For BMRB entry 25846: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 3.982 0.952 RESID 2 (D): H 8.093 8.093 8.054 0.039 RESID 3 (P): HA 4.935 4.935 4.246 0.689 RESID 4 (Y): HA 4.361 4.361 4.239 0.122 RESID 4 (Y): H 7.832 7.832 6.916 0.916 RESID 5 (F): HA 4.349 4.349 4.568 -0.219 RESID 5 (F): H 7.675 7.675 6.888 0.787 RESID 6 (A): HA 4.082 4.082 3.335 0.747 RESID 6 (A): H 8.004 8.004 7.755 0.249 RESID 7 (G): H 7.814 7.814 8.128 -0.314 RESID 8 (V): HA 3.773 3.773 3.758 0.015 RESID 8 (V): H 7.821 7.821 8.323 -0.502 RESID 9 (K): HA 3.982 3.982 3.890 0.092 RESID 9 (K): H 8.180 8.180 8.389 -0.209 RESID 10 (K): HA 4.043 4.043 4.041 0.002 RESID 10 (K): H 7.845 7.845 7.481 0.364 RESID 11 (L): HA 4.193 4.193 4.533 -0.340 RESID 11 (L): H 8.159 8.159 8.049 0.110 RESID 12 (T): HA 3.881 3.881 3.955 -0.074 RESID 12 (T): H 8.177 8.177 7.665 0.512 RESID 13 (K): HA 3.982 3.982 4.070 -0.088 RESID 13 (K): H 7.862 7.862 8.065 -0.203 RESID 14 (A): HA 4.180 4.180 4.226 -0.046 RESID 14 (A): H 7.837 7.837 7.311 0.526 RESID 15 (I): HA 3.750 3.750 3.739 0.011 RESID 15 (I): H 8.292 8.292 7.856 0.436 RESID 16 (L): HA 4.069 4.069 4.146 -0.077 RESID 16 (L): H 8.233 8.233 8.051 0.182 RESID 17 (A): HA 4.181 4.181 4.288 -0.107 RESID 17 (A): H 7.946 7.946 7.428 0.518 RESID 18 (V): HA 3.896 3.896 3.935 -0.039 RESID 18 (V): H 7.904 7.904 7.416 0.488 RESID 19 (R): HA 4.186 4.186 4.457 -0.271 RESID 19 (R): H 8.229 8.229 7.776 0.453 N HA C CA CB H RESID 3 (P): ----- 0.689 ----- ----- ----- ----- RESID 4 (Y): ----- 0.122 ----- ----- ----- 0.916 RESID 5 (F): ----- -0.219 ----- ----- ----- 0.787 RESID 6 (A): ----- 0.747 ----- ----- ----- 0.249 RESID 7 (G): ----- ----- ----- ----- ----- -0.314 RESID 8 (V): ----- 0.015 ----- ----- ----- -0.502 RESID 9 (K): ----- 0.092 ----- ----- ----- -0.209 RESID 10 (K): ----- 0.002 ----- ----- ----- 0.364 RESID 11 (L): ----- -0.340 ----- ----- ----- 0.110 RESID 12 (T): ----- -0.074 ----- ----- ----- 0.512 RESID 13 (K): ----- -0.088 ----- ----- ----- -0.203 RESID 14 (A): ----- -0.046 ----- ----- ----- 0.526 RESID 15 (I): ----- 0.011 ----- ----- ----- 0.436 RESID 16 (L): ----- -0.077 ----- ----- ----- 0.182 RESID 17 (A): ----- -0.107 ----- ----- ----- 0.518 RESID 18 (V): ----- -0.039 ----- ----- ----- 0.488 RESID 19 (R): ----- -0.271 ----- ----- ----- 0.453 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 19 Average Difference: -0.099 +/- 0.348 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: 17 Average Difference: -0.256 +/- 0.392 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 3.971 0.963 RESID 2 (D): H 8.093 8.093 8.045 0.048 RESID 3 (P): HA 4.935 4.935 4.234 0.701 RESID 4 (Y): HA 4.361 4.361 4.290 0.071 RESID 4 (Y): H 7.832 7.832 7.105 0.727 RESID 5 (F): HA 4.349 4.349 4.680 -0.331 RESID 5 (F): H 7.675 7.675 6.836 0.839 RESID 6 (A): HA 4.082 4.082 3.343 0.739 RESID 6 (A): H 8.004 8.004 7.727 0.277 RESID 7 (G): H 7.814 7.814 8.156 -0.342 RESID 8 (V): HA 3.773 3.773 3.785 -0.012 RESID 8 (V): H 7.821 7.821 8.311 -0.490 RESID 9 (K): HA 3.982 3.982 3.973 0.009 RESID 9 (K): H 8.180 8.180 8.516 -0.336 RESID 10 (K): HA 4.043 4.043 4.120 -0.077 RESID 10 (K): H 7.845 7.845 7.477 0.368 RESID 11 (L): HA 4.193 4.193 4.410 -0.217 RESID 11 (L): H 8.159 8.159 8.201 -0.042 RESID 12 (T): HA 3.881 3.881 3.985 -0.104 RESID 12 (T): H 8.177 8.177 7.701 0.476 RESID 13 (K): HA 3.982 3.982 4.055 -0.073 RESID 13 (K): H 7.862 7.862 7.787 0.075 RESID 14 (A): HA 4.180 4.180 4.226 -0.046 RESID 14 (A): H 7.837 7.837 7.382 0.455 RESID 15 (I): HA 3.750 3.750 3.707 0.043 RESID 15 (I): H 8.292 8.292 7.395 0.897 RESID 16 (L): HA 4.069 4.069 4.084 -0.015 RESID 16 (L): H 8.233 8.233 7.851 0.382 RESID 17 (A): HA 4.181 4.181 4.236 -0.055 RESID 17 (A): H 7.946 7.946 7.452 0.494 RESID 18 (V): HA 3.896 3.896 3.833 0.063 RESID 18 (V): H 7.904 7.904 7.234 0.670 RESID 19 (R): HA 4.186 4.186 4.310 -0.124 RESID 19 (R): H 8.229 8.229 7.984 0.245 N HA C CA CB H RESID 3 (P): ----- 0.701 ----- ----- ----- ----- RESID 4 (Y): ----- 0.071 ----- ----- ----- 0.727 RESID 5 (F): ----- -0.331 ----- ----- ----- 0.839 RESID 6 (A): ----- 0.739 ----- ----- ----- 0.277 RESID 7 (G): ----- ----- ----- ----- ----- -0.342 RESID 8 (V): ----- -0.012 ----- ----- ----- -0.490 RESID 9 (K): ----- 0.009 ----- ----- ----- -0.336 RESID 10 (K): ----- -0.077 ----- ----- ----- 0.368 RESID 11 (L): ----- -0.217 ----- ----- ----- -0.042 RESID 12 (T): ----- -0.104 ----- ----- ----- 0.476 RESID 13 (K): ----- -0.073 ----- ----- ----- 0.075 RESID 14 (A): ----- -0.046 ----- ----- ----- 0.455 RESID 15 (I): ----- 0.043 ----- ----- ----- 0.897 RESID 16 (L): ----- -0.015 ----- ----- ----- 0.382 RESID 17 (A): ----- -0.055 ----- ----- ----- 0.494 RESID 18 (V): ----- 0.063 ----- ----- ----- 0.670 RESID 19 (R): ----- -0.124 ----- ----- ----- 0.245 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 19 Average Difference: -0.109 +/- 0.341 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: 17 Average Difference: -0.279 +/- 0.414 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 3.925 1.009 RESID 2 (D): H 8.093 8.093 8.012 0.081 RESID 3 (P): HA 4.935 4.935 4.204 0.731 RESID 4 (Y): HA 4.361 4.361 4.565 -0.204 RESID 4 (Y): H 7.832 7.832 7.400 0.432 RESID 5 (F): HA 4.349 4.349 4.408 -0.059 RESID 5 (F): H 7.675 7.675 6.736 0.939 RESID 6 (A): HA 4.082 4.082 3.410 0.672 RESID 6 (A): H 8.004 8.004 6.876 1.128 RESID 7 (G): H 7.814 7.814 8.711 -0.897 RESID 8 (V): HA 3.773 3.773 3.687 0.086 RESID 8 (V): H 7.821 7.821 7.578 0.243 RESID 9 (K): HA 3.982 3.982 4.221 -0.239 RESID 9 (K): H 8.180 8.180 7.754 0.426 RESID 10 (K): HA 4.043 4.043 4.127 -0.084 RESID 10 (K): H 7.845 7.845 7.873 -0.028 RESID 11 (L): HA 4.193 4.193 4.337 -0.144 RESID 11 (L): H 8.159 8.159 7.878 0.281 RESID 12 (T): HA 3.881 3.881 3.931 -0.050 RESID 12 (T): H 8.177 8.177 7.655 0.522 RESID 13 (K): HA 3.982 3.982 4.076 -0.094 RESID 13 (K): H 7.862 7.862 8.132 -0.270 RESID 14 (A): HA 4.180 4.180 4.320 -0.140 RESID 14 (A): H 7.837 7.837 7.416 0.421 RESID 15 (I): HA 3.750 3.750 3.755 -0.005 RESID 15 (I): H 8.292 8.292 7.534 0.758 RESID 16 (L): HA 4.069 4.069 4.056 0.013 RESID 16 (L): H 8.233 8.233 8.303 -0.070 RESID 17 (A): HA 4.181 4.181 4.189 -0.008 RESID 17 (A): H 7.946 7.946 7.887 0.059 RESID 18 (V): HA 3.896 3.896 3.829 0.067 RESID 18 (V): H 7.904 7.904 7.193 0.711 RESID 19 (R): HA 4.186 4.186 4.344 -0.158 RESID 19 (R): H 8.229 8.229 7.914 0.315 N HA C CA CB H RESID 3 (P): ----- 0.731 ----- ----- ----- ----- RESID 4 (Y): ----- -0.204 ----- ----- ----- 0.432 RESID 5 (F): ----- -0.059 ----- ----- ----- 0.939 RESID 6 (A): ----- 0.672 ----- ----- ----- 1.128 RESID 7 (G): ----- ----- ----- ----- ----- -0.897 RESID 8 (V): ----- 0.086 ----- ----- ----- 0.243 RESID 9 (K): ----- -0.239 ----- ----- ----- 0.426 RESID 10 (K): ----- -0.084 ----- ----- ----- -0.028 RESID 11 (L): ----- -0.144 ----- ----- ----- 0.281 RESID 12 (T): ----- -0.050 ----- ----- ----- 0.522 RESID 13 (K): ----- -0.094 ----- ----- ----- -0.270 RESID 14 (A): ----- -0.140 ----- ----- ----- 0.421 RESID 15 (I): ----- -0.005 ----- ----- ----- 0.758 RESID 16 (L): ----- 0.013 ----- ----- ----- -0.070 RESID 17 (A): ----- -0.008 ----- ----- ----- 0.059 RESID 18 (V): ----- 0.067 ----- ----- ----- 0.711 RESID 19 (R): ----- -0.158 ----- ----- ----- 0.315 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 19 Average Difference: -0.069 +/- 0.343 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: 0.552 ppm Count: 17 Average Difference: -0.297 +/- 0.480 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.291 0.643 RESID 2 (D): H 8.093 8.093 8.039 0.054 RESID 3 (P): HA 4.935 4.935 4.278 0.657 RESID 4 (Y): HA 4.361 4.361 4.445 -0.084 RESID 4 (Y): H 7.832 7.832 7.129 0.703 RESID 5 (F): HA 4.349 4.349 3.819 0.530 RESID 5 (F): H 7.675 7.675 8.168 -0.493 RESID 6 (A): HA 4.082 4.082 3.353 0.729 RESID 6 (A): H 8.004 8.004 5.852 2.152 RESID 7 (G): H 7.814 7.814 7.838 -0.024 RESID 8 (V): HA 3.773 3.773 3.632 0.141 RESID 8 (V): H 7.821 7.821 8.299 -0.478 RESID 9 (K): HA 3.982 3.982 4.078 -0.096 RESID 9 (K): H 8.180 8.180 8.383 -0.203 RESID 10 (K): HA 4.043 4.043 4.078 -0.035 RESID 10 (K): H 7.845 7.845 7.616 0.229 RESID 11 (L): HA 4.193 4.193 4.433 -0.240 RESID 11 (L): H 8.159 8.159 8.081 0.078 RESID 12 (T): HA 3.881 3.881 4.039 -0.158 RESID 12 (T): H 8.177 8.177 7.604 0.573 RESID 13 (K): HA 3.982 3.982 4.123 -0.141 RESID 13 (K): H 7.862 7.862 8.213 -0.351 RESID 14 (A): HA 4.180 4.180 4.279 -0.099 RESID 14 (A): H 7.837 7.837 7.469 0.368 RESID 15 (I): HA 3.750 3.750 3.730 0.020 RESID 15 (I): H 8.292 8.292 7.315 0.977 RESID 16 (L): HA 4.069 4.069 4.086 -0.017 RESID 16 (L): H 8.233 8.233 7.988 0.245 RESID 17 (A): HA 4.181 4.181 4.247 -0.066 RESID 17 (A): H 7.946 7.946 7.400 0.546 RESID 18 (V): HA 3.896 3.896 3.976 -0.080 RESID 18 (V): H 7.904 7.904 7.340 0.564 RESID 19 (R): HA 4.186 4.186 4.260 -0.074 RESID 19 (R): H 8.229 8.229 7.646 0.583 N HA C CA CB H RESID 3 (P): ----- 0.657 ----- ----- ----- ----- RESID 4 (Y): ----- -0.084 ----- ----- ----- 0.703 RESID 5 (F): ----- 0.530 ----- ----- ----- -0.493 RESID 6 (A): ----- 0.729 ----- ----- ----- 2.152 RESID 7 (G): ----- ----- ----- ----- ----- -0.024 RESID 8 (V): ----- 0.141 ----- ----- ----- -0.478 RESID 9 (K): ----- -0.096 ----- ----- ----- -0.203 RESID 10 (K): ----- -0.035 ----- ----- ----- 0.229 RESID 11 (L): ----- -0.240 ----- ----- ----- 0.078 RESID 12 (T): ----- -0.158 ----- ----- ----- 0.573 RESID 13 (K): ----- -0.141 ----- ----- ----- -0.351 RESID 14 (A): ----- -0.099 ----- ----- ----- 0.368 RESID 15 (I): ----- 0.020 ----- ----- ----- 0.977 RESID 16 (L): ----- -0.017 ----- ----- ----- 0.245 RESID 17 (A): ----- -0.066 ----- ----- ----- 0.546 RESID 18 (V): ----- -0.080 ----- ----- ----- 0.564 RESID 19 (R): ----- -0.074 ----- ----- ----- 0.583 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 19 Average Difference: -0.115 +/- 0.310 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: 0.697 ppm Count: 17 Average Difference: -0.325 +/- 0.636 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 3.863 1.071 RESID 2 (D): H 8.093 8.093 7.963 0.130 RESID 3 (P): HA 4.935 4.935 4.174 0.761 RESID 4 (Y): HA 4.361 4.361 4.305 0.056 RESID 4 (Y): H 7.832 7.832 7.004 0.828 RESID 5 (F): HA 4.349 4.349 4.782 -0.433 RESID 5 (F): H 7.675 7.675 7.287 0.388 RESID 6 (A): HA 4.082 4.082 4.024 0.058 RESID 6 (A): H 8.004 8.004 7.658 0.346 RESID 7 (G): H 7.814 7.814 8.019 -0.205 RESID 8 (V): HA 3.773 3.773 3.648 0.125 RESID 8 (V): H 7.821 7.821 8.442 -0.621 RESID 9 (K): HA 3.982 3.982 4.234 -0.252 RESID 9 (K): H 8.180 8.180 8.556 -0.376 RESID 10 (K): HA 4.043 4.043 4.131 -0.088 RESID 10 (K): H 7.845 7.845 7.609 0.236 RESID 11 (L): HA 4.193 4.193 4.423 -0.230 RESID 11 (L): H 8.159 8.159 8.137 0.022 RESID 12 (T): HA 3.881 3.881 4.034 -0.153 RESID 12 (T): H 8.177 8.177 7.744 0.433 RESID 13 (K): HA 3.982 3.982 4.068 -0.086 RESID 13 (K): H 7.862 7.862 8.276 -0.414 RESID 14 (A): HA 4.180 4.180 4.267 -0.087 RESID 14 (A): H 7.837 7.837 7.515 0.322 RESID 15 (I): HA 3.750 3.750 3.814 -0.064 RESID 15 (I): H 8.292 8.292 7.270 1.022 RESID 16 (L): HA 4.069 4.069 4.085 -0.016 RESID 16 (L): H 8.233 8.233 8.378 -0.145 RESID 17 (A): HA 4.181 4.181 4.233 -0.052 RESID 17 (A): H 7.946 7.946 7.607 0.339 RESID 18 (V): HA 3.896 3.896 3.959 -0.063 RESID 18 (V): H 7.904 7.904 7.451 0.453 RESID 19 (R): HA 4.186 4.186 4.316 -0.130 RESID 19 (R): H 8.229 8.229 7.809 0.420 N HA C CA CB H RESID 3 (P): ----- 0.761 ----- ----- ----- ----- RESID 4 (Y): ----- 0.056 ----- ----- ----- 0.828 RESID 5 (F): ----- -0.433 ----- ----- ----- 0.388 RESID 6 (A): ----- 0.058 ----- ----- ----- 0.346 RESID 7 (G): ----- ----- ----- ----- ----- -0.205 RESID 8 (V): ----- 0.125 ----- ----- ----- -0.621 RESID 9 (K): ----- -0.252 ----- ----- ----- -0.376 RESID 10 (K): ----- -0.088 ----- ----- ----- 0.236 RESID 11 (L): ----- -0.230 ----- ----- ----- 0.022 RESID 12 (T): ----- -0.153 ----- ----- ----- 0.433 RESID 13 (K): ----- -0.086 ----- ----- ----- -0.414 RESID 14 (A): ----- -0.087 ----- ----- ----- 0.322 RESID 15 (I): ----- -0.064 ----- ----- ----- 1.022 RESID 16 (L): ----- -0.016 ----- ----- ----- -0.145 RESID 17 (A): ----- -0.052 ----- ----- ----- 0.339 RESID 18 (V): ----- -0.063 ----- ----- ----- 0.453 RESID 19 (R): ----- -0.130 ----- ----- ----- 0.420 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 19 Average Difference: -0.012 +/- 0.345 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: 0.462 ppm Count: 17 Average Difference: -0.187 +/- 0.435 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.375 0.559 RESID 2 (D): H 8.093 8.093 7.969 0.124 RESID 3 (P): HA 4.935 4.935 4.314 0.621 RESID 4 (Y): HA 4.361 4.361 4.567 -0.206 RESID 4 (Y): H 7.832 7.832 7.508 0.324 RESID 5 (F): HA 4.349 4.349 4.086 0.263 RESID 5 (F): H 7.675 7.675 8.315 -0.640 RESID 6 (A): HA 4.082 4.082 3.776 0.306 RESID 6 (A): H 8.004 8.004 7.284 0.720 RESID 7 (G): H 7.814 7.814 7.724 0.090 RESID 8 (V): HA 3.773 3.773 3.577 0.196 RESID 8 (V): H 7.821 7.821 8.295 -0.474 RESID 9 (K): HA 3.982 3.982 4.139 -0.157 RESID 9 (K): H 8.180 8.180 8.239 -0.059 RESID 10 (K): HA 4.043 4.043 4.098 -0.055 RESID 10 (K): H 7.845 7.845 7.660 0.185 RESID 11 (L): HA 4.193 4.193 4.414 -0.221 RESID 11 (L): H 8.159 8.159 8.033 0.126 RESID 12 (T): HA 3.881 3.881 3.997 -0.116 RESID 12 (T): H 8.177 8.177 7.781 0.396 RESID 13 (K): HA 3.982 3.982 4.057 -0.075 RESID 13 (K): H 7.862 7.862 8.213 -0.351 RESID 14 (A): HA 4.180 4.180 4.279 -0.099 RESID 14 (A): H 7.837 7.837 7.475 0.362 RESID 15 (I): HA 3.750 3.750 3.727 0.023 RESID 15 (I): H 8.292 8.292 7.406 0.886 RESID 16 (L): HA 4.069 4.069 4.082 -0.013 RESID 16 (L): H 8.233 8.233 8.403 -0.170 RESID 17 (A): HA 4.181 4.181 4.272 -0.091 RESID 17 (A): H 7.946 7.946 7.538 0.408 RESID 18 (V): HA 3.896 3.896 3.844 0.052 RESID 18 (V): H 7.904 7.904 7.437 0.467 RESID 19 (R): HA 4.186 4.186 4.293 -0.107 RESID 19 (R): H 8.229 8.229 8.013 0.216 N HA C CA CB H RESID 3 (P): ----- 0.621 ----- ----- ----- ----- RESID 4 (Y): ----- -0.206 ----- ----- ----- 0.324 RESID 5 (F): ----- 0.263 ----- ----- ----- -0.640 RESID 6 (A): ----- 0.306 ----- ----- ----- 0.720 RESID 7 (G): ----- ----- ----- ----- ----- 0.090 RESID 8 (V): ----- 0.196 ----- ----- ----- -0.474 RESID 9 (K): ----- -0.157 ----- ----- ----- -0.059 RESID 10 (K): ----- -0.055 ----- ----- ----- 0.185 RESID 11 (L): ----- -0.221 ----- ----- ----- 0.126 RESID 12 (T): ----- -0.116 ----- ----- ----- 0.396 RESID 13 (K): ----- -0.075 ----- ----- ----- -0.351 RESID 14 (A): ----- -0.099 ----- ----- ----- 0.362 RESID 15 (I): ----- 0.023 ----- ----- ----- 0.886 RESID 16 (L): ----- -0.013 ----- ----- ----- -0.170 RESID 17 (A): ----- -0.091 ----- ----- ----- 0.408 RESID 18 (V): ----- 0.052 ----- ----- ----- 0.467 RESID 19 (R): ----- -0.107 ----- ----- ----- 0.216 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 19 Average Difference: -0.047 +/- 0.239 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: 0.420 ppm Count: 17 Average Difference: -0.154 +/- 0.402 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.611 0.323 RESID 2 (D): H 8.093 8.093 8.232 -0.139 RESID 3 (P): HA 4.935 4.935 4.285 0.650 RESID 4 (Y): HA 4.361 4.361 4.396 -0.035 RESID 4 (Y): H 7.832 7.832 6.715 1.117 RESID 5 (F): HA 4.349 4.349 3.911 0.438 RESID 5 (F): H 7.675 7.675 8.581 -0.906 RESID 6 (A): HA 4.082 4.082 3.180 0.902 RESID 6 (A): H 8.004 8.004 6.326 1.678 RESID 7 (G): H 7.814 7.814 7.899 -0.085 RESID 8 (V): HA 3.773 3.773 3.660 0.113 RESID 8 (V): H 7.821 7.821 8.305 -0.484 RESID 9 (K): HA 3.982 3.982 4.062 -0.080 RESID 9 (K): H 8.180 8.180 8.459 -0.279 RESID 10 (K): HA 4.043 4.043 4.113 -0.070 RESID 10 (K): H 7.845 7.845 7.464 0.381 RESID 11 (L): HA 4.193 4.193 4.401 -0.208 RESID 11 (L): H 8.159 8.159 8.126 0.033 RESID 12 (T): HA 3.881 3.881 4.000 -0.119 RESID 12 (T): H 8.177 8.177 7.662 0.515 RESID 13 (K): HA 3.982 3.982 4.059 -0.078 RESID 13 (K): H 7.862 7.862 8.304 -0.442 RESID 14 (A): HA 4.180 4.180 4.257 -0.077 RESID 14 (A): H 7.837 7.837 7.419 0.418 RESID 15 (I): HA 3.750 3.750 3.867 -0.117 RESID 15 (I): H 8.292 8.292 7.122 1.170 RESID 16 (L): HA 4.069 4.069 4.064 0.005 RESID 16 (L): H 8.233 8.233 8.382 -0.149 RESID 17 (A): HA 4.181 4.181 4.192 -0.011 RESID 17 (A): H 7.946 7.946 8.130 -0.184 RESID 18 (V): HA 3.896 3.896 4.144 -0.248 RESID 18 (V): H 7.904 7.904 7.450 0.454 RESID 19 (R): HA 4.186 4.186 4.037 0.149 RESID 19 (R): H 8.229 8.229 7.854 0.375 N HA C CA CB H RESID 3 (P): ----- 0.650 ----- ----- ----- ----- RESID 4 (Y): ----- -0.035 ----- ----- ----- 1.117 RESID 5 (F): ----- 0.438 ----- ----- ----- -0.906 RESID 6 (A): ----- 0.902 ----- ----- ----- 1.678 RESID 7 (G): ----- ----- ----- ----- ----- -0.085 RESID 8 (V): ----- 0.113 ----- ----- ----- -0.484 RESID 9 (K): ----- -0.080 ----- ----- ----- -0.279 RESID 10 (K): ----- -0.070 ----- ----- ----- 0.381 RESID 11 (L): ----- -0.208 ----- ----- ----- 0.033 RESID 12 (T): ----- -0.119 ----- ----- ----- 0.515 RESID 13 (K): ----- -0.078 ----- ----- ----- -0.442 RESID 14 (A): ----- -0.077 ----- ----- ----- 0.418 RESID 15 (I): ----- -0.117 ----- ----- ----- 1.170 RESID 16 (L): ----- 0.005 ----- ----- ----- -0.149 RESID 17 (A): ----- -0.011 ----- ----- ----- -0.184 RESID 18 (V): ----- -0.248 ----- ----- ----- 0.454 RESID 19 (R): ----- 0.149 ----- ----- ----- 0.375 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 19 Average Difference: -0.100 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.676 ppm Count: 17 Average Difference: -0.204 +/- 0.665 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 3.880 1.054 RESID 2 (D): H 8.093 8.093 7.968 0.125 RESID 3 (P): HA 4.935 4.935 4.192 0.743 RESID 4 (Y): HA 4.361 4.361 4.325 0.036 RESID 4 (Y): H 7.832 7.832 7.035 0.797 RESID 5 (F): HA 4.349 4.349 4.696 -0.347 RESID 5 (F): H 7.675 7.675 7.357 0.318 RESID 6 (A): HA 4.082 4.082 4.094 -0.012 RESID 6 (A): H 8.004 8.004 7.809 0.195 RESID 7 (G): H 7.814 7.814 8.687 -0.873 RESID 8 (V): HA 3.773 3.773 3.755 0.018 RESID 8 (V): H 7.821 7.821 8.293 -0.472 RESID 9 (K): HA 3.982 3.982 4.207 -0.225 RESID 9 (K): H 8.180 8.180 8.461 -0.281 RESID 10 (K): HA 4.043 4.043 4.079 -0.036 RESID 10 (K): H 7.845 7.845 7.584 0.261 RESID 11 (L): HA 4.193 4.193 4.367 -0.174 RESID 11 (L): H 8.159 8.159 7.953 0.206 RESID 12 (T): HA 3.881 3.881 4.031 -0.150 RESID 12 (T): H 8.177 8.177 7.666 0.511 RESID 13 (K): HA 3.982 3.982 4.059 -0.077 RESID 13 (K): H 7.862 7.862 8.334 -0.472 RESID 14 (A): HA 4.180 4.180 4.250 -0.070 RESID 14 (A): H 7.837 7.837 7.478 0.359 RESID 15 (I): HA 3.750 3.750 3.747 0.003 RESID 15 (I): H 8.292 8.292 7.349 0.943 RESID 16 (L): HA 4.069 4.069 4.029 0.040 RESID 16 (L): H 8.233 8.233 8.343 -0.110 RESID 17 (A): HA 4.181 4.181 4.203 -0.022 RESID 17 (A): H 7.946 7.946 7.739 0.207 RESID 18 (V): HA 3.896 3.896 3.831 0.065 RESID 18 (V): H 7.904 7.904 7.197 0.707 RESID 19 (R): HA 4.186 4.186 4.325 -0.139 RESID 19 (R): H 8.229 8.229 8.126 0.103 N HA C CA CB H RESID 3 (P): ----- 0.743 ----- ----- ----- ----- RESID 4 (Y): ----- 0.036 ----- ----- ----- 0.797 RESID 5 (F): ----- -0.347 ----- ----- ----- 0.318 RESID 6 (A): ----- -0.012 ----- ----- ----- 0.195 RESID 7 (G): ----- ----- ----- ----- ----- -0.873 RESID 8 (V): ----- 0.018 ----- ----- ----- -0.472 RESID 9 (K): ----- -0.225 ----- ----- ----- -0.281 RESID 10 (K): ----- -0.036 ----- ----- ----- 0.261 RESID 11 (L): ----- -0.174 ----- ----- ----- 0.206 RESID 12 (T): ----- -0.150 ----- ----- ----- 0.511 RESID 13 (K): ----- -0.077 ----- ----- ----- -0.472 RESID 14 (A): ----- -0.070 ----- ----- ----- 0.359 RESID 15 (I): ----- 0.003 ----- ----- ----- 0.943 RESID 16 (L): ----- 0.040 ----- ----- ----- -0.110 RESID 17 (A): ----- -0.022 ----- ----- ----- 0.207 RESID 18 (V): ----- 0.065 ----- ----- ----- 0.707 RESID 19 (R): ----- -0.139 ----- ----- ----- 0.103 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 19 Average Difference: -0.065 +/- 0.332 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: 0.487 ppm Count: 17 Average Difference: -0.149 +/- 0.478 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.158 0.776 RESID 2 (D): H 8.093 8.093 7.885 0.208 RESID 3 (P): HA 4.935 4.935 4.241 0.694 RESID 4 (Y): HA 4.361 4.361 4.600 -0.239 RESID 4 (Y): H 7.832 7.832 7.213 0.619 RESID 5 (F): HA 4.349 4.349 4.602 -0.253 RESID 5 (F): H 7.675 7.675 7.109 0.566 RESID 6 (A): HA 4.082 4.082 3.259 0.823 RESID 6 (A): H 8.004 8.004 6.938 1.066 RESID 7 (G): H 7.814 7.814 8.832 -1.018 RESID 8 (V): HA 3.773 3.773 3.583 0.190 RESID 8 (V): H 7.821 7.821 7.606 0.215 RESID 9 (K): HA 3.982 3.982 4.237 -0.255 RESID 9 (K): H 8.180 8.180 7.883 0.297 RESID 10 (K): HA 4.043 4.043 4.147 -0.104 RESID 10 (K): H 7.845 7.845 7.883 -0.038 RESID 11 (L): HA 4.193 4.193 4.393 -0.200 RESID 11 (L): H 8.159 8.159 7.946 0.213 RESID 12 (T): HA 3.881 3.881 3.973 -0.092 RESID 12 (T): H 8.177 8.177 7.716 0.461 RESID 13 (K): HA 3.982 3.982 4.112 -0.130 RESID 13 (K): H 7.862 7.862 8.056 -0.194 RESID 14 (A): HA 4.180 4.180 4.364 -0.184 RESID 14 (A): H 7.837 7.837 7.418 0.419 RESID 15 (I): HA 3.750 3.750 3.747 0.003 RESID 15 (I): H 8.292 8.292 7.546 0.746 RESID 16 (L): HA 4.069 4.069 4.076 -0.007 RESID 16 (L): H 8.233 8.233 8.179 0.054 RESID 17 (A): HA 4.181 4.181 4.238 -0.057 RESID 17 (A): H 7.946 7.946 7.270 0.676 RESID 18 (V): HA 3.896 3.896 3.984 -0.088 RESID 18 (V): H 7.904 7.904 7.489 0.415 RESID 19 (R): HA 4.186 4.186 4.377 -0.191 RESID 19 (R): H 8.229 8.229 7.904 0.325 N HA C CA CB H RESID 3 (P): ----- 0.694 ----- ----- ----- ----- RESID 4 (Y): ----- -0.239 ----- ----- ----- 0.619 RESID 5 (F): ----- -0.253 ----- ----- ----- 0.566 RESID 6 (A): ----- 0.823 ----- ----- ----- 1.066 RESID 7 (G): ----- ----- ----- ----- ----- -1.018 RESID 8 (V): ----- 0.190 ----- ----- ----- 0.215 RESID 9 (K): ----- -0.255 ----- ----- ----- 0.297 RESID 10 (K): ----- -0.104 ----- ----- ----- -0.038 RESID 11 (L): ----- -0.200 ----- ----- ----- 0.213 RESID 12 (T): ----- -0.092 ----- ----- ----- 0.461 RESID 13 (K): ----- -0.130 ----- ----- ----- -0.194 RESID 14 (A): ----- -0.184 ----- ----- ----- 0.419 RESID 15 (I): ----- 0.003 ----- ----- ----- 0.746 RESID 16 (L): ----- -0.007 ----- ----- ----- 0.054 RESID 17 (A): ----- -0.057 ----- ----- ----- 0.676 RESID 18 (V): ----- -0.088 ----- ----- ----- 0.415 RESID 19 (R): ----- -0.191 ----- ----- ----- 0.325 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 19 Average Difference: -0.027 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 17 Average Difference: -0.296 +/- 0.456 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.688 0.246 RESID 2 (D): H 8.093 8.093 8.124 -0.031 RESID 3 (P): HA 4.935 4.935 4.297 0.638 RESID 4 (Y): HA 4.361 4.361 4.450 -0.089 RESID 4 (Y): H 7.832 7.832 6.804 1.028 RESID 5 (F): HA 4.349 4.349 3.998 0.351 RESID 5 (F): H 7.675 7.675 8.704 -1.029 RESID 6 (A): HA 4.082 4.082 2.879 1.203 RESID 6 (A): H 8.004 8.004 5.493 2.511 RESID 7 (G): H 7.814 7.814 8.689 -0.875 RESID 8 (V): HA 3.773 3.773 3.626 0.147 RESID 8 (V): H 7.821 7.821 7.745 0.076 RESID 9 (K): HA 3.982 3.982 4.153 -0.171 RESID 9 (K): H 8.180 8.180 7.775 0.405 RESID 10 (K): HA 4.043 4.043 4.086 -0.043 RESID 10 (K): H 7.845 7.845 7.806 0.039 RESID 11 (L): HA 4.193 4.193 4.394 -0.201 RESID 11 (L): H 8.159 8.159 7.916 0.243 RESID 12 (T): HA 3.881 3.881 4.115 -0.234 RESID 12 (T): H 8.177 8.177 7.636 0.541 RESID 13 (K): HA 3.982 3.982 4.120 -0.138 RESID 13 (K): H 7.862 7.862 8.420 -0.558 RESID 14 (A): HA 4.180 4.180 4.289 -0.109 RESID 14 (A): H 7.837 7.837 7.474 0.363 RESID 15 (I): HA 3.750 3.750 3.747 0.003 RESID 15 (I): H 8.292 8.292 7.326 0.966 RESID 16 (L): HA 4.069 4.069 4.070 -0.001 RESID 16 (L): H 8.233 8.233 8.131 0.102 RESID 17 (A): HA 4.181 4.181 4.243 -0.062 RESID 17 (A): H 7.946 7.946 7.328 0.618 RESID 18 (V): HA 3.896 3.896 3.999 -0.103 RESID 18 (V): H 7.904 7.904 7.490 0.414 RESID 19 (R): HA 4.186 4.186 4.391 -0.205 RESID 19 (R): H 8.229 8.229 7.983 0.246 N HA C CA CB H RESID 3 (P): ----- 0.638 ----- ----- ----- ----- RESID 4 (Y): ----- -0.089 ----- ----- ----- 1.028 RESID 5 (F): ----- 0.351 ----- ----- ----- -1.029 RESID 6 (A): ----- 1.203 ----- ----- ----- 2.511 RESID 7 (G): ----- ----- ----- ----- ----- -0.875 RESID 8 (V): ----- 0.147 ----- ----- ----- 0.076 RESID 9 (K): ----- -0.171 ----- ----- ----- 0.405 RESID 10 (K): ----- -0.043 ----- ----- ----- 0.039 RESID 11 (L): ----- -0.201 ----- ----- ----- 0.243 RESID 12 (T): ----- -0.234 ----- ----- ----- 0.541 RESID 13 (K): ----- -0.138 ----- ----- ----- -0.558 RESID 14 (A): ----- -0.109 ----- ----- ----- 0.363 RESID 15 (I): ----- 0.003 ----- ----- ----- 0.966 RESID 16 (L): ----- -0.001 ----- ----- ----- 0.102 RESID 17 (A): ----- -0.062 ----- ----- ----- 0.618 RESID 18 (V): ----- -0.103 ----- ----- ----- 0.414 RESID 19 (R): ----- -0.205 ----- ----- ----- 0.246 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 19 Average Difference: -0.055 +/- 0.353 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: 0.830 ppm Count: 17 Average Difference: -0.297 +/- 0.799 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.318 0.616 RESID 2 (D): H 8.093 8.093 7.897 0.196 RESID 3 (P): HA 4.935 4.935 4.243 0.692 RESID 4 (Y): HA 4.361 4.361 4.457 -0.096 RESID 4 (Y): H 7.832 7.832 6.897 0.935 RESID 5 (F): HA 4.349 4.349 4.255 0.094 RESID 5 (F): H 7.675 7.675 8.799 -1.124 RESID 6 (A): HA 4.082 4.082 3.694 0.388 RESID 6 (A): H 8.004 8.004 7.389 0.615 RESID 7 (G): H 7.814 7.814 7.670 0.144 RESID 8 (V): HA 3.773 3.773 3.662 0.111 RESID 8 (V): H 7.821 7.821 8.352 -0.531 RESID 9 (K): HA 3.982 3.982 4.217 -0.235 RESID 9 (K): H 8.180 8.180 8.465 -0.285 RESID 10 (K): HA 4.043 4.043 4.109 -0.066 RESID 10 (K): H 7.845 7.845 7.569 0.276 RESID 11 (L): HA 4.193 4.193 4.440 -0.247 RESID 11 (L): H 8.159 8.159 8.072 0.087 RESID 12 (T): HA 3.881 3.881 3.967 -0.086 RESID 12 (T): H 8.177 8.177 7.692 0.485 RESID 13 (K): HA 3.982 3.982 4.083 -0.101 RESID 13 (K): H 7.862 7.862 8.180 -0.318 RESID 14 (A): HA 4.180 4.180 4.321 -0.141 RESID 14 (A): H 7.837 7.837 7.391 0.446 RESID 15 (I): HA 3.750 3.750 3.740 0.010 RESID 15 (I): H 8.292 8.292 7.498 0.794 RESID 16 (L): HA 4.069 4.069 4.096 -0.027 RESID 16 (L): H 8.233 8.233 8.301 -0.068 RESID 17 (A): HA 4.181 4.181 4.248 -0.067 RESID 17 (A): H 7.946 7.946 7.417 0.529 RESID 18 (V): HA 3.896 3.896 4.008 -0.112 RESID 18 (V): H 7.904 7.904 7.414 0.490 RESID 19 (R): HA 4.186 4.186 4.289 -0.103 RESID 19 (R): H 8.229 8.229 7.732 0.497 N HA C CA CB H RESID 3 (P): ----- 0.692 ----- ----- ----- ----- RESID 4 (Y): ----- -0.096 ----- ----- ----- 0.935 RESID 5 (F): ----- 0.094 ----- ----- ----- -1.124 RESID 6 (A): ----- 0.388 ----- ----- ----- 0.615 RESID 7 (G): ----- ----- ----- ----- ----- 0.144 RESID 8 (V): ----- 0.111 ----- ----- ----- -0.531 RESID 9 (K): ----- -0.235 ----- ----- ----- -0.285 RESID 10 (K): ----- -0.066 ----- ----- ----- 0.276 RESID 11 (L): ----- -0.247 ----- ----- ----- 0.087 RESID 12 (T): ----- -0.086 ----- ----- ----- 0.485 RESID 13 (K): ----- -0.101 ----- ----- ----- -0.318 RESID 14 (A): ----- -0.141 ----- ----- ----- 0.446 RESID 15 (I): ----- 0.010 ----- ----- ----- 0.794 RESID 16 (L): ----- -0.027 ----- ----- ----- -0.068 RESID 17 (A): ----- -0.067 ----- ----- ----- 0.529 RESID 18 (V): ----- -0.112 ----- ----- ----- 0.490 RESID 19 (R): ----- -0.103 ----- ----- ----- 0.497 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: 19 Average Difference: -0.031 +/- 0.259 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: 0.540 ppm Count: 17 Average Difference: -0.186 +/- 0.523 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 3.893 1.041 RESID 2 (D): H 8.093 8.093 8.003 0.090 RESID 3 (P): HA 4.935 4.935 4.252 0.683 RESID 4 (Y): HA 4.361 4.361 4.493 -0.132 RESID 4 (Y): H 7.832 7.832 7.113 0.719 RESID 5 (F): HA 4.349 4.349 4.553 -0.204 RESID 5 (F): H 7.675 7.675 7.079 0.596 RESID 6 (A): HA 4.082 4.082 3.839 0.243 RESID 6 (A): H 8.004 8.004 8.079 -0.075 RESID 7 (G): H 7.814 7.814 8.372 -0.558 RESID 8 (V): HA 3.773 3.773 3.434 0.339 RESID 8 (V): H 7.821 7.821 7.469 0.352 RESID 9 (K): HA 3.982 3.982 4.159 -0.177 RESID 9 (K): H 8.180 8.180 8.162 0.018 RESID 10 (K): HA 4.043 4.043 4.110 -0.067 RESID 10 (K): H 7.845 7.845 7.537 0.308 RESID 11 (L): HA 4.193 4.193 4.301 -0.108 RESID 11 (L): H 8.159 8.159 7.790 0.369 RESID 12 (T): HA 3.881 3.881 3.920 -0.039 RESID 12 (T): H 8.177 8.177 7.698 0.479 RESID 13 (K): HA 3.982 3.982 4.092 -0.110 RESID 13 (K): H 7.862 7.862 8.072 -0.210 RESID 14 (A): HA 4.180 4.180 4.326 -0.146 RESID 14 (A): H 7.837 7.837 7.404 0.433 RESID 15 (I): HA 3.750 3.750 3.778 -0.028 RESID 15 (I): H 8.292 8.292 7.536 0.756 RESID 16 (L): HA 4.069 4.069 4.062 0.007 RESID 16 (L): H 8.233 8.233 8.519 -0.286 RESID 17 (A): HA 4.181 4.181 4.172 0.009 RESID 17 (A): H 7.946 7.946 7.987 -0.041 RESID 18 (V): HA 3.896 3.896 3.976 -0.080 RESID 18 (V): H 7.904 7.904 7.495 0.409 RESID 19 (R): HA 4.186 4.186 4.362 -0.176 RESID 19 (R): H 8.229 8.229 8.203 0.026 N HA C CA CB H RESID 3 (P): ----- 0.683 ----- ----- ----- ----- RESID 4 (Y): ----- -0.132 ----- ----- ----- 0.719 RESID 5 (F): ----- -0.204 ----- ----- ----- 0.596 RESID 6 (A): ----- 0.243 ----- ----- ----- -0.075 RESID 7 (G): ----- ----- ----- ----- ----- -0.558 RESID 8 (V): ----- 0.339 ----- ----- ----- 0.352 RESID 9 (K): ----- -0.177 ----- ----- ----- 0.018 RESID 10 (K): ----- -0.067 ----- ----- ----- 0.308 RESID 11 (L): ----- -0.108 ----- ----- ----- 0.369 RESID 12 (T): ----- -0.039 ----- ----- ----- 0.479 RESID 13 (K): ----- -0.110 ----- ----- ----- -0.210 RESID 14 (A): ----- -0.146 ----- ----- ----- 0.433 RESID 15 (I): ----- -0.028 ----- ----- ----- 0.756 RESID 16 (L): ----- 0.007 ----- ----- ----- -0.286 RESID 17 (A): ----- 0.009 ----- ----- ----- -0.041 RESID 18 (V): ----- -0.080 ----- ----- ----- 0.409 RESID 19 (R): ----- -0.176 ----- ----- ----- 0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 19 Average Difference: -0.081 +/- 0.324 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: 0.409 ppm Count: 17 Average Difference: -0.199 +/- 0.368 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.089 0.845 RESID 2 (D): H 8.093 8.093 7.937 0.156 RESID 3 (P): HA 4.935 4.935 4.267 0.668 RESID 4 (Y): HA 4.361 4.361 4.501 -0.140 RESID 4 (Y): H 7.832 7.832 7.139 0.693 RESID 5 (F): HA 4.349 4.349 4.534 -0.185 RESID 5 (F): H 7.675 7.675 6.980 0.695 RESID 6 (A): HA 4.082 4.082 3.327 0.755 RESID 6 (A): H 8.004 8.004 7.058 0.946 RESID 7 (G): H 7.814 7.814 8.807 -0.993 RESID 8 (V): HA 3.773 3.773 3.685 0.088 RESID 8 (V): H 7.821 7.821 7.661 0.160 RESID 9 (K): HA 3.982 3.982 4.241 -0.259 RESID 9 (K): H 8.180 8.180 7.804 0.376 RESID 10 (K): HA 4.043 4.043 4.152 -0.109 RESID 10 (K): H 7.845 7.845 7.880 -0.035 RESID 11 (L): HA 4.193 4.193 4.358 -0.165 RESID 11 (L): H 8.159 8.159 8.046 0.113 RESID 12 (T): HA 3.881 3.881 4.023 -0.142 RESID 12 (T): H 8.177 8.177 7.697 0.480 RESID 13 (K): HA 3.982 3.982 4.048 -0.066 RESID 13 (K): H 7.862 7.862 8.244 -0.382 RESID 14 (A): HA 4.180 4.180 4.268 -0.088 RESID 14 (A): H 7.837 7.837 7.495 0.342 RESID 15 (I): HA 3.750 3.750 3.732 0.018 RESID 15 (I): H 8.292 8.292 7.361 0.931 RESID 16 (L): HA 4.069 4.069 4.079 -0.010 RESID 16 (L): H 8.233 8.233 7.937 0.296 RESID 17 (A): HA 4.181 4.181 4.240 -0.059 RESID 17 (A): H 7.946 7.946 7.326 0.620 RESID 18 (V): HA 3.896 3.896 3.790 0.106 RESID 18 (V): H 7.904 7.904 7.215 0.689 RESID 19 (R): HA 4.186 4.186 4.308 -0.122 RESID 19 (R): H 8.229 8.229 7.706 0.523 N HA C CA CB H RESID 3 (P): ----- 0.668 ----- ----- ----- ----- RESID 4 (Y): ----- -0.140 ----- ----- ----- 0.693 RESID 5 (F): ----- -0.185 ----- ----- ----- 0.695 RESID 6 (A): ----- 0.755 ----- ----- ----- 0.946 RESID 7 (G): ----- ----- ----- ----- ----- -0.993 RESID 8 (V): ----- 0.088 ----- ----- ----- 0.160 RESID 9 (K): ----- -0.259 ----- ----- ----- 0.376 RESID 10 (K): ----- -0.109 ----- ----- ----- -0.035 RESID 11 (L): ----- -0.165 ----- ----- ----- 0.113 RESID 12 (T): ----- -0.142 ----- ----- ----- 0.480 RESID 13 (K): ----- -0.066 ----- ----- ----- -0.382 RESID 14 (A): ----- -0.088 ----- ----- ----- 0.342 RESID 15 (I): ----- 0.018 ----- ----- ----- 0.931 RESID 16 (L): ----- -0.010 ----- ----- ----- 0.296 RESID 17 (A): ----- -0.059 ----- ----- ----- 0.620 RESID 18 (V): ----- 0.106 ----- ----- ----- 0.689 RESID 19 (R): ----- -0.122 ----- ----- ----- 0.523 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 19 Average Difference: -0.052 +/- 0.327 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: 0.575 ppm Count: 17 Average Difference: -0.330 +/- 0.486 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.226 0.708 RESID 2 (D): H 8.093 8.093 7.991 0.102 RESID 3 (P): HA 4.935 4.935 4.306 0.629 RESID 4 (Y): HA 4.361 4.361 4.351 0.010 RESID 4 (Y): H 7.832 7.832 6.841 0.991 RESID 5 (F): HA 4.349 4.349 3.927 0.422 RESID 5 (F): H 7.675 7.675 8.262 -0.587 RESID 6 (A): HA 4.082 4.082 3.888 0.194 RESID 6 (A): H 8.004 8.004 7.264 0.740 RESID 7 (G): H 7.814 7.814 8.008 -0.194 RESID 8 (V): HA 3.773 3.773 3.608 0.165 RESID 8 (V): H 7.821 7.821 8.326 -0.505 RESID 9 (K): HA 3.982 3.982 4.189 -0.207 RESID 9 (K): H 8.180 8.180 8.348 -0.168 RESID 10 (K): HA 4.043 4.043 4.073 -0.030 RESID 10 (K): H 7.845 7.845 7.576 0.269 RESID 11 (L): HA 4.193 4.193 4.389 -0.196 RESID 11 (L): H 8.159 8.159 8.058 0.101 RESID 12 (T): HA 3.881 3.881 4.062 -0.181 RESID 12 (T): H 8.177 8.177 7.649 0.528 RESID 13 (K): HA 3.982 3.982 4.070 -0.088 RESID 13 (K): H 7.862 7.862 8.298 -0.436 RESID 14 (A): HA 4.180 4.180 4.246 -0.066 RESID 14 (A): H 7.837 7.837 7.514 0.323 RESID 15 (I): HA 3.750 3.750 3.787 -0.037 RESID 15 (I): H 8.292 8.292 7.314 0.978 RESID 16 (L): HA 4.069 4.069 4.069 0.000 RESID 16 (L): H 8.233 8.233 8.446 -0.213 RESID 17 (A): HA 4.181 4.181 4.244 -0.063 RESID 17 (A): H 7.946 7.946 7.436 0.510 RESID 18 (V): HA 3.896 3.896 3.790 0.106 RESID 18 (V): H 7.904 7.904 7.227 0.677 RESID 19 (R): HA 4.186 4.186 4.268 -0.082 RESID 19 (R): H 8.229 8.229 7.855 0.374 N HA C CA CB H RESID 3 (P): ----- 0.629 ----- ----- ----- ----- RESID 4 (Y): ----- 0.010 ----- ----- ----- 0.991 RESID 5 (F): ----- 0.422 ----- ----- ----- -0.587 RESID 6 (A): ----- 0.194 ----- ----- ----- 0.740 RESID 7 (G): ----- ----- ----- ----- ----- -0.194 RESID 8 (V): ----- 0.165 ----- ----- ----- -0.505 RESID 9 (K): ----- -0.207 ----- ----- ----- -0.168 RESID 10 (K): ----- -0.030 ----- ----- ----- 0.269 RESID 11 (L): ----- -0.196 ----- ----- ----- 0.101 RESID 12 (T): ----- -0.181 ----- ----- ----- 0.528 RESID 13 (K): ----- -0.088 ----- ----- ----- -0.436 RESID 14 (A): ----- -0.066 ----- ----- ----- 0.323 RESID 15 (I): ----- -0.037 ----- ----- ----- 0.978 RESID 16 (L): ----- 0.000 ----- ----- ----- -0.213 RESID 17 (A): ----- -0.063 ----- ----- ----- 0.510 RESID 18 (V): ----- 0.106 ----- ----- ----- 0.677 RESID 19 (R): ----- -0.082 ----- ----- ----- 0.374 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 19 Average Difference: -0.062 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.527 ppm Count: 17 Average Difference: -0.205 +/- 0.500 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.538 0.396 RESID 2 (D): H 8.093 8.093 8.075 0.018 RESID 3 (P): HA 4.935 4.935 4.287 0.648 RESID 4 (Y): HA 4.361 4.361 4.365 -0.004 RESID 4 (Y): H 7.832 7.832 6.910 0.922 RESID 5 (F): HA 4.349 4.349 4.077 0.272 RESID 5 (F): H 7.675 7.675 8.317 -0.642 RESID 6 (A): HA 4.082 4.082 3.751 0.331 RESID 6 (A): H 8.004 8.004 7.336 0.668 RESID 7 (G): H 7.814 7.814 7.688 0.126 RESID 8 (V): HA 3.773 3.773 3.663 0.110 RESID 8 (V): H 7.821 7.821 8.280 -0.459 RESID 9 (K): HA 3.982 3.982 4.153 -0.171 RESID 9 (K): H 8.180 8.180 8.470 -0.290 RESID 10 (K): HA 4.043 4.043 4.099 -0.056 RESID 10 (K): H 7.845 7.845 7.525 0.320 RESID 11 (L): HA 4.193 4.193 4.464 -0.271 RESID 11 (L): H 8.159 8.159 8.101 0.058 RESID 12 (T): HA 3.881 3.881 3.963 -0.082 RESID 12 (T): H 8.177 8.177 7.719 0.458 RESID 13 (K): HA 3.982 3.982 4.093 -0.111 RESID 13 (K): H 7.862 7.862 8.138 -0.276 RESID 14 (A): HA 4.180 4.180 4.308 -0.128 RESID 14 (A): H 7.837 7.837 7.391 0.446 RESID 15 (I): HA 3.750 3.750 3.709 0.041 RESID 15 (I): H 8.292 8.292 7.544 0.748 RESID 16 (L): HA 4.069 4.069 4.066 0.003 RESID 16 (L): H 8.233 8.233 8.086 0.147 RESID 17 (A): HA 4.181 4.181 4.270 -0.089 RESID 17 (A): H 7.946 7.946 7.235 0.711 RESID 18 (V): HA 3.896 3.896 3.966 -0.070 RESID 18 (V): H 7.904 7.904 7.367 0.537 RESID 19 (R): HA 4.186 4.186 4.264 -0.078 RESID 19 (R): H 8.229 8.229 7.724 0.505 N HA C CA CB H RESID 3 (P): ----- 0.648 ----- ----- ----- ----- RESID 4 (Y): ----- -0.004 ----- ----- ----- 0.922 RESID 5 (F): ----- 0.272 ----- ----- ----- -0.642 RESID 6 (A): ----- 0.331 ----- ----- ----- 0.668 RESID 7 (G): ----- ----- ----- ----- ----- 0.126 RESID 8 (V): ----- 0.110 ----- ----- ----- -0.459 RESID 9 (K): ----- -0.171 ----- ----- ----- -0.290 RESID 10 (K): ----- -0.056 ----- ----- ----- 0.320 RESID 11 (L): ----- -0.271 ----- ----- ----- 0.058 RESID 12 (T): ----- -0.082 ----- ----- ----- 0.458 RESID 13 (K): ----- -0.111 ----- ----- ----- -0.276 RESID 14 (A): ----- -0.128 ----- ----- ----- 0.446 RESID 15 (I): ----- 0.041 ----- ----- ----- 0.748 RESID 16 (L): ----- 0.003 ----- ----- ----- 0.147 RESID 17 (A): ----- -0.089 ----- ----- ----- 0.711 RESID 18 (V): ----- -0.070 ----- ----- ----- 0.537 RESID 19 (R): ----- -0.078 ----- ----- ----- 0.505 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: 19 Average Difference: -0.040 +/- 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: 0.499 ppm Count: 17 Average Difference: -0.235 +/- 0.454 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 3.998 0.936 RESID 2 (D): H 8.093 8.093 7.976 0.117 RESID 3 (P): HA 4.935 4.935 4.186 0.749 RESID 4 (Y): HA 4.361 4.361 4.437 -0.076 RESID 4 (Y): H 7.832 7.832 7.158 0.674 RESID 5 (F): HA 4.349 4.349 4.719 -0.370 RESID 5 (F): H 7.675 7.675 7.057 0.618 RESID 6 (A): HA 4.082 4.082 3.629 0.453 RESID 6 (A): H 8.004 8.004 7.968 0.036 RESID 7 (G): H 7.814 7.814 8.069 -0.255 RESID 8 (V): HA 3.773 3.773 3.817 -0.044 RESID 8 (V): H 7.821 7.821 8.257 -0.436 RESID 9 (K): HA 3.982 3.982 4.099 -0.117 RESID 9 (K): H 8.180 8.180 8.484 -0.304 RESID 10 (K): HA 4.043 4.043 4.056 -0.013 RESID 10 (K): H 7.845 7.845 7.615 0.230 RESID 11 (L): HA 4.193 4.193 4.436 -0.243 RESID 11 (L): H 8.159 8.159 7.992 0.167 RESID 12 (T): HA 3.881 3.881 4.001 -0.120 RESID 12 (T): H 8.177 8.177 7.715 0.462 RESID 13 (K): HA 3.982 3.982 4.109 -0.127 RESID 13 (K): H 7.862 7.862 8.378 -0.516 RESID 14 (A): HA 4.180 4.180 4.308 -0.128 RESID 14 (A): H 7.837 7.837 7.292 0.545 RESID 15 (I): HA 3.750 3.750 3.720 0.030 RESID 15 (I): H 8.292 8.292 7.629 0.663 RESID 16 (L): HA 4.069 4.069 4.105 -0.036 RESID 16 (L): H 8.233 8.233 8.189 0.044 RESID 17 (A): HA 4.181 4.181 4.284 -0.103 RESID 17 (A): H 7.946 7.946 7.224 0.722 RESID 18 (V): HA 3.896 3.896 3.967 -0.071 RESID 18 (V): H 7.904 7.904 7.388 0.516 RESID 19 (R): HA 4.186 4.186 4.271 -0.085 RESID 19 (R): H 8.229 8.229 7.708 0.521 N HA C CA CB H RESID 3 (P): ----- 0.749 ----- ----- ----- ----- RESID 4 (Y): ----- -0.076 ----- ----- ----- 0.674 RESID 5 (F): ----- -0.370 ----- ----- ----- 0.618 RESID 6 (A): ----- 0.453 ----- ----- ----- 0.036 RESID 7 (G): ----- ----- ----- ----- ----- -0.255 RESID 8 (V): ----- -0.044 ----- ----- ----- -0.436 RESID 9 (K): ----- -0.117 ----- ----- ----- -0.304 RESID 10 (K): ----- -0.013 ----- ----- ----- 0.230 RESID 11 (L): ----- -0.243 ----- ----- ----- 0.167 RESID 12 (T): ----- -0.120 ----- ----- ----- 0.462 RESID 13 (K): ----- -0.127 ----- ----- ----- -0.516 RESID 14 (A): ----- -0.128 ----- ----- ----- 0.545 RESID 15 (I): ----- 0.030 ----- ----- ----- 0.663 RESID 16 (L): ----- -0.036 ----- ----- ----- 0.044 RESID 17 (A): ----- -0.103 ----- ----- ----- 0.722 RESID 18 (V): ----- -0.071 ----- ----- ----- 0.516 RESID 19 (R): ----- -0.085 ----- ----- ----- 0.521 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 19 Average Difference: -0.054 +/- 0.330 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: 0.457 ppm Count: 17 Average Difference: -0.224 +/- 0.411 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.421 0.512 RESID 2 (D): H 8.093 8.093 8.143 -0.050 RESID 3 (P): HA 4.935 4.935 4.293 0.642 RESID 4 (Y): HA 4.361 4.361 4.468 -0.107 RESID 4 (Y): H 7.832 7.832 6.852 0.980 RESID 5 (F): HA 4.349 4.349 3.877 0.472 RESID 5 (F): H 7.675 7.675 8.353 -0.678 RESID 6 (A): HA 4.082 4.082 3.251 0.831 RESID 6 (A): H 8.004 8.004 6.392 1.612 RESID 7 (G): H 7.814 7.814 7.939 -0.125 RESID 8 (V): HA 3.773 3.773 3.768 0.005 RESID 8 (V): H 7.821 7.821 8.283 -0.462 RESID 9 (K): HA 3.982 3.982 3.862 0.120 RESID 9 (K): H 8.180 8.180 8.361 -0.181 RESID 10 (K): HA 4.043 4.043 4.065 -0.022 RESID 10 (K): H 7.845 7.845 7.401 0.444 RESID 11 (L): HA 4.193 4.193 4.418 -0.225 RESID 11 (L): H 8.159 8.159 7.895 0.264 RESID 12 (T): HA 3.881 3.881 3.921 -0.040 RESID 12 (T): H 8.177 8.177 7.579 0.598 RESID 13 (K): HA 3.982 3.982 4.118 -0.136 RESID 13 (K): H 7.862 7.862 8.104 -0.242 RESID 14 (A): HA 4.180 4.180 4.399 -0.219 RESID 14 (A): H 7.837 7.837 7.420 0.417 RESID 15 (I): HA 3.750 3.750 3.827 -0.077 RESID 15 (I): H 8.292 8.292 7.428 0.864 RESID 16 (L): HA 4.069 4.069 4.110 -0.041 RESID 16 (L): H 8.233 8.233 8.051 0.182 RESID 17 (A): HA 4.181 4.181 4.288 -0.107 RESID 17 (A): H 7.946 7.946 7.545 0.401 RESID 18 (V): HA 3.896 3.896 4.137 -0.241 RESID 18 (V): H 7.904 7.904 7.593 0.311 RESID 19 (R): HA 4.186 4.186 3.897 0.289 RESID 19 (R): H 8.229 8.229 8.171 0.058 N HA C CA CB H RESID 3 (P): ----- 0.642 ----- ----- ----- ----- RESID 4 (Y): ----- -0.107 ----- ----- ----- 0.980 RESID 5 (F): ----- 0.472 ----- ----- ----- -0.678 RESID 6 (A): ----- 0.831 ----- ----- ----- 1.612 RESID 7 (G): ----- ----- ----- ----- ----- -0.125 RESID 8 (V): ----- 0.005 ----- ----- ----- -0.462 RESID 9 (K): ----- 0.120 ----- ----- ----- -0.181 RESID 10 (K): ----- -0.022 ----- ----- ----- 0.444 RESID 11 (L): ----- -0.225 ----- ----- ----- 0.264 RESID 12 (T): ----- -0.040 ----- ----- ----- 0.598 RESID 13 (K): ----- -0.136 ----- ----- ----- -0.242 RESID 14 (A): ----- -0.219 ----- ----- ----- 0.417 RESID 15 (I): ----- -0.077 ----- ----- ----- 0.864 RESID 16 (L): ----- -0.041 ----- ----- ----- 0.182 RESID 17 (A): ----- -0.107 ----- ----- ----- 0.401 RESID 18 (V): ----- -0.241 ----- ----- ----- 0.311 RESID 19 (R): ----- 0.289 ----- ----- ----- 0.058 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 19 Average Difference: -0.112 +/- 0.313 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: 0.603 ppm Count: 17 Average Difference: -0.258 +/- 0.562 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.147 0.787 RESID 2 (D): H 8.093 8.093 7.881 0.212 RESID 3 (P): HA 4.935 4.935 4.245 0.690 RESID 4 (Y): HA 4.361 4.361 4.600 -0.239 RESID 4 (Y): H 7.832 7.832 7.226 0.606 RESID 5 (F): HA 4.349 4.349 4.453 -0.104 RESID 5 (F): H 7.675 7.675 6.891 0.784 RESID 6 (A): HA 4.082 4.082 3.325 0.757 RESID 6 (A): H 8.004 8.004 6.953 1.051 RESID 7 (G): H 7.814 7.814 8.898 -1.084 RESID 8 (V): HA 3.773 3.773 3.670 0.103 RESID 8 (V): H 7.821 7.821 7.623 0.198 RESID 9 (K): HA 3.982 3.982 4.219 -0.237 RESID 9 (K): H 8.180 8.180 7.852 0.328 RESID 10 (K): HA 4.043 4.043 4.131 -0.088 RESID 10 (K): H 7.845 7.845 7.962 -0.117 RESID 11 (L): HA 4.193 4.193 4.392 -0.199 RESID 11 (L): H 8.159 8.159 8.072 0.087 RESID 12 (T): HA 3.881 3.881 4.043 -0.162 RESID 12 (T): H 8.177 8.177 7.664 0.513 RESID 13 (K): HA 3.982 3.982 4.081 -0.099 RESID 13 (K): H 7.862 7.862 8.257 -0.395 RESID 14 (A): HA 4.180 4.180 4.265 -0.085 RESID 14 (A): H 7.837 7.837 7.488 0.349 RESID 15 (I): HA 3.750 3.750 3.737 0.013 RESID 15 (I): H 8.292 8.292 7.341 0.951 RESID 16 (L): HA 4.069 4.069 4.075 -0.006 RESID 16 (L): H 8.233 8.233 7.952 0.281 RESID 17 (A): HA 4.181 4.181 4.225 -0.044 RESID 17 (A): H 7.946 7.946 7.308 0.638 RESID 18 (V): HA 3.896 3.896 3.930 -0.034 RESID 18 (V): H 7.904 7.904 7.478 0.426 RESID 19 (R): HA 4.186 4.186 4.368 -0.182 RESID 19 (R): H 8.229 8.229 7.848 0.381 N HA C CA CB H RESID 3 (P): ----- 0.690 ----- ----- ----- ----- RESID 4 (Y): ----- -0.239 ----- ----- ----- 0.606 RESID 5 (F): ----- -0.104 ----- ----- ----- 0.784 RESID 6 (A): ----- 0.757 ----- ----- ----- 1.051 RESID 7 (G): ----- ----- ----- ----- ----- -1.084 RESID 8 (V): ----- 0.103 ----- ----- ----- 0.198 RESID 9 (K): ----- -0.237 ----- ----- ----- 0.328 RESID 10 (K): ----- -0.088 ----- ----- ----- -0.117 RESID 11 (L): ----- -0.199 ----- ----- ----- 0.087 RESID 12 (T): ----- -0.162 ----- ----- ----- 0.513 RESID 13 (K): ----- -0.099 ----- ----- ----- -0.395 RESID 14 (A): ----- -0.085 ----- ----- ----- 0.349 RESID 15 (I): ----- 0.013 ----- ----- ----- 0.951 RESID 16 (L): ----- -0.006 ----- ----- ----- 0.281 RESID 17 (A): ----- -0.044 ----- ----- ----- 0.638 RESID 18 (V): ----- -0.034 ----- ----- ----- 0.426 RESID 19 (R): ----- -0.182 ----- ----- ----- 0.381 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 19 Average Difference: -0.036 +/- 0.327 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: 0.581 ppm Count: 17 Average Difference: -0.306 +/- 0.509 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.351 0.583 RESID 2 (D): H 8.093 8.093 7.906 0.187 RESID 3 (P): HA 4.935 4.935 4.254 0.681 RESID 4 (Y): HA 4.361 4.361 4.467 -0.106 RESID 4 (Y): H 7.832 7.832 6.910 0.922 RESID 5 (F): HA 4.349 4.349 4.248 0.101 RESID 5 (F): H 7.675 7.675 8.782 -1.107 RESID 6 (A): HA 4.082 4.082 3.659 0.423 RESID 6 (A): H 8.004 8.004 7.138 0.866 RESID 7 (G): H 7.814 7.814 7.657 0.157 RESID 8 (V): HA 3.773 3.773 3.654 0.119 RESID 8 (V): H 7.821 7.821 8.244 -0.423 RESID 9 (K): HA 3.982 3.982 4.193 -0.211 RESID 9 (K): H 8.180 8.180 8.517 -0.337 RESID 10 (K): HA 4.043 4.043 4.110 -0.067 RESID 10 (K): H 7.845 7.845 7.543 0.302 RESID 11 (L): HA 4.193 4.193 4.407 -0.214 RESID 11 (L): H 8.159 8.159 7.998 0.161 RESID 12 (T): HA 3.881 3.881 3.942 -0.061 RESID 12 (T): H 8.177 8.177 7.696 0.481 RESID 13 (K): HA 3.982 3.982 4.074 -0.092 RESID 13 (K): H 7.862 7.862 8.221 -0.359 RESID 14 (A): HA 4.180 4.180 4.326 -0.146 RESID 14 (A): H 7.837 7.837 7.374 0.463 RESID 15 (I): HA 3.750 3.750 3.754 -0.004 RESID 15 (I): H 8.292 8.292 7.574 0.718 RESID 16 (L): HA 4.069 4.069 4.138 -0.069 RESID 16 (L): H 8.233 8.233 8.444 -0.211 RESID 17 (A): HA 4.181 4.181 4.310 -0.129 RESID 17 (A): H 7.946 7.946 7.597 0.349 RESID 18 (V): HA 3.896 3.896 3.910 -0.014 RESID 18 (V): H 7.904 7.904 7.416 0.488 RESID 19 (R): HA 4.186 4.186 4.260 -0.074 RESID 19 (R): H 8.229 8.229 7.794 0.435 N HA C CA CB H RESID 3 (P): ----- 0.681 ----- ----- ----- ----- RESID 4 (Y): ----- -0.106 ----- ----- ----- 0.922 RESID 5 (F): ----- 0.101 ----- ----- ----- -1.107 RESID 6 (A): ----- 0.423 ----- ----- ----- 0.866 RESID 7 (G): ----- ----- ----- ----- ----- 0.157 RESID 8 (V): ----- 0.119 ----- ----- ----- -0.423 RESID 9 (K): ----- -0.211 ----- ----- ----- -0.337 RESID 10 (K): ----- -0.067 ----- ----- ----- 0.302 RESID 11 (L): ----- -0.214 ----- ----- ----- 0.161 RESID 12 (T): ----- -0.061 ----- ----- ----- 0.481 RESID 13 (K): ----- -0.092 ----- ----- ----- -0.359 RESID 14 (A): ----- -0.146 ----- ----- ----- 0.463 RESID 15 (I): ----- -0.004 ----- ----- ----- 0.718 RESID 16 (L): ----- -0.069 ----- ----- ----- -0.211 RESID 17 (A): ----- -0.129 ----- ----- ----- 0.349 RESID 18 (V): ----- -0.014 ----- ----- ----- 0.488 RESID 19 (R): ----- -0.074 ----- ----- ----- 0.435 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 19 Average Difference: -0.036 +/- 0.253 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: 0.541 ppm Count: 17 Average Difference: -0.182 +/- 0.525 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.934 4.934 4.619 0.315 RESID 2 (D): H 8.093 8.093 8.090 0.003 RESID 3 (P): HA 4.935 4.935 4.266 0.669 RESID 4 (Y): HA 4.361 4.361 4.373 -0.012 RESID 4 (Y): H 7.832 7.832 6.669 1.163 RESID 5 (F): HA 4.349 4.349 4.191 0.158 RESID 5 (F): H 7.675 7.675 8.729 -1.054 RESID 6 (A): HA 4.082 4.082 3.532 0.550 RESID 6 (A): H 8.004 8.004 6.998 1.006 RESID 7 (G): H 7.814 7.814 7.541 0.273 RESID 8 (V): HA 3.773 3.773 3.690 0.083 RESID 8 (V): H 7.821 7.821 8.058 -0.237 RESID 9 (K): HA 3.982 3.982 4.148 -0.166 RESID 9 (K): H 8.180 8.180 8.394 -0.214 RESID 10 (K): HA 4.043 4.043 4.068 -0.025 RESID 10 (K): H 7.845 7.845 7.669 0.176 RESID 11 (L): HA 4.193 4.193 4.300 -0.107 RESID 11 (L): H 8.159 8.159 7.851 0.308 RESID 12 (T): HA 3.881 3.881 4.022 -0.141 RESID 12 (T): H 8.177 8.177 7.695 0.482 RESID 13 (K): HA 3.982 3.982 4.083 -0.101 RESID 13 (K): H 7.862 7.862 8.455 -0.593 RESID 14 (A): HA 4.180 4.180 4.300 -0.120 RESID 14 (A): H 7.837 7.837 7.462 0.375 RESID 15 (I): HA 3.750 3.750 3.777 -0.027 RESID 15 (I): H 8.292 8.292 7.347 0.945 RESID 16 (L): HA 4.069 4.069 4.076 -0.007 RESID 16 (L): H 8.233 8.233 8.374 -0.141 RESID 17 (A): HA 4.181 4.181 4.239 -0.058 RESID 17 (A): H 7.946 7.946 7.849 0.097 RESID 18 (V): HA 3.896 3.896 3.949 -0.053 RESID 18 (V): H 7.904 7.904 7.484 0.420 RESID 19 (R): HA 4.186 4.186 4.353 -0.167 RESID 19 (R): H 8.229 8.229 7.723 0.506 N HA C CA CB H RESID 3 (P): ----- 0.669 ----- ----- ----- ----- RESID 4 (Y): ----- -0.012 ----- ----- ----- 1.163 RESID 5 (F): ----- 0.158 ----- ----- ----- -1.054 RESID 6 (A): ----- 0.550 ----- ----- ----- 1.006 RESID 7 (G): ----- ----- ----- ----- ----- 0.273 RESID 8 (V): ----- 0.083 ----- ----- ----- -0.237 RESID 9 (K): ----- -0.166 ----- ----- ----- -0.214 RESID 10 (K): ----- -0.025 ----- ----- ----- 0.176 RESID 11 (L): ----- -0.107 ----- ----- ----- 0.308 RESID 12 (T): ----- -0.141 ----- ----- ----- 0.482 RESID 13 (K): ----- -0.101 ----- ----- ----- -0.593 RESID 14 (A): ----- -0.120 ----- ----- ----- 0.375 RESID 15 (I): ----- -0.027 ----- ----- ----- 0.945 RESID 16 (L): ----- -0.007 ----- ----- ----- -0.141 RESID 17 (A): ----- -0.058 ----- ----- ----- 0.097 RESID 18 (V): ----- -0.053 ----- ----- ----- 0.420 RESID 19 (R): ----- -0.167 ----- ----- ----- 0.506 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 19 Average Difference: -0.039 +/- 0.232 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: 0.587 ppm Count: 17 Average Difference: -0.207 +/- 0.566 ppm