 4.262 4.266 -0.004 RESID 34 (A): H 7.802 7.802 7.906 -0.104 RESID 35 (A): HA 4.544 4.544 4.543 0.001 RESID 35 (A): H 8.169 8.169 7.402 0.767 RESID 36 (P): HA 4.286 4.286 4.639 -0.353 RESID 37 (F): HA 4.605 4.605 4.821 -0.216 RESID 37 (F): H 7.820 7.820 8.016 -0.196 RESID 38 (A): HA 4.402 4.402 4.677 -0.275 RESID 38 (A): H 7.812 7.812 9.033 -1.221 N HA C CA CB H RESID 3 (A): ----- -0.154 ----- ----- ----- 0.089 RESID 4 (I): ----- 0.064 ----- ----- ----- -0.493 RESID 5 (Y): ----- 0.103 ----- ----- ----- 0.064 RESID 6 (A): ----- -0.282 ----- ----- ----- 0.090 RESID 7 (A): ----- 0.118 ----- ----- ----- 0.614 RESID 8 (P): ----- 0.005 ----- ----- ----- ----- RESID 9 (K): ----- 0.086 ----- ----- ----- -0.170 RESID 10 (C): ----- -0.126 ----- ----- ----- 0.226 RESID 11 (R): ----- 0.056 ----- ----- ----- 0.088 RESID 12 (R): ----- 0.119 ----- ----- ----- -0.165 RESID 13 (D): ----- -0.241 ----- ----- ----- 0.426 RESID 14 (S): ----- 0.158 ----- ----- ----- 0.101 RESID 15 (D): ----- -0.081 ----- ----- ----- 0.104 RESID 16 (C): ----- 0.486 ----- ----- ----- 0.558 RESID 17 (P): ----- 0.332 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.031 RESID 19 (A): ----- -0.216 ----- ----- ----- 0.376 RESID 20 (C): ----- 0.271 ----- ----- ----- 0.406 RESID 21 (I): ----- -0.127 ----- ----- ----- 0.127 RESID 22 (C): ----- 0.374 ----- ----- ----- 0.202 RESID 23 (R): ----- -0.000 ----- ----- ----- -0.604 RESID 24 (G): ----- ----- ----- ----- ----- -0.109 RESID 25 (N): ----- -0.048 ----- ----- ----- -0.114 RESID 26 (G): ----- ----- ----- ----- ----- 0.302 RESID 27 (Y): ----- 0.066 ----- ----- ----- -0.914 RESID 28 (C): ----- -0.130 ----- ----- ----- -0.206 RESID 29 (G): ----- ----- ----- ----- ----- 0.808 RESID 30 (E): ----- 0.112 ----- ----- ----- -0.660 RESID 31 (A): ----- 0.128 ----- ----- ----- 0.055 RESID 32 (I): ----- -0.154 ----- ----- ----- 0.615 RESID 33 (Y): ----- 0.268 ----- ----- ----- -0.705 RESID 34 (A): ----- -0.004 ----- ----- ----- -0.104 RESID 35 (A): ----- 0.001 ----- ----- ----- 0.767 RESID 36 (P): ----- -0.353 ----- ----- ----- ----- RESID 37 (F): ----- -0.216 ----- ----- ----- -0.196 RESID 38 (A): ----- -0.275 ----- ----- ----- -1.221 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 41 Average Difference: -0.035 +/- 0.226 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: 0.459 ppm Count: 34 Average Difference: -0.019 +/- 0.465 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.419 0.042 RESID 2 (E): H 8.514 8.514 7.948 0.566 RESID 3 (A): HA 4.433 4.433 4.497 -0.064 RESID 3 (A): H 8.119 8.119 8.212 -0.093 RESID 4 (I): HA 4.049 4.049 3.997 0.052 RESID 4 (I): H 7.883 7.883 8.467 -0.584 RESID 5 (Y): HA 4.566 4.566 4.466 0.100 RESID 5 (Y): H 7.991 7.991 7.839 0.152 RESID 6 (A): HA 4.288 4.288 4.563 -0.275 RESID 6 (A): H 8.070 8.070 7.933 0.137 RESID 7 (A): HA 4.543 4.543 4.444 0.099 RESID 7 (A): H 8.090 8.090 7.989 0.101 RESID 8 (P): HA 4.660 4.660 4.534 0.126 RESID 9 (K): HA 4.427 4.427 4.516 -0.089 RESID 9 (K): H 8.215 8.215 8.130 0.085 RESID 10 (C): HA 4.897 4.897 4.755 0.142 RESID 10 (C): H 8.416 8.416 8.447 -0.031 RESID 11 (R): HA 4.496 4.496 4.397 0.099 RESID 11 (R): H 9.500 9.500 9.431 0.069 RESID 12 (R): HA 4.790 4.790 4.734 0.056 RESID 12 (R): H 8.144 8.144 8.347 -0.203 RESID 13 (D): HA 4.205 4.205 4.442 -0.237 RESID 13 (D): H 9.262 9.262 8.810 0.452 RESID 14 (S): HA 4.370 4.370 4.220 0.150 RESID 14 (S): H 8.233 8.233 8.152 0.081 RESID 15 (D): HA 4.697 4.697 4.668 0.029 RESID 15 (D): H 7.802 7.802 7.894 -0.092 RESID 16 (C): HA 5.141 5.141 4.929 0.212 RESID 16 (C): H 8.184 8.184 7.724 0.460 RESID 17 (P): HA 4.672 4.672 4.493 0.179 RESID 18 (G): H 8.579 8.579 8.677 -0.098 RESID 19 (A): HA 4.463 4.463 4.492 -0.029 RESID 19 (A): H 8.626 8.626 8.185 0.441 RESID 20 (C): HA 4.713 4.713 4.548 0.165 RESID 20 (C): H 8.172 8.172 7.815 0.357 RESID 21 (I): HA 4.501 4.501 4.698 -0.197 RESID 21 (I): H 8.947 8.947 8.869 0.078 RESID 22 (C): HA 4.934 4.934 4.659 0.275 RESID 22 (C): H 9.234 9.234 8.883 0.351 RESID 23 (R): HA 4.412 4.412 4.385 0.027 RESID 23 (R): H 8.231 8.231 8.710 -0.479 RESID 24 (G): H 8.892 8.892 8.840 0.052 RESID 25 (N): HA 4.748 4.748 4.771 -0.023 RESID 25 (N): H 7.912 7.912 7.974 -0.062 RESID 26 (G): H 8.406 8.406 8.046 0.360 RESID 27 (Y): HA 5.111 5.111 5.129 -0.018 RESID 27 (Y): H 7.365 7.365 8.250 -0.885 RESID 28 (C): HA 5.404 5.404 5.273 0.131 RESID 28 (C): H 8.779 8.779 8.844 -0.065 RESID 29 (G): H 9.745 9.745 8.773 0.972 RESID 30 (E): HA 4.503 4.503 4.469 0.034 RESID 30 (E): H 8.585 8.585 8.534 0.051 RESID 31 (A): HA 4.254 4.254 4.146 0.108 RESID 31 (A): H 8.829 8.829 8.693 0.136 RESID 32 (I): HA 3.965 3.965 3.952 0.013 RESID 32 (I): H 8.156 8.156 7.447 0.709 RESID 33 (Y): HA 4.633 4.633 4.217 0.416 RESID 33 (Y): H 7.746 7.746 8.317 -0.571 RESID 34 (A): HA 4.262 4.262 4.512 -0.250 RESID 34 (A): H 7.802 7.802 7.714 0.088 RESID 35 (A): HA 4.544 4.544 4.452 0.092 RESID 35 (A): H 8.169 8.169 8.906 -0.737 RESID 36 (P): HA 4.286 4.286 4.247 0.039 RESID 37 (F): HA 4.605 4.605 4.553 0.052 RESID 37 (F): H 7.820 7.820 8.072 -0.252 RESID 38 (A): HA 4.402 4.402 4.411 -0.009 RESID 38 (A): H 7.812 7.812 8.385 -0.573 N HA C CA CB H RESID 3 (A): ----- -0.064 ----- ----- ----- -0.093 RESID 4 (I): ----- 0.052 ----- ----- ----- -0.584 RESID 5 (Y): ----- 0.100 ----- ----- ----- 0.152 RESID 6 (A): ----- -0.275 ----- ----- ----- 0.137 RESID 7 (A): ----- 0.099 ----- ----- ----- 0.101 RESID 8 (P): ----- 0.126 ----- ----- ----- ----- RESID 9 (K): ----- -0.089 ----- ----- ----- 0.085 RESID 10 (C): ----- 0.142 ----- ----- ----- -0.031 RESID 11 (R): ----- 0.099 ----- ----- ----- 0.069 RESID 12 (R): ----- 0.056 ----- ----- ----- -0.203 RESID 13 (D): ----- -0.237 ----- ----- ----- 0.452 RESID 14 (S): ----- 0.150 ----- ----- ----- 0.081 RESID 15 (D): ----- 0.029 ----- ----- ----- -0.092 RESID 16 (C): ----- 0.212 ----- ----- ----- 0.460 RESID 17 (P): ----- 0.179 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.098 RESID 19 (A): ----- -0.029 ----- ----- ----- 0.441 RESID 20 (C): ----- 0.165 ----- ----- ----- 0.357 RESID 21 (I): ----- -0.197 ----- ----- ----- 0.078 RESID 22 (C): ----- 0.275 ----- ----- ----- 0.351 RESID 23 (R): ----- 0.027 ----- ----- ----- -0.479 RESID 24 (G): ----- ----- ----- ----- ----- 0.052 RESID 25 (N): ----- -0.023 ----- ----- ----- -0.062 RESID 26 (G): ----- ----- ----- ----- ----- 0.360 RESID 27 (Y): ----- -0.018 ----- ----- ----- -0.885 RESID 28 (C): ----- 0.131 ----- ----- ----- -0.065 RESID 29 (G): ----- ----- ----- ----- ----- 0.972 RESID 30 (E): ----- 0.034 ----- ----- ----- 0.051 RESID 31 (A): ----- 0.108 ----- ----- ----- 0.136 RESID 32 (I): ----- 0.013 ----- ----- ----- 0.709 RESID 33 (Y): ----- 0.416 ----- ----- ----- -0.571 RESID 34 (A): ----- -0.250 ----- ----- ----- 0.088 RESID 35 (A): ----- 0.092 ----- ----- ----- -0.737 RESID 36 (P): ----- 0.039 ----- ----- ----- ----- RESID 37 (F): ----- 0.052 ----- ----- ----- -0.252 RESID 38 (A): ----- -0.009 ----- ----- ----- -0.573 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 41 Average Difference: -0.077 +/- 0.177 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: 0.404 ppm Count: 34 Average Difference: -0.029 +/- 0.409 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.433 0.028 RESID 2 (E): H 8.514 8.514 8.613 -0.099 RESID 3 (A): HA 4.433 4.433 4.902 -0.469 RESID 3 (A): H 8.119 8.119 8.568 -0.449 RESID 4 (I): HA 4.049 4.049 4.000 0.049 RESID 4 (I): H 7.883 7.883 8.197 -0.314 RESID 5 (Y): HA 4.566 4.566 4.629 -0.063 RESID 5 (Y): H 7.991 7.991 7.865 0.126 RESID 6 (A): HA 4.288 4.288 4.542 -0.254 RESID 6 (A): H 8.070 8.070 7.832 0.238 RESID 7 (A): HA 4.543 4.543 4.523 0.020 RESID 7 (A): H 8.090 8.090 8.275 -0.185 RESID 8 (P): HA 4.660 4.660 4.482 0.178 RESID 9 (K): HA 4.427 4.427 5.032 -0.605 RESID 9 (K): H 8.215 8.215 8.264 -0.049 RESID 10 (C): HA 4.897 4.897 4.789 0.108 RESID 10 (C): H 8.416 8.416 8.340 0.076 RESID 11 (R): HA 4.496 4.496 4.470 0.026 RESID 11 (R): H 9.500 9.500 9.276 0.224 RESID 12 (R): HA 4.790 4.790 4.763 0.027 RESID 12 (R): H 8.144 8.144 8.605 -0.461 RESID 13 (D): HA 4.205 4.205 4.390 -0.185 RESID 13 (D): H 9.262 9.262 8.840 0.422 RESID 14 (S): HA 4.370 4.370 4.230 0.140 RESID 14 (S): H 8.233 8.233 8.222 0.011 RESID 15 (D): HA 4.697 4.697 4.708 -0.011 RESID 15 (D): H 7.802 7.802 7.867 -0.065 RESID 16 (C): HA 5.141 5.141 4.819 0.322 RESID 16 (C): H 8.184 8.184 7.686 0.498 RESID 17 (P): HA 4.672 4.672 4.409 0.263 RESID 18 (G): H 8.579 8.579 8.616 -0.037 RESID 19 (A): HA 4.463 4.463 4.542 -0.079 RESID 19 (A): H 8.626 8.626 8.326 0.300 RESID 20 (C): HA 4.713 4.713 4.526 0.187 RESID 20 (C): H 8.172 8.172 7.690 0.482 RESID 21 (I): HA 4.501 4.501 4.619 -0.118 RESID 21 (I): H 8.947 8.947 8.365 0.582 RESID 22 (C): HA 4.934 4.934 4.585 0.349 RESID 22 (C): H 9.234 9.234 9.011 0.223 RESID 23 (R): HA 4.412 4.412 4.510 -0.098 RESID 23 (R): H 8.231 8.231 8.981 -0.750 RESID 24 (G): H 8.892 8.892 8.911 -0.019 RESID 25 (N): HA 4.748 4.748 4.712 0.036 RESID 25 (N): H 7.912 7.912 7.876 0.036 RESID 26 (G): H 8.406 8.406 8.050 0.356 RESID 27 (Y): HA 5.111 5.111 5.489 -0.378 RESID 27 (Y): H 7.365 7.365 8.312 -0.947 RESID 28 (C): HA 5.404 5.404 5.517 -0.113 RESID 28 (C): H 8.779 8.779 8.766 0.013 RESID 29 (G): H 9.745 9.745 8.967 0.778 RESID 30 (E): HA 4.503 4.503 4.403 0.100 RESID 30 (E): H 8.585 8.585 8.709 -0.124 RESID 31 (A): HA 4.254 4.254 4.173 0.081 RESID 31 (A): H 8.829 8.829 8.677 0.152 RESID 32 (I): HA 3.965 3.965 4.260 -0.295 RESID 32 (I): H 8.156 8.156 7.477 0.679 RESID 33 (Y): HA 4.633 4.633 4.255 0.378 RESID 33 (Y): H 7.746 7.746 8.992 -1.246 RESID 34 (A): HA 4.262 4.262 4.302 -0.040 RESID 34 (A): H 7.802 7.802 8.303 -0.501 RESID 35 (A): HA 4.544 4.544 4.440 0.104 RESID 35 (A): H 8.169 8.169 7.206 0.963 RESID 36 (P): HA 4.286 4.286 4.242 0.044 RESID 37 (F): HA 4.605 4.605 4.655 -0.050 RESID 37 (F): H 7.820 7.820 7.796 0.024 RESID 38 (A): HA 4.402 4.402 4.198 0.204 RESID 38 (A): H 7.812 7.812 8.478 -0.666 N HA C CA CB H RESID 3 (A): ----- -0.469 ----- ----- ----- -0.449 RESID 4 (I): ----- 0.049 ----- ----- ----- -0.314 RESID 5 (Y): ----- -0.063 ----- ----- ----- 0.126 RESID 6 (A): ----- -0.254 ----- ----- ----- 0.238 RESID 7 (A): ----- 0.020 ----- ----- ----- -0.185 RESID 8 (P): ----- 0.178 ----- ----- ----- ----- RESID 9 (K): ----- -0.605 ----- ----- ----- -0.049 RESID 10 (C): ----- 0.108 ----- ----- ----- 0.076 RESID 11 (R): ----- 0.026 ----- ----- ----- 0.224 RESID 12 (R): ----- 0.027 ----- ----- ----- -0.461 RESID 13 (D): ----- -0.185 ----- ----- ----- 0.422 RESID 14 (S): ----- 0.140 ----- ----- ----- 0.011 RESID 15 (D): ----- -0.011 ----- ----- ----- -0.065 RESID 16 (C): ----- 0.322 ----- ----- ----- 0.498 RESID 17 (P): ----- 0.263 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.037 RESID 19 (A): ----- -0.079 ----- ----- ----- 0.300 RESID 20 (C): ----- 0.187 ----- ----- ----- 0.482 RESID 21 (I): ----- -0.118 ----- ----- ----- 0.582 RESID 22 (C): ----- 0.349 ----- ----- ----- 0.223 RESID 23 (R): ----- -0.098 ----- ----- ----- -0.750 RESID 24 (G): ----- ----- ----- ----- ----- -0.019 RESID 25 (N): ----- 0.036 ----- ----- ----- 0.036 RESID 26 (G): ----- ----- ----- ----- ----- 0.356 RESID 27 (Y): ----- -0.378 ----- ----- ----- -0.947 RESID 28 (C): ----- -0.113 ----- ----- ----- 0.013 RESID 29 (G): ----- ----- ----- ----- ----- 0.778 RESID 30 (E): ----- 0.100 ----- ----- ----- -0.124 RESID 31 (A): ----- 0.081 ----- ----- ----- 0.152 RESID 32 (I): ----- -0.295 ----- ----- ----- 0.679 RESID 33 (Y): ----- 0.378 ----- ----- ----- -1.246 RESID 34 (A): ----- -0.040 ----- ----- ----- -0.501 RESID 35 (A): ----- 0.104 ----- ----- ----- 0.963 RESID 36 (P): ----- 0.044 ----- ----- ----- ----- RESID 37 (F): ----- -0.050 ----- ----- ----- 0.024 RESID 38 (A): ----- 0.204 ----- ----- ----- -0.666 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 41 Average Difference: -0.037 +/- 0.241 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: 0.476 ppm Count: 34 Average Difference: -0.008 +/- 0.483 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.575 -0.114 RESID 2 (E): H 8.514 8.514 8.259 0.255 RESID 3 (A): HA 4.433 4.433 4.429 0.004 RESID 3 (A): H 8.119 8.119 8.634 -0.515 RESID 4 (I): HA 4.049 4.049 4.020 0.029 RESID 4 (I): H 7.883 7.883 8.334 -0.451 RESID 5 (Y): HA 4.566 4.566 4.478 0.088 RESID 5 (Y): H 7.991 7.991 8.241 -0.250 RESID 6 (A): HA 4.288 4.288 4.325 -0.037 RESID 6 (A): H 8.070 8.070 7.549 0.521 RESID 7 (A): HA 4.543 4.543 4.610 -0.067 RESID 7 (A): H 8.090 8.090 8.322 -0.232 RESID 8 (P): HA 4.660 4.660 4.497 0.163 RESID 9 (K): HA 4.427 4.427 4.416 0.011 RESID 9 (K): H 8.215 8.215 8.276 -0.061 RESID 10 (C): HA 4.897 4.897 4.695 0.202 RESID 10 (C): H 8.416 8.416 8.521 -0.105 RESID 11 (R): HA 4.496 4.496 4.522 -0.026 RESID 11 (R): H 9.500 9.500 9.504 -0.004 RESID 12 (R): HA 4.790 4.790 4.816 -0.026 RESID 12 (R): H 8.144 8.144 8.675 -0.531 RESID 13 (D): HA 4.205 4.205 4.494 -0.289 RESID 13 (D): H 9.262 9.262 8.832 0.430 RESID 14 (S): HA 4.370 4.370 4.255 0.115 RESID 14 (S): H 8.233 8.233 8.127 0.106 RESID 15 (D): HA 4.697 4.697 4.647 0.050 RESID 15 (D): H 7.802 7.802 7.853 -0.051 RESID 16 (C): HA 5.141 5.141 4.733 0.408 RESID 16 (C): H 8.184 8.184 7.670 0.514 RESID 17 (P): HA 4.672 4.672 4.480 0.192 RESID 18 (G): H 8.579 8.579 8.792 -0.213 RESID 19 (A): HA 4.463 4.463 4.214 0.249 RESID 19 (A): H 8.626 8.626 7.962 0.664 RESID 20 (C): HA 4.713 4.713 4.570 0.143 RESID 20 (C): H 8.172 8.172 7.726 0.446 RESID 21 (I): HA 4.501 4.501 4.692 -0.191 RESID 21 (I): H 8.947 8.947 8.799 0.148 RESID 22 (C): HA 4.934 4.934 4.528 0.406 RESID 22 (C): H 9.234 9.234 8.920 0.314 RESID 23 (R): HA 4.412 4.412 4.519 -0.107 RESID 23 (R): H 8.231 8.231 8.839 -0.608 RESID 24 (G): H 8.892 8.892 8.878 0.014 RESID 25 (N): HA 4.748 4.748 4.757 -0.009 RESID 25 (N): H 7.912 7.912 7.937 -0.025 RESID 26 (G): H 8.406 8.406 8.268 0.139 RESID 27 (Y): HA 5.111 5.111 5.172 -0.061 RESID 27 (Y): H 7.365 7.365 8.264 -0.899 RESID 28 (C): HA 5.404 5.404 5.386 0.018 RESID 28 (C): H 8.779 8.779 8.751 0.028 RESID 29 (G): H 9.745 9.745 8.788 0.957 RESID 30 (E): HA 4.503 4.503 4.607 -0.104 RESID 30 (E): H 8.585 8.585 8.816 -0.231 RESID 31 (A): HA 4.254 4.254 4.374 -0.120 RESID 31 (A): H 8.829 8.829 8.508 0.321 RESID 32 (I): HA 3.965 3.965 4.298 -0.333 RESID 32 (I): H 8.156 8.156 7.391 0.765 RESID 33 (Y): HA 4.633 4.633 4.776 -0.142 RESID 33 (Y): H 7.746 7.746 8.499 -0.753 RESID 34 (A): HA 4.262 4.262 4.585 -0.323 RESID 34 (A): H 7.802 7.802 8.730 -0.928 RESID 35 (A): HA 4.544 4.544 4.461 0.083 RESID 35 (A): H 8.169 8.169 7.788 0.381 RESID 36 (P): HA 4.286 4.286 4.400 -0.114 RESID 37 (F): HA 4.605 4.605 4.641 -0.036 RESID 37 (F): H 7.820 7.820 7.677 0.143 RESID 38 (A): HA 4.402 4.402 4.253 0.149 RESID 38 (A): H 7.812 7.812 8.160 -0.348 N HA C CA CB H RESID 3 (A): ----- 0.004 ----- ----- ----- -0.515 RESID 4 (I): ----- 0.029 ----- ----- ----- -0.451 RESID 5 (Y): ----- 0.088 ----- ----- ----- -0.250 RESID 6 (A): ----- -0.037 ----- ----- ----- 0.521 RESID 7 (A): ----- -0.067 ----- ----- ----- -0.232 RESID 8 (P): ----- 0.163 ----- ----- ----- ----- RESID 9 (K): ----- 0.011 ----- ----- ----- -0.061 RESID 10 (C): ----- 0.202 ----- ----- ----- -0.105 RESID 11 (R): ----- -0.026 ----- ----- ----- -0.004 RESID 12 (R): ----- -0.026 ----- ----- ----- -0.531 RESID 13 (D): ----- -0.289 ----- ----- ----- 0.430 RESID 14 (S): ----- 0.115 ----- ----- ----- 0.106 RESID 15 (D): ----- 0.050 ----- ----- ----- -0.051 RESID 16 (C): ----- 0.408 ----- ----- ----- 0.514 RESID 17 (P): ----- 0.192 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.213 RESID 19 (A): ----- 0.249 ----- ----- ----- 0.664 RESID 20 (C): ----- 0.143 ----- ----- ----- 0.446 RESID 21 (I): ----- -0.191 ----- ----- ----- 0.148 RESID 22 (C): ----- 0.406 ----- ----- ----- 0.314 RESID 23 (R): ----- -0.107 ----- ----- ----- -0.608 RESID 24 (G): ----- ----- ----- ----- ----- 0.014 RESID 25 (N): ----- -0.009 ----- ----- ----- -0.025 RESID 26 (G): ----- ----- ----- ----- ----- 0.139 RESID 27 (Y): ----- -0.061 ----- ----- ----- -0.899 RESID 28 (C): ----- 0.018 ----- ----- ----- 0.028 RESID 29 (G): ----- ----- ----- ----- ----- 0.957 RESID 30 (E): ----- -0.104 ----- ----- ----- -0.231 RESID 31 (A): ----- -0.120 ----- ----- ----- 0.321 RESID 32 (I): ----- -0.333 ----- ----- ----- 0.765 RESID 33 (Y): ----- -0.142 ----- ----- ----- -0.753 RESID 34 (A): ----- -0.323 ----- ----- ----- -0.928 RESID 35 (A): ----- 0.083 ----- ----- ----- 0.381 RESID 36 (P): ----- -0.114 ----- ----- ----- ----- RESID 37 (F): ----- -0.036 ----- ----- ----- 0.143 RESID 38 (A): ----- 0.149 ----- ----- ----- -0.348 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 41 Average Difference: -0.042 +/- 0.212 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: 0.456 ppm Count: 34 Average Difference: 0.002 +/- 0.462 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.592 -0.131 RESID 2 (E): H 8.514 8.514 8.451 0.063 RESID 3 (A): HA 4.433 4.433 4.597 -0.164 RESID 3 (A): H 8.119 8.119 8.947 -0.828 RESID 4 (I): HA 4.049 4.049 4.122 -0.073 RESID 4 (I): H 7.883 7.883 8.296 -0.413 RESID 5 (Y): HA 4.566 4.566 4.503 0.063 RESID 5 (Y): H 7.991 7.991 8.064 -0.073 RESID 6 (A): HA 4.288 4.288 4.550 -0.262 RESID 6 (A): H 8.070 8.070 7.444 0.626 RESID 7 (A): HA 4.543 4.543 4.681 -0.138 RESID 7 (A): H 8.090 8.090 8.352 -0.262 RESID 8 (P): HA 4.660 4.660 4.693 -0.033 RESID 9 (K): HA 4.427 4.427 5.171 -0.744 RESID 9 (K): H 8.215 8.215 8.392 -0.177 RESID 10 (C): HA 4.897 4.897 4.790 0.107 RESID 10 (C): H 8.416 8.416 8.666 -0.250 RESID 11 (R): HA 4.496 4.496 4.461 0.035 RESID 11 (R): H 9.500 9.500 9.035 0.465 RESID 12 (R): HA 4.790 4.790 4.714 0.076 RESID 12 (R): H 8.144 8.144 8.602 -0.458 RESID 13 (D): HA 4.205 4.205 4.368 -0.163 RESID 13 (D): H 9.262 9.262 8.848 0.414 RESID 14 (S): HA 4.370 4.370 4.198 0.172 RESID 14 (S): H 8.233 8.233 8.077 0.156 RESID 15 (D): HA 4.697 4.697 4.622 0.075 RESID 15 (D): H 7.802 7.802 7.895 -0.093 RESID 16 (C): HA 5.141 5.141 4.752 0.389 RESID 16 (C): H 8.184 8.184 7.595 0.589 RESID 17 (P): HA 4.672 4.672 4.439 0.233 RESID 18 (G): H 8.579 8.579 8.655 -0.076 RESID 19 (A): HA 4.463 4.463 4.415 0.048 RESID 19 (A): H 8.626 8.626 7.828 0.798 RESID 20 (C): HA 4.713 4.713 4.510 0.203 RESID 20 (C): H 8.172 8.172 7.650 0.522 RESID 21 (I): HA 4.501 4.501 4.702 -0.201 RESID 21 (I): H 8.947 8.947 8.753 0.194 RESID 22 (C): HA 4.934 4.934 4.585 0.349 RESID 22 (C): H 9.234 9.234 8.955 0.279 RESID 23 (R): HA 4.412 4.412 4.554 -0.142 RESID 23 (R): H 8.231 8.231 8.945 -0.714 RESID 24 (G): H 8.892 8.892 8.899 -0.007 RESID 25 (N): HA 4.748 4.748 4.749 -0.001 RESID 25 (N): H 7.912 7.912 7.875 0.037 RESID 26 (G): H 8.406 8.406 8.082 0.324 RESID 27 (Y): HA 5.111 5.111 5.526 -0.415 RESID 27 (Y): H 7.365 7.365 8.502 -1.137 RESID 28 (C): HA 5.404 5.404 5.465 -0.061 RESID 28 (C): H 8.779 8.779 8.787 -0.008 RESID 29 (G): H 9.745 9.745 8.822 0.923 RESID 30 (E): HA 4.503 4.503 4.183 0.320 RESID 30 (E): H 8.585 8.585 8.707 -0.122 RESID 31 (A): HA 4.254 4.254 4.512 -0.258 RESID 31 (A): H 8.829 8.829 8.824 0.005 RESID 32 (I): HA 3.965 3.965 4.428 -0.463 RESID 32 (I): H 8.156 8.156 8.273 -0.117 RESID 33 (Y): HA 4.633 4.633 4.424 0.209 RESID 33 (Y): H 7.746 7.746 8.285 -0.539 RESID 34 (A): HA 4.262 4.262 4.142 0.120 RESID 34 (A): H 7.802 7.802 8.284 -0.482 RESID 35 (A): HA 4.544 4.544 4.614 -0.070 RESID 35 (A): H 8.169 8.169 8.952 -0.783 RESID 36 (P): HA 4.286 4.286 4.213 0.073 RESID 37 (F): HA 4.605 4.605 4.558 0.047 RESID 37 (F): H 7.820 7.820 8.042 -0.222 RESID 38 (A): HA 4.402 4.402 4.303 0.099 RESID 38 (A): H 7.812 7.812 8.142 -0.330 N HA C CA CB H RESID 3 (A): ----- -0.164 ----- ----- ----- -0.828 RESID 4 (I): ----- -0.073 ----- ----- ----- -0.413 RESID 5 (Y): ----- 0.063 ----- ----- ----- -0.073 RESID 6 (A): ----- -0.262 ----- ----- ----- 0.626 RESID 7 (A): ----- -0.138 ----- ----- ----- -0.262 RESID 8 (P): ----- -0.033 ----- ----- ----- ----- RESID 9 (K): ----- -0.744 ----- ----- ----- -0.177 RESID 10 (C): ----- 0.107 ----- ----- ----- -0.250 RESID 11 (R): ----- 0.035 ----- ----- ----- 0.465 RESID 12 (R): ----- 0.076 ----- ----- ----- -0.458 RESID 13 (D): ----- -0.163 ----- ----- ----- 0.414 RESID 14 (S): ----- 0.172 ----- ----- ----- 0.156 RESID 15 (D): ----- 0.075 ----- ----- ----- -0.093 RESID 16 (C): ----- 0.389 ----- ----- ----- 0.589 RESID 17 (P): ----- 0.233 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.076 RESID 19 (A): ----- 0.048 ----- ----- ----- 0.798 RESID 20 (C): ----- 0.203 ----- ----- ----- 0.522 RESID 21 (I): ----- -0.201 ----- ----- ----- 0.194 RESID 22 (C): ----- 0.349 ----- ----- ----- 0.279 RESID 23 (R): ----- -0.142 ----- ----- ----- -0.714 RESID 24 (G): ----- ----- ----- ----- ----- -0.007 RESID 25 (N): ----- -0.001 ----- ----- ----- 0.037 RESID 26 (G): ----- ----- ----- ----- ----- 0.324 RESID 27 (Y): ----- -0.415 ----- ----- ----- -1.137 RESID 28 (C): ----- -0.061 ----- ----- ----- -0.008 RESID 29 (G): ----- ----- ----- ----- ----- 0.923 RESID 30 (E): ----- 0.320 ----- ----- ----- -0.122 RESID 31 (A): ----- -0.258 ----- ----- ----- 0.005 RESID 32 (I): ----- -0.463 ----- ----- ----- -0.117 RESID 33 (Y): ----- 0.209 ----- ----- ----- -0.539 RESID 34 (A): ----- 0.120 ----- ----- ----- -0.482 RESID 35 (A): ----- -0.070 ----- ----- ----- -0.783 RESID 36 (P): ----- 0.073 ----- ----- ----- ----- RESID 37 (F): ----- 0.047 ----- ----- ----- -0.222 RESID 38 (A): ----- 0.099 ----- ----- ----- -0.330 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 41 Average Difference: -0.013 +/- 0.257 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: 0.470 ppm Count: 34 Average Difference: 0.050 +/- 0.474 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.403 0.058 RESID 2 (E): H 8.514 8.514 8.117 0.397 RESID 3 (A): HA 4.433 4.433 4.572 -0.139 RESID 3 (A): H 8.119 8.119 8.056 0.063 RESID 4 (I): HA 4.049 4.049 4.083 -0.034 RESID 4 (I): H 7.883 7.883 8.363 -0.480 RESID 5 (Y): HA 4.566 4.566 4.488 0.078 RESID 5 (Y): H 7.991 7.991 7.914 0.077 RESID 6 (A): HA 4.288 4.288 4.509 -0.221 RESID 6 (A): H 8.070 8.070 7.731 0.339 RESID 7 (A): HA 4.543 4.543 4.581 -0.038 RESID 7 (A): H 8.090 8.090 7.995 0.095 RESID 8 (P): HA 4.660 4.660 4.460 0.200 RESID 9 (K): HA 4.427 4.427 4.504 -0.077 RESID 9 (K): H 8.215 8.215 8.307 -0.092 RESID 10 (C): HA 4.897 4.897 4.908 -0.011 RESID 10 (C): H 8.416 8.416 8.444 -0.028 RESID 11 (R): HA 4.496 4.496 4.395 0.101 RESID 11 (R): H 9.500 9.500 9.190 0.310 RESID 12 (R): HA 4.790 4.790 4.720 0.070 RESID 12 (R): H 8.144 8.144 8.682 -0.538 RESID 13 (D): HA 4.205 4.205 4.455 -0.250 RESID 13 (D): H 9.262 9.262 8.844 0.418 RESID 14 (S): HA 4.370 4.370 4.242 0.128 RESID 14 (S): H 8.233 8.233 8.268 -0.035 RESID 15 (D): HA 4.697 4.697 4.771 -0.074 RESID 15 (D): H 7.802 7.802 7.732 0.070 RESID 16 (C): HA 5.141 5.141 4.807 0.334 RESID 16 (C): H 8.184 8.184 7.691 0.493 RESID 17 (P): HA 4.672 4.672 4.450 0.222 RESID 18 (G): H 8.579 8.579 8.582 -0.003 RESID 19 (A): HA 4.463 4.463 4.565 -0.102 RESID 19 (A): H 8.626 8.626 8.364 0.262 RESID 20 (C): HA 4.713 4.713 4.668 0.045 RESID 20 (C): H 8.172 8.172 7.765 0.407 RESID 21 (I): HA 4.501 4.501 4.730 -0.229 RESID 21 (I): H 8.947 8.947 8.891 0.056 RESID 22 (C): HA 4.934 4.934 4.591 0.343 RESID 22 (C): H 9.234 9.234 8.894 0.340 RESID 23 (R): HA 4.412 4.412 4.589 -0.177 RESID 23 (R): H 8.231 8.231 8.879 -0.648 RESID 24 (G): H 8.892 8.892 8.942 -0.050 RESID 25 (N): HA 4.748 4.748 4.783 -0.035 RESID 25 (N): H 7.912 7.912 8.020 -0.108 RESID 26 (G): H 8.406 8.406 7.977 0.429 RESID 27 (Y): HA 5.111 5.111 5.203 -0.092 RESID 27 (Y): H 7.365 7.365 8.636 -1.271 RESID 28 (C): HA 5.404 5.404 5.322 0.082 RESID 28 (C): H 8.779 8.779 8.647 0.132 RESID 29 (G): H 9.745 9.745 8.851 0.894 RESID 30 (E): HA 4.503 4.503 4.280 0.223 RESID 30 (E): H 8.585 8.585 8.754 -0.169 RESID 31 (A): HA 4.254 4.254 4.365 -0.111 RESID 31 (A): H 8.829 8.829 8.049 0.780 RESID 32 (I): HA 3.965 3.965 4.219 -0.254 RESID 32 (I): H 8.156 8.156 8.123 0.033 RESID 33 (Y): HA 4.633 4.633 4.470 0.163 RESID 33 (Y): H 7.746 7.746 8.348 -0.602 RESID 34 (A): HA 4.262 4.262 4.288 -0.026 RESID 34 (A): H 7.802 7.802 7.937 -0.135 RESID 35 (A): HA 4.544 4.544 4.559 -0.015 RESID 35 (A): H 8.169 8.169 7.876 0.293 RESID 36 (P): HA 4.286 4.286 4.623 -0.337 RESID 37 (F): HA 4.605 4.605 4.683 -0.078 RESID 37 (F): H 7.820 7.820 9.705 -1.885 RESID 38 (A): HA 4.402 4.402 4.498 -0.096 RESID 38 (A): H 7.812 7.812 9.233 -1.421 N HA C CA CB H RESID 3 (A): ----- -0.139 ----- ----- ----- 0.063 RESID 4 (I): ----- -0.034 ----- ----- ----- -0.480 RESID 5 (Y): ----- 0.078 ----- ----- ----- 0.077 RESID 6 (A): ----- -0.221 ----- ----- ----- 0.339 RESID 7 (A): ----- -0.038 ----- ----- ----- 0.095 RESID 8 (P): ----- 0.200 ----- ----- ----- ----- RESID 9 (K): ----- -0.077 ----- ----- ----- -0.092 RESID 10 (C): ----- -0.011 ----- ----- ----- -0.028 RESID 11 (R): ----- 0.101 ----- ----- ----- 0.310 RESID 12 (R): ----- 0.070 ----- ----- ----- -0.538 RESID 13 (D): ----- -0.250 ----- ----- ----- 0.418 RESID 14 (S): ----- 0.128 ----- ----- ----- -0.035 RESID 15 (D): ----- -0.074 ----- ----- ----- 0.070 RESID 16 (C): ----- 0.334 ----- ----- ----- 0.493 RESID 17 (P): ----- 0.222 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.003 RESID 19 (A): ----- -0.102 ----- ----- ----- 0.262 RESID 20 (C): ----- 0.045 ----- ----- ----- 0.407 RESID 21 (I): ----- -0.229 ----- ----- ----- 0.056 RESID 22 (C): ----- 0.343 ----- ----- ----- 0.340 RESID 23 (R): ----- -0.177 ----- ----- ----- -0.648 RESID 24 (G): ----- ----- ----- ----- ----- -0.050 RESID 25 (N): ----- -0.035 ----- ----- ----- -0.108 RESID 26 (G): ----- ----- ----- ----- ----- 0.429 RESID 27 (Y): ----- -0.092 ----- ----- ----- -1.271 RESID 28 (C): ----- 0.082 ----- ----- ----- 0.132 RESID 29 (G): ----- ----- ----- ----- ----- 0.894 RESID 30 (E): ----- 0.223 ----- ----- ----- -0.169 RESID 31 (A): ----- -0.111 ----- ----- ----- 0.780 RESID 32 (I): ----- -0.254 ----- ----- ----- 0.033 RESID 33 (Y): ----- 0.163 ----- ----- ----- -0.602 RESID 34 (A): ----- -0.026 ----- ----- ----- -0.135 RESID 35 (A): ----- -0.015 ----- ----- ----- 0.293 RESID 36 (P): ----- -0.337 ----- ----- ----- ----- RESID 37 (F): ----- -0.078 ----- ----- ----- -1.885 RESID 38 (A): ----- -0.096 ----- ----- ----- -1.421 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 41 Average Difference: -0.023 +/- 0.203 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: 0.046 +/- 0.586 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.507 -0.046 RESID 2 (E): H 8.514 8.514 7.704 0.810 RESID 3 (A): HA 4.433 4.433 4.710 -0.277 RESID 3 (A): H 8.119 8.119 8.557 -0.438 RESID 4 (I): HA 4.049 4.049 3.993 0.056 RESID 4 (I): H 7.883 7.883 8.520 -0.637 RESID 5 (Y): HA 4.566 4.566 4.436 0.130 RESID 5 (Y): H 7.991 7.991 7.816 0.175 RESID 6 (A): HA 4.288 4.288 4.445 -0.157 RESID 6 (A): H 8.070 8.070 8.089 -0.019 RESID 7 (A): HA 4.543 4.543 4.597 -0.054 RESID 7 (A): H 8.090 8.090 8.097 -0.007 RESID 8 (P): HA 4.660 4.660 4.609 0.051 RESID 9 (K): HA 4.427 4.427 4.979 -0.552 RESID 9 (K): H 8.215 8.215 8.296 -0.081 RESID 10 (C): HA 4.897 4.897 4.746 0.151 RESID 10 (C): H 8.416 8.416 8.568 -0.152 RESID 11 (R): HA 4.496 4.496 4.422 0.074 RESID 11 (R): H 9.500 9.500 9.372 0.128 RESID 12 (R): HA 4.790 4.790 4.754 0.036 RESID 12 (R): H 8.144 8.144 8.633 -0.489 RESID 13 (D): HA 4.205 4.205 4.460 -0.255 RESID 13 (D): H 9.262 9.262 8.845 0.417 RESID 14 (S): HA 4.370 4.370 4.226 0.144 RESID 14 (S): H 8.233 8.233 8.142 0.091 RESID 15 (D): HA 4.697 4.697 4.591 0.106 RESID 15 (D): H 7.802 7.802 7.848 -0.046 RESID 16 (C): HA 5.141 5.141 4.840 0.301 RESID 16 (C): H 8.184 8.184 7.697 0.487 RESID 17 (P): HA 4.672 4.672 4.465 0.207 RESID 18 (G): H 8.579 8.579 8.653 -0.074 RESID 19 (A): HA 4.463 4.463 4.368 0.095 RESID 19 (A): H 8.626 8.626 8.371 0.255 RESID 20 (C): HA 4.713 4.713 5.099 -0.386 RESID 20 (C): H 8.172 8.172 7.649 0.523 RESID 21 (I): HA 4.501 4.501 4.646 -0.145 RESID 21 (I): H 8.947 8.947 8.886 0.061 RESID 22 (C): HA 4.934 4.934 4.701 0.233 RESID 22 (C): H 9.234 9.234 8.903 0.331 RESID 23 (R): HA 4.412 4.412 4.369 0.043 RESID 23 (R): H 8.231 8.231 8.646 -0.415 RESID 24 (G): H 8.892 8.892 8.917 -0.025 RESID 25 (N): HA 4.748 4.748 4.736 0.012 RESID 25 (N): H 7.912 7.912 8.043 -0.131 RESID 26 (G): H 8.406 8.406 7.875 0.531 RESID 27 (Y): HA 5.111 5.111 5.332 -0.221 RESID 27 (Y): H 7.365 7.365 8.238 -0.873 RESID 28 (C): HA 5.404 5.404 5.235 0.169 RESID 28 (C): H 8.779 8.779 8.771 0.008 RESID 29 (G): H 9.745 9.745 8.927 0.818 RESID 30 (E): HA 4.503 4.503 4.594 -0.091 RESID 30 (E): H 8.585 8.585 9.109 -0.524 RESID 31 (A): HA 4.254 4.254 4.126 0.128 RESID 31 (A): H 8.829 8.829 8.257 0.572 RESID 32 (I): HA 3.965 3.965 4.024 -0.059 RESID 32 (I): H 8.156 8.156 7.477 0.679 RESID 33 (Y): HA 4.633 4.633 4.909 -0.276 RESID 33 (Y): H 7.746 7.746 8.513 -0.767 RESID 34 (A): HA 4.262 4.262 4.468 -0.206 RESID 34 (A): H 7.802 7.802 8.485 -0.683 RESID 35 (A): HA 4.544 4.544 4.508 0.036 RESID 35 (A): H 8.169 8.169 8.529 -0.360 RESID 36 (P): HA 4.286 4.286 4.504 -0.218 RESID 37 (F): HA 4.605 4.605 4.701 -0.096 RESID 37 (F): H 7.820 7.820 8.201 -0.381 RESID 38 (A): HA 4.402 4.402 4.030 0.372 RESID 38 (A): H 7.812 7.812 8.803 -0.991 N HA C CA CB H RESID 3 (A): ----- -0.277 ----- ----- ----- -0.438 RESID 4 (I): ----- 0.056 ----- ----- ----- -0.637 RESID 5 (Y): ----- 0.130 ----- ----- ----- 0.175 RESID 6 (A): ----- -0.157 ----- ----- ----- -0.019 RESID 7 (A): ----- -0.054 ----- ----- ----- -0.007 RESID 8 (P): ----- 0.051 ----- ----- ----- ----- RESID 9 (K): ----- -0.552 ----- ----- ----- -0.081 RESID 10 (C): ----- 0.151 ----- ----- ----- -0.152 RESID 11 (R): ----- 0.074 ----- ----- ----- 0.128 RESID 12 (R): ----- 0.036 ----- ----- ----- -0.489 RESID 13 (D): ----- -0.255 ----- ----- ----- 0.417 RESID 14 (S): ----- 0.144 ----- ----- ----- 0.091 RESID 15 (D): ----- 0.106 ----- ----- ----- -0.046 RESID 16 (C): ----- 0.301 ----- ----- ----- 0.487 RESID 17 (P): ----- 0.207 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.074 RESID 19 (A): ----- 0.095 ----- ----- ----- 0.255 RESID 20 (C): ----- -0.386 ----- ----- ----- 0.523 RESID 21 (I): ----- -0.145 ----- ----- ----- 0.061 RESID 22 (C): ----- 0.233 ----- ----- ----- 0.331 RESID 23 (R): ----- 0.043 ----- ----- ----- -0.415 RESID 24 (G): ----- ----- ----- ----- ----- -0.025 RESID 25 (N): ----- 0.012 ----- ----- ----- -0.131 RESID 26 (G): ----- ----- ----- ----- ----- 0.531 RESID 27 (Y): ----- -0.221 ----- ----- ----- -0.873 RESID 28 (C): ----- 0.169 ----- ----- ----- 0.008 RESID 29 (G): ----- ----- ----- ----- ----- 0.818 RESID 30 (E): ----- -0.091 ----- ----- ----- -0.524 RESID 31 (A): ----- 0.128 ----- ----- ----- 0.572 RESID 32 (I): ----- -0.059 ----- ----- ----- 0.679 RESID 33 (Y): ----- -0.276 ----- ----- ----- -0.767 RESID 34 (A): ----- -0.206 ----- ----- ----- -0.683 RESID 35 (A): ----- 0.036 ----- ----- ----- -0.360 RESID 36 (P): ----- -0.218 ----- ----- ----- ----- RESID 37 (F): ----- -0.096 ----- ----- ----- -0.381 RESID 38 (A): ----- 0.372 ----- ----- ----- -0.991 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 41 Average Difference: -0.010 +/- 0.257 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: 0.477 ppm Count: 34 Average Difference: 0.035 +/- 0.483 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.388 0.073 RESID 2 (E): H 8.514 8.514 7.696 0.818 RESID 3 (A): HA 4.433 4.433 4.576 -0.143 RESID 3 (A): H 8.119 8.119 8.225 -0.106 RESID 4 (I): HA 4.049 4.049 4.022 0.027 RESID 4 (I): H 7.883 7.883 8.592 -0.709 RESID 5 (Y): HA 4.566 4.566 4.451 0.115 RESID 5 (Y): H 7.991 7.991 7.834 0.157 RESID 6 (A): HA 4.288 4.288 4.558 -0.270 RESID 6 (A): H 8.070 8.070 8.142 -0.072 RESID 7 (A): HA 4.543 4.543 4.537 0.006 RESID 7 (A): H 8.090 8.090 8.217 -0.127 RESID 8 (P): HA 4.660 4.660 4.587 0.073 RESID 9 (K): HA 4.427 4.427 4.836 -0.409 RESID 9 (K): H 8.215 8.215 8.400 -0.185 RESID 10 (C): HA 4.897 4.897 4.739 0.158 RESID 10 (C): H 8.416 8.416 8.381 0.035 RESID 11 (R): HA 4.496 4.496 4.438 0.058 RESID 11 (R): H 9.500 9.500 9.254 0.246 RESID 12 (R): HA 4.790 4.790 4.711 0.079 RESID 12 (R): H 8.144 8.144 8.591 -0.447 RESID 13 (D): HA 4.205 4.205 4.386 -0.181 RESID 13 (D): H 9.262 9.262 8.811 0.451 RESID 14 (S): HA 4.370 4.370 4.200 0.170 RESID 14 (S): H 8.233 8.233 8.113 0.120 RESID 15 (D): HA 4.697 4.697 4.612 0.085 RESID 15 (D): H 7.802 7.802 7.872 -0.070 RESID 16 (C): HA 5.141 5.141 4.865 0.276 RESID 16 (C): H 8.184 8.184 7.705 0.479 RESID 17 (P): HA 4.672 4.672 4.457 0.215 RESID 18 (G): H 8.579 8.579 8.603 -0.024 RESID 19 (A): HA 4.463 4.463 4.547 -0.084 RESID 19 (A): H 8.626 8.626 8.303 0.323 RESID 20 (C): HA 4.713 4.713 4.525 0.188 RESID 20 (C): H 8.172 8.172 7.653 0.519 RESID 21 (I): HA 4.501 4.501 4.692 -0.191 RESID 21 (I): H 8.947 8.947 9.017 -0.070 RESID 22 (C): HA 4.934 4.934 4.623 0.311 RESID 22 (C): H 9.234 9.234 9.063 0.171 RESID 23 (R): HA 4.412 4.412 4.539 -0.127 RESID 23 (R): H 8.231 8.231 8.969 -0.738 RESID 24 (G): H 8.892 8.892 8.845 0.047 RESID 25 (N): HA 4.748 4.748 4.794 -0.046 RESID 25 (N): H 7.912 7.912 7.942 -0.030 RESID 26 (G): H 8.406 8.406 7.979 0.427 RESID 27 (Y): HA 5.111 5.111 5.305 -0.194 RESID 27 (Y): H 7.365 7.365 8.371 -1.006 RESID 28 (C): HA 5.404 5.404 5.307 0.097 RESID 28 (C): H 8.779 8.779 8.811 -0.032 RESID 29 (G): H 9.745 9.745 8.765 0.980 RESID 30 (E): HA 4.503 4.503 4.401 0.102 RESID 30 (E): H 8.585 8.585 8.482 0.103 RESID 31 (A): HA 4.254 4.254 4.205 0.049 RESID 31 (A): H 8.829 8.829 8.682 0.147 RESID 32 (I): HA 3.965 3.965 4.101 -0.136 RESID 32 (I): H 8.156 8.156 7.597 0.559 RESID 33 (Y): HA 4.633 4.633 4.117 0.516 RESID 33 (Y): H 7.746 7.746 8.711 -0.965 RESID 34 (A): HA 4.262 4.262 4.452 -0.190 RESID 34 (A): H 7.802 7.802 7.579 0.223 RESID 35 (A): HA 4.544 4.544 4.646 -0.102 RESID 35 (A): H 8.169 8.169 9.042 -0.873 RESID 36 (P): HA 4.286 4.286 4.533 -0.247 RESID 37 (F): HA 4.605 4.605 4.756 -0.151 RESID 37 (F): H 7.820 7.820 8.105 -0.285 RESID 38 (A): HA 4.402 4.402 4.234 0.168 RESID 38 (A): H 7.812 7.812 8.349 -0.537 N HA C CA CB H RESID 3 (A): ----- -0.143 ----- ----- ----- -0.106 RESID 4 (I): ----- 0.027 ----- ----- ----- -0.709 RESID 5 (Y): ----- 0.115 ----- ----- ----- 0.157 RESID 6 (A): ----- -0.270 ----- ----- ----- -0.072 RESID 7 (A): ----- 0.006 ----- ----- ----- -0.127 RESID 8 (P): ----- 0.073 ----- ----- ----- ----- RESID 9 (K): ----- -0.409 ----- ----- ----- -0.185 RESID 10 (C): ----- 0.158 ----- ----- ----- 0.035 RESID 11 (R): ----- 0.058 ----- ----- ----- 0.246 RESID 12 (R): ----- 0.079 ----- ----- ----- -0.447 RESID 13 (D): ----- -0.181 ----- ----- ----- 0.451 RESID 14 (S): ----- 0.170 ----- ----- ----- 0.120 RESID 15 (D): ----- 0.085 ----- ----- ----- -0.070 RESID 16 (C): ----- 0.276 ----- ----- ----- 0.479 RESID 17 (P): ----- 0.215 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.024 RESID 19 (A): ----- -0.084 ----- ----- ----- 0.323 RESID 20 (C): ----- 0.188 ----- ----- ----- 0.519 RESID 21 (I): ----- -0.191 ----- ----- ----- -0.070 RESID 22 (C): ----- 0.311 ----- ----- ----- 0.171 RESID 23 (R): ----- -0.127 ----- ----- ----- -0.738 RESID 24 (G): ----- ----- ----- ----- ----- 0.047 RESID 25 (N): ----- -0.046 ----- ----- ----- -0.030 RESID 26 (G): ----- ----- ----- ----- ----- 0.427 RESID 27 (Y): ----- -0.194 ----- ----- ----- -1.006 RESID 28 (C): ----- 0.097 ----- ----- ----- -0.032 RESID 29 (G): ----- ----- ----- ----- ----- 0.980 RESID 30 (E): ----- 0.102 ----- ----- ----- 0.103 RESID 31 (A): ----- 0.049 ----- ----- ----- 0.147 RESID 32 (I): ----- -0.136 ----- ----- ----- 0.559 RESID 33 (Y): ----- 0.516 ----- ----- ----- -0.965 RESID 34 (A): ----- -0.190 ----- ----- ----- 0.223 RESID 35 (A): ----- -0.102 ----- ----- ----- -0.873 RESID 36 (P): ----- -0.247 ----- ----- ----- ----- RESID 37 (F): ----- -0.151 ----- ----- ----- -0.285 RESID 38 (A): ----- 0.168 ----- ----- ----- -0.537 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 41 Average Difference: -0.049 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.471 ppm Count: 34 Average Difference: 0.014 +/- 0.478 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.468 -0.007 RESID 2 (E): H 8.514 8.514 8.578 -0.064 RESID 3 (A): HA 4.433 4.433 4.625 -0.192 RESID 3 (A): H 8.119 8.119 8.319 -0.200 RESID 4 (I): HA 4.049 4.049 4.096 -0.047 RESID 4 (I): H 7.883 7.883 8.479 -0.596 RESID 5 (Y): HA 4.566 4.566 4.544 0.022 RESID 5 (Y): H 7.991 7.991 7.820 0.171 RESID 6 (A): HA 4.288 4.288 4.453 -0.165 RESID 6 (A): H 8.070 8.070 7.816 0.254 RESID 7 (A): HA 4.543 4.543 4.462 0.081 RESID 7 (A): H 8.090 8.090 7.984 0.106 RESID 8 (P): HA 4.660 4.660 4.463 0.197 RESID 9 (K): HA 4.427 4.427 4.566 -0.139 RESID 9 (K): H 8.215 8.215 8.345 -0.130 RESID 10 (C): HA 4.897 4.897 4.770 0.127 RESID 10 (C): H 8.416 8.416 8.503 -0.087 RESID 11 (R): HA 4.496 4.496 4.482 0.014 RESID 11 (R): H 9.500 9.500 9.072 0.428 RESID 12 (R): HA 4.790 4.790 4.826 -0.036 RESID 12 (R): H 8.144 8.144 8.851 -0.707 RESID 13 (D): HA 4.205 4.205 4.437 -0.232 RESID 13 (D): H 9.262 9.262 8.853 0.409 RESID 14 (S): HA 4.370 4.370 4.214 0.156 RESID 14 (S): H 8.233 8.233 8.284 -0.051 RESID 15 (D): HA 4.697 4.697 4.708 -0.011 RESID 15 (D): H 7.802 7.802 7.719 0.083 RESID 16 (C): HA 5.141 5.141 4.822 0.319 RESID 16 (C): H 8.184 8.184 7.662 0.522 RESID 17 (P): HA 4.672 4.672 4.437 0.235 RESID 18 (G): H 8.579 8.579 8.627 -0.048 RESID 19 (A): HA 4.463 4.463 3.888 0.575 RESID 19 (A): H 8.626 8.626 8.088 0.538 RESID 20 (C): HA 4.713 4.713 4.468 0.245 RESID 20 (C): H 8.172 8.172 7.505 0.667 RESID 21 (I): HA 4.501 4.501 4.678 -0.177 RESID 21 (I): H 8.947 8.947 8.877 0.070 RESID 22 (C): HA 4.934 4.934 4.805 0.129 RESID 22 (C): H 9.234 9.234 9.019 0.215 RESID 23 (R): HA 4.412 4.412 4.532 -0.120 RESID 23 (R): H 8.231 8.231 8.790 -0.559 RESID 24 (G): H 8.892 8.892 8.831 0.061 RESID 25 (N): HA 4.748 4.748 4.785 -0.037 RESID 25 (N): H 7.912 7.912 7.983 -0.071 RESID 26 (G): H 8.406 8.406 8.093 0.313 RESID 27 (Y): HA 5.111 5.111 5.272 -0.161 RESID 27 (Y): H 7.365 7.365 8.297 -0.932 RESID 28 (C): HA 5.404 5.404 5.496 -0.092 RESID 28 (C): H 8.779 8.779 8.762 0.017 RESID 29 (G): H 9.745 9.745 8.882 0.863 RESID 30 (E): HA 4.503 4.503 4.485 0.018 RESID 30 (E): H 8.585 8.585 8.571 0.014 RESID 31 (A): HA 4.254 4.254 4.345 -0.091 RESID 31 (A): H 8.829 8.829 8.517 0.312 RESID 32 (I): HA 3.965 3.965 4.211 -0.246 RESID 32 (I): H 8.156 8.156 8.275 -0.119 RESID 33 (Y): HA 4.633 4.633 4.700 -0.067 RESID 33 (Y): H 7.746 7.746 8.211 -0.465 RESID 34 (A): HA 4.262 4.262 4.323 -0.061 RESID 34 (A): H 7.802 7.802 7.793 0.009 RESID 35 (A): HA 4.544 4.544 4.665 -0.121 RESID 35 (A): H 8.169 8.169 7.734 0.435 RESID 36 (P): HA 4.286 4.286 4.551 -0.265 RESID 37 (F): HA 4.605 4.605 4.752 -0.147 RESID 37 (F): H 7.820 7.820 9.508 -1.688 RESID 38 (A): HA 4.402 4.402 4.466 -0.064 RESID 38 (A): H 7.812 7.812 8.869 -1.057 N HA C CA CB H RESID 3 (A): ----- -0.192 ----- ----- ----- -0.200 RESID 4 (I): ----- -0.047 ----- ----- ----- -0.596 RESID 5 (Y): ----- 0.022 ----- ----- ----- 0.171 RESID 6 (A): ----- -0.165 ----- ----- ----- 0.254 RESID 7 (A): ----- 0.081 ----- ----- ----- 0.106 RESID 8 (P): ----- 0.197 ----- ----- ----- ----- RESID 9 (K): ----- -0.139 ----- ----- ----- -0.130 RESID 10 (C): ----- 0.127 ----- ----- ----- -0.087 RESID 11 (R): ----- 0.014 ----- ----- ----- 0.428 RESID 12 (R): ----- -0.036 ----- ----- ----- -0.707 RESID 13 (D): ----- -0.232 ----- ----- ----- 0.409 RESID 14 (S): ----- 0.156 ----- ----- ----- -0.051 RESID 15 (D): ----- -0.011 ----- ----- ----- 0.083 RESID 16 (C): ----- 0.319 ----- ----- ----- 0.522 RESID 17 (P): ----- 0.235 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.048 RESID 19 (A): ----- 0.575 ----- ----- ----- 0.538 RESID 20 (C): ----- 0.245 ----- ----- ----- 0.667 RESID 21 (I): ----- -0.177 ----- ----- ----- 0.070 RESID 22 (C): ----- 0.129 ----- ----- ----- 0.215 RESID 23 (R): ----- -0.120 ----- ----- ----- -0.559 RESID 24 (G): ----- ----- ----- ----- ----- 0.061 RESID 25 (N): ----- -0.037 ----- ----- ----- -0.071 RESID 26 (G): ----- ----- ----- ----- ----- 0.313 RESID 27 (Y): ----- -0.161 ----- ----- ----- -0.932 RESID 28 (C): ----- -0.092 ----- ----- ----- 0.017 RESID 29 (G): ----- ----- ----- ----- ----- 0.863 RESID 30 (E): ----- 0.018 ----- ----- ----- 0.014 RESID 31 (A): ----- -0.091 ----- ----- ----- 0.312 RESID 32 (I): ----- -0.246 ----- ----- ----- -0.119 RESID 33 (Y): ----- -0.067 ----- ----- ----- -0.465 RESID 34 (A): ----- -0.061 ----- ----- ----- 0.009 RESID 35 (A): ----- -0.121 ----- ----- ----- 0.435 RESID 36 (P): ----- -0.265 ----- ----- ----- ----- RESID 37 (F): ----- -0.147 ----- ----- ----- -1.688 RESID 38 (A): ----- -0.064 ----- ----- ----- -1.057 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 41 Average Difference: -0.029 +/- 0.221 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: 0.514 ppm Count: 34 Average Difference: 0.038 +/- 0.520 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.150 0.311 RESID 2 (E): H 8.514 8.514 8.670 -0.156 RESID 3 (A): HA 4.433 4.433 4.362 0.071 RESID 3 (A): H 8.119 8.119 7.939 0.180 RESID 4 (I): HA 4.049 4.049 4.010 0.039 RESID 4 (I): H 7.883 7.883 7.757 0.126 RESID 5 (Y): HA 4.566 4.566 3.975 0.591 RESID 5 (Y): H 7.991 7.991 7.776 0.215 RESID 6 (A): HA 4.288 4.288 4.581 -0.293 RESID 6 (A): H 8.070 8.070 7.793 0.277 RESID 7 (A): HA 4.543 4.543 4.528 0.015 RESID 7 (A): H 8.090 8.090 7.663 0.427 RESID 8 (P): HA 4.660 4.660 4.575 0.085 RESID 9 (K): HA 4.427 4.427 4.471 -0.044 RESID 9 (K): H 8.215 8.215 8.121 0.094 RESID 10 (C): HA 4.897 4.897 4.707 0.190 RESID 10 (C): H 8.416 8.416 8.413 0.003 RESID 11 (R): HA 4.496 4.496 4.460 0.036 RESID 11 (R): H 9.500 9.500 9.460 0.040 RESID 12 (R): HA 4.790 4.790 4.763 0.027 RESID 12 (R): H 8.144 8.144 8.710 -0.566 RESID 13 (D): HA 4.205 4.205 4.485 -0.280 RESID 13 (D): H 9.262 9.262 8.854 0.408 RESID 14 (S): HA 4.370 4.370 4.238 0.132 RESID 14 (S): H 8.233 8.233 8.112 0.121 RESID 15 (D): HA 4.697 4.697 4.569 0.128 RESID 15 (D): H 7.802 7.802 7.945 -0.143 RESID 16 (C): HA 5.141 5.141 4.886 0.255 RESID 16 (C): H 8.184 8.184 7.705 0.479 RESID 17 (P): HA 4.672 4.672 4.586 0.086 RESID 18 (G): H 8.579 8.579 8.730 -0.151 RESID 19 (A): HA 4.463 4.463 4.446 0.017 RESID 19 (A): H 8.626 8.626 8.381 0.245 RESID 20 (C): HA 4.713 4.713 4.795 -0.082 RESID 20 (C): H 8.172 8.172 7.702 0.470 RESID 21 (I): HA 4.501 4.501 4.770 -0.269 RESID 21 (I): H 8.947 8.947 8.875 0.072 RESID 22 (C): HA 4.934 4.934 4.717 0.217 RESID 22 (C): H 9.234 9.234 8.517 0.717 RESID 23 (R): HA 4.412 4.412 4.530 -0.118 RESID 23 (R): H 8.231 8.231 8.969 -0.738 RESID 24 (G): H 8.892 8.892 8.836 0.056 RESID 25 (N): HA 4.748 4.748 4.753 -0.005 RESID 25 (N): H 7.912 7.912 7.966 -0.054 RESID 26 (G): H 8.406 8.406 8.165 0.241 RESID 27 (Y): HA 5.111 5.111 5.308 -0.197 RESID 27 (Y): H 7.365 7.365 8.323 -0.958 RESID 28 (C): HA 5.404 5.404 5.142 0.262 RESID 28 (C): H 8.779 8.779 8.767 0.012 RESID 29 (G): H 9.745 9.745 8.959 0.786 RESID 30 (E): HA 4.503 4.503 4.370 0.133 RESID 30 (E): H 8.585 8.585 8.366 0.219 RESID 31 (A): HA 4.254 4.254 4.107 0.147 RESID 31 (A): H 8.829 8.829 8.218 0.611 RESID 32 (I): HA 3.965 3.965 4.205 -0.240 RESID 32 (I): H 8.156 8.156 7.994 0.162 RESID 33 (Y): HA 4.633 4.633 5.071 -0.438 RESID 33 (Y): H 7.746 7.746 7.822 -0.076 RESID 34 (A): HA 4.262 4.262 4.643 -0.381 RESID 34 (A): H 7.802 7.802 8.729 -0.927 RESID 35 (A): HA 4.544 4.544 4.642 -0.098 RESID 35 (A): H 8.169 8.169 8.162 0.007 RESID 36 (P): HA 4.286 4.286 4.419 -0.133 RESID 37 (F): HA 4.605 4.605 4.704 -0.099 RESID 37 (F): H 7.820 7.820 8.286 -0.466 RESID 38 (A): HA 4.402 4.402 4.542 -0.140 RESID 38 (A): H 7.812 7.812 8.148 -0.336 N HA C CA CB H RESID 3 (A): ----- 0.071 ----- ----- ----- 0.180 RESID 4 (I): ----- 0.039 ----- ----- ----- 0.126 RESID 5 (Y): ----- 0.591 ----- ----- ----- 0.215 RESID 6 (A): ----- -0.293 ----- ----- ----- 0.277 RESID 7 (A): ----- 0.015 ----- ----- ----- 0.427 RESID 8 (P): ----- 0.085 ----- ----- ----- ----- RESID 9 (K): ----- -0.044 ----- ----- ----- 0.094 RESID 10 (C): ----- 0.190 ----- ----- ----- 0.003 RESID 11 (R): ----- 0.036 ----- ----- ----- 0.040 RESID 12 (R): ----- 0.027 ----- ----- ----- -0.566 RESID 13 (D): ----- -0.280 ----- ----- ----- 0.408 RESID 14 (S): ----- 0.132 ----- ----- ----- 0.121 RESID 15 (D): ----- 0.128 ----- ----- ----- -0.143 RESID 16 (C): ----- 0.255 ----- ----- ----- 0.479 RESID 17 (P): ----- 0.086 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.151 RESID 19 (A): ----- 0.017 ----- ----- ----- 0.245 RESID 20 (C): ----- -0.082 ----- ----- ----- 0.470 RESID 21 (I): ----- -0.269 ----- ----- ----- 0.072 RESID 22 (C): ----- 0.217 ----- ----- ----- 0.717 RESID 23 (R): ----- -0.118 ----- ----- ----- -0.738 RESID 24 (G): ----- ----- ----- ----- ----- 0.056 RESID 25 (N): ----- -0.005 ----- ----- ----- -0.054 RESID 26 (G): ----- ----- ----- ----- ----- 0.241 RESID 27 (Y): ----- -0.197 ----- ----- ----- -0.958 RESID 28 (C): ----- 0.262 ----- ----- ----- 0.012 RESID 29 (G): ----- ----- ----- ----- ----- 0.786 RESID 30 (E): ----- 0.133 ----- ----- ----- 0.219 RESID 31 (A): ----- 0.147 ----- ----- ----- 0.611 RESID 32 (I): ----- -0.240 ----- ----- ----- 0.162 RESID 33 (Y): ----- -0.438 ----- ----- ----- -0.076 RESID 34 (A): ----- -0.381 ----- ----- ----- -0.927 RESID 35 (A): ----- -0.098 ----- ----- ----- 0.007 RESID 36 (P): ----- -0.133 ----- ----- ----- ----- RESID 37 (F): ----- -0.099 ----- ----- ----- -0.466 RESID 38 (A): ----- -0.140 ----- ----- ----- -0.336 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 41 Average Difference: -0.014 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.411 ppm Count: 34 Average Difference: -0.041 +/- 0.415 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.290 0.171 RESID 2 (E): H 8.514 8.514 8.430 0.084 RESID 3 (A): HA 4.433 4.433 4.448 -0.015 RESID 3 (A): H 8.119 8.119 8.196 -0.077 RESID 4 (I): HA 4.049 4.049 3.966 0.083 RESID 4 (I): H 7.883 7.883 7.882 0.001 RESID 5 (Y): HA 4.566 4.566 4.419 0.147 RESID 5 (Y): H 7.991 7.991 7.890 0.101 RESID 6 (A): HA 4.288 4.288 4.537 -0.249 RESID 6 (A): H 8.070 8.070 8.032 0.038 RESID 7 (A): HA 4.543 4.543 4.403 0.140 RESID 7 (A): H 8.090 8.090 7.286 0.804 RESID 8 (P): HA 4.660 4.660 4.600 0.060 RESID 9 (K): HA 4.427 4.427 4.252 0.175 RESID 9 (K): H 8.215 8.215 8.155 0.060 RESID 10 (C): HA 4.897 4.897 4.733 0.164 RESID 10 (C): H 8.416 8.416 8.272 0.144 RESID 11 (R): HA 4.496 4.496 4.373 0.123 RESID 11 (R): H 9.500 9.500 9.235 0.265 RESID 12 (R): HA 4.790 4.790 4.734 0.056 RESID 12 (R): H 8.144 8.144 8.549 -0.405 RESID 13 (D): HA 4.205 4.205 4.484 -0.279 RESID 13 (D): H 9.262 9.262 8.832 0.430 RESID 14 (S): HA 4.370 4.370 4.338 0.032 RESID 14 (S): H 8.233 8.233 8.307 -0.074 RESID 15 (D): HA 4.697 4.697 4.659 0.038 RESID 15 (D): H 7.802 7.802 7.985 -0.183 RESID 16 (C): HA 5.141 5.141 4.979 0.162 RESID 16 (C): H 8.184 8.184 7.768 0.416 RESID 17 (P): HA 4.672 4.672 4.582 0.090 RESID 18 (G): H 8.579 8.579 8.455 0.124 RESID 19 (A): HA 4.463 4.463 4.628 -0.165 RESID 19 (A): H 8.626 8.626 8.359 0.267 RESID 20 (C): HA 4.713 4.713 4.824 -0.111 RESID 20 (C): H 8.172 8.172 7.783 0.389 RESID 21 (I): HA 4.501 4.501 4.793 -0.292 RESID 21 (I): H 8.947 8.947 8.654 0.293 RESID 22 (C): HA 4.934 4.934 4.789 0.145 RESID 22 (C): H 9.234 9.234 8.932 0.302 RESID 23 (R): HA 4.412 4.412 4.437 -0.025 RESID 23 (R): H 8.231 8.231 8.701 -0.470 RESID 24 (G): H 8.892 8.892 8.888 0.004 RESID 25 (N): HA 4.748 4.748 4.770 -0.022 RESID 25 (N): H 7.912 7.912 7.969 -0.057 RESID 26 (G): H 8.406 8.406 8.138 0.268 RESID 27 (Y): HA 5.111 5.111 5.054 0.057 RESID 27 (Y): H 7.365 7.365 8.278 -0.913 RESID 28 (C): HA 5.404 5.404 5.265 0.139 RESID 28 (C): H 8.779 8.779 8.740 0.039 RESID 29 (G): H 9.745 9.745 8.971 0.774 RESID 30 (E): HA 4.503 4.503 4.179 0.324 RESID 30 (E): H 8.585 8.585 8.758 -0.173 RESID 31 (A): HA 4.254 4.254 4.173 0.081 RESID 31 (A): H 8.829 8.829 8.844 -0.015 RESID 32 (I): HA 3.965 3.965 4.178 -0.213 RESID 32 (I): H 8.156 8.156 7.650 0.506 RESID 33 (Y): HA 4.633 4.633 4.704 -0.071 RESID 33 (Y): H 7.746 7.746 8.269 -0.523 RESID 34 (A): HA 4.262 4.262 4.731 -0.469 RESID 34 (A): H 7.802 7.802 8.663 -0.861 RESID 35 (A): HA 4.544 4.544 4.662 -0.118 RESID 35 (A): H 8.169 8.169 8.183 -0.014 RESID 36 (P): HA 4.286 4.286 4.490 -0.204 RESID 37 (F): HA 4.605 4.605 4.636 -0.031 RESID 37 (F): H 7.820 7.820 8.773 -0.953 RESID 38 (A): HA 4.402 4.402 4.671 -0.269 RESID 38 (A): H 7.812 7.812 8.474 -0.662 N HA C CA CB H RESID 3 (A): ----- -0.015 ----- ----- ----- -0.077 RESID 4 (I): ----- 0.083 ----- ----- ----- 0.001 RESID 5 (Y): ----- 0.147 ----- ----- ----- 0.101 RESID 6 (A): ----- -0.249 ----- ----- ----- 0.038 RESID 7 (A): ----- 0.140 ----- ----- ----- 0.804 RESID 8 (P): ----- 0.060 ----- ----- ----- ----- RESID 9 (K): ----- 0.175 ----- ----- ----- 0.060 RESID 10 (C): ----- 0.164 ----- ----- ----- 0.144 RESID 11 (R): ----- 0.123 ----- ----- ----- 0.265 RESID 12 (R): ----- 0.056 ----- ----- ----- -0.405 RESID 13 (D): ----- -0.279 ----- ----- ----- 0.430 RESID 14 (S): ----- 0.032 ----- ----- ----- -0.074 RESID 15 (D): ----- 0.038 ----- ----- ----- -0.183 RESID 16 (C): ----- 0.162 ----- ----- ----- 0.416 RESID 17 (P): ----- 0.090 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.124 RESID 19 (A): ----- -0.165 ----- ----- ----- 0.267 RESID 20 (C): ----- -0.111 ----- ----- ----- 0.389 RESID 21 (I): ----- -0.292 ----- ----- ----- 0.293 RESID 22 (C): ----- 0.145 ----- ----- ----- 0.302 RESID 23 (R): ----- -0.025 ----- ----- ----- -0.470 RESID 24 (G): ----- ----- ----- ----- ----- 0.004 RESID 25 (N): ----- -0.022 ----- ----- ----- -0.057 RESID 26 (G): ----- ----- ----- ----- ----- 0.268 RESID 27 (Y): ----- 0.057 ----- ----- ----- -0.913 RESID 28 (C): ----- 0.139 ----- ----- ----- 0.039 RESID 29 (G): ----- ----- ----- ----- ----- 0.774 RESID 30 (E): ----- 0.324 ----- ----- ----- -0.173 RESID 31 (A): ----- 0.081 ----- ----- ----- -0.015 RESID 32 (I): ----- -0.213 ----- ----- ----- 0.506 RESID 33 (Y): ----- -0.071 ----- ----- ----- -0.523 RESID 34 (A): ----- -0.469 ----- ----- ----- -0.861 RESID 35 (A): ----- -0.118 ----- ----- ----- -0.014 RESID 36 (P): ----- -0.204 ----- ----- ----- ----- RESID 37 (F): ----- -0.031 ----- ----- ----- -0.953 RESID 38 (A): ----- -0.269 ----- ----- ----- -0.662 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 41 Average Difference: -0.014 +/- 0.208 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: 0.424 ppm Count: 34 Average Difference: 0.002 +/- 0.431 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.518 -0.057 RESID 2 (E): H 8.514 8.514 8.503 0.011 RESID 3 (A): HA 4.433 4.433 4.707 -0.274 RESID 3 (A): H 8.119 8.119 8.530 -0.411 RESID 4 (I): HA 4.049 4.049 4.075 -0.026 RESID 4 (I): H 7.883 7.883 8.074 -0.191 RESID 5 (Y): HA 4.566 4.566 4.456 0.110 RESID 5 (Y): H 7.991 7.991 8.298 -0.307 RESID 6 (A): HA 4.288 4.288 4.426 -0.138 RESID 6 (A): H 8.070 8.070 7.593 0.477 RESID 7 (A): HA 4.543 4.543 4.604 -0.061 RESID 7 (A): H 8.090 8.090 8.362 -0.272 RESID 8 (P): HA 4.660 4.660 4.737 -0.077 RESID 9 (K): HA 4.427 4.427 4.796 -0.369 RESID 9 (K): H 8.215 8.215 7.995 0.220 RESID 10 (C): HA 4.897 4.897 4.779 0.118 RESID 10 (C): H 8.416 8.416 8.499 -0.083 RESID 11 (R): HA 4.496 4.496 4.403 0.093 RESID 11 (R): H 9.500 9.500 9.295 0.205 RESID 12 (R): HA 4.790 4.790 4.730 0.060 RESID 12 (R): H 8.144 8.144 8.672 -0.528 RESID 13 (D): HA 4.205 4.205 4.484 -0.279 RESID 13 (D): H 9.262 9.262 8.821 0.441 RESID 14 (S): HA 4.370 4.370 4.230 0.140 RESID 14 (S): H 8.233 8.233 8.120 0.113 RESID 15 (D): HA 4.697 4.697 4.617 0.080 RESID 15 (D): H 7.802 7.802 7.911 -0.109 RESID 16 (C): HA 5.141 5.141 4.849 0.292 RESID 16 (C): H 8.184 8.184 7.723 0.461 RESID 17 (P): HA 4.672 4.672 4.412 0.260 RESID 18 (G): H 8.579 8.579 8.507 0.072 RESID 19 (A): HA 4.463 4.463 4.585 -0.122 RESID 19 (A): H 8.626 8.626 8.362 0.264 RESID 20 (C): HA 4.713 4.713 4.349 0.364 RESID 20 (C): H 8.172 8.172 7.646 0.526 RESID 21 (I): HA 4.501 4.501 4.629 -0.128 RESID 21 (I): H 8.947 8.947 8.760 0.187 RESID 22 (C): HA 4.934 4.934 4.589 0.345 RESID 22 (C): H 9.234 9.234 9.188 0.046 RESID 23 (R): HA 4.412 4.412 4.612 -0.200 RESID 23 (R): H 8.231 8.231 9.156 -0.925 RESID 24 (G): H 8.892 8.892 8.831 0.061 RESID 25 (N): HA 4.748 4.748 4.748 -0.000 RESID 25 (N): H 7.912 7.912 8.012 -0.100 RESID 26 (G): H 8.406 8.406 7.962 0.444 RESID 27 (Y): HA 5.111 5.111 5.371 -0.260 RESID 27 (Y): H 7.365 7.365 8.655 -1.290 RESID 28 (C): HA 5.404 5.404 5.349 0.055 RESID 28 (C): H 8.779 8.779 8.836 -0.057 RESID 29 (G): H 9.745 9.745 8.923 0.822 RESID 30 (E): HA 4.503 4.503 4.289 0.214 RESID 30 (E): H 8.585 8.585 8.646 -0.061 RESID 31 (A): HA 4.254 4.254 4.194 0.060 RESID 31 (A): H 8.829 8.829 8.555 0.274 RESID 32 (I): HA 3.965 3.965 3.850 0.115 RESID 32 (I): H 8.156 8.156 7.440 0.716 RESID 33 (Y): HA 4.633 4.633 4.308 0.325 RESID 33 (Y): H 7.746 7.746 8.244 -0.498 RESID 34 (A): HA 4.262 4.262 4.542 -0.280 RESID 34 (A): H 7.802 7.802 8.048 -0.246 RESID 35 (A): HA 4.544 4.544 4.509 0.035 RESID 35 (A): H 8.169 8.169 7.872 0.297 RESID 36 (P): HA 4.286 4.286 4.305 -0.019 RESID 37 (F): HA 4.605 4.605 4.600 0.005 RESID 37 (F): H 7.820 7.820 7.861 -0.041 RESID 38 (A): HA 4.402 4.402 4.341 0.061 RESID 38 (A): H 7.812 7.812 8.278 -0.466 N HA C CA CB H RESID 3 (A): ----- -0.274 ----- ----- ----- -0.411 RESID 4 (I): ----- -0.026 ----- ----- ----- -0.191 RESID 5 (Y): ----- 0.110 ----- ----- ----- -0.307 RESID 6 (A): ----- -0.138 ----- ----- ----- 0.477 RESID 7 (A): ----- -0.061 ----- ----- ----- -0.272 RESID 8 (P): ----- -0.077 ----- ----- ----- ----- RESID 9 (K): ----- -0.369 ----- ----- ----- 0.220 RESID 10 (C): ----- 0.118 ----- ----- ----- -0.083 RESID 11 (R): ----- 0.093 ----- ----- ----- 0.205 RESID 12 (R): ----- 0.060 ----- ----- ----- -0.528 RESID 13 (D): ----- -0.279 ----- ----- ----- 0.441 RESID 14 (S): ----- 0.140 ----- ----- ----- 0.113 RESID 15 (D): ----- 0.080 ----- ----- ----- -0.109 RESID 16 (C): ----- 0.292 ----- ----- ----- 0.461 RESID 17 (P): ----- 0.260 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.072 RESID 19 (A): ----- -0.122 ----- ----- ----- 0.264 RESID 20 (C): ----- 0.364 ----- ----- ----- 0.526 RESID 21 (I): ----- -0.128 ----- ----- ----- 0.187 RESID 22 (C): ----- 0.345 ----- ----- ----- 0.046 RESID 23 (R): ----- -0.200 ----- ----- ----- -0.925 RESID 24 (G): ----- ----- ----- ----- ----- 0.061 RESID 25 (N): ----- -0.000 ----- ----- ----- -0.100 RESID 26 (G): ----- ----- ----- ----- ----- 0.444 RESID 27 (Y): ----- -0.260 ----- ----- ----- -1.290 RESID 28 (C): ----- 0.055 ----- ----- ----- -0.057 RESID 29 (G): ----- ----- ----- ----- ----- 0.822 RESID 30 (E): ----- 0.214 ----- ----- ----- -0.061 RESID 31 (A): ----- 0.060 ----- ----- ----- 0.274 RESID 32 (I): ----- 0.115 ----- ----- ----- 0.716 RESID 33 (Y): ----- 0.325 ----- ----- ----- -0.498 RESID 34 (A): ----- -0.280 ----- ----- ----- -0.246 RESID 35 (A): ----- 0.035 ----- ----- ----- 0.297 RESID 36 (P): ----- -0.019 ----- ----- ----- ----- RESID 37 (F): ----- 0.005 ----- ----- ----- -0.041 RESID 38 (A): ----- 0.061 ----- ----- ----- -0.466 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 41 Average Difference: -0.042 +/- 0.216 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: 0.434 ppm Count: 34 Average Difference: -0.002 +/- 0.441 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.473 -0.012 RESID 2 (E): H 8.514 8.514 7.686 0.828 RESID 3 (A): HA 4.433 4.433 4.513 -0.080 RESID 3 (A): H 8.119 8.119 8.282 -0.163 RESID 4 (I): HA 4.049 4.049 4.153 -0.104 RESID 4 (I): H 7.883 7.883 8.379 -0.496 RESID 5 (Y): HA 4.566 4.566 4.434 0.132 RESID 5 (Y): H 7.991 7.991 7.811 0.180 RESID 6 (A): HA 4.288 4.288 4.570 -0.282 RESID 6 (A): H 8.070 8.070 7.959 0.111 RESID 7 (A): HA 4.543 4.543 4.483 0.060 RESID 7 (A): H 8.090 8.090 7.920 0.170 RESID 8 (P): HA 4.660 4.660 4.576 0.084 RESID 9 (K): HA 4.427 4.427 4.407 0.020 RESID 9 (K): H 8.215 8.215 8.287 -0.072 RESID 10 (C): HA 4.897 4.897 4.701 0.196 RESID 10 (C): H 8.416 8.416 8.353 0.063 RESID 11 (R): HA 4.496 4.496 4.495 0.001 RESID 11 (R): H 9.500 9.500 9.389 0.111 RESID 12 (R): HA 4.790 4.790 4.777 0.013 RESID 12 (R): H 8.144 8.144 8.761 -0.617 RESID 13 (D): HA 4.205 4.205 4.464 -0.259 RESID 13 (D): H 9.262 9.262 8.835 0.427 RESID 14 (S): HA 4.370 4.370 4.280 0.090 RESID 14 (S): H 8.233 8.233 8.133 0.100 RESID 15 (D): HA 4.697 4.697 4.663 0.034 RESID 15 (D): H 7.802 7.802 7.910 -0.108 RESID 16 (C): HA 5.141 5.141 4.984 0.157 RESID 16 (C): H 8.184 8.184 7.743 0.441 RESID 17 (P): HA 4.672 4.672 4.467 0.205 RESID 18 (G): H 8.579 8.579 8.353 0.226 RESID 19 (A): HA 4.463 4.463 4.376 0.087 RESID 19 (A): H 8.626 8.626 8.238 0.388 RESID 20 (C): HA 4.713 4.713 4.694 0.019 RESID 20 (C): H 8.172 8.172 7.620 0.552 RESID 21 (I): HA 4.501 4.501 4.672 -0.171 RESID 21 (I): H 8.947 8.947 8.991 -0.044 RESID 22 (C): HA 4.934 4.934 4.626 0.308 RESID 22 (C): H 9.234 9.234 8.952 0.282 RESID 23 (R): HA 4.412 4.412 4.435 -0.023 RESID 23 (R): H 8.231 8.231 8.670 -0.439 RESID 24 (G): H 8.892 8.892 8.839 0.053 RESID 25 (N): HA 4.748 4.748 4.782 -0.034 RESID 25 (N): H 7.912 7.912 7.979 -0.067 RESID 26 (G): H 8.406 8.406 8.139 0.267 RESID 27 (Y): HA 5.111 5.111 5.106 0.005 RESID 27 (Y): H 7.365 7.365 8.337 -0.972 RESID 28 (C): HA 5.404 5.404 5.028 0.376 RESID 28 (C): H 8.779 8.779 8.939 -0.160 RESID 29 (G): H 9.745 9.745 9.157 0.588 RESID 30 (E): HA 4.503 4.503 4.151 0.352 RESID 30 (E): H 8.585 8.585 8.845 -0.260 RESID 31 (A): HA 4.254 4.254 4.165 0.089 RESID 31 (A): H 8.829 8.829 8.416 0.413 RESID 32 (I): HA 3.965 3.965 3.968 -0.003 RESID 32 (I): H 8.156 8.156 7.396 0.760 RESID 33 (Y): HA 4.633 4.633 4.408 0.225 RESID 33 (Y): H 7.746 7.746 8.650 -0.904 RESID 34 (A): HA 4.262 4.262 4.486 -0.224 RESID 34 (A): H 7.802 7.802 7.648 0.154 RESID 35 (A): HA 4.544 4.544 4.353 0.191 RESID 35 (A): H 8.169 8.169 8.244 -0.075 RESID 36 (P): HA 4.286 4.286 4.650 -0.364 RESID 37 (F): HA 4.605 4.605 4.434 0.171 RESID 37 (F): H 7.820 7.820 8.966 -1.146 RESID 38 (A): HA 4.402 4.402 4.105 0.297 RESID 38 (A): H 7.812 7.812 7.792 0.020 N HA C CA CB H RESID 3 (A): ----- -0.080 ----- ----- ----- -0.163 RESID 4 (I): ----- -0.104 ----- ----- ----- -0.496 RESID 5 (Y): ----- 0.132 ----- ----- ----- 0.180 RESID 6 (A): ----- -0.282 ----- ----- ----- 0.111 RESID 7 (A): ----- 0.060 ----- ----- ----- 0.170 RESID 8 (P): ----- 0.084 ----- ----- ----- ----- RESID 9 (K): ----- 0.020 ----- ----- ----- -0.072 RESID 10 (C): ----- 0.196 ----- ----- ----- 0.063 RESID 11 (R): ----- 0.001 ----- ----- ----- 0.111 RESID 12 (R): ----- 0.013 ----- ----- ----- -0.617 RESID 13 (D): ----- -0.259 ----- ----- ----- 0.427 RESID 14 (S): ----- 0.090 ----- ----- ----- 0.100 RESID 15 (D): ----- 0.034 ----- ----- ----- -0.108 RESID 16 (C): ----- 0.157 ----- ----- ----- 0.441 RESID 17 (P): ----- 0.205 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.226 RESID 19 (A): ----- 0.087 ----- ----- ----- 0.388 RESID 20 (C): ----- 0.019 ----- ----- ----- 0.552 RESID 21 (I): ----- -0.171 ----- ----- ----- -0.044 RESID 22 (C): ----- 0.308 ----- ----- ----- 0.282 RESID 23 (R): ----- -0.023 ----- ----- ----- -0.439 RESID 24 (G): ----- ----- ----- ----- ----- 0.053 RESID 25 (N): ----- -0.034 ----- ----- ----- -0.067 RESID 26 (G): ----- ----- ----- ----- ----- 0.267 RESID 27 (Y): ----- 0.005 ----- ----- ----- -0.972 RESID 28 (C): ----- 0.376 ----- ----- ----- -0.160 RESID 29 (G): ----- ----- ----- ----- ----- 0.588 RESID 30 (E): ----- 0.352 ----- ----- ----- -0.260 RESID 31 (A): ----- 0.089 ----- ----- ----- 0.413 RESID 32 (I): ----- -0.003 ----- ----- ----- 0.760 RESID 33 (Y): ----- 0.225 ----- ----- ----- -0.904 RESID 34 (A): ----- -0.224 ----- ----- ----- 0.154 RESID 35 (A): ----- 0.191 ----- ----- ----- -0.075 RESID 36 (P): ----- -0.364 ----- ----- ----- ----- RESID 37 (F): ----- 0.171 ----- ----- ----- -1.146 RESID 38 (A): ----- 0.297 ----- ----- ----- 0.020 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 41 Average Difference: -0.056 +/- 0.225 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: 0.453 ppm Count: 34 Average Difference: -0.018 +/- 0.460 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.434 0.027 RESID 2 (E): H 8.514 8.514 8.403 0.111 RESID 3 (A): HA 4.433 4.433 4.570 -0.137 RESID 3 (A): H 8.119 8.119 8.371 -0.252 RESID 4 (I): HA 4.049 4.049 4.091 -0.042 RESID 4 (I): H 7.883 7.883 8.449 -0.566 RESID 5 (Y): HA 4.566 4.566 4.505 0.061 RESID 5 (Y): H 7.991 7.991 7.890 0.101 RESID 6 (A): HA 4.288 4.288 4.500 -0.212 RESID 6 (A): H 8.070 8.070 8.070 -0.000 RESID 7 (A): HA 4.543 4.543 4.629 -0.086 RESID 7 (A): H 8.090 8.090 8.223 -0.133 RESID 8 (P): HA 4.660 4.660 4.479 0.181 RESID 9 (K): HA 4.427 4.427 4.595 -0.168 RESID 9 (K): H 8.215 8.215 8.061 0.154 RESID 10 (C): HA 4.897 4.897 4.720 0.177 RESID 10 (C): H 8.416 8.416 8.410 0.006 RESID 11 (R): HA 4.496 4.496 4.500 -0.004 RESID 11 (R): H 9.500 9.500 9.475 0.025 RESID 12 (R): HA 4.790 4.790 4.828 -0.038 RESID 12 (R): H 8.144 8.144 8.744 -0.600 RESID 13 (D): HA 4.205 4.205 4.475 -0.270 RESID 13 (D): H 9.262 9.262 8.867 0.395 RESID 14 (S): HA 4.370 4.370 4.235 0.135 RESID 14 (S): H 8.233 8.233 8.146 0.087 RESID 15 (D): HA 4.697 4.697 4.637 0.060 RESID 15 (D): H 7.802 7.802 7.767 0.035 RESID 16 (C): HA 5.141 5.141 4.816 0.325 RESID 16 (C): H 8.184 8.184 7.706 0.478 RESID 17 (P): HA 4.672 4.672 4.454 0.218 RESID 18 (G): H 8.579 8.579 8.624 -0.045 RESID 19 (A): HA 4.463 4.463 4.524 -0.061 RESID 19 (A): H 8.626 8.626 8.143 0.483 RESID 20 (C): HA 4.713 4.713 4.691 0.022 RESID 20 (C): H 8.172 8.172 7.851 0.321 RESID 21 (I): HA 4.501 4.501 4.711 -0.210 RESID 21 (I): H 8.947 8.947 8.925 0.022 RESID 22 (C): HA 4.934 4.934 4.600 0.334 RESID 22 (C): H 9.234 9.234 8.876 0.358 RESID 23 (R): HA 4.412 4.412 4.502 -0.090 RESID 23 (R): H 8.231 8.231 8.810 -0.579 RESID 24 (G): H 8.892 8.892 8.903 -0.011 RESID 25 (N): HA 4.748 4.748 4.778 -0.030 RESID 25 (N): H 7.912 7.912 7.987 -0.075 RESID 26 (G): H 8.406 8.406 8.074 0.332 RESID 27 (Y): HA 5.111 5.111 5.182 -0.071 RESID 27 (Y): H 7.365 7.365 8.312 -0.947 RESID 28 (C): HA 5.404 5.404 5.338 0.066 RESID 28 (C): H 8.779 8.779 8.805 -0.026 RESID 29 (G): H 9.745 9.745 8.864 0.881 RESID 30 (E): HA 4.503 4.503 4.275 0.228 RESID 30 (E): H 8.585 8.585 8.338 0.247 RESID 31 (A): HA 4.254 4.254 4.139 0.115 RESID 31 (A): H 8.829 8.829 8.287 0.542 RESID 32 (I): HA 3.965 3.965 4.296 -0.331 RESID 32 (I): H 8.156 8.156 7.428 0.728 RESID 33 (Y): HA 4.633 4.633 4.649 -0.016 RESID 33 (Y): H 7.746 7.746 8.922 -1.176 RESID 34 (A): HA 4.262 4.262 4.522 -0.260 RESID 34 (A): H 7.802 7.802 8.104 -0.302 RESID 35 (A): HA 4.544 4.544 4.693 -0.149 RESID 35 (A): H 8.169 8.169 8.195 -0.026 RESID 36 (P): HA 4.286 4.286 4.787 -0.501 RESID 37 (F): HA 4.605 4.605 4.746 -0.141 RESID 37 (F): H 7.820 7.820 9.631 -1.811 RESID 38 (A): HA 4.402 4.402 4.548 -0.146 RESID 38 (A): H 7.812 7.812 8.242 -0.430 N HA C CA CB H RESID 3 (A): ----- -0.137 ----- ----- ----- -0.252 RESID 4 (I): ----- -0.042 ----- ----- ----- -0.566 RESID 5 (Y): ----- 0.061 ----- ----- ----- 0.101 RESID 6 (A): ----- -0.212 ----- ----- ----- -0.000 RESID 7 (A): ----- -0.086 ----- ----- ----- -0.133 RESID 8 (P): ----- 0.181 ----- ----- ----- ----- RESID 9 (K): ----- -0.168 ----- ----- ----- 0.154 RESID 10 (C): ----- 0.177 ----- ----- ----- 0.006 RESID 11 (R): ----- -0.004 ----- ----- ----- 0.025 RESID 12 (R): ----- -0.038 ----- ----- ----- -0.600 RESID 13 (D): ----- -0.270 ----- ----- ----- 0.395 RESID 14 (S): ----- 0.135 ----- ----- ----- 0.087 RESID 15 (D): ----- 0.060 ----- ----- ----- 0.035 RESID 16 (C): ----- 0.325 ----- ----- ----- 0.478 RESID 17 (P): ----- 0.218 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.045 RESID 19 (A): ----- -0.061 ----- ----- ----- 0.483 RESID 20 (C): ----- 0.022 ----- ----- ----- 0.321 RESID 21 (I): ----- -0.210 ----- ----- ----- 0.022 RESID 22 (C): ----- 0.334 ----- ----- ----- 0.358 RESID 23 (R): ----- -0.090 ----- ----- ----- -0.579 RESID 24 (G): ----- ----- ----- ----- ----- -0.011 RESID 25 (N): ----- -0.030 ----- ----- ----- -0.075 RESID 26 (G): ----- ----- ----- ----- ----- 0.332 RESID 27 (Y): ----- -0.071 ----- ----- ----- -0.947 RESID 28 (C): ----- 0.066 ----- ----- ----- -0.026 RESID 29 (G): ----- ----- ----- ----- ----- 0.881 RESID 30 (E): ----- 0.228 ----- ----- ----- 0.247 RESID 31 (A): ----- 0.115 ----- ----- ----- 0.542 RESID 32 (I): ----- -0.331 ----- ----- ----- 0.728 RESID 33 (Y): ----- -0.016 ----- ----- ----- -1.176 RESID 34 (A): ----- -0.260 ----- ----- ----- -0.302 RESID 35 (A): ----- -0.149 ----- ----- ----- -0.026 RESID 36 (P): ----- -0.501 ----- ----- ----- ----- RESID 37 (F): ----- -0.141 ----- ----- ----- -1.811 RESID 38 (A): ----- -0.146 ----- ----- ----- -0.430 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 41 Average Difference: -0.000 +/- 0.218 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: 0.532 ppm Count: 34 Average Difference: 0.049 +/- 0.538 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.464 -0.003 RESID 2 (E): H 8.514 8.514 8.121 0.393 RESID 3 (A): HA 4.433 4.433 4.477 -0.044 RESID 3 (A): H 8.119 8.119 8.507 -0.388 RESID 4 (I): HA 4.049 4.049 4.057 -0.008 RESID 4 (I): H 7.883 7.883 7.973 -0.090 RESID 5 (Y): HA 4.566 4.566 4.407 0.159 RESID 5 (Y): H 7.991 7.991 8.366 -0.375 RESID 6 (A): HA 4.288 4.288 4.395 -0.107 RESID 6 (A): H 8.070 8.070 7.746 0.324 RESID 7 (A): HA 4.543 4.543 4.560 -0.017 RESID 7 (A): H 8.090 8.090 8.304 -0.214 RESID 8 (P): HA 4.660 4.660 4.726 -0.066 RESID 9 (K): HA 4.427 4.427 4.793 -0.366 RESID 9 (K): H 8.215 8.215 8.295 -0.080 RESID 10 (C): HA 4.897 4.897 4.731 0.166 RESID 10 (C): H 8.416 8.416 8.310 0.106 RESID 11 (R): HA 4.496 4.496 4.474 0.022 RESID 11 (R): H 9.500 9.500 9.401 0.099 RESID 12 (R): HA 4.790 4.790 4.749 0.041 RESID 12 (R): H 8.144 8.144 8.628 -0.484 RESID 13 (D): HA 4.205 4.205 4.402 -0.197 RESID 13 (D): H 9.262 9.262 8.848 0.414 RESID 14 (S): HA 4.370 4.370 4.230 0.140 RESID 14 (S): H 8.233 8.233 8.204 0.029 RESID 15 (D): HA 4.697 4.697 4.640 0.057 RESID 15 (D): H 7.802 7.802 7.919 -0.117 RESID 16 (C): HA 5.141 5.141 4.924 0.217 RESID 16 (C): H 8.184 8.184 7.708 0.476 RESID 17 (P): HA 4.672 4.672 4.454 0.218 RESID 18 (G): H 8.579 8.579 8.503 0.076 RESID 19 (A): HA 4.463 4.463 4.572 -0.109 RESID 19 (A): H 8.626 8.626 7.951 0.675 RESID 20 (C): HA 4.713 4.713 4.759 -0.046 RESID 20 (C): H 8.172 8.172 7.745 0.427 RESID 21 (I): HA 4.501 4.501 4.742 -0.241 RESID 21 (I): H 8.947 8.947 8.915 0.032 RESID 22 (C): HA 4.934 4.934 4.884 0.050 RESID 22 (C): H 9.234 9.234 9.023 0.211 RESID 23 (R): HA 4.412 4.412 4.524 -0.112 RESID 23 (R): H 8.231 8.231 9.027 -0.796 RESID 24 (G): H 8.892 8.892 8.917 -0.025 RESID 25 (N): HA 4.748 4.748 4.791 -0.043 RESID 25 (N): H 7.912 7.912 8.008 -0.096 RESID 26 (G): H 8.406 8.406 8.104 0.302 RESID 27 (Y): HA 5.111 5.111 5.417 -0.306 RESID 27 (Y): H 7.365 7.365 8.228 -0.863 RESID 28 (C): HA 5.404 5.404 5.504 -0.100 RESID 28 (C): H 8.779 8.779 8.975 -0.196 RESID 29 (G): H 9.745 9.745 9.094 0.651 RESID 30 (E): HA 4.503 4.503 4.245 0.258 RESID 30 (E): H 8.585 8.585 8.251 0.334 RESID 31 (A): HA 4.254 4.254 4.213 0.041 RESID 31 (A): H 8.829 8.829 8.628 0.201 RESID 32 (I): HA 3.965 3.965 4.192 -0.227 RESID 32 (I): H 8.156 8.156 7.462 0.694 RESID 33 (Y): HA 4.633 4.633 4.292 0.341 RESID 33 (Y): H 7.746 7.746 8.908 -1.162 RESID 34 (A): HA 4.262 4.262 4.492 -0.230 RESID 34 (A): H 7.802 7.802 7.948 -0.146 RESID 35 (A): HA 4.544 4.544 4.303 0.241 RESID 35 (A): H 8.169 8.169 8.211 -0.042 RESID 36 (P): HA 4.286 4.286 4.235 0.051 RESID 37 (F): HA 4.605 4.605 4.521 0.084 RESID 37 (F): H 7.820 7.820 7.930 -0.110 RESID 38 (A): HA 4.402 4.402 4.444 -0.042 RESID 38 (A): H 7.812 7.812 8.179 -0.367 N HA C CA CB H RESID 3 (A): ----- -0.044 ----- ----- ----- -0.388 RESID 4 (I): ----- -0.008 ----- ----- ----- -0.090 RESID 5 (Y): ----- 0.159 ----- ----- ----- -0.375 RESID 6 (A): ----- -0.107 ----- ----- ----- 0.324 RESID 7 (A): ----- -0.017 ----- ----- ----- -0.214 RESID 8 (P): ----- -0.066 ----- ----- ----- ----- RESID 9 (K): ----- -0.366 ----- ----- ----- -0.080 RESID 10 (C): ----- 0.166 ----- ----- ----- 0.106 RESID 11 (R): ----- 0.022 ----- ----- ----- 0.099 RESID 12 (R): ----- 0.041 ----- ----- ----- -0.484 RESID 13 (D): ----- -0.197 ----- ----- ----- 0.414 RESID 14 (S): ----- 0.140 ----- ----- ----- 0.029 RESID 15 (D): ----- 0.057 ----- ----- ----- -0.117 RESID 16 (C): ----- 0.217 ----- ----- ----- 0.476 RESID 17 (P): ----- 0.218 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.076 RESID 19 (A): ----- -0.109 ----- ----- ----- 0.675 RESID 20 (C): ----- -0.046 ----- ----- ----- 0.427 RESID 21 (I): ----- -0.241 ----- ----- ----- 0.032 RESID 22 (C): ----- 0.050 ----- ----- ----- 0.211 RESID 23 (R): ----- -0.112 ----- ----- ----- -0.796 RESID 24 (G): ----- ----- ----- ----- ----- -0.025 RESID 25 (N): ----- -0.043 ----- ----- ----- -0.096 RESID 26 (G): ----- ----- ----- ----- ----- 0.302 RESID 27 (Y): ----- -0.306 ----- ----- ----- -0.863 RESID 28 (C): ----- -0.100 ----- ----- ----- -0.196 RESID 29 (G): ----- ----- ----- ----- ----- 0.651 RESID 30 (E): ----- 0.258 ----- ----- ----- 0.334 RESID 31 (A): ----- 0.041 ----- ----- ----- 0.201 RESID 32 (I): ----- -0.227 ----- ----- ----- 0.694 RESID 33 (Y): ----- 0.341 ----- ----- ----- -1.162 RESID 34 (A): ----- -0.230 ----- ----- ----- -0.146 RESID 35 (A): ----- 0.241 ----- ----- ----- -0.042 RESID 36 (P): ----- 0.051 ----- ----- ----- ----- RESID 37 (F): ----- 0.084 ----- ----- ----- -0.110 RESID 38 (A): ----- -0.042 ----- ----- ----- -0.367 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 41 Average Difference: -0.028 +/- 0.206 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: 0.422 ppm Count: 34 Average Difference: 0.003 +/- 0.429 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.223 0.238 RESID 2 (E): H 8.514 8.514 8.796 -0.282 RESID 3 (A): HA 4.433 4.433 4.440 -0.007 RESID 3 (A): H 8.119 8.119 8.039 0.080 RESID 4 (I): HA 4.049 4.049 4.149 -0.100 RESID 4 (I): H 7.883 7.883 8.032 -0.149 RESID 5 (Y): HA 4.566 4.566 4.224 0.342 RESID 5 (Y): H 7.991 7.991 8.319 -0.328 RESID 6 (A): HA 4.288 4.288 4.371 -0.083 RESID 6 (A): H 8.070 8.070 8.254 -0.184 RESID 7 (A): HA 4.543 4.543 4.582 -0.039 RESID 7 (A): H 8.090 8.090 7.530 0.560 RESID 8 (P): HA 4.660 4.660 4.679 -0.019 RESID 9 (K): HA 4.427 4.427 4.335 0.092 RESID 9 (K): H 8.215 8.215 8.275 -0.060 RESID 10 (C): HA 4.897 4.897 5.432 -0.535 RESID 10 (C): H 8.416 8.416 8.491 -0.075 RESID 11 (R): HA 4.496 4.496 4.472 0.024 RESID 11 (R): H 9.500 9.500 9.373 0.127 RESID 12 (R): HA 4.790 4.790 4.740 0.050 RESID 12 (R): H 8.144 8.144 8.747 -0.603 RESID 13 (D): HA 4.205 4.205 4.445 -0.240 RESID 13 (D): H 9.262 9.262 8.822 0.440 RESID 14 (S): HA 4.370 4.370 4.227 0.143 RESID 14 (S): H 8.233 8.233 8.261 -0.028 RESID 15 (D): HA 4.697 4.697 4.774 -0.077 RESID 15 (D): H 7.802 7.802 7.668 0.134 RESID 16 (C): HA 5.141 5.141 4.598 0.543 RESID 16 (C): H 8.184 8.184 7.696 0.488 RESID 17 (P): HA 4.672 4.672 4.298 0.374 RESID 18 (G): H 8.579 8.579 8.518 0.061 RESID 19 (A): HA 4.463 4.463 4.634 -0.171 RESID 19 (A): H 8.626 8.626 8.135 0.491 RESID 20 (C): HA 4.713 4.713 4.452 0.261 RESID 20 (C): H 8.172 8.172 7.690 0.482 RESID 21 (I): HA 4.501 4.501 4.614 -0.113 RESID 21 (I): H 8.947 8.947 8.775 0.172 RESID 22 (C): HA 4.934 4.934 4.643 0.291 RESID 22 (C): H 9.234 9.234 9.020 0.214 RESID 23 (R): HA 4.412 4.412 4.597 -0.185 RESID 23 (R): H 8.231 8.231 8.984 -0.753 RESID 24 (G): H 8.892 8.892 8.899 -0.007 RESID 25 (N): HA 4.748 4.748 4.786 -0.038 RESID 25 (N): H 7.912 7.912 8.043 -0.131 RESID 26 (G): H 8.406 8.406 8.119 0.287 RESID 27 (Y): HA 5.111 5.111 5.376 -0.265 RESID 27 (Y): H 7.365 7.365 8.357 -0.992 RESID 28 (C): HA 5.404 5.404 5.622 -0.218 RESID 28 (C): H 8.779 8.779 8.748 0.031 RESID 29 (G): H 9.745 9.745 9.090 0.655 RESID 30 (E): HA 4.503 4.503 4.137 0.366 RESID 30 (E): H 8.585 8.585 7.905 0.680 RESID 31 (A): HA 4.254 4.254 4.215 0.039 RESID 31 (A): H 8.829 8.829 8.564 0.265 RESID 32 (I): HA 3.965 3.965 4.331 -0.366 RESID 32 (I): H 8.156 8.156 7.408 0.748 RESID 33 (Y): HA 4.633 4.633 4.491 0.142 RESID 33 (Y): H 7.746 7.746 8.790 -1.044 RESID 34 (A): HA 4.262 4.262 4.532 -0.270 RESID 34 (A): H 7.802 7.802 8.086 -0.284 RESID 35 (A): HA 4.544 4.544 4.647 -0.103 RESID 35 (A): H 8.169 8.169 8.238 -0.069 RESID 36 (P): HA 4.286 4.286 4.520 -0.234 RESID 37 (F): HA 4.605 4.605 4.661 -0.056 RESID 37 (F): H 7.820 7.820 8.956 -1.136 RESID 38 (A): HA 4.402 4.402 4.355 0.047 RESID 38 (A): H 7.812 7.812 8.555 -0.743 N HA C CA CB H RESID 3 (A): ----- -0.007 ----- ----- ----- 0.080 RESID 4 (I): ----- -0.100 ----- ----- ----- -0.149 RESID 5 (Y): ----- 0.342 ----- ----- ----- -0.328 RESID 6 (A): ----- -0.083 ----- ----- ----- -0.184 RESID 7 (A): ----- -0.039 ----- ----- ----- 0.560 RESID 8 (P): ----- -0.019 ----- ----- ----- ----- RESID 9 (K): ----- 0.092 ----- ----- ----- -0.060 RESID 10 (C): ----- -0.535 ----- ----- ----- -0.075 RESID 11 (R): ----- 0.024 ----- ----- ----- 0.127 RESID 12 (R): ----- 0.050 ----- ----- ----- -0.603 RESID 13 (D): ----- -0.240 ----- ----- ----- 0.440 RESID 14 (S): ----- 0.143 ----- ----- ----- -0.028 RESID 15 (D): ----- -0.077 ----- ----- ----- 0.134 RESID 16 (C): ----- 0.543 ----- ----- ----- 0.488 RESID 17 (P): ----- 0.374 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.061 RESID 19 (A): ----- -0.171 ----- ----- ----- 0.491 RESID 20 (C): ----- 0.261 ----- ----- ----- 0.482 RESID 21 (I): ----- -0.113 ----- ----- ----- 0.172 RESID 22 (C): ----- 0.291 ----- ----- ----- 0.214 RESID 23 (R): ----- -0.185 ----- ----- ----- -0.753 RESID 24 (G): ----- ----- ----- ----- ----- -0.007 RESID 25 (N): ----- -0.038 ----- ----- ----- -0.131 RESID 26 (G): ----- ----- ----- ----- ----- 0.287 RESID 27 (Y): ----- -0.265 ----- ----- ----- -0.992 RESID 28 (C): ----- -0.218 ----- ----- ----- 0.031 RESID 29 (G): ----- ----- ----- ----- ----- 0.655 RESID 30 (E): ----- 0.366 ----- ----- ----- 0.680 RESID 31 (A): ----- 0.039 ----- ----- ----- 0.265 RESID 32 (I): ----- -0.366 ----- ----- ----- 0.748 RESID 33 (Y): ----- 0.142 ----- ----- ----- -1.044 RESID 34 (A): ----- -0.270 ----- ----- ----- -0.284 RESID 35 (A): ----- -0.103 ----- ----- ----- -0.069 RESID 36 (P): ----- -0.234 ----- ----- ----- ----- RESID 37 (F): ----- -0.056 ----- ----- ----- -1.136 RESID 38 (A): ----- 0.047 ----- ----- ----- -0.743 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 41 Average Difference: -0.027 +/- 0.246 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: 0.489 ppm Count: 34 Average Difference: 0.028 +/- 0.496 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.592 -0.131 RESID 2 (E): H 8.514 8.514 8.586 -0.072 RESID 3 (A): HA 4.433 4.433 4.574 -0.141 RESID 3 (A): H 8.119 8.119 8.426 -0.307 RESID 4 (I): HA 4.049 4.049 4.150 -0.101 RESID 4 (I): H 7.883 7.883 8.514 -0.631 RESID 5 (Y): HA 4.566 4.566 4.534 0.032 RESID 5 (Y): H 7.991 7.991 7.865 0.126 RESID 6 (A): HA 4.288 4.288 4.543 -0.255 RESID 6 (A): H 8.070 8.070 7.850 0.220 RESID 7 (A): HA 4.543 4.543 4.573 -0.030 RESID 7 (A): H 8.090 8.090 8.097 -0.007 RESID 8 (P): HA 4.660 4.660 4.460 0.200 RESID 9 (K): HA 4.427 4.427 4.674 -0.247 RESID 9 (K): H 8.215 8.215 8.291 -0.076 RESID 10 (C): HA 4.897 4.897 4.771 0.126 RESID 10 (C): H 8.416 8.416 8.501 -0.085 RESID 11 (R): HA 4.496 4.496 4.437 0.059 RESID 11 (R): H 9.500 9.500 9.493 0.007 RESID 12 (R): HA 4.790 4.790 4.694 0.096 RESID 12 (R): H 8.144 8.144 8.627 -0.483 RESID 13 (D): HA 4.205 4.205 4.398 -0.193 RESID 13 (D): H 9.262 9.262 8.829 0.433 RESID 14 (S): HA 4.370 4.370 4.229 0.141 RESID 14 (S): H 8.233 8.233 8.050 0.183 RESID 15 (D): HA 4.697 4.697 4.617 0.080 RESID 15 (D): H 7.802 7.802 7.850 -0.048 RESID 16 (C): HA 5.141 5.141 4.860 0.281 RESID 16 (C): H 8.184 8.184 7.697 0.487 RESID 17 (P): HA 4.672 4.672 4.447 0.225 RESID 18 (G): H 8.579 8.579 8.686 -0.107 RESID 19 (A): HA 4.463 4.463 4.419 0.044 RESID 19 (A): H 8.626 8.626 8.169 0.457 RESID 20 (C): HA 4.713 4.713 4.942 -0.229 RESID 20 (C): H 8.172 8.172 7.790 0.382 RESID 21 (I): HA 4.501 4.501 4.700 -0.199 RESID 21 (I): H 8.947 8.947 8.931 0.016 RESID 22 (C): HA 4.934 4.934 4.728 0.206 RESID 22 (C): H 9.234 9.234 9.035 0.199 RESID 23 (R): HA 4.412 4.412 4.481 -0.069 RESID 23 (R): H 8.231 8.231 8.907 -0.676 RESID 24 (G): H 8.892 8.892 8.921 -0.029 RESID 25 (N): HA 4.748 4.748 4.740 0.008 RESID 25 (N): H 7.912 7.912 7.880 0.032 RESID 26 (G): H 8.406 8.406 8.083 0.323 RESID 27 (Y): HA 5.111 5.111 5.248 -0.137 RESID 27 (Y): H 7.365 7.365 8.426 -1.061 RESID 28 (C): HA 5.404 5.404 5.385 0.019 RESID 28 (C): H 8.779 8.779 8.791 -0.012 RESID 29 (G): H 9.745 9.745 8.989 0.756 RESID 30 (E): HA 4.503 4.503 4.173 0.330 RESID 30 (E): H 8.585 8.585 8.423 0.162 RESID 31 (A): HA 4.254 4.254 4.230 0.024 RESID 31 (A): H 8.829 8.829 8.525 0.304 RESID 32 (I): HA 3.965 3.965 4.245 -0.280 RESID 32 (I): H 8.156 8.156 7.439 0.717 RESID 33 (Y): HA 4.633 4.633 4.434 0.199 RESID 33 (Y): H 7.746 7.746 8.462 -0.716 RESID 34 (A): HA 4.262 4.262 4.042 0.220 RESID 34 (A): H 7.802 7.802 8.603 -0.801 RESID 35 (A): HA 4.544 4.544 4.373 0.171 RESID 35 (A): H 8.169 8.169 7.525 0.644 RESID 36 (P): HA 4.286 4.286 4.158 0.128 RESID 37 (F): HA 4.605 4.605 4.569 0.036 RESID 37 (F): H 7.820 7.820 7.825 -0.005 RESID 38 (A): HA 4.402 4.402 3.967 0.435 RESID 38 (A): H 7.812 7.812 8.581 -0.769 N HA C CA CB H RESID 3 (A): ----- -0.141 ----- ----- ----- -0.307 RESID 4 (I): ----- -0.101 ----- ----- ----- -0.631 RESID 5 (Y): ----- 0.032 ----- ----- ----- 0.126 RESID 6 (A): ----- -0.255 ----- ----- ----- 0.220 RESID 7 (A): ----- -0.030 ----- ----- ----- -0.007 RESID 8 (P): ----- 0.200 ----- ----- ----- ----- RESID 9 (K): ----- -0.247 ----- ----- ----- -0.076 RESID 10 (C): ----- 0.126 ----- ----- ----- -0.085 RESID 11 (R): ----- 0.059 ----- ----- ----- 0.007 RESID 12 (R): ----- 0.096 ----- ----- ----- -0.483 RESID 13 (D): ----- -0.193 ----- ----- ----- 0.433 RESID 14 (S): ----- 0.141 ----- ----- ----- 0.183 RESID 15 (D): ----- 0.080 ----- ----- ----- -0.048 RESID 16 (C): ----- 0.281 ----- ----- ----- 0.487 RESID 17 (P): ----- 0.225 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.107 RESID 19 (A): ----- 0.044 ----- ----- ----- 0.457 RESID 20 (C): ----- -0.229 ----- ----- ----- 0.382 RESID 21 (I): ----- -0.199 ----- ----- ----- 0.016 RESID 22 (C): ----- 0.206 ----- ----- ----- 0.199 RESID 23 (R): ----- -0.069 ----- ----- ----- -0.676 RESID 24 (G): ----- ----- ----- ----- ----- -0.029 RESID 25 (N): ----- 0.008 ----- ----- ----- 0.032 RESID 26 (G): ----- ----- ----- ----- ----- 0.323 RESID 27 (Y): ----- -0.137 ----- ----- ----- -1.061 RESID 28 (C): ----- 0.019 ----- ----- ----- -0.012 RESID 29 (G): ----- ----- ----- ----- ----- 0.756 RESID 30 (E): ----- 0.330 ----- ----- ----- 0.162 RESID 31 (A): ----- 0.024 ----- ----- ----- 0.304 RESID 32 (I): ----- -0.280 ----- ----- ----- 0.717 RESID 33 (Y): ----- 0.199 ----- ----- ----- -0.716 RESID 34 (A): ----- 0.220 ----- ----- ----- -0.801 RESID 35 (A): ----- 0.171 ----- ----- ----- 0.644 RESID 36 (P): ----- 0.128 ----- ----- ----- ----- RESID 37 (F): ----- 0.036 ----- ----- ----- -0.005 RESID 38 (A): ----- 0.435 ----- ----- ----- -0.769 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 41 Average Difference: -0.062 +/- 0.208 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: 0.445 ppm Count: 34 Average Difference: 0.013 +/- 0.451 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.406 0.055 RESID 2 (E): H 8.514 8.514 7.679 0.835 RESID 3 (A): HA 4.433 4.433 4.574 -0.141 RESID 3 (A): H 8.119 8.119 8.633 -0.514 RESID 4 (I): HA 4.049 4.049 3.884 0.165 RESID 4 (I): H 7.883 7.883 8.852 -0.969 RESID 5 (Y): HA 4.566 4.566 4.472 0.094 RESID 5 (Y): H 7.991 7.991 7.776 0.215 RESID 6 (A): HA 4.288 4.288 4.476 -0.188 RESID 6 (A): H 8.070 8.070 8.094 -0.024 RESID 7 (A): HA 4.543 4.543 4.616 -0.073 RESID 7 (A): H 8.090 8.090 7.759 0.331 RESID 8 (P): HA 4.660 4.660 4.714 -0.054 RESID 9 (K): HA 4.427 4.427 4.455 -0.028 RESID 9 (K): H 8.215 8.215 8.138 0.077 RESID 10 (C): HA 4.897 4.897 4.828 0.069 RESID 10 (C): H 8.416 8.416 8.614 -0.198 RESID 11 (R): HA 4.496 4.496 4.499 -0.003 RESID 11 (R): H 9.500 9.500 9.526 -0.026 RESID 12 (R): HA 4.790 4.790 4.837 -0.047 RESID 12 (R): H 8.144 8.144 8.770 -0.626 RESID 13 (D): HA 4.205 4.205 4.456 -0.251 RESID 13 (D): H 9.262 9.262 8.861 0.401 RESID 14 (S): HA 4.370 4.370 4.274 0.096 RESID 14 (S): H 8.233 8.233 8.411 -0.178 RESID 15 (D): HA 4.697 4.697 4.509 0.188 RESID 15 (D): H 7.802 7.802 7.924 -0.122 RESID 16 (C): HA 5.141 5.141 5.035 0.106 RESID 16 (C): H 8.184 8.184 7.895 0.289 RESID 17 (P): HA 4.672 4.672 4.452 0.220 RESID 18 (G): H 8.579 8.579 8.648 -0.069 RESID 19 (A): HA 4.463 4.463 4.322 0.141 RESID 19 (A): H 8.626 8.626 8.351 0.275 RESID 20 (C): HA 4.713 4.713 5.019 -0.306 RESID 20 (C): H 8.172 8.172 7.606 0.566 RESID 21 (I): HA 4.501 4.501 4.741 -0.240 RESID 21 (I): H 8.947 8.947 9.091 -0.144 RESID 22 (C): HA 4.934 4.934 4.675 0.259 RESID 22 (C): H 9.234 9.234 9.098 0.136 RESID 23 (R): HA 4.412 4.412 4.455 -0.043 RESID 23 (R): H 8.231 8.231 8.861 -0.630 RESID 24 (G): H 8.892 8.892 8.868 0.024 RESID 25 (N): HA 4.748 4.748 4.738 0.010 RESID 25 (N): H 7.912 7.912 7.952 -0.040 RESID 26 (G): H 8.406 8.406 8.096 0.310 RESID 27 (Y): HA 5.111 5.111 5.274 -0.163 RESID 27 (Y): H 7.365 7.365 8.299 -0.934 RESID 28 (C): HA 5.404 5.404 5.505 -0.101 RESID 28 (C): H 8.779 8.779 8.881 -0.102 RESID 29 (G): H 9.745 9.745 8.650 1.095 RESID 30 (E): HA 4.503 4.503 4.223 0.280 RESID 30 (E): H 8.585 8.585 8.209 0.376 RESID 31 (A): HA 4.254 4.254 4.240 0.014 RESID 31 (A): H 8.829 8.829 8.547 0.282 RESID 32 (I): HA 3.965 3.965 4.164 -0.199 RESID 32 (I): H 8.156 8.156 7.426 0.730 RESID 33 (Y): HA 4.633 4.633 4.400 0.233 RESID 33 (Y): H 7.746 7.746 8.695 -0.949 RESID 34 (A): HA 4.262 4.262 4.516 -0.254 RESID 34 (A): H 7.802 7.802 7.617 0.185 RESID 35 (A): HA 4.544 4.544 4.397 0.147 RESID 35 (A): H 8.169 8.169 8.243 -0.074 RESID 36 (P): HA 4.286 4.286 5.000 -0.714 RESID 37 (F): HA 4.605 4.605 4.592 0.013 RESID 37 (F): H 7.820 7.820 8.117 -0.297 RESID 38 (A): HA 4.402 4.402 4.572 -0.170 RESID 38 (A): H 7.812 7.812 8.240 -0.428 N HA C CA CB H RESID 3 (A): ----- -0.141 ----- ----- ----- -0.514 RESID 4 (I): ----- 0.165 ----- ----- ----- -0.969 RESID 5 (Y): ----- 0.094 ----- ----- ----- 0.215 RESID 6 (A): ----- -0.188 ----- ----- ----- -0.024 RESID 7 (A): ----- -0.073 ----- ----- ----- 0.331 RESID 8 (P): ----- -0.054 ----- ----- ----- ----- RESID 9 (K): ----- -0.028 ----- ----- ----- 0.077 RESID 10 (C): ----- 0.069 ----- ----- ----- -0.198 RESID 11 (R): ----- -0.003 ----- ----- ----- -0.026 RESID 12 (R): ----- -0.047 ----- ----- ----- -0.626 RESID 13 (D): ----- -0.251 ----- ----- ----- 0.401 RESID 14 (S): ----- 0.096 ----- ----- ----- -0.178 RESID 15 (D): ----- 0.188 ----- ----- ----- -0.122 RESID 16 (C): ----- 0.106 ----- ----- ----- 0.289 RESID 17 (P): ----- 0.220 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.069 RESID 19 (A): ----- 0.141 ----- ----- ----- 0.275 RESID 20 (C): ----- -0.306 ----- ----- ----- 0.566 RESID 21 (I): ----- -0.240 ----- ----- ----- -0.144 RESID 22 (C): ----- 0.259 ----- ----- ----- 0.136 RESID 23 (R): ----- -0.043 ----- ----- ----- -0.630 RESID 24 (G): ----- ----- ----- ----- ----- 0.024 RESID 25 (N): ----- 0.010 ----- ----- ----- -0.040 RESID 26 (G): ----- ----- ----- ----- ----- 0.310 RESID 27 (Y): ----- -0.163 ----- ----- ----- -0.934 RESID 28 (C): ----- -0.101 ----- ----- ----- -0.102 RESID 29 (G): ----- ----- ----- ----- ----- 1.095 RESID 30 (E): ----- 0.280 ----- ----- ----- 0.376 RESID 31 (A): ----- 0.014 ----- ----- ----- 0.282 RESID 32 (I): ----- -0.199 ----- ----- ----- 0.730 RESID 33 (Y): ----- 0.233 ----- ----- ----- -0.949 RESID 34 (A): ----- -0.254 ----- ----- ----- 0.185 RESID 35 (A): ----- 0.147 ----- ----- ----- -0.074 RESID 36 (P): ----- -0.714 ----- ----- ----- ----- RESID 37 (F): ----- 0.013 ----- ----- ----- -0.297 RESID 38 (A): ----- -0.170 ----- ----- ----- -0.428 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 41 Average Difference: -0.021 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.478 ppm Count: 34 Average Difference: 0.006 +/- 0.485 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.432 0.029 RESID 2 (E): H 8.514 8.514 7.694 0.820 RESID 3 (A): HA 4.433 4.433 4.574 -0.141 RESID 3 (A): H 8.119 8.119 8.157 -0.038 RESID 4 (I): HA 4.049 4.049 3.960 0.089 RESID 4 (I): H 7.883 7.883 8.480 -0.597 RESID 5 (Y): HA 4.566 4.566 4.426 0.140 RESID 5 (Y): H 7.991 7.991 7.847 0.144 RESID 6 (A): HA 4.288 4.288 4.478 -0.190 RESID 6 (A): H 8.070 8.070 7.799 0.271 RESID 7 (A): HA 4.543 4.543 4.308 0.235 RESID 7 (A): H 8.090 8.090 7.746 0.344 RESID 8 (P): HA 4.660 4.660 4.539 0.121 RESID 9 (K): HA 4.427 4.427 4.862 -0.435 RESID 9 (K): H 8.215 8.215 8.491 -0.276 RESID 10 (C): HA 4.897 4.897 5.109 -0.212 RESID 10 (C): H 8.416 8.416 8.566 -0.150 RESID 11 (R): HA 4.496 4.496 4.449 0.047 RESID 11 (R): H 9.500 9.500 9.159 0.341 RESID 12 (R): HA 4.790 4.790 4.782 0.008 RESID 12 (R): H 8.144 8.144 8.593 -0.449 RESID 13 (D): HA 4.205 4.205 4.440 -0.235 RESID 13 (D): H 9.262 9.262 8.849 0.413 RESID 14 (S): HA 4.370 4.370 4.226 0.144 RESID 14 (S): H 8.233 8.233 8.141 0.092 RESID 15 (D): HA 4.697 4.697 4.758 -0.061 RESID 15 (D): H 7.802 7.802 7.756 0.046 RESID 16 (C): HA 5.141 5.141 4.604 0.537 RESID 16 (C): H 8.184 8.184 7.635 0.549 RESID 17 (P): HA 4.672 4.672 4.386 0.286 RESID 18 (G): H 8.579 8.579 8.705 -0.126 RESID 19 (A): HA 4.463 4.463 4.546 -0.083 RESID 19 (A): H 8.626 8.626 8.203 0.423 RESID 20 (C): HA 4.713 4.713 4.325 0.388 RESID 20 (C): H 8.172 8.172 7.808 0.364 RESID 21 (I): HA 4.501 4.501 4.708 -0.207 RESID 21 (I): H 8.947 8.947 8.786 0.161 RESID 22 (C): HA 4.934 4.934 4.576 0.358 RESID 22 (C): H 9.234 9.234 8.940 0.294 RESID 23 (R): HA 4.412 4.412 4.446 -0.034 RESID 23 (R): H 8.231 8.231 8.650 -0.419 RESID 24 (G): H 8.892 8.892 8.894 -0.002 RESID 25 (N): HA 4.748 4.748 4.738 0.010 RESID 25 (N): H 7.912 7.912 7.983 -0.071 RESID 26 (G): H 8.406 8.406 8.105 0.301 RESID 27 (Y): HA 5.111 5.111 5.357 -0.246 RESID 27 (Y): H 7.365 7.365 8.190 -0.825 RESID 28 (C): HA 5.404 5.404 5.430 -0.026 RESID 28 (C): H 8.779 8.779 9.056 -0.277 RESID 29 (G): H 9.745 9.745 8.935 0.810 RESID 30 (E): HA 4.503 4.503 4.279 0.224 RESID 30 (E): H 8.585 8.585 8.100 0.485 RESID 31 (A): HA 4.254 4.254 4.303 -0.049 RESID 31 (A): H 8.829 8.829 8.585 0.244 RESID 32 (I): HA 3.965 3.965 3.909 0.056 RESID 32 (I): H 8.156 8.156 7.674 0.482 RESID 33 (Y): HA 4.633 4.633 4.659 -0.026 RESID 33 (Y): H 7.746 7.746 7.875 -0.129 RESID 34 (A): HA 4.262 4.262 4.560 -0.298 RESID 34 (A): H 7.802 7.802 7.440 0.362 RESID 35 (A): HA 4.544 4.544 4.392 0.152 RESID 35 (A): H 8.169 8.169 8.171 -0.002 RESID 36 (P): HA 4.286 4.286 4.328 -0.042 RESID 37 (F): HA 4.605 4.605 4.558 0.047 RESID 37 (F): H 7.820 7.820 8.285 -0.465 RESID 38 (A): HA 4.402 4.402 4.072 0.330 RESID 38 (A): H 7.812 7.812 8.416 -0.604 N HA C CA CB H RESID 3 (A): ----- -0.141 ----- ----- ----- -0.038 RESID 4 (I): ----- 0.089 ----- ----- ----- -0.597 RESID 5 (Y): ----- 0.140 ----- ----- ----- 0.144 RESID 6 (A): ----- -0.190 ----- ----- ----- 0.271 RESID 7 (A): ----- 0.235 ----- ----- ----- 0.344 RESID 8 (P): ----- 0.121 ----- ----- ----- ----- RESID 9 (K): ----- -0.435 ----- ----- ----- -0.276 RESID 10 (C): ----- -0.212 ----- ----- ----- -0.150 RESID 11 (R): ----- 0.047 ----- ----- ----- 0.341 RESID 12 (R): ----- 0.008 ----- ----- ----- -0.449 RESID 13 (D): ----- -0.235 ----- ----- ----- 0.413 RESID 14 (S): ----- 0.144 ----- ----- ----- 0.092 RESID 15 (D): ----- -0.061 ----- ----- ----- 0.046 RESID 16 (C): ----- 0.537 ----- ----- ----- 0.549 RESID 17 (P): ----- 0.286 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.126 RESID 19 (A): ----- -0.083 ----- ----- ----- 0.423 RESID 20 (C): ----- 0.388 ----- ----- ----- 0.364 RESID 21 (I): ----- -0.207 ----- ----- ----- 0.161 RESID 22 (C): ----- 0.358 ----- ----- ----- 0.294 RESID 23 (R): ----- -0.034 ----- ----- ----- -0.419 RESID 24 (G): ----- ----- ----- ----- ----- -0.002 RESID 25 (N): ----- 0.010 ----- ----- ----- -0.071 RESID 26 (G): ----- ----- ----- ----- ----- 0.301 RESID 27 (Y): ----- -0.246 ----- ----- ----- -0.825 RESID 28 (C): ----- -0.026 ----- ----- ----- -0.277 RESID 29 (G): ----- ----- ----- ----- ----- 0.810 RESID 30 (E): ----- 0.224 ----- ----- ----- 0.485 RESID 31 (A): ----- -0.049 ----- ----- ----- 0.244 RESID 32 (I): ----- 0.056 ----- ----- ----- 0.482 RESID 33 (Y): ----- -0.026 ----- ----- ----- -0.129 RESID 34 (A): ----- -0.298 ----- ----- ----- 0.362 RESID 35 (A): ----- 0.152 ----- ----- ----- -0.002 RESID 36 (P): ----- -0.042 ----- ----- ----- ----- RESID 37 (F): ----- 0.047 ----- ----- ----- -0.465 RESID 38 (A): ----- 0.330 ----- ----- ----- -0.604 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 41 Average Difference: -0.073 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.403 ppm Count: 34 Average Difference: -0.074 +/- 0.402 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.461 4.461 4.388 0.073 RESID 2 (E): H 8.514 8.514 8.816 -0.302 RESID 3 (A): HA 4.433 4.433 4.567 -0.134 RESID 3 (A): H 8.119 8.119 7.615 0.504 RESID 4 (I): HA 4.049 4.049 4.151 -0.102 RESID 4 (I): H 7.883 7.883 8.566 -0.683 RESID 5 (Y): HA 4.566 4.566 4.485 0.081 RESID 5 (Y): H 7.991 7.991 7.791 0.200 RESID 6 (A): HA 4.288 4.288 4.367 -0.079 RESID 6 (A): H 8.070 8.070 7.962 0.108 RESID 7 (A): HA 4.543 4.543 4.426 0.117 RESID 7 (A): H 8.090 8.090 8.261 -0.171 RESID 8 (P): HA 4.660 4.660 4.753 -0.093 RESID 9 (K): HA 4.427 4.427 4.681 -0.254 RESID 9 (K): H 8.215 8.215 8.352 -0.137 RESID 10 (C): HA 4.897 4.897 5.240 -0.343 RESID 10 (C): H 8.416 8.416 8.517 -0.101 RESID 11 (R): HA 4.496 4.496 4.409 0.087 RESID 11 (R): H 9.500 9.500 9.514 -0.014 RESID 12 (R): HA 4.790 4.790 4.706 0.084 RESID 12 (R): H 8.144 8.144 8.584 -0.440 RESID 13 (D): HA 4.205 4.205 4.425 -0.220 RESID 13 (D): H 9.262 9.262 8.812 0.450 RESID 14 (S): HA 4.370 4.370 4.233 0.137 RESID 14 (S): H 8.233 8.233 8.399 -0.166 RESID 15 (D): HA 4.697 4.697 4.671 0.026 RESID 15 (D): H 7.802 7.802 7.813 -0.011 RESID 16 (C): HA 5.141 5.141 5.002 0.139 RESID 16 (C): H 8.184 8.184 7.781 0.403 RESID 17 (P): HA 4.672 4.672 4.399 0.273 RESID 18 (G): H 8.579 8.579 8.554 0.025 RESID 19 (A): HA 4.463 4.463 4.374 0.089 RESID 19 (A): H 8.626 8.626 8.385 0.241 RESID 20 (C): HA 4.713 4.713 5.276 -0.563 RESID 20 (C): H 8.172 8.172 7.548 0.625 RESID 21 (I): HA 4.501 4.501 4.757 -0.256 RESID 21 (I): H 8.947 8.947 9.082 -0.135 RESID 22 (C): HA 4.934 4.934 4.729 0.205 RESID 22 (C): H 9.234 9.234 9.079 0.155 RESID 23 (R): HA 4.412 4.412 4.647 -0.235 RESID 23 (R): H 8.231 8.231 8.809 -0.578 RESID 24 (G): H 8.892 8.892 8.822 0.070 RESID 25 (N): HA 4.748 4.748 4.776 -0.028 RESID 25 (N): H 7.912 7.912 8.002 -0.090 RESID 26 (G): H 8.406 8.406 8.035 0.371 RESID 27 (Y): HA 5.111 5.111 5.143 -0.032 RESID 27 (Y): H 7.365 7.365 8.306 -0.941 RESID 28 (C): HA 5.404 5.404 5.285 0.119 RESID 28 (C): H 8.779 8.779 8.776 0.003 RESID 29 (G): H 9.745 9.745 8.825 0.920 RESID 30 (E): HA 4.503 4.503 4.636 -0.133 RESID 30 (E): H 8.585 8.585 8.249 0.336 RESID 31 (A): HA 4.254 4.254 4.123 0.131 RESID 31 (A): H 8.829 8.829 8.346 0.483 RESID 32 (I): HA 3.965 3.965 4.066 -0.101 RESID 32 (I): H 8.156 8.156 7.863 0.293 RESID 33 (Y): HA 4.633 4.633 4.560 0.073 RESID 33 (Y): H 7.746 7.746 8.771 -1.025 RESID 34 (A): HA 4.262 4.262 4.402 -0.140 RESID 34 (A): H 7.802 7.802 8.095 -0.293 RESID 35 (A): HA 4.544 4.544 4.653 -0.109 RESID 35 (A): H 8.169 8.169 7.826 0.343 RESID 36 (P): HA 4.286 4.286 4.479 -0.193 RESID 37 (F): HA 4.605 4.605 4.714 -0.109 RESID 37 (F): H 7.820 7.820 8.574 -0.754 RESID 38 (A): HA 4.402 4.402 4.435 -0.033 RESID 38 (A): H 7.812 7.812 7.778 0.034 N HA C CA CB H RESID 3 (A): ----- -0.134 ----- ----- ----- 0.504 RESID 4 (I): ----- -0.102 ----- ----- ----- -0.683 RESID 5 (Y): ----- 0.081 ----- ----- ----- 0.200 RESID 6 (A): ----- -0.079 ----- ----- ----- 0.108 RESID 7 (A): ----- 0.117 ----- ----- ----- -0.171 RESID 8 (P): ----- -0.093 ----- ----- ----- ----- RESID 9 (K): ----- -0.254 ----- ----- ----- -0.137 RESID 10 (C): ----- -0.343 ----- ----- ----- -0.101 RESID 11 (R): ----- 0.087 ----- ----- ----- -0.014 RESID 12 (R): ----- 0.084 ----- ----- ----- -0.440 RESID 13 (D): ----- -0.220 ----- ----- ----- 0.450 RESID 14 (S): ----- 0.137 ----- ----- ----- -0.166 RESID 15 (D): ----- 0.026 ----- ----- ----- -0.011 RESID 16 (C): ----- 0.139 ----- ----- ----- 0.403 RESID 17 (P): ----- 0.273 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.025 RESID 19 (A): ----- 0.089 ----- ----- ----- 0.241 RESID 20 (C): ----- -0.563 ----- ----- ----- 0.625 RESID 21 (I): ----- -0.256 ----- ----- ----- -0.135 RESID 22 (C): ----- 0.205 ----- ----- ----- 0.155 RESID 23 (R): ----- -0.235 ----- ----- ----- -0.578 RESID 24 (G): ----- ----- ----- ----- ----- 0.070 RESID 25 (N): ----- -0.028 ----- ----- ----- -0.090 RESID 26 (G): ----- ----- ----- ----- ----- 0.371 RESID 27 (Y): ----- -0.032 ----- ----- ----- -0.941 RESID 28 (C): ----- 0.119 ----- ----- ----- 0.003 RESID 29 (G): ----- ----- ----- ----- ----- 0.920 RESID 30 (E): ----- -0.133 ----- ----- ----- 0.336 RESID 31 (A): ----- 0.131 ----- ----- ----- 0.483 RESID 32 (I): ----- -0.101 ----- ----- ----- 0.293 RESID 33 (Y): ----- 0.073 ----- ----- ----- -1.025 RESID 34 (A): ----- -0.140 ----- ----- ----- -0.293 RESID 35 (A): ----- -0.109 ----- ----- ----- 0.343 RESID 36 (P): ----- -0.193 ----- ----- ----- ----- RESID 37 (F): ----- -0.109 ----- ----- ----- -0.754 RESID 38 (A): ----- -0.033 ----- ----- ----- 0.034 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 41 Average Difference: 0.010 +/- 0.226 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: 0.436 ppm Count: 34 Average Difference: 0.008 +/- 0.443 ppm