For BMRB entry 25512: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.675 -0.031 RESID 25 (K): H 8.300 8.300 8.323 -0.023 RESID 26 (P): HA 4.367 4.367 4.529 -0.162 RESID 27 (A): HA 4.497 4.497 4.500 -0.003 RESID 27 (A): H 8.519 8.519 7.276 1.243 RESID 28 (P): HA 4.340 4.340 4.373 -0.033 RESID 29 (D): HA 4.803 4.803 4.419 0.384 RESID 29 (D): H 8.417 8.417 8.496 -0.079 RESID 30 (F): HA 4.832 4.832 4.755 0.077 RESID 30 (F): H 8.198 8.198 7.006 1.192 RESID 31 (G): H 7.414 7.414 7.768 -0.354 RESID 32 (G): H 7.745 7.745 8.362 -0.617 RESID 33 (R): HA 4.337 4.337 4.665 -0.328 RESID 33 (R): H 8.070 8.070 7.766 0.304 RESID 34 (W): HA 4.671 4.671 4.616 0.055 RESID 34 (W): H 7.979 7.979 8.560 -0.581 RESID 35 (K): HA 4.519 4.519 4.546 -0.027 RESID 35 (K): H 9.155 9.155 8.332 0.823 RESID 36 (H): HA 5.718 5.718 4.658 1.060 RESID 36 (H): H 8.615 8.615 8.382 0.233 RESID 37 (V): HA 4.194 4.194 4.368 -0.174 RESID 37 (V): H 8.813 8.813 8.433 0.380 RESID 38 (N): HA 4.947 4.947 4.537 0.410 RESID 38 (N): H 8.911 8.911 7.946 0.965 RESID 39 (H): HA 4.742 4.742 4.356 0.386 RESID 39 (H): H 8.500 8.500 8.924 -0.424 RESID 40 (F): HA 4.715 4.715 5.075 -0.360 RESID 40 (F): H 8.330 8.330 8.498 -0.168 RESID 41 (D): HA 4.623 4.623 4.621 0.002 RESID 41 (D): H 8.482 8.482 8.486 -0.004 RESID 42 (E): HA 4.335 4.335 4.421 -0.086 RESID 42 (E): H 8.210 8.210 8.374 -0.164 RESID 43 (A): HA 4.578 4.578 4.279 0.299 RESID 43 (A): H 8.241 8.241 7.346 0.895 RESID 44 (P): HA 4.500 4.500 4.140 0.360 N HA C CA CB H RESID 26 (P): ----- -0.162 ----- ----- ----- ----- RESID 27 (A): ----- -0.003 ----- ----- ----- 1.243 RESID 28 (P): ----- -0.033 ----- ----- ----- ----- RESID 29 (D): ----- 0.384 ----- ----- ----- -0.079 RESID 30 (F): ----- 0.077 ----- ----- ----- 1.192 RESID 31 (G): ----- ----- ----- ----- ----- -0.354 RESID 32 (G): ----- ----- ----- ----- ----- -0.617 RESID 33 (R): ----- -0.328 ----- ----- ----- 0.304 RESID 34 (W): ----- 0.055 ----- ----- ----- -0.581 RESID 35 (K): ----- -0.027 ----- ----- ----- 0.823 RESID 36 (H): ----- 1.060 ----- ----- ----- 0.233 RESID 37 (V): ----- -0.174 ----- ----- ----- 0.380 RESID 38 (N): ----- 0.410 ----- ----- ----- 0.965 RESID 39 (H): ----- 0.386 ----- ----- ----- -0.424 RESID 40 (F): ----- -0.360 ----- ----- ----- -0.168 RESID 41 (D): ----- 0.002 ----- ----- ----- -0.004 RESID 42 (E): ----- -0.086 ----- ----- ----- -0.164 RESID 43 (A): ----- 0.299 ----- ----- ----- 0.895 RESID 44 (P): ----- 0.360 ----- ----- ----- ----- 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: 22 Average Difference: -0.130 +/- 0.318 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: 0.630 ppm Count: 17 Average Difference: -0.213 +/- 0.611 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.777 -0.133 RESID 25 (K): H 8.300 8.300 8.050 0.250 RESID 26 (P): HA 4.367 4.367 4.599 -0.232 RESID 27 (A): HA 4.497 4.497 4.613 -0.116 RESID 27 (A): H 8.519 8.519 8.282 0.237 RESID 28 (P): HA 4.340 4.340 4.506 -0.166 RESID 29 (D): HA 4.803 4.803 4.617 0.186 RESID 29 (D): H 8.417 8.417 8.400 0.017 RESID 30 (F): HA 4.832 4.832 4.558 0.274 RESID 30 (F): H 8.198 8.198 7.573 0.625 RESID 31 (G): H 7.414 7.414 7.747 -0.333 RESID 32 (G): H 7.745 7.745 8.268 -0.523 RESID 33 (R): HA 4.337 4.337 4.625 -0.288 RESID 33 (R): H 8.070 8.070 7.927 0.143 RESID 34 (W): HA 4.671 4.671 4.484 0.187 RESID 34 (W): H 7.979 7.979 8.619 -0.640 RESID 35 (K): HA 4.519 4.519 4.509 0.010 RESID 35 (K): H 9.155 9.155 8.313 0.842 RESID 36 (H): HA 5.718 5.718 4.625 1.093 RESID 36 (H): H 8.615 8.615 8.466 0.149 RESID 37 (V): HA 4.194 4.194 4.263 -0.069 RESID 37 (V): H 8.813 8.813 8.368 0.445 RESID 38 (N): HA 4.947 4.947 4.697 0.250 RESID 38 (N): H 8.911 8.911 8.140 0.771 RESID 39 (H): HA 4.742 4.742 4.147 0.595 RESID 39 (H): H 8.500 8.500 8.626 -0.126 RESID 40 (F): HA 4.715 4.715 4.705 0.010 RESID 40 (F): H 8.330 8.330 8.174 0.156 RESID 41 (D): HA 4.623 4.623 4.873 -0.250 RESID 41 (D): H 8.482 8.482 8.104 0.378 RESID 42 (E): HA 4.335 4.335 4.519 -0.184 RESID 42 (E): H 8.210 8.210 8.369 -0.159 RESID 43 (A): HA 4.578 4.578 4.361 0.217 RESID 43 (A): H 8.241 8.241 7.623 0.618 RESID 44 (P): HA 4.500 4.500 4.314 0.186 N HA C CA CB H RESID 26 (P): ----- -0.232 ----- ----- ----- ----- RESID 27 (A): ----- -0.116 ----- ----- ----- 0.237 RESID 28 (P): ----- -0.166 ----- ----- ----- ----- RESID 29 (D): ----- 0.186 ----- ----- ----- 0.017 RESID 30 (F): ----- 0.274 ----- ----- ----- 0.625 RESID 31 (G): ----- ----- ----- ----- ----- -0.333 RESID 32 (G): ----- ----- ----- ----- ----- -0.523 RESID 33 (R): ----- -0.288 ----- ----- ----- 0.143 RESID 34 (W): ----- 0.187 ----- ----- ----- -0.640 RESID 35 (K): ----- 0.010 ----- ----- ----- 0.842 RESID 36 (H): ----- 1.093 ----- ----- ----- 0.149 RESID 37 (V): ----- -0.069 ----- ----- ----- 0.445 RESID 38 (N): ----- 0.250 ----- ----- ----- 0.771 RESID 39 (H): ----- 0.595 ----- ----- ----- -0.126 RESID 40 (F): ----- 0.010 ----- ----- ----- 0.156 RESID 41 (D): ----- -0.250 ----- ----- ----- 0.378 RESID 42 (E): ----- -0.184 ----- ----- ----- -0.159 RESID 43 (A): ----- 0.217 ----- ----- ----- 0.618 RESID 44 (P): ----- 0.186 ----- ----- ----- ----- 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: 22 Average Difference: -0.131 +/- 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: 0.450 ppm Count: 17 Average Difference: -0.168 +/- 0.430 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.609 0.035 RESID 25 (K): H 8.300 8.300 8.247 0.053 RESID 26 (P): HA 4.367 4.367 4.532 -0.165 RESID 27 (A): HA 4.497 4.497 4.687 -0.190 RESID 27 (A): H 8.519 8.519 8.371 0.148 RESID 28 (P): HA 4.340 4.340 4.422 -0.082 RESID 29 (D): HA 4.803 4.803 4.604 0.199 RESID 29 (D): H 8.417 8.417 8.199 0.218 RESID 30 (F): HA 4.832 4.832 4.641 0.191 RESID 30 (F): H 8.198 8.198 7.749 0.449 RESID 31 (G): H 7.414 7.414 8.293 -0.879 RESID 32 (G): H 7.745 7.745 8.700 -0.955 RESID 33 (R): HA 4.337 4.337 4.396 -0.059 RESID 33 (R): H 8.070 8.070 8.183 -0.113 RESID 34 (W): HA 4.671 4.671 4.323 0.348 RESID 34 (W): H 7.979 7.979 7.634 0.345 RESID 35 (K): HA 4.519 4.519 4.430 0.089 RESID 35 (K): H 9.155 9.155 8.106 1.049 RESID 36 (H): HA 5.718 5.718 4.689 1.029 RESID 36 (H): H 8.615 8.615 8.020 0.595 RESID 37 (V): HA 4.194 4.194 4.245 -0.051 RESID 37 (V): H 8.813 8.813 8.422 0.391 RESID 38 (N): HA 4.947 4.947 4.619 0.328 RESID 38 (N): H 8.911 8.911 8.091 0.820 RESID 39 (H): HA 4.742 4.742 4.729 0.013 RESID 39 (H): H 8.500 8.500 8.721 -0.221 RESID 40 (F): HA 4.715 4.715 4.559 0.156 RESID 40 (F): H 8.330 8.330 8.486 -0.156 RESID 41 (D): HA 4.623 4.623 4.492 0.131 RESID 41 (D): H 8.482 8.482 8.111 0.371 RESID 42 (E): HA 4.335 4.335 4.385 -0.050 RESID 42 (E): H 8.210 8.210 7.963 0.247 RESID 43 (A): HA 4.578 4.578 4.654 -0.076 RESID 43 (A): H 8.241 8.241 8.519 -0.278 RESID 44 (P): HA 4.500 4.500 4.263 0.237 N HA C CA CB H RESID 26 (P): ----- -0.165 ----- ----- ----- ----- RESID 27 (A): ----- -0.190 ----- ----- ----- 0.148 RESID 28 (P): ----- -0.082 ----- ----- ----- ----- RESID 29 (D): ----- 0.199 ----- ----- ----- 0.218 RESID 30 (F): ----- 0.191 ----- ----- ----- 0.449 RESID 31 (G): ----- ----- ----- ----- ----- -0.879 RESID 32 (G): ----- ----- ----- ----- ----- -0.955 RESID 33 (R): ----- -0.059 ----- ----- ----- -0.113 RESID 34 (W): ----- 0.348 ----- ----- ----- 0.345 RESID 35 (K): ----- 0.089 ----- ----- ----- 1.049 RESID 36 (H): ----- 1.029 ----- ----- ----- 0.595 RESID 37 (V): ----- -0.051 ----- ----- ----- 0.391 RESID 38 (N): ----- 0.328 ----- ----- ----- 0.820 RESID 39 (H): ----- 0.013 ----- ----- ----- -0.221 RESID 40 (F): ----- 0.156 ----- ----- ----- -0.156 RESID 41 (D): ----- 0.131 ----- ----- ----- 0.371 RESID 42 (E): ----- -0.050 ----- ----- ----- 0.247 RESID 43 (A): ----- -0.076 ----- ----- ----- -0.278 RESID 44 (P): ----- 0.237 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 22 Average Difference: -0.090 +/- 0.265 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: -0.123 +/- 0.528 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.662 -0.018 RESID 25 (K): H 8.300 8.300 8.310 -0.010 RESID 26 (P): HA 4.367 4.367 4.526 -0.159 RESID 27 (A): HA 4.497 4.497 4.682 -0.185 RESID 27 (A): H 8.519 8.519 8.223 0.296 RESID 28 (P): HA 4.340 4.340 4.050 0.290 RESID 29 (D): HA 4.803 4.803 4.256 0.547 RESID 29 (D): H 8.417 8.417 8.475 -0.058 RESID 30 (F): HA 4.832 4.832 4.836 -0.004 RESID 30 (F): H 8.198 8.198 7.709 0.489 RESID 31 (G): H 7.414 7.414 7.996 -0.582 RESID 32 (G): H 7.745 7.745 8.535 -0.790 RESID 33 (R): HA 4.337 4.337 4.635 -0.298 RESID 33 (R): H 8.070 8.070 7.859 0.211 RESID 34 (W): HA 4.671 4.671 4.685 -0.014 RESID 34 (W): H 7.979 7.979 8.424 -0.445 RESID 35 (K): HA 4.519 4.519 4.767 -0.248 RESID 35 (K): H 9.155 9.155 8.731 0.424 RESID 36 (H): HA 5.718 5.718 4.631 1.087 RESID 36 (H): H 8.615 8.615 8.897 -0.282 RESID 37 (V): HA 4.194 4.194 4.304 -0.110 RESID 37 (V): H 8.813 8.813 8.375 0.438 RESID 38 (N): HA 4.947 4.947 5.095 -0.148 RESID 38 (N): H 8.911 8.911 8.360 0.551 RESID 39 (H): HA 4.742 4.742 4.086 0.656 RESID 39 (H): H 8.500 8.500 8.593 -0.093 RESID 40 (F): HA 4.715 4.715 4.613 0.102 RESID 40 (F): H 8.330 8.330 7.900 0.430 RESID 41 (D): HA 4.623 4.623 4.669 -0.046 RESID 41 (D): H 8.482 8.482 8.477 0.005 RESID 42 (E): HA 4.335 4.335 4.364 -0.029 RESID 42 (E): H 8.210 8.210 8.492 -0.282 RESID 43 (A): HA 4.578 4.578 4.093 0.485 RESID 43 (A): H 8.241 8.241 7.761 0.480 RESID 44 (P): HA 4.500 4.500 4.451 0.049 N HA C CA CB H RESID 26 (P): ----- -0.159 ----- ----- ----- ----- RESID 27 (A): ----- -0.185 ----- ----- ----- 0.296 RESID 28 (P): ----- 0.290 ----- ----- ----- ----- RESID 29 (D): ----- 0.547 ----- ----- ----- -0.058 RESID 30 (F): ----- -0.004 ----- ----- ----- 0.489 RESID 31 (G): ----- ----- ----- ----- ----- -0.582 RESID 32 (G): ----- ----- ----- ----- ----- -0.790 RESID 33 (R): ----- -0.298 ----- ----- ----- 0.211 RESID 34 (W): ----- -0.014 ----- ----- ----- -0.445 RESID 35 (K): ----- -0.248 ----- ----- ----- 0.424 RESID 36 (H): ----- 1.087 ----- ----- ----- -0.282 RESID 37 (V): ----- -0.110 ----- ----- ----- 0.438 RESID 38 (N): ----- -0.148 ----- ----- ----- 0.551 RESID 39 (H): ----- 0.656 ----- ----- ----- -0.093 RESID 40 (F): ----- 0.102 ----- ----- ----- 0.430 RESID 41 (D): ----- -0.046 ----- ----- ----- 0.005 RESID 42 (E): ----- -0.029 ----- ----- ----- -0.282 RESID 43 (A): ----- 0.485 ----- ----- ----- 0.480 RESID 44 (P): ----- 0.049 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 22 Average Difference: -0.149 +/- 0.350 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: 0.405 ppm Count: 17 Average Difference: -0.046 +/- 0.415 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.761 -0.117 RESID 25 (K): H 8.300 8.300 8.120 0.180 RESID 26 (P): HA 4.367 4.367 4.701 -0.334 RESID 27 (A): HA 4.497 4.497 4.410 0.087 RESID 27 (A): H 8.519 8.519 8.205 0.314 RESID 28 (P): HA 4.340 4.340 4.195 0.145 RESID 29 (D): HA 4.803 4.803 4.387 0.416 RESID 29 (D): H 8.417 8.417 7.935 0.482 RESID 30 (F): HA 4.832 4.832 4.850 -0.018 RESID 30 (F): H 8.198 8.198 7.921 0.277 RESID 31 (G): H 7.414 7.414 7.777 -0.363 RESID 32 (G): H 7.745 7.745 8.358 -0.613 RESID 33 (R): HA 4.337 4.337 4.657 -0.320 RESID 33 (R): H 8.070 8.070 7.934 0.136 RESID 34 (W): HA 4.671 4.671 4.575 0.096 RESID 34 (W): H 7.979 7.979 8.566 -0.587 RESID 35 (K): HA 4.519 4.519 4.854 -0.335 RESID 35 (K): H 9.155 9.155 8.671 0.484 RESID 36 (H): HA 5.718 5.718 4.613 1.105 RESID 36 (H): H 8.615 8.615 9.018 -0.403 RESID 37 (V): HA 4.194 4.194 4.094 0.100 RESID 37 (V): H 8.813 8.813 8.553 0.260 RESID 38 (N): HA 4.947 4.947 4.716 0.231 RESID 38 (N): H 8.911 8.911 8.176 0.735 RESID 39 (H): HA 4.742 4.742 4.642 0.100 RESID 39 (H): H 8.500 8.500 8.441 0.059 RESID 40 (F): HA 4.715 4.715 4.168 0.547 RESID 40 (F): H 8.330 8.330 8.504 -0.174 RESID 41 (D): HA 4.623 4.623 4.517 0.106 RESID 41 (D): H 8.482 8.482 7.745 0.737 RESID 42 (E): HA 4.335 4.335 4.173 0.162 RESID 42 (E): H 8.210 8.210 8.170 0.040 RESID 43 (A): HA 4.578 4.578 4.666 -0.088 RESID 43 (A): H 8.241 8.241 8.142 0.099 RESID 44 (P): HA 4.500 4.500 4.498 0.002 N HA C CA CB H RESID 26 (P): ----- -0.334 ----- ----- ----- ----- RESID 27 (A): ----- 0.087 ----- ----- ----- 0.314 RESID 28 (P): ----- 0.145 ----- ----- ----- ----- RESID 29 (D): ----- 0.416 ----- ----- ----- 0.482 RESID 30 (F): ----- -0.018 ----- ----- ----- 0.277 RESID 31 (G): ----- ----- ----- ----- ----- -0.363 RESID 32 (G): ----- ----- ----- ----- ----- -0.613 RESID 33 (R): ----- -0.320 ----- ----- ----- 0.136 RESID 34 (W): ----- 0.096 ----- ----- ----- -0.587 RESID 35 (K): ----- -0.335 ----- ----- ----- 0.484 RESID 36 (H): ----- 1.105 ----- ----- ----- -0.403 RESID 37 (V): ----- 0.100 ----- ----- ----- 0.260 RESID 38 (N): ----- 0.231 ----- ----- ----- 0.735 RESID 39 (H): ----- 0.100 ----- ----- ----- 0.059 RESID 40 (F): ----- 0.547 ----- ----- ----- -0.174 RESID 41 (D): ----- 0.106 ----- ----- ----- 0.737 RESID 42 (E): ----- 0.162 ----- ----- ----- 0.040 RESID 43 (A): ----- -0.088 ----- ----- ----- 0.099 RESID 44 (P): ----- 0.002 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 22 Average Difference: -0.139 +/- 0.325 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: 0.413 ppm Count: 17 Average Difference: -0.098 +/- 0.414 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.176 0.468 RESID 25 (K): H 8.300 8.300 8.362 -0.062 RESID 26 (P): HA 4.367 4.367 4.380 -0.013 RESID 27 (A): HA 4.497 4.497 4.650 -0.153 RESID 27 (A): H 8.519 8.519 7.474 1.045 RESID 28 (P): HA 4.340 4.340 4.372 -0.032 RESID 29 (D): HA 4.803 4.803 4.736 0.067 RESID 29 (D): H 8.417 8.417 8.334 0.083 RESID 30 (F): HA 4.832 4.832 4.628 0.204 RESID 30 (F): H 8.198 8.198 8.061 0.137 RESID 31 (G): H 7.414 7.414 8.161 -0.747 RESID 32 (G): H 7.745 7.745 8.014 -0.269 RESID 33 (R): HA 4.337 4.337 4.462 -0.125 RESID 33 (R): H 8.070 8.070 7.990 0.080 RESID 34 (W): HA 4.671 4.671 4.473 0.198 RESID 34 (W): H 7.979 7.979 7.866 0.113 RESID 35 (K): HA 4.519 4.519 4.602 -0.083 RESID 35 (K): H 9.155 9.155 8.352 0.803 RESID 36 (H): HA 5.718 5.718 4.597 1.121 RESID 36 (H): H 8.615 8.615 8.592 0.023 RESID 37 (V): HA 4.194 4.194 4.299 -0.105 RESID 37 (V): H 8.813 8.813 8.381 0.432 RESID 38 (N): HA 4.947 4.947 4.595 0.352 RESID 38 (N): H 8.911 8.911 8.263 0.648 RESID 39 (H): HA 4.742 4.742 3.941 0.801 RESID 39 (H): H 8.500 8.500 8.404 0.096 RESID 40 (F): HA 4.715 4.715 4.589 0.126 RESID 40 (F): H 8.330 8.330 7.875 0.455 RESID 41 (D): HA 4.623 4.623 4.600 0.023 RESID 41 (D): H 8.482 8.482 8.603 -0.121 RESID 42 (E): HA 4.335 4.335 4.107 0.228 RESID 42 (E): H 8.210 8.210 8.803 -0.593 RESID 43 (A): HA 4.578 4.578 4.617 -0.039 RESID 43 (A): H 8.241 8.241 8.209 0.032 RESID 44 (P): HA 4.500 4.500 4.443 0.057 N HA C CA CB H RESID 26 (P): ----- -0.013 ----- ----- ----- ----- RESID 27 (A): ----- -0.153 ----- ----- ----- 1.045 RESID 28 (P): ----- -0.032 ----- ----- ----- ----- RESID 29 (D): ----- 0.067 ----- ----- ----- 0.083 RESID 30 (F): ----- 0.204 ----- ----- ----- 0.137 RESID 31 (G): ----- ----- ----- ----- ----- -0.747 RESID 32 (G): ----- ----- ----- ----- ----- -0.269 RESID 33 (R): ----- -0.125 ----- ----- ----- 0.080 RESID 34 (W): ----- 0.198 ----- ----- ----- 0.113 RESID 35 (K): ----- -0.083 ----- ----- ----- 0.803 RESID 36 (H): ----- 1.121 ----- ----- ----- 0.023 RESID 37 (V): ----- -0.105 ----- ----- ----- 0.432 RESID 38 (N): ----- 0.352 ----- ----- ----- 0.648 RESID 39 (H): ----- 0.801 ----- ----- ----- 0.096 RESID 40 (F): ----- 0.126 ----- ----- ----- 0.455 RESID 41 (D): ----- 0.023 ----- ----- ----- -0.121 RESID 42 (E): ----- 0.228 ----- ----- ----- -0.593 RESID 43 (A): ----- -0.039 ----- ----- ----- 0.032 RESID 44 (P): ----- 0.057 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 22 Average Difference: -0.149 +/- 0.314 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: 0.461 ppm Count: 17 Average Difference: -0.127 +/- 0.456 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.718 -0.074 RESID 25 (K): H 8.300 8.300 8.020 0.280 RESID 26 (P): HA 4.367 4.367 4.490 -0.123 RESID 27 (A): HA 4.497 4.497 4.200 0.297 RESID 27 (A): H 8.519 8.519 8.236 0.283 RESID 28 (P): HA 4.340 4.340 4.492 -0.152 RESID 29 (D): HA 4.803 4.803 4.714 0.089 RESID 29 (D): H 8.417 8.417 8.021 0.396 RESID 30 (F): HA 4.832 4.832 4.880 -0.048 RESID 30 (F): H 8.198 8.198 7.917 0.281 RESID 31 (G): H 7.414 7.414 7.933 -0.519 RESID 32 (G): H 7.745 7.745 8.383 -0.638 RESID 33 (R): HA 4.337 4.337 4.679 -0.342 RESID 33 (R): H 8.070 8.070 7.970 0.100 RESID 34 (W): HA 4.671 4.671 4.623 0.048 RESID 34 (W): H 7.979 7.979 8.797 -0.818 RESID 35 (K): HA 4.519 4.519 4.419 0.100 RESID 35 (K): H 9.155 9.155 8.513 0.642 RESID 36 (H): HA 5.718 5.718 4.336 1.382 RESID 36 (H): H 8.615 8.615 8.449 0.166 RESID 37 (V): HA 4.194 4.194 4.165 0.029 RESID 37 (V): H 8.813 8.813 8.006 0.807 RESID 38 (N): HA 4.947 4.947 4.896 0.051 RESID 38 (N): H 8.911 8.911 7.844 1.067 RESID 39 (H): HA 4.742 4.742 4.836 -0.094 RESID 39 (H): H 8.500 8.500 8.774 -0.274 RESID 40 (F): HA 4.715 4.715 4.578 0.137 RESID 40 (F): H 8.330 8.330 8.391 -0.061 RESID 41 (D): HA 4.623 4.623 4.427 0.196 RESID 41 (D): H 8.482 8.482 7.683 0.799 RESID 42 (E): HA 4.335 4.335 4.115 0.220 RESID 42 (E): H 8.210 8.210 8.270 -0.060 RESID 43 (A): HA 4.578 4.578 4.570 0.008 RESID 43 (A): H 8.241 8.241 7.698 0.543 RESID 44 (P): HA 4.500 4.500 4.504 -0.004 N HA C CA CB H RESID 26 (P): ----- -0.123 ----- ----- ----- ----- RESID 27 (A): ----- 0.297 ----- ----- ----- 0.283 RESID 28 (P): ----- -0.152 ----- ----- ----- ----- RESID 29 (D): ----- 0.089 ----- ----- ----- 0.396 RESID 30 (F): ----- -0.048 ----- ----- ----- 0.281 RESID 31 (G): ----- ----- ----- ----- ----- -0.519 RESID 32 (G): ----- ----- ----- ----- ----- -0.638 RESID 33 (R): ----- -0.342 ----- ----- ----- 0.100 RESID 34 (W): ----- 0.048 ----- ----- ----- -0.818 RESID 35 (K): ----- 0.100 ----- ----- ----- 0.642 RESID 36 (H): ----- 1.382 ----- ----- ----- 0.166 RESID 37 (V): ----- 0.029 ----- ----- ----- 0.807 RESID 38 (N): ----- 0.051 ----- ----- ----- 1.067 RESID 39 (H): ----- -0.094 ----- ----- ----- -0.274 RESID 40 (F): ----- 0.137 ----- ----- ----- -0.061 RESID 41 (D): ----- 0.196 ----- ----- ----- 0.799 RESID 42 (E): ----- 0.220 ----- ----- ----- -0.060 RESID 43 (A): ----- 0.008 ----- ----- ----- 0.543 RESID 44 (P): ----- -0.004 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 22 Average Difference: -0.117 +/- 0.333 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: 0.542 ppm Count: 17 Average Difference: -0.176 +/- 0.528 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.685 -0.041 RESID 25 (K): H 8.300 8.300 8.290 0.010 RESID 26 (P): HA 4.367 4.367 4.505 -0.138 RESID 27 (A): HA 4.497 4.497 4.537 -0.040 RESID 27 (A): H 8.519 8.519 7.526 0.993 RESID 28 (P): HA 4.340 4.340 4.368 -0.028 RESID 29 (D): HA 4.803 4.803 4.747 0.056 RESID 29 (D): H 8.417 8.417 8.361 0.056 RESID 30 (F): HA 4.832 4.832 4.760 0.072 RESID 30 (F): H 8.198 8.198 8.020 0.178 RESID 31 (G): H 7.414 7.414 7.884 -0.470 RESID 32 (G): H 7.745 7.745 8.342 -0.597 RESID 33 (R): HA 4.337 4.337 4.691 -0.354 RESID 33 (R): H 8.070 8.070 7.789 0.281 RESID 34 (W): HA 4.671 4.671 4.560 0.111 RESID 34 (W): H 7.979 7.979 8.597 -0.618 RESID 35 (K): HA 4.519 4.519 4.531 -0.012 RESID 35 (K): H 9.155 9.155 8.239 0.916 RESID 36 (H): HA 5.718 5.718 4.645 1.073 RESID 36 (H): H 8.615 8.615 8.455 0.160 RESID 37 (V): HA 4.194 4.194 4.302 -0.108 RESID 37 (V): H 8.813 8.813 8.491 0.322 RESID 38 (N): HA 4.947 4.947 4.738 0.209 RESID 38 (N): H 8.911 8.911 8.313 0.598 RESID 39 (H): HA 4.742 4.742 4.543 0.199 RESID 39 (H): H 8.500 8.500 8.494 0.006 RESID 40 (F): HA 4.715 4.715 4.491 0.224 RESID 40 (F): H 8.330 8.330 8.338 -0.008 RESID 41 (D): HA 4.623 4.623 4.592 0.031 RESID 41 (D): H 8.482 8.482 8.540 -0.058 RESID 42 (E): HA 4.335 4.335 4.227 0.108 RESID 42 (E): H 8.210 8.210 8.262 -0.052 RESID 43 (A): HA 4.578 4.578 4.457 0.121 RESID 43 (A): H 8.241 8.241 8.526 -0.285 RESID 44 (P): HA 4.500 4.500 4.321 0.179 N HA C CA CB H RESID 26 (P): ----- -0.138 ----- ----- ----- ----- RESID 27 (A): ----- -0.040 ----- ----- ----- 0.993 RESID 28 (P): ----- -0.028 ----- ----- ----- ----- RESID 29 (D): ----- 0.056 ----- ----- ----- 0.056 RESID 30 (F): ----- 0.072 ----- ----- ----- 0.178 RESID 31 (G): ----- ----- ----- ----- ----- -0.470 RESID 32 (G): ----- ----- ----- ----- ----- -0.597 RESID 33 (R): ----- -0.354 ----- ----- ----- 0.281 RESID 34 (W): ----- 0.111 ----- ----- ----- -0.618 RESID 35 (K): ----- -0.012 ----- ----- ----- 0.916 RESID 36 (H): ----- 1.073 ----- ----- ----- 0.160 RESID 37 (V): ----- -0.108 ----- ----- ----- 0.322 RESID 38 (N): ----- 0.209 ----- ----- ----- 0.598 RESID 39 (H): ----- 0.199 ----- ----- ----- 0.006 RESID 40 (F): ----- 0.224 ----- ----- ----- -0.008 RESID 41 (D): ----- 0.031 ----- ----- ----- -0.058 RESID 42 (E): ----- 0.108 ----- ----- ----- -0.052 RESID 43 (A): ----- 0.121 ----- ----- ----- -0.285 RESID 44 (P): ----- 0.179 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 22 Average Difference: -0.126 +/- 0.275 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: 0.452 ppm Count: 17 Average Difference: -0.084 +/- 0.458 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.656 -0.012 RESID 25 (K): H 8.300 8.300 8.445 -0.145 RESID 26 (P): HA 4.367 4.367 4.606 -0.239 RESID 27 (A): HA 4.497 4.497 4.580 -0.083 RESID 27 (A): H 8.519 8.519 8.274 0.245 RESID 28 (P): HA 4.340 4.340 4.422 -0.082 RESID 29 (D): HA 4.803 4.803 4.682 0.121 RESID 29 (D): H 8.417 8.417 7.796 0.621 RESID 30 (F): HA 4.832 4.832 4.698 0.134 RESID 30 (F): H 8.198 8.198 7.953 0.245 RESID 31 (G): H 7.414 7.414 7.850 -0.436 RESID 32 (G): H 7.745 7.745 8.351 -0.606 RESID 33 (R): HA 4.337 4.337 4.612 -0.275 RESID 33 (R): H 8.070 8.070 7.829 0.241 RESID 34 (W): HA 4.671 4.671 4.537 0.134 RESID 34 (W): H 7.979 7.979 8.518 -0.539 RESID 35 (K): HA 4.519 4.519 4.482 0.037 RESID 35 (K): H 9.155 9.155 8.415 0.740 RESID 36 (H): HA 5.718 5.718 4.576 1.142 RESID 36 (H): H 8.615 8.615 8.420 0.195 RESID 37 (V): HA 4.194 4.194 4.044 0.150 RESID 37 (V): H 8.813 8.813 8.424 0.389 RESID 38 (N): HA 4.947 4.947 4.939 0.008 RESID 38 (N): H 8.911 8.911 7.950 0.961 RESID 39 (H): HA 4.742 4.742 4.284 0.458 RESID 39 (H): H 8.500 8.500 8.778 -0.278 RESID 40 (F): HA 4.715 4.715 4.514 0.201 RESID 40 (F): H 8.330 8.330 8.201 0.129 RESID 41 (D): HA 4.623 4.623 4.620 0.003 RESID 41 (D): H 8.482 8.482 8.366 0.116 RESID 42 (E): HA 4.335 4.335 4.224 0.111 RESID 42 (E): H 8.210 8.210 8.332 -0.122 RESID 43 (A): HA 4.578 4.578 4.598 -0.020 RESID 43 (A): H 8.241 8.241 8.213 0.028 RESID 44 (P): HA 4.500 4.500 4.646 -0.146 N HA C CA CB H RESID 26 (P): ----- -0.239 ----- ----- ----- ----- RESID 27 (A): ----- -0.083 ----- ----- ----- 0.245 RESID 28 (P): ----- -0.082 ----- ----- ----- ----- RESID 29 (D): ----- 0.121 ----- ----- ----- 0.621 RESID 30 (F): ----- 0.134 ----- ----- ----- 0.245 RESID 31 (G): ----- ----- ----- ----- ----- -0.436 RESID 32 (G): ----- ----- ----- ----- ----- -0.606 RESID 33 (R): ----- -0.275 ----- ----- ----- 0.241 RESID 34 (W): ----- 0.134 ----- ----- ----- -0.539 RESID 35 (K): ----- 0.037 ----- ----- ----- 0.740 RESID 36 (H): ----- 1.142 ----- ----- ----- 0.195 RESID 37 (V): ----- 0.150 ----- ----- ----- 0.389 RESID 38 (N): ----- 0.008 ----- ----- ----- 0.961 RESID 39 (H): ----- 0.458 ----- ----- ----- -0.278 RESID 40 (F): ----- 0.201 ----- ----- ----- 0.129 RESID 41 (D): ----- 0.003 ----- ----- ----- 0.116 RESID 42 (E): ----- 0.111 ----- ----- ----- -0.122 RESID 43 (A): ----- -0.020 ----- ----- ----- 0.028 RESID 44 (P): ----- -0.146 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 22 Average Difference: -0.124 +/- 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: 0.435 ppm Count: 17 Average Difference: -0.105 +/- 0.435 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.604 0.040 RESID 25 (K): H 8.300 8.300 8.066 0.234 RESID 26 (P): HA 4.367 4.367 4.390 -0.023 RESID 27 (A): HA 4.497 4.497 4.607 -0.110 RESID 27 (A): H 8.519 8.519 7.503 1.016 RESID 28 (P): HA 4.340 4.340 4.418 -0.078 RESID 29 (D): HA 4.803 4.803 4.403 0.400 RESID 29 (D): H 8.417 8.417 7.672 0.745 RESID 30 (F): HA 4.832 4.832 4.086 0.746 RESID 30 (F): H 8.198 8.198 8.103 0.095 RESID 31 (G): H 7.414 7.414 8.404 -0.990 RESID 32 (G): H 7.745 7.745 7.940 -0.195 RESID 33 (R): HA 4.337 4.337 4.414 -0.077 RESID 33 (R): H 8.070 8.070 8.060 0.010 RESID 34 (W): HA 4.671 4.671 4.376 0.295 RESID 34 (W): H 7.979 7.979 7.890 0.089 RESID 35 (K): HA 4.519 4.519 4.370 0.149 RESID 35 (K): H 9.155 9.155 8.138 1.017 RESID 36 (H): HA 5.718 5.718 4.621 1.097 RESID 36 (H): H 8.615 8.615 8.391 0.224 RESID 37 (V): HA 4.194 4.194 4.283 -0.089 RESID 37 (V): H 8.813 8.813 8.620 0.193 RESID 38 (N): HA 4.947 4.947 4.941 0.006 RESID 38 (N): H 8.911 8.911 8.366 0.545 RESID 39 (H): HA 4.742 4.742 4.245 0.497 RESID 39 (H): H 8.500 8.500 8.823 -0.323 RESID 40 (F): HA 4.715 4.715 4.572 0.143 RESID 40 (F): H 8.330 8.330 8.033 0.297 RESID 41 (D): HA 4.623 4.623 4.800 -0.177 RESID 41 (D): H 8.482 8.482 7.757 0.725 RESID 42 (E): HA 4.335 4.335 4.569 -0.234 RESID 42 (E): H 8.210 8.210 8.894 -0.684 RESID 43 (A): HA 4.578 4.578 4.801 -0.223 RESID 43 (A): H 8.241 8.241 7.502 0.739 RESID 44 (P): HA 4.500 4.500 4.349 0.151 N HA C CA CB H RESID 26 (P): ----- -0.023 ----- ----- ----- ----- RESID 27 (A): ----- -0.110 ----- ----- ----- 1.016 RESID 28 (P): ----- -0.078 ----- ----- ----- ----- RESID 29 (D): ----- 0.400 ----- ----- ----- 0.745 RESID 30 (F): ----- 0.746 ----- ----- ----- 0.095 RESID 31 (G): ----- ----- ----- ----- ----- -0.990 RESID 32 (G): ----- ----- ----- ----- ----- -0.195 RESID 33 (R): ----- -0.077 ----- ----- ----- 0.010 RESID 34 (W): ----- 0.295 ----- ----- ----- 0.089 RESID 35 (K): ----- 0.149 ----- ----- ----- 1.017 RESID 36 (H): ----- 1.097 ----- ----- ----- 0.224 RESID 37 (V): ----- -0.089 ----- ----- ----- 0.193 RESID 38 (N): ----- 0.006 ----- ----- ----- 0.545 RESID 39 (H): ----- 0.497 ----- ----- ----- -0.323 RESID 40 (F): ----- 0.143 ----- ----- ----- 0.297 RESID 41 (D): ----- -0.177 ----- ----- ----- 0.725 RESID 42 (E): ----- -0.234 ----- ----- ----- -0.684 RESID 43 (A): ----- -0.223 ----- ----- ----- 0.739 RESID 44 (P): ----- 0.151 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 22 Average Difference: -0.085 +/- 0.347 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: 0.585 ppm Count: 17 Average Difference: -0.220 +/- 0.559 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.727 -0.083 RESID 25 (K): H 8.300 8.300 8.308 -0.008 RESID 26 (P): HA 4.367 4.367 4.357 0.010 RESID 27 (A): HA 4.497 4.497 4.603 -0.106 RESID 27 (A): H 8.519 8.519 7.646 0.873 RESID 28 (P): HA 4.340 4.340 4.647 -0.307 RESID 29 (D): HA 4.803 4.803 4.700 0.103 RESID 29 (D): H 8.417 8.417 7.674 0.743 RESID 30 (F): HA 4.832 4.832 4.826 0.006 RESID 30 (F): H 8.198 8.198 7.591 0.607 RESID 31 (G): H 7.414 7.414 8.318 -0.904 RESID 32 (G): H 7.745 7.745 8.106 -0.361 RESID 33 (R): HA 4.337 4.337 4.404 -0.067 RESID 33 (R): H 8.070 8.070 7.970 0.100 RESID 34 (W): HA 4.671 4.671 4.579 0.092 RESID 34 (W): H 7.979 7.979 8.227 -0.248 RESID 35 (K): HA 4.519 4.519 4.626 -0.107 RESID 35 (K): H 9.155 9.155 8.489 0.666 RESID 36 (H): HA 5.718 5.718 4.687 1.031 RESID 36 (H): H 8.615 8.615 8.773 -0.158 RESID 37 (V): HA 4.194 4.194 4.132 0.062 RESID 37 (V): H 8.813 8.813 8.419 0.394 RESID 38 (N): HA 4.947 4.947 4.463 0.484 RESID 38 (N): H 8.911 8.911 7.933 0.978 RESID 39 (H): HA 4.742 4.742 4.510 0.232 RESID 39 (H): H 8.500 8.500 8.454 0.046 RESID 40 (F): HA 4.715 4.715 4.519 0.196 RESID 40 (F): H 8.330 8.330 8.643 -0.313 RESID 41 (D): HA 4.623 4.623 4.726 -0.103 RESID 41 (D): H 8.482 8.482 8.212 0.270 RESID 42 (E): HA 4.335 4.335 4.444 -0.109 RESID 42 (E): H 8.210 8.210 8.020 0.190 RESID 43 (A): HA 4.578 4.578 4.229 0.349 RESID 43 (A): H 8.241 8.241 8.578 -0.337 RESID 44 (P): HA 4.500 4.500 4.621 -0.121 N HA C CA CB H RESID 26 (P): ----- 0.010 ----- ----- ----- ----- RESID 27 (A): ----- -0.106 ----- ----- ----- 0.873 RESID 28 (P): ----- -0.307 ----- ----- ----- ----- RESID 29 (D): ----- 0.103 ----- ----- ----- 0.743 RESID 30 (F): ----- 0.006 ----- ----- ----- 0.607 RESID 31 (G): ----- ----- ----- ----- ----- -0.904 RESID 32 (G): ----- ----- ----- ----- ----- -0.361 RESID 33 (R): ----- -0.067 ----- ----- ----- 0.100 RESID 34 (W): ----- 0.092 ----- ----- ----- -0.248 RESID 35 (K): ----- -0.107 ----- ----- ----- 0.666 RESID 36 (H): ----- 1.031 ----- ----- ----- -0.158 RESID 37 (V): ----- 0.062 ----- ----- ----- 0.394 RESID 38 (N): ----- 0.484 ----- ----- ----- 0.978 RESID 39 (H): ----- 0.232 ----- ----- ----- 0.046 RESID 40 (F): ----- 0.196 ----- ----- ----- -0.313 RESID 41 (D): ----- -0.103 ----- ----- ----- 0.270 RESID 42 (E): ----- -0.109 ----- ----- ----- 0.190 RESID 43 (A): ----- 0.349 ----- ----- ----- -0.337 RESID 44 (P): ----- -0.121 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 22 Average Difference: -0.046 +/- 0.295 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: 0.520 ppm Count: 17 Average Difference: -0.149 +/- 0.514 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.800 -0.156 RESID 25 (K): H 8.300 8.300 8.351 -0.051 RESID 26 (P): HA 4.367 4.367 4.583 -0.216 RESID 27 (A): HA 4.497 4.497 4.504 -0.007 RESID 27 (A): H 8.519 8.519 8.238 0.281 RESID 28 (P): HA 4.340 4.340 4.146 0.194 RESID 29 (D): HA 4.803 4.803 4.406 0.397 RESID 29 (D): H 8.417 8.417 8.213 0.204 RESID 30 (F): HA 4.832 4.832 4.756 0.076 RESID 30 (F): H 8.198 8.198 8.140 0.058 RESID 31 (G): H 7.414 7.414 7.772 -0.358 RESID 32 (G): H 7.745 7.745 8.325 -0.580 RESID 33 (R): HA 4.337 4.337 4.657 -0.320 RESID 33 (R): H 8.070 8.070 7.782 0.288 RESID 34 (W): HA 4.671 4.671 4.590 0.081 RESID 34 (W): H 7.979 7.979 8.512 -0.533 RESID 35 (K): HA 4.519 4.519 4.534 -0.015 RESID 35 (K): H 9.155 9.155 8.523 0.632 RESID 36 (H): HA 5.718 5.718 4.604 1.114 RESID 36 (H): H 8.615 8.615 8.455 0.160 RESID 37 (V): HA 4.194 4.194 4.247 -0.053 RESID 37 (V): H 8.813 8.813 8.503 0.310 RESID 38 (N): HA 4.947 4.947 4.515 0.432 RESID 38 (N): H 8.911 8.911 7.959 0.952 RESID 39 (H): HA 4.742 4.742 4.430 0.312 RESID 39 (H): H 8.500 8.500 8.210 0.290 RESID 40 (F): HA 4.715 4.715 4.381 0.334 RESID 40 (F): H 8.330 8.330 8.225 0.105 RESID 41 (D): HA 4.623 4.623 4.574 0.049 RESID 41 (D): H 8.482 8.482 8.235 0.247 RESID 42 (E): HA 4.335 4.335 4.388 -0.053 RESID 42 (E): H 8.210 8.210 8.846 -0.636 RESID 43 (A): HA 4.578 4.578 4.742 -0.164 RESID 43 (A): H 8.241 8.241 7.843 0.398 RESID 44 (P): HA 4.500 4.500 4.521 -0.021 N HA C CA CB H RESID 26 (P): ----- -0.216 ----- ----- ----- ----- RESID 27 (A): ----- -0.007 ----- ----- ----- 0.281 RESID 28 (P): ----- 0.194 ----- ----- ----- ----- RESID 29 (D): ----- 0.397 ----- ----- ----- 0.204 RESID 30 (F): ----- 0.076 ----- ----- ----- 0.058 RESID 31 (G): ----- ----- ----- ----- ----- -0.358 RESID 32 (G): ----- ----- ----- ----- ----- -0.580 RESID 33 (R): ----- -0.320 ----- ----- ----- 0.288 RESID 34 (W): ----- 0.081 ----- ----- ----- -0.533 RESID 35 (K): ----- -0.015 ----- ----- ----- 0.632 RESID 36 (H): ----- 1.114 ----- ----- ----- 0.160 RESID 37 (V): ----- -0.053 ----- ----- ----- 0.310 RESID 38 (N): ----- 0.432 ----- ----- ----- 0.952 RESID 39 (H): ----- 0.312 ----- ----- ----- 0.290 RESID 40 (F): ----- 0.334 ----- ----- ----- 0.105 RESID 41 (D): ----- 0.049 ----- ----- ----- 0.247 RESID 42 (E): ----- -0.053 ----- ----- ----- -0.636 RESID 43 (A): ----- -0.164 ----- ----- ----- 0.398 RESID 44 (P): ----- -0.021 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 22 Average Difference: -0.146 +/- 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: 0.427 ppm Count: 17 Average Difference: -0.104 +/- 0.427 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.546 0.098 RESID 25 (K): H 8.300 8.300 8.527 -0.227 RESID 26 (P): HA 4.367 4.367 4.473 -0.106 RESID 27 (A): HA 4.497 4.497 4.539 -0.042 RESID 27 (A): H 8.519 8.519 7.770 0.749 RESID 28 (P): HA 4.340 4.340 4.376 -0.036 RESID 29 (D): HA 4.803 4.803 4.484 0.319 RESID 29 (D): H 8.417 8.417 8.692 -0.275 RESID 30 (F): HA 4.832 4.832 4.748 0.084 RESID 30 (F): H 8.198 8.198 6.996 1.202 RESID 31 (G): H 7.414 7.414 7.975 -0.561 RESID 32 (G): H 7.745 7.745 8.397 -0.652 RESID 33 (R): HA 4.337 4.337 4.643 -0.306 RESID 33 (R): H 8.070 8.070 7.925 0.145 RESID 34 (W): HA 4.671 4.671 4.614 0.057 RESID 34 (W): H 7.979 7.979 8.596 -0.617 RESID 35 (K): HA 4.519 4.519 4.717 -0.198 RESID 35 (K): H 9.155 9.155 8.345 0.810 RESID 36 (H): HA 5.718 5.718 4.618 1.100 RESID 36 (H): H 8.615 8.615 8.809 -0.194 RESID 37 (V): HA 4.194 4.194 4.054 0.140 RESID 37 (V): H 8.813 8.813 8.170 0.643 RESID 38 (N): HA 4.947 4.947 4.578 0.369 RESID 38 (N): H 8.911 8.911 8.425 0.486 RESID 39 (H): HA 4.742 4.742 4.811 -0.069 RESID 39 (H): H 8.500 8.500 8.600 -0.100 RESID 40 (F): HA 4.715 4.715 4.715 0.000 RESID 40 (F): H 8.330 8.330 8.747 -0.417 RESID 41 (D): HA 4.623 4.623 4.418 0.205 RESID 41 (D): H 8.482 8.482 8.358 0.124 RESID 42 (E): HA 4.335 4.335 4.365 -0.030 RESID 42 (E): H 8.210 8.210 8.399 -0.189 RESID 43 (A): HA 4.578 4.578 4.703 -0.125 RESID 43 (A): H 8.241 8.241 7.844 0.397 RESID 44 (P): HA 4.500 4.500 4.454 0.046 N HA C CA CB H RESID 26 (P): ----- -0.106 ----- ----- ----- ----- RESID 27 (A): ----- -0.042 ----- ----- ----- 0.749 RESID 28 (P): ----- -0.036 ----- ----- ----- ----- RESID 29 (D): ----- 0.319 ----- ----- ----- -0.275 RESID 30 (F): ----- 0.084 ----- ----- ----- 1.202 RESID 31 (G): ----- ----- ----- ----- ----- -0.561 RESID 32 (G): ----- ----- ----- ----- ----- -0.652 RESID 33 (R): ----- -0.306 ----- ----- ----- 0.145 RESID 34 (W): ----- 0.057 ----- ----- ----- -0.617 RESID 35 (K): ----- -0.198 ----- ----- ----- 0.810 RESID 36 (H): ----- 1.100 ----- ----- ----- -0.194 RESID 37 (V): ----- 0.140 ----- ----- ----- 0.643 RESID 38 (N): ----- 0.369 ----- ----- ----- 0.486 RESID 39 (H): ----- -0.069 ----- ----- ----- -0.100 RESID 40 (F): ----- 0.000 ----- ----- ----- -0.417 RESID 41 (D): ----- 0.205 ----- ----- ----- 0.124 RESID 42 (E): ----- -0.030 ----- ----- ----- -0.189 RESID 43 (A): ----- -0.125 ----- ----- ----- 0.397 RESID 44 (P): ----- 0.046 ----- ----- ----- ----- 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: 22 Average Difference: -0.114 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 17 Average Difference: -0.078 +/- 0.554 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.622 0.022 RESID 25 (K): H 8.300 8.300 8.591 -0.291 RESID 26 (P): HA 4.367 4.367 4.784 -0.417 RESID 27 (A): HA 4.497 4.497 4.482 0.015 RESID 27 (A): H 8.519 8.519 8.241 0.278 RESID 28 (P): HA 4.340 4.340 4.563 -0.223 RESID 29 (D): HA 4.803 4.803 4.336 0.467 RESID 29 (D): H 8.417 8.417 8.314 0.103 RESID 30 (F): HA 4.832 4.832 4.546 0.286 RESID 30 (F): H 8.198 8.198 8.261 -0.063 RESID 31 (G): H 7.414 7.414 7.718 -0.304 RESID 32 (G): H 7.745 7.745 8.366 -0.621 RESID 33 (R): HA 4.337 4.337 4.668 -0.331 RESID 33 (R): H 8.070 8.070 7.677 0.393 RESID 34 (W): HA 4.671 4.671 4.699 -0.028 RESID 34 (W): H 7.979 7.979 8.535 -0.556 RESID 35 (K): HA 4.519 4.519 4.642 -0.123 RESID 35 (K): H 9.155 9.155 8.576 0.579 RESID 36 (H): HA 5.718 5.718 4.694 1.024 RESID 36 (H): H 8.615 8.615 8.644 -0.029 RESID 37 (V): HA 4.194 4.194 4.179 0.015 RESID 37 (V): H 8.813 8.813 8.478 0.335 RESID 38 (N): HA 4.947 4.947 5.022 -0.075 RESID 38 (N): H 8.911 8.911 8.100 0.811 RESID 39 (H): HA 4.742 4.742 4.782 -0.040 RESID 39 (H): H 8.500 8.500 8.697 -0.197 RESID 40 (F): HA 4.715 4.715 4.572 0.143 RESID 40 (F): H 8.330 8.330 8.807 -0.477 RESID 41 (D): HA 4.623 4.623 4.607 0.016 RESID 41 (D): H 8.482 8.482 8.019 0.463 RESID 42 (E): HA 4.335 4.335 3.949 0.386 RESID 42 (E): H 8.210 8.210 8.469 -0.259 RESID 43 (A): HA 4.578 4.578 4.552 0.026 RESID 43 (A): H 8.241 8.241 7.229 1.012 RESID 44 (P): HA 4.500 4.500 4.434 0.066 N HA C CA CB H RESID 26 (P): ----- -0.417 ----- ----- ----- ----- RESID 27 (A): ----- 0.015 ----- ----- ----- 0.278 RESID 28 (P): ----- -0.223 ----- ----- ----- ----- RESID 29 (D): ----- 0.467 ----- ----- ----- 0.103 RESID 30 (F): ----- 0.286 ----- ----- ----- -0.063 RESID 31 (G): ----- ----- ----- ----- ----- -0.304 RESID 32 (G): ----- ----- ----- ----- ----- -0.621 RESID 33 (R): ----- -0.331 ----- ----- ----- 0.393 RESID 34 (W): ----- -0.028 ----- ----- ----- -0.556 RESID 35 (K): ----- -0.123 ----- ----- ----- 0.579 RESID 36 (H): ----- 1.024 ----- ----- ----- -0.029 RESID 37 (V): ----- 0.015 ----- ----- ----- 0.335 RESID 38 (N): ----- -0.075 ----- ----- ----- 0.811 RESID 39 (H): ----- -0.040 ----- ----- ----- -0.197 RESID 40 (F): ----- 0.143 ----- ----- ----- -0.477 RESID 41 (D): ----- 0.016 ----- ----- ----- 0.463 RESID 42 (E): ----- 0.386 ----- ----- ----- -0.259 RESID 43 (A): ----- 0.026 ----- ----- ----- 1.012 RESID 44 (P): ----- 0.066 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 22 Average Difference: -0.111 +/- 0.314 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: 0.473 ppm Count: 17 Average Difference: -0.069 +/- 0.482 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.725 -0.081 RESID 25 (K): H 8.300 8.300 8.124 0.176 RESID 26 (P): HA 4.367 4.367 4.630 -0.263 RESID 27 (A): HA 4.497 4.497 4.412 0.085 RESID 27 (A): H 8.519 8.519 7.945 0.574 RESID 28 (P): HA 4.340 4.340 4.656 -0.316 RESID 29 (D): HA 4.803 4.803 4.539 0.264 RESID 29 (D): H 8.417 8.417 8.666 -0.249 RESID 30 (F): HA 4.832 4.832 4.837 -0.005 RESID 30 (F): H 8.198 8.198 7.524 0.674 RESID 31 (G): H 7.414 7.414 7.775 -0.361 RESID 32 (G): H 7.745 7.745 8.482 -0.737 RESID 33 (R): HA 4.337 4.337 4.442 -0.105 RESID 33 (R): H 8.070 8.070 7.882 0.188 RESID 34 (W): HA 4.671 4.671 4.606 0.065 RESID 34 (W): H 7.979 7.979 7.941 0.038 RESID 35 (K): HA 4.519 4.519 4.445 0.074 RESID 35 (K): H 9.155 9.155 8.306 0.849 RESID 36 (H): HA 5.718 5.718 4.642 1.076 RESID 36 (H): H 8.615 8.615 8.263 0.352 RESID 37 (V): HA 4.194 4.194 4.364 -0.170 RESID 37 (V): H 8.813 8.813 8.441 0.372 RESID 38 (N): HA 4.947 4.947 4.606 0.341 RESID 38 (N): H 8.911 8.911 8.068 0.843 RESID 39 (H): HA 4.742 4.742 4.234 0.508 RESID 39 (H): H 8.500 8.500 8.588 -0.088 RESID 40 (F): HA 4.715 4.715 4.293 0.422 RESID 40 (F): H 8.330 8.330 7.609 0.721 RESID 41 (D): HA 4.623 4.623 4.573 0.050 RESID 41 (D): H 8.482 8.482 8.537 -0.055 RESID 42 (E): HA 4.335 4.335 4.066 0.269 RESID 42 (E): H 8.210 8.210 7.893 0.317 RESID 43 (A): HA 4.578 4.578 4.615 -0.037 RESID 43 (A): H 8.241 8.241 8.060 0.181 RESID 44 (P): HA 4.500 4.500 4.342 0.158 N HA C CA CB H RESID 26 (P): ----- -0.263 ----- ----- ----- ----- RESID 27 (A): ----- 0.085 ----- ----- ----- 0.574 RESID 28 (P): ----- -0.316 ----- ----- ----- ----- RESID 29 (D): ----- 0.264 ----- ----- ----- -0.249 RESID 30 (F): ----- -0.005 ----- ----- ----- 0.674 RESID 31 (G): ----- ----- ----- ----- ----- -0.361 RESID 32 (G): ----- ----- ----- ----- ----- -0.737 RESID 33 (R): ----- -0.105 ----- ----- ----- 0.188 RESID 34 (W): ----- 0.065 ----- ----- ----- 0.038 RESID 35 (K): ----- 0.074 ----- ----- ----- 0.849 RESID 36 (H): ----- 1.076 ----- ----- ----- 0.352 RESID 37 (V): ----- -0.170 ----- ----- ----- 0.372 RESID 38 (N): ----- 0.341 ----- ----- ----- 0.843 RESID 39 (H): ----- 0.508 ----- ----- ----- -0.088 RESID 40 (F): ----- 0.422 ----- ----- ----- 0.721 RESID 41 (D): ----- 0.050 ----- ----- ----- -0.055 RESID 42 (E): ----- 0.269 ----- ----- ----- 0.317 RESID 43 (A): ----- -0.037 ----- ----- ----- 0.181 RESID 44 (P): ----- 0.158 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 22 Average Difference: -0.149 +/- 0.305 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: 0.482 ppm Count: 17 Average Difference: -0.223 +/- 0.440 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.736 -0.092 RESID 25 (K): H 8.300 8.300 8.529 -0.229 RESID 26 (P): HA 4.367 4.367 4.644 -0.277 RESID 27 (A): HA 4.497 4.497 4.564 -0.067 RESID 27 (A): H 8.519 8.519 8.308 0.211 RESID 28 (P): HA 4.340 4.340 4.610 -0.270 RESID 29 (D): HA 4.803 4.803 4.915 -0.112 RESID 29 (D): H 8.417 8.417 8.453 -0.036 RESID 30 (F): HA 4.832 4.832 4.862 -0.030 RESID 30 (F): H 8.198 8.198 7.851 0.347 RESID 31 (G): H 7.414 7.414 7.907 -0.493 RESID 32 (G): H 7.745 7.745 8.300 -0.555 RESID 33 (R): HA 4.337 4.337 4.369 -0.032 RESID 33 (R): H 8.070 8.070 7.872 0.198 RESID 34 (W): HA 4.671 4.671 4.700 -0.029 RESID 34 (W): H 7.979 7.979 8.019 -0.040 RESID 35 (K): HA 4.519 4.519 4.535 -0.016 RESID 35 (K): H 9.155 9.155 8.431 0.724 RESID 36 (H): HA 5.718 5.718 4.639 1.079 RESID 36 (H): H 8.615 8.615 8.403 0.212 RESID 37 (V): HA 4.194 4.194 4.287 -0.093 RESID 37 (V): H 8.813 8.813 8.401 0.412 RESID 38 (N): HA 4.947 4.947 4.545 0.402 RESID 38 (N): H 8.911 8.911 8.234 0.677 RESID 39 (H): HA 4.742 4.742 4.059 0.683 RESID 39 (H): H 8.500 8.500 8.642 -0.142 RESID 40 (F): HA 4.715 4.715 4.744 -0.029 RESID 40 (F): H 8.330 8.330 7.936 0.394 RESID 41 (D): HA 4.623 4.623 4.603 0.020 RESID 41 (D): H 8.482 8.482 8.560 -0.078 RESID 42 (E): HA 4.335 4.335 4.075 0.260 RESID 42 (E): H 8.210 8.210 8.566 -0.356 RESID 43 (A): HA 4.578 4.578 4.154 0.424 RESID 43 (A): H 8.241 8.241 8.564 -0.323 RESID 44 (P): HA 4.500 4.500 4.739 -0.239 N HA C CA CB H RESID 26 (P): ----- -0.277 ----- ----- ----- ----- RESID 27 (A): ----- -0.067 ----- ----- ----- 0.211 RESID 28 (P): ----- -0.270 ----- ----- ----- ----- RESID 29 (D): ----- -0.112 ----- ----- ----- -0.036 RESID 30 (F): ----- -0.030 ----- ----- ----- 0.347 RESID 31 (G): ----- ----- ----- ----- ----- -0.493 RESID 32 (G): ----- ----- ----- ----- ----- -0.555 RESID 33 (R): ----- -0.032 ----- ----- ----- 0.198 RESID 34 (W): ----- -0.029 ----- ----- ----- -0.040 RESID 35 (K): ----- -0.016 ----- ----- ----- 0.724 RESID 36 (H): ----- 1.079 ----- ----- ----- 0.212 RESID 37 (V): ----- -0.093 ----- ----- ----- 0.412 RESID 38 (N): ----- 0.402 ----- ----- ----- 0.677 RESID 39 (H): ----- 0.683 ----- ----- ----- -0.142 RESID 40 (F): ----- -0.029 ----- ----- ----- 0.394 RESID 41 (D): ----- 0.020 ----- ----- ----- -0.078 RESID 42 (E): ----- 0.260 ----- ----- ----- -0.356 RESID 43 (A): ----- 0.424 ----- ----- ----- -0.323 RESID 44 (P): ----- -0.239 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 22 Average Difference: -0.127 +/- 0.338 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: 0.377 ppm Count: 17 Average Difference: -0.054 +/- 0.385 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.826 -0.182 RESID 25 (K): H 8.300 8.300 8.468 -0.168 RESID 26 (P): HA 4.367 4.367 4.771 -0.404 RESID 27 (A): HA 4.497 4.497 4.591 -0.094 RESID 27 (A): H 8.519 8.519 8.219 0.300 RESID 28 (P): HA 4.340 4.340 4.317 0.023 RESID 29 (D): HA 4.803 4.803 4.460 0.343 RESID 29 (D): H 8.417 8.417 8.004 0.413 RESID 30 (F): HA 4.832 4.832 4.477 0.355 RESID 30 (F): H 8.198 8.198 7.999 0.199 RESID 31 (G): H 7.414 7.414 7.778 -0.364 RESID 32 (G): H 7.745 7.745 8.288 -0.543 RESID 33 (R): HA 4.337 4.337 4.644 -0.307 RESID 33 (R): H 8.070 8.070 7.789 0.281 RESID 34 (W): HA 4.671 4.671 4.587 0.084 RESID 34 (W): H 7.979 7.979 8.515 -0.536 RESID 35 (K): HA 4.519 4.519 4.360 0.159 RESID 35 (K): H 9.155 9.155 8.500 0.655 RESID 36 (H): HA 5.718 5.718 4.843 0.875 RESID 36 (H): H 8.615 8.615 8.422 0.193 RESID 37 (V): HA 4.194 4.194 4.208 -0.014 RESID 37 (V): H 8.813 8.813 8.583 0.230 RESID 38 (N): HA 4.947 4.947 4.625 0.322 RESID 38 (N): H 8.911 8.911 7.773 1.138 RESID 39 (H): HA 4.742 4.742 4.352 0.390 RESID 39 (H): H 8.500 8.500 8.696 -0.196 RESID 40 (F): HA 4.715 4.715 4.198 0.517 RESID 40 (F): H 8.330 8.330 8.529 -0.199 RESID 41 (D): HA 4.623 4.623 4.548 0.075 RESID 41 (D): H 8.482 8.482 7.923 0.559 RESID 42 (E): HA 4.335 4.335 3.589 0.746 RESID 42 (E): H 8.210 8.210 8.555 -0.345 RESID 43 (A): HA 4.578 4.578 4.088 0.490 RESID 43 (A): H 8.241 8.241 7.620 0.621 RESID 44 (P): HA 4.500 4.500 4.268 0.232 N HA C CA CB H RESID 26 (P): ----- -0.404 ----- ----- ----- ----- RESID 27 (A): ----- -0.094 ----- ----- ----- 0.300 RESID 28 (P): ----- 0.023 ----- ----- ----- ----- RESID 29 (D): ----- 0.343 ----- ----- ----- 0.413 RESID 30 (F): ----- 0.355 ----- ----- ----- 0.199 RESID 31 (G): ----- ----- ----- ----- ----- -0.364 RESID 32 (G): ----- ----- ----- ----- ----- -0.543 RESID 33 (R): ----- -0.307 ----- ----- ----- 0.281 RESID 34 (W): ----- 0.084 ----- ----- ----- -0.536 RESID 35 (K): ----- 0.159 ----- ----- ----- 0.655 RESID 36 (H): ----- 0.875 ----- ----- ----- 0.193 RESID 37 (V): ----- -0.014 ----- ----- ----- 0.230 RESID 38 (N): ----- 0.322 ----- ----- ----- 1.138 RESID 39 (H): ----- 0.390 ----- ----- ----- -0.196 RESID 40 (F): ----- 0.517 ----- ----- ----- -0.199 RESID 41 (D): ----- 0.075 ----- ----- ----- 0.559 RESID 42 (E): ----- 0.746 ----- ----- ----- -0.345 RESID 43 (A): ----- 0.490 ----- ----- ----- 0.621 RESID 44 (P): ----- 0.232 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 22 Average Difference: -0.223 +/- 0.320 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: 0.475 ppm Count: 17 Average Difference: -0.132 +/- 0.470 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.603 0.041 RESID 25 (K): H 8.300 8.300 8.298 0.002 RESID 26 (P): HA 4.367 4.367 4.546 -0.179 RESID 27 (A): HA 4.497 4.497 4.512 -0.015 RESID 27 (A): H 8.519 8.519 8.027 0.492 RESID 28 (P): HA 4.340 4.340 4.588 -0.248 RESID 29 (D): HA 4.803 4.803 4.474 0.329 RESID 29 (D): H 8.417 8.417 8.292 0.125 RESID 30 (F): HA 4.832 4.832 4.599 0.233 RESID 30 (F): H 8.198 8.198 7.455 0.743 RESID 31 (G): H 7.414 7.414 8.340 -0.926 RESID 32 (G): H 7.745 7.745 8.024 -0.279 RESID 33 (R): HA 4.337 4.337 4.441 -0.104 RESID 33 (R): H 8.070 8.070 7.915 0.155 RESID 34 (W): HA 4.671 4.671 4.358 0.313 RESID 34 (W): H 7.979 7.979 7.949 0.030 RESID 35 (K): HA 4.519 4.519 4.420 0.099 RESID 35 (K): H 9.155 9.155 8.201 0.954 RESID 36 (H): HA 5.718 5.718 4.600 1.118 RESID 36 (H): H 8.615 8.615 8.365 0.250 RESID 37 (V): HA 4.194 4.194 4.282 -0.088 RESID 37 (V): H 8.813 8.813 8.483 0.330 RESID 38 (N): HA 4.947 4.947 4.946 0.001 RESID 38 (N): H 8.911 8.911 8.526 0.385 RESID 39 (H): HA 4.742 4.742 4.257 0.485 RESID 39 (H): H 8.500 8.500 8.821 -0.321 RESID 40 (F): HA 4.715 4.715 4.451 0.264 RESID 40 (F): H 8.330 8.330 8.404 -0.074 RESID 41 (D): HA 4.623 4.623 4.403 0.220 RESID 41 (D): H 8.482 8.482 7.932 0.550 RESID 42 (E): HA 4.335 4.335 3.870 0.465 RESID 42 (E): H 8.210 8.210 7.723 0.487 RESID 43 (A): HA 4.578 4.578 4.663 -0.085 RESID 43 (A): H 8.241 8.241 7.960 0.281 RESID 44 (P): HA 4.500 4.500 4.453 0.047 N HA C CA CB H RESID 26 (P): ----- -0.179 ----- ----- ----- ----- RESID 27 (A): ----- -0.015 ----- ----- ----- 0.492 RESID 28 (P): ----- -0.248 ----- ----- ----- ----- RESID 29 (D): ----- 0.329 ----- ----- ----- 0.125 RESID 30 (F): ----- 0.233 ----- ----- ----- 0.743 RESID 31 (G): ----- ----- ----- ----- ----- -0.926 RESID 32 (G): ----- ----- ----- ----- ----- -0.279 RESID 33 (R): ----- -0.104 ----- ----- ----- 0.155 RESID 34 (W): ----- 0.313 ----- ----- ----- 0.030 RESID 35 (K): ----- 0.099 ----- ----- ----- 0.954 RESID 36 (H): ----- 1.118 ----- ----- ----- 0.250 RESID 37 (V): ----- -0.088 ----- ----- ----- 0.330 RESID 38 (N): ----- 0.001 ----- ----- ----- 0.385 RESID 39 (H): ----- 0.485 ----- ----- ----- -0.321 RESID 40 (F): ----- 0.264 ----- ----- ----- -0.074 RESID 41 (D): ----- 0.220 ----- ----- ----- 0.550 RESID 42 (E): ----- 0.465 ----- ----- ----- 0.487 RESID 43 (A): ----- -0.085 ----- ----- ----- 0.281 RESID 44 (P): ----- 0.047 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 22 Average Difference: -0.107 +/- 0.317 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: 0.468 ppm Count: 17 Average Difference: -0.187 +/- 0.442 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.576 0.068 RESID 25 (K): H 8.300 8.300 8.192 0.108 RESID 26 (P): HA 4.367 4.367 4.549 -0.182 RESID 27 (A): HA 4.497 4.497 4.549 -0.052 RESID 27 (A): H 8.519 8.519 7.950 0.569 RESID 28 (P): HA 4.340 4.340 4.589 -0.249 RESID 29 (D): HA 4.803 4.803 4.718 0.085 RESID 29 (D): H 8.417 8.417 8.353 0.064 RESID 30 (F): HA 4.832 4.832 4.762 0.070 RESID 30 (F): H 8.198 8.198 8.243 -0.045 RESID 31 (G): H 7.414 7.414 7.919 -0.505 RESID 32 (G): H 7.745 7.745 8.427 -0.682 RESID 33 (R): HA 4.337 4.337 4.584 -0.247 RESID 33 (R): H 8.070 8.070 7.864 0.206 RESID 34 (W): HA 4.671 4.671 4.571 0.100 RESID 34 (W): H 7.979 7.979 8.490 -0.511 RESID 35 (K): HA 4.519 4.519 4.313 0.206 RESID 35 (K): H 9.155 9.155 8.462 0.693 RESID 36 (H): HA 5.718 5.718 4.726 0.992 RESID 36 (H): H 8.615 8.615 8.094 0.521 RESID 37 (V): HA 4.194 4.194 4.128 0.066 RESID 37 (V): H 8.813 8.813 8.505 0.308 RESID 38 (N): HA 4.947 4.947 4.706 0.241 RESID 38 (N): H 8.911 8.911 8.196 0.715 RESID 39 (H): HA 4.742 4.742 4.362 0.380 RESID 39 (H): H 8.500 8.500 8.302 0.198 RESID 40 (F): HA 4.715 4.715 4.467 0.248 RESID 40 (F): H 8.330 8.330 8.612 -0.282 RESID 41 (D): HA 4.623 4.623 4.446 0.177 RESID 41 (D): H 8.482 8.482 8.483 -0.001 RESID 42 (E): HA 4.335 4.335 4.190 0.145 RESID 42 (E): H 8.210 8.210 8.054 0.156 RESID 43 (A): HA 4.578 4.578 3.968 0.610 RESID 43 (A): H 8.241 8.241 8.009 0.232 RESID 44 (P): HA 4.500 4.500 4.266 0.234 N HA C CA CB H RESID 26 (P): ----- -0.182 ----- ----- ----- ----- RESID 27 (A): ----- -0.052 ----- ----- ----- 0.569 RESID 28 (P): ----- -0.249 ----- ----- ----- ----- RESID 29 (D): ----- 0.085 ----- ----- ----- 0.064 RESID 30 (F): ----- 0.070 ----- ----- ----- -0.045 RESID 31 (G): ----- ----- ----- ----- ----- -0.505 RESID 32 (G): ----- ----- ----- ----- ----- -0.682 RESID 33 (R): ----- -0.247 ----- ----- ----- 0.206 RESID 34 (W): ----- 0.100 ----- ----- ----- -0.511 RESID 35 (K): ----- 0.206 ----- ----- ----- 0.693 RESID 36 (H): ----- 0.992 ----- ----- ----- 0.521 RESID 37 (V): ----- 0.066 ----- ----- ----- 0.308 RESID 38 (N): ----- 0.241 ----- ----- ----- 0.715 RESID 39 (H): ----- 0.380 ----- ----- ----- 0.198 RESID 40 (F): ----- 0.248 ----- ----- ----- -0.282 RESID 41 (D): ----- 0.177 ----- ----- ----- -0.001 RESID 42 (E): ----- 0.145 ----- ----- ----- 0.156 RESID 43 (A): ----- 0.610 ----- ----- ----- 0.232 RESID 44 (P): ----- 0.234 ----- ----- ----- ----- 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: 22 Average Difference: -0.194 +/- 0.287 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: 0.414 ppm Count: 17 Average Difference: -0.103 +/- 0.414 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 25 (K): HA 4.644 4.644 4.681 -0.037 RESID 25 (K): H 8.300 8.300 8.245 0.055 RESID 26 (P): HA 4.367 4.367 4.558 -0.191 RESID 27 (A): HA 4.497 4.497 4.433 0.064 RESID 27 (A): H 8.519 8.519 7.933 0.586 RESID 28 (P): HA 4.340 4.340 4.467 -0.127 RESID 29 (D): HA 4.803 4.803 4.310 0.493 RESID 29 (D): H 8.417 8.417 8.737 -0.320 RESID 30 (F): HA 4.832 4.832 4.748 0.084 RESID 30 (F): H 8.198 8.198 7.827 0.371 RESID 31 (G): H 7.414 7.414 7.796 -0.382 RESID 32 (G): H 7.745 7.745 8.659 -0.914 RESID 33 (R): HA 4.337 4.337 4.648 -0.311 RESID 33 (R): H 8.070 8.070 7.915 0.155 RESID 34 (W): HA 4.671 4.671 4.699 -0.028 RESID 34 (W): H 7.979 7.979 8.552 -0.573 RESID 35 (K): HA 4.519 4.519 4.827 -0.308 RESID 35 (K): H 9.155 9.155 8.686 0.469 RESID 36 (H): HA 5.718 5.718 4.666 1.052 RESID 36 (H): H 8.615 8.615 9.013 -0.398 RESID 37 (V): HA 4.194 4.194 4.084 0.110 RESID 37 (V): H 8.813 8.813 8.429 0.384 RESID 38 (N): HA 4.947 4.947 4.616 0.331 RESID 38 (N): H 8.911 8.911 8.262 0.649 RESID 39 (H): HA 4.742 4.742 4.066 0.676 RESID 39 (H): H 8.500 8.500 8.352 0.148 RESID 40 (F): HA 4.715 4.715 4.057 0.658 RESID 40 (F): H 8.330 8.330 8.164 0.166 RESID 41 (D): HA 4.623 4.623 4.398 0.225 RESID 41 (D): H 8.482 8.482 8.745 -0.263 RESID 42 (E): HA 4.335 4.335 4.325 0.010 RESID 42 (E): H 8.210 8.210 8.637 -0.427 RESID 43 (A): HA 4.578 4.578 4.635 -0.057 RESID 43 (A): H 8.241 8.241 7.403 0.838 RESID 44 (P): HA 4.500 4.500 4.686 -0.186 N HA C CA CB H RESID 26 (P): ----- -0.191 ----- ----- ----- ----- RESID 27 (A): ----- 0.064 ----- ----- ----- 0.586 RESID 28 (P): ----- -0.127 ----- ----- ----- ----- RESID 29 (D): ----- 0.493 ----- ----- ----- -0.320 RESID 30 (F): ----- 0.084 ----- ----- ----- 0.371 RESID 31 (G): ----- ----- ----- ----- ----- -0.382 RESID 32 (G): ----- ----- ----- ----- ----- -0.914 RESID 33 (R): ----- -0.311 ----- ----- ----- 0.155 RESID 34 (W): ----- -0.028 ----- ----- ----- -0.573 RESID 35 (K): ----- -0.308 ----- ----- ----- 0.469 RESID 36 (H): ----- 1.052 ----- ----- ----- -0.398 RESID 37 (V): ----- 0.110 ----- ----- ----- 0.384 RESID 38 (N): ----- 0.331 ----- ----- ----- 0.649 RESID 39 (H): ----- 0.676 ----- ----- ----- 0.148 RESID 40 (F): ----- 0.658 ----- ----- ----- 0.166 RESID 41 (D): ----- 0.225 ----- ----- ----- -0.263 RESID 42 (E): ----- 0.010 ----- ----- ----- -0.427 RESID 43 (A): ----- -0.057 ----- ----- ----- 0.838 RESID 44 (P): ----- -0.186 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 22 Average Difference: -0.168 +/- 0.355 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: 17 Average Difference: -0.032 +/- 0.491 ppm