For BMRB entry 25314: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.300 -0.282 RESID 434 (E): H 8.797 8.797 8.586 0.211 RESID 435 (W): HA 5.023 5.023 4.735 0.288 RESID 435 (W): H 8.000 8.000 7.874 0.126 RESID 436 (T): HA 4.520 4.520 4.638 -0.118 RESID 436 (T): H 9.486 9.486 8.241 1.245 RESID 437 (E): HA 4.050 4.050 4.869 -0.819 RESID 437 (E): H 8.559 8.559 8.887 -0.328 RESID 438 (R): HA 4.160 4.160 4.293 -0.133 RESID 438 (R): H 8.511 8.511 8.589 -0.078 RESID 439 (K): HA 5.297 5.297 4.345 0.952 RESID 439 (K): H 7.839 7.839 8.563 -0.724 RESID 440 (T): HA 4.636 4.636 4.512 0.124 RESID 440 (T): H 9.147 9.147 7.867 1.280 RESID 441 (A): HA 3.959 3.959 4.209 -0.250 RESID 441 (A): H 9.087 9.087 8.687 0.400 RESID 442 (D): HA 4.470 4.470 4.549 -0.079 RESID 442 (D): H 7.875 7.875 8.117 -0.242 RESID 443 (G): H 7.787 7.787 7.888 -0.101 RESID 444 (K): HA 4.357 4.357 4.821 -0.464 RESID 444 (K): H 7.825 7.825 7.643 0.182 RESID 445 (T): HA 4.692 4.692 5.250 -0.558 RESID 445 (T): H 8.633 8.633 8.430 0.203 RESID 446 (Y): HA 4.375 4.375 4.052 0.323 RESID 446 (Y): H 8.522 8.522 7.532 0.990 RESID 447 (Y): HA 4.836 4.836 5.245 -0.409 RESID 447 (Y): H 8.708 8.708 8.303 0.405 RESID 448 (Y): HA 5.241 5.241 5.219 0.022 RESID 448 (Y): H 9.124 9.124 9.078 0.046 RESID 449 (N): HA 3.941 3.941 4.969 -1.028 RESID 449 (N): H 8.082 8.082 7.820 0.262 RESID 450 (N): HA 4.037 4.037 4.590 -0.553 RESID 450 (N): H 8.371 8.371 8.814 -0.443 RESID 451 (R): HA 4.004 4.004 4.058 -0.054 RESID 451 (R): H 8.225 8.225 8.521 -0.296 RESID 452 (T): HA 3.899 3.899 4.405 -0.506 RESID 452 (T): H 7.496 7.496 7.377 0.119 RESID 453 (A): HA 3.481 3.481 3.958 -0.477 RESID 453 (A): H 7.992 7.992 7.899 0.093 RESID 454 (E): HA 4.095 4.095 4.461 -0.366 RESID 454 (E): H 6.987 6.987 7.417 -0.430 RESID 455 (S): HA 5.803 5.803 4.580 1.223 RESID 455 (S): H 8.291 8.291 8.355 -0.064 RESID 456 (T): HA 4.529 4.529 4.498 0.031 RESID 456 (T): H 9.158 9.158 8.572 0.586 RESID 457 (W): HA 4.723 4.723 4.598 0.125 RESID 457 (W): H 8.316 8.316 8.895 -0.579 RESID 458 (E): HA 4.216 4.216 4.343 -0.127 RESID 458 (E): H 7.795 7.795 7.751 0.044 RESID 459 (K): HA 2.647 2.647 4.639 -1.992 RESID 459 (K): H 8.012 8.012 8.450 -0.438 N HA C CA CB H RESID 435 (W): ----- 0.288 ----- ----- ----- 0.126 RESID 436 (T): ----- -0.118 ----- ----- ----- 1.245 RESID 437 (E): ----- -0.819 ----- ----- ----- -0.328 RESID 438 (R): ----- -0.133 ----- ----- ----- -0.078 RESID 439 (K): ----- 0.952 ----- ----- ----- -0.724 RESID 440 (T): ----- 0.124 ----- ----- ----- 1.280 RESID 441 (A): ----- -0.250 ----- ----- ----- 0.400 RESID 442 (D): ----- -0.079 ----- ----- ----- -0.242 RESID 443 (G): ----- ----- ----- ----- ----- -0.101 RESID 444 (K): ----- -0.464 ----- ----- ----- 0.182 RESID 445 (T): ----- -0.558 ----- ----- ----- 0.203 RESID 446 (Y): ----- 0.323 ----- ----- ----- 0.990 RESID 447 (Y): ----- -0.409 ----- ----- ----- 0.405 RESID 448 (Y): ----- 0.022 ----- ----- ----- 0.046 RESID 449 (N): ----- -1.028 ----- ----- ----- 0.262 RESID 450 (N): ----- -0.553 ----- ----- ----- -0.443 RESID 451 (R): ----- -0.054 ----- ----- ----- -0.296 RESID 452 (T): ----- -0.506 ----- ----- ----- 0.119 RESID 453 (A): ----- -0.477 ----- ----- ----- 0.093 RESID 454 (E): ----- -0.366 ----- ----- ----- -0.430 RESID 455 (S): ----- 1.223 ----- ----- ----- -0.064 RESID 456 (T): ----- 0.031 ----- ----- ----- 0.586 RESID 457 (W): ----- 0.125 ----- ----- ----- -0.579 RESID 458 (E): ----- -0.127 ----- ----- ----- 0.044 RESID 459 (K): ----- -1.992 ----- ----- ----- -0.438 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.617 ppm Count: 27 Average Difference: 0.188 +/- 0.599 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: 0.510 ppm Count: 26 Average Difference: -0.095 +/- 0.511 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.214 -0.196 RESID 434 (E): H 8.797 8.797 7.919 0.878 RESID 435 (W): HA 5.023 5.023 4.875 0.148 RESID 435 (W): H 8.000 8.000 7.400 0.600 RESID 436 (T): HA 4.520 4.520 4.489 0.031 RESID 436 (T): H 9.486 9.486 8.373 1.113 RESID 437 (E): HA 4.050 4.050 4.646 -0.596 RESID 437 (E): H 8.559 8.559 8.891 -0.332 RESID 438 (R): HA 4.160 4.160 4.270 -0.110 RESID 438 (R): H 8.511 8.511 8.587 -0.076 RESID 439 (K): HA 5.297 5.297 4.637 0.660 RESID 439 (K): H 7.839 7.839 8.314 -0.475 RESID 440 (T): HA 4.636 4.636 4.545 0.091 RESID 440 (T): H 9.147 9.147 8.227 0.920 RESID 441 (A): HA 3.959 3.959 4.215 -0.256 RESID 441 (A): H 9.087 9.087 8.593 0.494 RESID 442 (D): HA 4.470 4.470 4.564 -0.094 RESID 442 (D): H 7.875 7.875 8.031 -0.156 RESID 443 (G): H 7.787 7.787 8.019 -0.232 RESID 444 (K): HA 4.357 4.357 4.897 -0.540 RESID 444 (K): H 7.825 7.825 7.667 0.158 RESID 445 (T): HA 4.692 4.692 5.296 -0.604 RESID 445 (T): H 8.633 8.633 8.526 0.107 RESID 446 (Y): HA 4.375 4.375 4.608 -0.233 RESID 446 (Y): H 8.522 8.522 7.971 0.551 RESID 447 (Y): HA 4.836 4.836 5.593 -0.757 RESID 447 (Y): H 8.708 8.708 8.335 0.373 RESID 448 (Y): HA 5.241 5.241 4.636 0.605 RESID 448 (Y): H 9.124 9.124 8.736 0.388 RESID 449 (N): HA 3.941 3.941 5.167 -1.226 RESID 449 (N): H 8.082 8.082 8.523 -0.441 RESID 450 (N): HA 4.037 4.037 4.808 -0.771 RESID 450 (N): H 8.371 8.371 8.435 -0.064 RESID 451 (R): HA 4.004 4.004 4.289 -0.285 RESID 451 (R): H 8.225 8.225 8.740 -0.515 RESID 452 (T): HA 3.899 3.899 4.467 -0.568 RESID 452 (T): H 7.496 7.496 7.913 -0.417 RESID 453 (A): HA 3.481 3.481 4.122 -0.641 RESID 453 (A): H 7.992 7.992 8.016 -0.024 RESID 454 (E): HA 4.095 4.095 4.440 -0.345 RESID 454 (E): H 6.987 6.987 7.616 -0.629 RESID 455 (S): HA 5.803 5.803 4.411 1.392 RESID 455 (S): H 8.291 8.291 8.555 -0.264 RESID 456 (T): HA 4.529 4.529 4.565 -0.036 RESID 456 (T): H 9.158 9.158 8.617 0.541 RESID 457 (W): HA 4.723 4.723 4.567 0.156 RESID 457 (W): H 8.316 8.316 8.531 -0.215 RESID 458 (E): HA 4.216 4.216 4.295 -0.079 RESID 458 (E): H 7.795 7.795 8.190 -0.395 RESID 459 (K): HA 2.647 2.647 4.290 -1.643 RESID 459 (K): H 8.012 8.012 8.161 -0.149 N HA C CA CB H RESID 435 (W): ----- 0.148 ----- ----- ----- 0.600 RESID 436 (T): ----- 0.031 ----- ----- ----- 1.113 RESID 437 (E): ----- -0.596 ----- ----- ----- -0.332 RESID 438 (R): ----- -0.110 ----- ----- ----- -0.076 RESID 439 (K): ----- 0.660 ----- ----- ----- -0.475 RESID 440 (T): ----- 0.091 ----- ----- ----- 0.920 RESID 441 (A): ----- -0.256 ----- ----- ----- 0.494 RESID 442 (D): ----- -0.094 ----- ----- ----- -0.156 RESID 443 (G): ----- ----- ----- ----- ----- -0.232 RESID 444 (K): ----- -0.540 ----- ----- ----- 0.158 RESID 445 (T): ----- -0.604 ----- ----- ----- 0.107 RESID 446 (Y): ----- -0.233 ----- ----- ----- 0.551 RESID 447 (Y): ----- -0.757 ----- ----- ----- 0.373 RESID 448 (Y): ----- 0.605 ----- ----- ----- 0.388 RESID 449 (N): ----- -1.226 ----- ----- ----- -0.441 RESID 450 (N): ----- -0.771 ----- ----- ----- -0.064 RESID 451 (R): ----- -0.285 ----- ----- ----- -0.515 RESID 452 (T): ----- -0.568 ----- ----- ----- -0.417 RESID 453 (A): ----- -0.641 ----- ----- ----- -0.024 RESID 454 (E): ----- -0.345 ----- ----- ----- -0.629 RESID 455 (S): ----- 1.392 ----- ----- ----- -0.264 RESID 456 (T): ----- -0.036 ----- ----- ----- 0.541 RESID 457 (W): ----- 0.156 ----- ----- ----- -0.215 RESID 458 (E): ----- -0.079 ----- ----- ----- -0.395 RESID 459 (K): ----- -1.643 ----- ----- ----- -0.149 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.622 ppm Count: 27 Average Difference: 0.216 +/- 0.594 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: 0.485 ppm Count: 26 Average Difference: -0.067 +/- 0.490 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.304 -0.286 RESID 434 (E): H 8.797 8.797 8.355 0.442 RESID 435 (W): HA 5.023 5.023 4.921 0.102 RESID 435 (W): H 8.000 8.000 7.453 0.547 RESID 436 (T): HA 4.520 4.520 4.529 -0.009 RESID 436 (T): H 9.486 9.486 8.494 0.992 RESID 437 (E): HA 4.050 4.050 4.502 -0.452 RESID 437 (E): H 8.559 8.559 8.955 -0.396 RESID 438 (R): HA 4.160 4.160 4.257 -0.097 RESID 438 (R): H 8.511 8.511 8.435 0.076 RESID 439 (K): HA 5.297 5.297 4.531 0.766 RESID 439 (K): H 7.839 7.839 8.191 -0.352 RESID 440 (T): HA 4.636 4.636 4.458 0.178 RESID 440 (T): H 9.147 9.147 7.928 1.219 RESID 441 (A): HA 3.959 3.959 4.178 -0.219 RESID 441 (A): H 9.087 9.087 8.828 0.259 RESID 442 (D): HA 4.470 4.470 4.542 -0.072 RESID 442 (D): H 7.875 7.875 7.972 -0.097 RESID 443 (G): H 7.787 7.787 8.196 -0.409 RESID 444 (K): HA 4.357 4.357 4.851 -0.494 RESID 444 (K): H 7.825 7.825 7.655 0.170 RESID 445 (T): HA 4.692 4.692 5.029 -0.337 RESID 445 (T): H 8.633 8.633 8.553 0.080 RESID 446 (Y): HA 4.375 4.375 4.145 0.230 RESID 446 (Y): H 8.522 8.522 7.505 1.017 RESID 447 (Y): HA 4.836 4.836 5.293 -0.457 RESID 447 (Y): H 8.708 8.708 8.300 0.408 RESID 448 (Y): HA 5.241 5.241 5.085 0.156 RESID 448 (Y): H 9.124 9.124 9.172 -0.048 RESID 449 (N): HA 3.941 3.941 5.256 -1.315 RESID 449 (N): H 8.082 8.082 8.791 -0.709 RESID 450 (N): HA 4.037 4.037 4.699 -0.662 RESID 450 (N): H 8.371 8.371 8.708 -0.337 RESID 451 (R): HA 4.004 4.004 4.303 -0.299 RESID 451 (R): H 8.225 8.225 8.409 -0.184 RESID 452 (T): HA 3.899 3.899 4.401 -0.502 RESID 452 (T): H 7.496 7.496 7.659 -0.163 RESID 453 (A): HA 3.481 3.481 3.973 -0.492 RESID 453 (A): H 7.992 7.992 7.952 0.040 RESID 454 (E): HA 4.095 4.095 4.528 -0.433 RESID 454 (E): H 6.987 6.987 7.476 -0.489 RESID 455 (S): HA 5.803 5.803 4.644 1.159 RESID 455 (S): H 8.291 8.291 8.594 -0.303 RESID 456 (T): HA 4.529 4.529 4.543 -0.014 RESID 456 (T): H 9.158 9.158 8.716 0.442 RESID 457 (W): HA 4.723 4.723 4.770 -0.047 RESID 457 (W): H 8.316 8.316 8.632 -0.316 RESID 458 (E): HA 4.216 4.216 4.437 -0.221 RESID 458 (E): H 7.795 7.795 7.878 -0.083 RESID 459 (K): HA 2.647 2.647 4.693 -2.046 RESID 459 (K): H 8.012 8.012 8.525 -0.513 N HA C CA CB H RESID 435 (W): ----- 0.102 ----- ----- ----- 0.547 RESID 436 (T): ----- -0.009 ----- ----- ----- 0.992 RESID 437 (E): ----- -0.452 ----- ----- ----- -0.396 RESID 438 (R): ----- -0.097 ----- ----- ----- 0.076 RESID 439 (K): ----- 0.766 ----- ----- ----- -0.352 RESID 440 (T): ----- 0.178 ----- ----- ----- 1.219 RESID 441 (A): ----- -0.219 ----- ----- ----- 0.259 RESID 442 (D): ----- -0.072 ----- ----- ----- -0.097 RESID 443 (G): ----- ----- ----- ----- ----- -0.409 RESID 444 (K): ----- -0.494 ----- ----- ----- 0.170 RESID 445 (T): ----- -0.337 ----- ----- ----- 0.080 RESID 446 (Y): ----- 0.230 ----- ----- ----- 1.017 RESID 447 (Y): ----- -0.457 ----- ----- ----- 0.408 RESID 448 (Y): ----- 0.156 ----- ----- ----- -0.048 RESID 449 (N): ----- -1.315 ----- ----- ----- -0.709 RESID 450 (N): ----- -0.662 ----- ----- ----- -0.337 RESID 451 (R): ----- -0.299 ----- ----- ----- -0.184 RESID 452 (T): ----- -0.502 ----- ----- ----- -0.163 RESID 453 (A): ----- -0.492 ----- ----- ----- 0.040 RESID 454 (E): ----- -0.433 ----- ----- ----- -0.489 RESID 455 (S): ----- 1.159 ----- ----- ----- -0.303 RESID 456 (T): ----- -0.014 ----- ----- ----- 0.442 RESID 457 (W): ----- -0.047 ----- ----- ----- -0.316 RESID 458 (E): ----- -0.221 ----- ----- ----- -0.083 RESID 459 (K): ----- -2.046 ----- ----- ----- -0.513 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.618 ppm Count: 27 Average Difference: 0.211 +/- 0.592 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: 0.493 ppm Count: 26 Average Difference: -0.050 +/- 0.500 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.118 -0.100 RESID 434 (E): H 8.797 8.797 8.452 0.345 RESID 435 (W): HA 5.023 5.023 4.889 0.134 RESID 435 (W): H 8.000 8.000 7.489 0.511 RESID 436 (T): HA 4.520 4.520 4.636 -0.116 RESID 436 (T): H 9.486 9.486 8.381 1.105 RESID 437 (E): HA 4.050 4.050 4.642 -0.592 RESID 437 (E): H 8.559 8.559 9.110 -0.551 RESID 438 (R): HA 4.160 4.160 4.233 -0.073 RESID 438 (R): H 8.511 8.511 8.619 -0.108 RESID 439 (K): HA 5.297 5.297 4.342 0.955 RESID 439 (K): H 7.839 7.839 8.107 -0.268 RESID 440 (T): HA 4.636 4.636 4.482 0.154 RESID 440 (T): H 9.147 9.147 7.967 1.180 RESID 441 (A): HA 3.959 3.959 4.166 -0.207 RESID 441 (A): H 9.087 9.087 8.607 0.480 RESID 442 (D): HA 4.470 4.470 4.567 -0.097 RESID 442 (D): H 7.875 7.875 7.968 -0.093 RESID 443 (G): H 7.787 7.787 8.056 -0.269 RESID 444 (K): HA 4.357 4.357 4.801 -0.444 RESID 444 (K): H 7.825 7.825 7.631 0.194 RESID 445 (T): HA 4.692 4.692 5.126 -0.434 RESID 445 (T): H 8.633 8.633 8.553 0.080 RESID 446 (Y): HA 4.375 4.375 4.114 0.261 RESID 446 (Y): H 8.522 8.522 7.686 0.836 RESID 447 (Y): HA 4.836 4.836 5.625 -0.789 RESID 447 (Y): H 8.708 8.708 8.817 -0.109 RESID 448 (Y): HA 5.241 5.241 4.849 0.392 RESID 448 (Y): H 9.124 9.124 9.019 0.105 RESID 449 (N): HA 3.941 3.941 5.349 -1.408 RESID 449 (N): H 8.082 8.082 8.571 -0.489 RESID 450 (N): HA 4.037 4.037 4.848 -0.811 RESID 450 (N): H 8.371 8.371 8.650 -0.279 RESID 451 (R): HA 4.004 4.004 4.074 -0.070 RESID 451 (R): H 8.225 8.225 7.840 0.385 RESID 452 (T): HA 3.899 3.899 4.442 -0.543 RESID 452 (T): H 7.496 7.496 8.465 -0.969 RESID 453 (A): HA 3.481 3.481 4.293 -0.812 RESID 453 (A): H 7.992 7.992 7.969 0.023 RESID 454 (E): HA 4.095 4.095 4.628 -0.533 RESID 454 (E): H 6.987 6.987 7.999 -1.012 RESID 455 (S): HA 5.803 5.803 4.965 0.838 RESID 455 (S): H 8.291 8.291 8.648 -0.357 RESID 456 (T): HA 4.529 4.529 4.745 -0.216 RESID 456 (T): H 9.158 9.158 9.059 0.099 RESID 457 (W): HA 4.723 4.723 4.893 -0.170 RESID 457 (W): H 8.316 8.316 8.773 -0.457 RESID 458 (E): HA 4.216 4.216 4.387 -0.171 RESID 458 (E): H 7.795 7.795 7.772 0.023 RESID 459 (K): HA 2.647 2.647 4.807 -2.160 RESID 459 (K): H 8.012 8.012 8.467 -0.455 N HA C CA CB H RESID 435 (W): ----- 0.134 ----- ----- ----- 0.511 RESID 436 (T): ----- -0.116 ----- ----- ----- 1.105 RESID 437 (E): ----- -0.592 ----- ----- ----- -0.551 RESID 438 (R): ----- -0.073 ----- ----- ----- -0.108 RESID 439 (K): ----- 0.955 ----- ----- ----- -0.268 RESID 440 (T): ----- 0.154 ----- ----- ----- 1.180 RESID 441 (A): ----- -0.207 ----- ----- ----- 0.480 RESID 442 (D): ----- -0.097 ----- ----- ----- -0.093 RESID 443 (G): ----- ----- ----- ----- ----- -0.269 RESID 444 (K): ----- -0.444 ----- ----- ----- 0.194 RESID 445 (T): ----- -0.434 ----- ----- ----- 0.080 RESID 446 (Y): ----- 0.261 ----- ----- ----- 0.836 RESID 447 (Y): ----- -0.789 ----- ----- ----- -0.109 RESID 448 (Y): ----- 0.392 ----- ----- ----- 0.105 RESID 449 (N): ----- -1.408 ----- ----- ----- -0.489 RESID 450 (N): ----- -0.811 ----- ----- ----- -0.279 RESID 451 (R): ----- -0.070 ----- ----- ----- 0.385 RESID 452 (T): ----- -0.543 ----- ----- ----- -0.969 RESID 453 (A): ----- -0.812 ----- ----- ----- 0.023 RESID 454 (E): ----- -0.533 ----- ----- ----- -1.012 RESID 455 (S): ----- 0.838 ----- ----- ----- -0.357 RESID 456 (T): ----- -0.216 ----- ----- ----- 0.099 RESID 457 (W): ----- -0.170 ----- ----- ----- -0.457 RESID 458 (E): ----- -0.171 ----- ----- ----- 0.023 RESID 459 (K): ----- -2.160 ----- ----- ----- -0.455 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.670 ppm Count: 27 Average Difference: 0.259 +/- 0.629 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: 0.535 ppm Count: 26 Average Difference: 0.002 +/- 0.546 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.482 -0.464 RESID 434 (E): H 8.797 8.797 8.491 0.306 RESID 435 (W): HA 5.023 5.023 4.850 0.173 RESID 435 (W): H 8.000 8.000 7.319 0.681 RESID 436 (T): HA 4.520 4.520 4.579 -0.059 RESID 436 (T): H 9.486 9.486 8.496 0.990 RESID 437 (E): HA 4.050 4.050 4.831 -0.781 RESID 437 (E): H 8.559 8.559 8.938 -0.379 RESID 438 (R): HA 4.160 4.160 4.312 -0.152 RESID 438 (R): H 8.511 8.511 8.084 0.427 RESID 439 (K): HA 5.297 5.297 4.329 0.968 RESID 439 (K): H 7.839 7.839 8.493 -0.654 RESID 440 (T): HA 4.636 4.636 4.463 0.173 RESID 440 (T): H 9.147 9.147 8.096 1.051 RESID 441 (A): HA 3.959 3.959 4.226 -0.267 RESID 441 (A): H 9.087 9.087 8.617 0.470 RESID 442 (D): HA 4.470 4.470 4.581 -0.111 RESID 442 (D): H 7.875 7.875 8.032 -0.157 RESID 443 (G): H 7.787 7.787 7.935 -0.148 RESID 444 (K): HA 4.357 4.357 4.773 -0.416 RESID 444 (K): H 7.825 7.825 7.616 0.209 RESID 445 (T): HA 4.692 4.692 5.078 -0.386 RESID 445 (T): H 8.633 8.633 8.461 0.172 RESID 446 (Y): HA 4.375 4.375 4.067 0.308 RESID 446 (Y): H 8.522 8.522 7.764 0.758 RESID 447 (Y): HA 4.836 4.836 5.693 -0.857 RESID 447 (Y): H 8.708 8.708 8.026 0.682 RESID 448 (Y): HA 5.241 5.241 4.860 0.381 RESID 448 (Y): H 9.124 9.124 8.964 0.160 RESID 449 (N): HA 3.941 3.941 4.931 -0.990 RESID 449 (N): H 8.082 8.082 8.631 -0.549 RESID 450 (N): HA 4.037 4.037 4.725 -0.688 RESID 450 (N): H 8.371 8.371 8.606 -0.235 RESID 451 (R): HA 4.004 4.004 4.349 -0.345 RESID 451 (R): H 8.225 8.225 9.048 -0.823 RESID 452 (T): HA 3.899 3.899 4.494 -0.595 RESID 452 (T): H 7.496 7.496 7.680 -0.184 RESID 453 (A): HA 3.481 3.481 4.009 -0.528 RESID 453 (A): H 7.992 7.992 7.981 0.011 RESID 454 (E): HA 4.095 4.095 4.488 -0.393 RESID 454 (E): H 6.987 6.987 7.519 -0.532 RESID 455 (S): HA 5.803 5.803 4.503 1.300 RESID 455 (S): H 8.291 8.291 8.547 -0.256 RESID 456 (T): HA 4.529 4.529 4.615 -0.086 RESID 456 (T): H 9.158 9.158 8.642 0.516 RESID 457 (W): HA 4.723 4.723 4.824 -0.101 RESID 457 (W): H 8.316 8.316 8.707 -0.391 RESID 458 (E): HA 4.216 4.216 4.453 -0.237 RESID 458 (E): H 7.795 7.795 7.811 -0.016 RESID 459 (K): HA 2.647 2.647 4.505 -1.858 RESID 459 (K): H 8.012 8.012 8.424 -0.412 N HA C CA CB H RESID 435 (W): ----- 0.173 ----- ----- ----- 0.681 RESID 436 (T): ----- -0.059 ----- ----- ----- 0.990 RESID 437 (E): ----- -0.781 ----- ----- ----- -0.379 RESID 438 (R): ----- -0.152 ----- ----- ----- 0.427 RESID 439 (K): ----- 0.968 ----- ----- ----- -0.654 RESID 440 (T): ----- 0.173 ----- ----- ----- 1.051 RESID 441 (A): ----- -0.267 ----- ----- ----- 0.470 RESID 442 (D): ----- -0.111 ----- ----- ----- -0.157 RESID 443 (G): ----- ----- ----- ----- ----- -0.148 RESID 444 (K): ----- -0.416 ----- ----- ----- 0.209 RESID 445 (T): ----- -0.386 ----- ----- ----- 0.172 RESID 446 (Y): ----- 0.308 ----- ----- ----- 0.758 RESID 447 (Y): ----- -0.857 ----- ----- ----- 0.682 RESID 448 (Y): ----- 0.381 ----- ----- ----- 0.160 RESID 449 (N): ----- -0.990 ----- ----- ----- -0.549 RESID 450 (N): ----- -0.688 ----- ----- ----- -0.235 RESID 451 (R): ----- -0.345 ----- ----- ----- -0.823 RESID 452 (T): ----- -0.595 ----- ----- ----- -0.184 RESID 453 (A): ----- -0.528 ----- ----- ----- 0.011 RESID 454 (E): ----- -0.393 ----- ----- ----- -0.532 RESID 455 (S): ----- 1.300 ----- ----- ----- -0.256 RESID 456 (T): ----- -0.086 ----- ----- ----- 0.516 RESID 457 (W): ----- -0.101 ----- ----- ----- -0.391 RESID 458 (E): ----- -0.237 ----- ----- ----- -0.016 RESID 459 (K): ----- -1.858 ----- ----- ----- -0.412 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.637 ppm Count: 27 Average Difference: 0.216 +/- 0.611 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: 0.512 ppm Count: 26 Average Difference: -0.065 +/- 0.518 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 3.983 0.035 RESID 434 (E): H 8.797 8.797 8.441 0.356 RESID 435 (W): HA 5.023 5.023 4.644 0.379 RESID 435 (W): H 8.000 8.000 7.534 0.466 RESID 436 (T): HA 4.520 4.520 4.644 -0.124 RESID 436 (T): H 9.486 9.486 8.013 1.473 RESID 437 (E): HA 4.050 4.050 4.788 -0.738 RESID 437 (E): H 8.559 8.559 8.856 -0.297 RESID 438 (R): HA 4.160 4.160 4.321 -0.161 RESID 438 (R): H 8.511 8.511 8.588 -0.077 RESID 439 (K): HA 5.297 5.297 4.339 0.958 RESID 439 (K): H 7.839 7.839 8.551 -0.712 RESID 440 (T): HA 4.636 4.636 4.371 0.265 RESID 440 (T): H 9.147 9.147 7.765 1.382 RESID 441 (A): HA 3.959 3.959 4.104 -0.144 RESID 441 (A): H 9.087 9.087 8.748 0.339 RESID 442 (D): HA 4.470 4.470 4.568 -0.098 RESID 442 (D): H 7.875 7.875 8.042 -0.167 RESID 443 (G): H 7.787 7.787 7.867 -0.080 RESID 444 (K): HA 4.357 4.357 4.816 -0.459 RESID 444 (K): H 7.825 7.825 7.672 0.153 RESID 445 (T): HA 4.692 4.692 5.302 -0.610 RESID 445 (T): H 8.633 8.633 8.452 0.181 RESID 446 (Y): HA 4.375 4.375 4.252 0.123 RESID 446 (Y): H 8.522 8.522 7.646 0.875 RESID 447 (Y): HA 4.836 4.836 5.512 -0.676 RESID 447 (Y): H 8.708 8.708 8.350 0.358 RESID 448 (Y): HA 5.241 5.241 5.623 -0.382 RESID 448 (Y): H 9.124 9.124 9.051 0.073 RESID 449 (N): HA 3.941 3.941 5.205 -1.264 RESID 449 (N): H 8.082 8.082 8.049 0.033 RESID 450 (N): HA 4.037 4.037 4.651 -0.614 RESID 450 (N): H 8.371 8.371 8.929 -0.558 RESID 451 (R): HA 4.004 4.004 4.084 -0.080 RESID 451 (R): H 8.225 8.225 8.829 -0.603 RESID 452 (T): HA 3.899 3.899 4.467 -0.568 RESID 452 (T): H 7.496 7.496 7.777 -0.281 RESID 453 (A): HA 3.481 3.481 3.930 -0.449 RESID 453 (A): H 7.992 7.992 7.550 0.442 RESID 454 (E): HA 4.095 4.095 4.317 -0.222 RESID 454 (E): H 6.987 6.987 7.627 -0.640 RESID 455 (S): HA 5.803 5.803 4.612 1.191 RESID 455 (S): H 8.291 8.291 8.789 -0.498 RESID 456 (T): HA 4.529 4.529 4.739 -0.210 RESID 456 (T): H 9.158 9.158 8.824 0.334 RESID 457 (W): HA 4.723 4.723 4.732 -0.009 RESID 457 (W): H 8.316 8.316 8.587 -0.271 RESID 458 (E): HA 4.216 4.216 4.375 -0.159 RESID 458 (E): H 7.795 7.795 7.910 -0.115 RESID 459 (K): HA 2.647 2.647 4.772 -2.125 RESID 459 (K): H 8.012 8.012 8.486 -0.474 N HA C CA CB H RESID 435 (W): ----- 0.379 ----- ----- ----- 0.466 RESID 436 (T): ----- -0.124 ----- ----- ----- 1.473 RESID 437 (E): ----- -0.738 ----- ----- ----- -0.297 RESID 438 (R): ----- -0.161 ----- ----- ----- -0.077 RESID 439 (K): ----- 0.958 ----- ----- ----- -0.712 RESID 440 (T): ----- 0.265 ----- ----- ----- 1.382 RESID 441 (A): ----- -0.144 ----- ----- ----- 0.339 RESID 442 (D): ----- -0.098 ----- ----- ----- -0.167 RESID 443 (G): ----- ----- ----- ----- ----- -0.080 RESID 444 (K): ----- -0.459 ----- ----- ----- 0.153 RESID 445 (T): ----- -0.610 ----- ----- ----- 0.181 RESID 446 (Y): ----- 0.123 ----- ----- ----- 0.875 RESID 447 (Y): ----- -0.676 ----- ----- ----- 0.358 RESID 448 (Y): ----- -0.382 ----- ----- ----- 0.073 RESID 449 (N): ----- -1.264 ----- ----- ----- 0.033 RESID 450 (N): ----- -0.614 ----- ----- ----- -0.558 RESID 451 (R): ----- -0.080 ----- ----- ----- -0.603 RESID 452 (T): ----- -0.568 ----- ----- ----- -0.281 RESID 453 (A): ----- -0.449 ----- ----- ----- 0.442 RESID 454 (E): ----- -0.222 ----- ----- ----- -0.640 RESID 455 (S): ----- 1.191 ----- ----- ----- -0.498 RESID 456 (T): ----- -0.210 ----- ----- ----- 0.334 RESID 457 (W): ----- -0.009 ----- ----- ----- -0.271 RESID 458 (E): ----- -0.159 ----- ----- ----- -0.115 RESID 459 (K): ----- -2.125 ----- ----- ----- -0.474 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.657 ppm Count: 27 Average Difference: 0.226 +/- 0.629 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: 0.560 ppm Count: 26 Average Difference: -0.065 +/- 0.568 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.365 -0.347 RESID 434 (E): H 8.797 8.797 8.499 0.298 RESID 435 (W): HA 5.023 5.023 5.074 -0.051 RESID 435 (W): H 8.000 8.000 7.651 0.349 RESID 436 (T): HA 4.520 4.520 4.538 -0.018 RESID 436 (T): H 9.486 9.486 8.623 0.863 RESID 437 (E): HA 4.050 4.050 4.778 -0.728 RESID 437 (E): H 8.559 8.559 8.865 -0.306 RESID 438 (R): HA 4.160 4.160 4.367 -0.207 RESID 438 (R): H 8.511 8.511 8.456 0.055 RESID 439 (K): HA 5.297 5.297 4.305 0.992 RESID 439 (K): H 7.839 7.839 8.575 -0.736 RESID 440 (T): HA 4.636 4.636 4.457 0.179 RESID 440 (T): H 9.147 9.147 7.987 1.160 RESID 441 (A): HA 3.959 3.959 4.247 -0.288 RESID 441 (A): H 9.087 9.087 8.595 0.492 RESID 442 (D): HA 4.470 4.470 4.597 -0.127 RESID 442 (D): H 7.875 7.875 7.987 -0.112 RESID 443 (G): H 7.787 7.787 7.780 0.007 RESID 444 (K): HA 4.357 4.357 4.748 -0.391 RESID 444 (K): H 7.825 7.825 7.635 0.190 RESID 445 (T): HA 4.692 4.692 5.210 -0.518 RESID 445 (T): H 8.633 8.633 8.444 0.189 RESID 446 (Y): HA 4.375 4.375 4.230 0.145 RESID 446 (Y): H 8.522 8.522 7.919 0.603 RESID 447 (Y): HA 4.836 4.836 5.422 -0.586 RESID 447 (Y): H 8.708 8.708 8.056 0.652 RESID 448 (Y): HA 5.241 5.241 4.656 0.585 RESID 448 (Y): H 9.124 9.124 9.295 -0.171 RESID 449 (N): HA 3.941 3.941 4.941 -1.000 RESID 449 (N): H 8.082 8.082 8.596 -0.514 RESID 450 (N): HA 4.037 4.037 4.822 -0.785 RESID 450 (N): H 8.371 8.371 8.421 -0.050 RESID 451 (R): HA 4.004 4.004 4.209 -0.205 RESID 451 (R): H 8.225 8.225 8.404 -0.179 RESID 452 (T): HA 3.899 3.899 4.427 -0.528 RESID 452 (T): H 7.496 7.496 8.584 -1.088 RESID 453 (A): HA 3.481 3.481 4.144 -0.663 RESID 453 (A): H 7.992 7.992 8.040 -0.048 RESID 454 (E): HA 4.095 4.095 4.552 -0.457 RESID 454 (E): H 6.987 6.987 7.927 -0.940 RESID 455 (S): HA 5.803 5.803 4.211 1.592 RESID 455 (S): H 8.291 8.291 8.604 -0.313 RESID 456 (T): HA 4.529 4.529 4.546 -0.017 RESID 456 (T): H 9.158 9.158 8.610 0.548 RESID 457 (W): HA 4.723 4.723 4.713 0.010 RESID 457 (W): H 8.316 8.316 8.266 0.050 RESID 458 (E): HA 4.216 4.216 4.432 -0.216 RESID 458 (E): H 7.795 7.795 7.817 -0.022 RESID 459 (K): HA 2.647 2.647 4.488 -1.841 RESID 459 (K): H 8.012 8.012 8.433 -0.421 N HA C CA CB H RESID 435 (W): ----- -0.051 ----- ----- ----- 0.349 RESID 436 (T): ----- -0.018 ----- ----- ----- 0.863 RESID 437 (E): ----- -0.728 ----- ----- ----- -0.306 RESID 438 (R): ----- -0.207 ----- ----- ----- 0.055 RESID 439 (K): ----- 0.992 ----- ----- ----- -0.736 RESID 440 (T): ----- 0.179 ----- ----- ----- 1.160 RESID 441 (A): ----- -0.288 ----- ----- ----- 0.492 RESID 442 (D): ----- -0.127 ----- ----- ----- -0.112 RESID 443 (G): ----- ----- ----- ----- ----- 0.007 RESID 444 (K): ----- -0.391 ----- ----- ----- 0.190 RESID 445 (T): ----- -0.518 ----- ----- ----- 0.189 RESID 446 (Y): ----- 0.145 ----- ----- ----- 0.603 RESID 447 (Y): ----- -0.586 ----- ----- ----- 0.652 RESID 448 (Y): ----- 0.585 ----- ----- ----- -0.171 RESID 449 (N): ----- -1.000 ----- ----- ----- -0.514 RESID 450 (N): ----- -0.785 ----- ----- ----- -0.050 RESID 451 (R): ----- -0.205 ----- ----- ----- -0.179 RESID 452 (T): ----- -0.528 ----- ----- ----- -1.088 RESID 453 (A): ----- -0.663 ----- ----- ----- -0.048 RESID 454 (E): ----- -0.457 ----- ----- ----- -0.940 RESID 455 (S): ----- 1.592 ----- ----- ----- -0.313 RESID 456 (T): ----- -0.017 ----- ----- ----- 0.548 RESID 457 (W): ----- 0.010 ----- ----- ----- 0.050 RESID 458 (E): ----- -0.216 ----- ----- ----- -0.022 RESID 459 (K): ----- -1.841 ----- ----- ----- -0.421 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.656 ppm Count: 27 Average Difference: 0.201 +/- 0.637 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: 26 Average Difference: -0.021 +/- 0.530 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.228 -0.210 RESID 434 (E): H 8.797 8.797 8.699 0.098 RESID 435 (W): HA 5.023 5.023 4.764 0.259 RESID 435 (W): H 8.000 8.000 7.813 0.187 RESID 436 (T): HA 4.520 4.520 4.577 -0.057 RESID 436 (T): H 9.486 9.486 8.373 1.113 RESID 437 (E): HA 4.050 4.050 4.758 -0.708 RESID 437 (E): H 8.559 8.559 9.042 -0.483 RESID 438 (R): HA 4.160 4.160 4.368 -0.208 RESID 438 (R): H 8.511 8.511 8.578 -0.067 RESID 439 (K): HA 5.297 5.297 4.362 0.935 RESID 439 (K): H 7.839 7.839 8.509 -0.670 RESID 440 (T): HA 4.636 4.636 4.401 0.235 RESID 440 (T): H 9.147 9.147 7.699 1.448 RESID 441 (A): HA 3.959 3.959 4.196 -0.237 RESID 441 (A): H 9.087 9.087 8.742 0.345 RESID 442 (D): HA 4.470 4.470 4.520 -0.050 RESID 442 (D): H 7.875 7.875 7.818 0.057 RESID 443 (G): H 7.787 7.787 8.048 -0.261 RESID 444 (K): HA 4.357 4.357 4.832 -0.475 RESID 444 (K): H 7.825 7.825 7.594 0.231 RESID 445 (T): HA 4.692 4.692 5.142 -0.450 RESID 445 (T): H 8.633 8.633 8.511 0.122 RESID 446 (Y): HA 4.375 4.375 4.209 0.166 RESID 446 (Y): H 8.522 8.522 7.558 0.964 RESID 447 (Y): HA 4.836 4.836 5.354 -0.518 RESID 447 (Y): H 8.708 8.708 8.671 0.037 RESID 448 (Y): HA 5.241 5.241 5.198 0.043 RESID 448 (Y): H 9.124 9.124 9.009 0.115 RESID 449 (N): HA 3.941 3.941 5.043 -1.102 RESID 449 (N): H 8.082 8.082 7.965 0.117 RESID 450 (N): HA 4.037 4.037 4.680 -0.643 RESID 450 (N): H 8.371 8.371 8.937 -0.566 RESID 451 (R): HA 4.004 4.004 4.169 -0.165 RESID 451 (R): H 8.225 8.225 8.827 -0.602 RESID 452 (T): HA 3.899 3.899 4.486 -0.587 RESID 452 (T): H 7.496 7.496 7.414 0.082 RESID 453 (A): HA 3.481 3.481 4.049 -0.568 RESID 453 (A): H 7.992 7.992 8.002 -0.010 RESID 454 (E): HA 4.095 4.095 4.479 -0.384 RESID 454 (E): H 6.987 6.987 7.399 -0.412 RESID 455 (S): HA 5.803 5.803 4.524 1.279 RESID 455 (S): H 8.291 8.291 8.357 -0.066 RESID 456 (T): HA 4.529 4.529 4.516 0.013 RESID 456 (T): H 9.158 9.158 8.551 0.607 RESID 457 (W): HA 4.723 4.723 4.735 -0.012 RESID 457 (W): H 8.316 8.316 8.765 -0.449 RESID 458 (E): HA 4.216 4.216 4.272 -0.056 RESID 458 (E): H 7.795 7.795 8.065 -0.270 RESID 459 (K): HA 2.647 2.647 4.590 -1.943 RESID 459 (K): H 8.012 8.012 8.367 -0.355 N HA C CA CB H RESID 435 (W): ----- 0.259 ----- ----- ----- 0.187 RESID 436 (T): ----- -0.057 ----- ----- ----- 1.113 RESID 437 (E): ----- -0.708 ----- ----- ----- -0.483 RESID 438 (R): ----- -0.208 ----- ----- ----- -0.067 RESID 439 (K): ----- 0.935 ----- ----- ----- -0.670 RESID 440 (T): ----- 0.235 ----- ----- ----- 1.448 RESID 441 (A): ----- -0.237 ----- ----- ----- 0.345 RESID 442 (D): ----- -0.050 ----- ----- ----- 0.057 RESID 443 (G): ----- ----- ----- ----- ----- -0.261 RESID 444 (K): ----- -0.475 ----- ----- ----- 0.231 RESID 445 (T): ----- -0.450 ----- ----- ----- 0.122 RESID 446 (Y): ----- 0.166 ----- ----- ----- 0.964 RESID 447 (Y): ----- -0.518 ----- ----- ----- 0.037 RESID 448 (Y): ----- 0.043 ----- ----- ----- 0.115 RESID 449 (N): ----- -1.102 ----- ----- ----- 0.117 RESID 450 (N): ----- -0.643 ----- ----- ----- -0.566 RESID 451 (R): ----- -0.165 ----- ----- ----- -0.602 RESID 452 (T): ----- -0.587 ----- ----- ----- 0.082 RESID 453 (A): ----- -0.568 ----- ----- ----- -0.010 RESID 454 (E): ----- -0.384 ----- ----- ----- -0.412 RESID 455 (S): ----- 1.279 ----- ----- ----- -0.066 RESID 456 (T): ----- 0.013 ----- ----- ----- 0.607 RESID 457 (W): ----- -0.012 ----- ----- ----- -0.449 RESID 458 (E): ----- -0.056 ----- ----- ----- -0.270 RESID 459 (K): ----- -1.943 ----- ----- ----- -0.355 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.621 ppm Count: 27 Average Difference: 0.195 +/- 0.601 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: 0.516 ppm Count: 26 Average Difference: -0.050 +/- 0.523 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.232 -0.214 RESID 434 (E): H 8.797 8.797 8.410 0.387 RESID 435 (W): HA 5.023 5.023 4.939 0.084 RESID 435 (W): H 8.000 8.000 7.199 0.801 RESID 436 (T): HA 4.520 4.520 4.530 -0.010 RESID 436 (T): H 9.486 9.486 8.060 1.426 RESID 437 (E): HA 4.050 4.050 4.115 -0.065 RESID 437 (E): H 8.559 8.559 8.645 -0.086 RESID 438 (R): HA 4.160 4.160 4.191 -0.031 RESID 438 (R): H 8.511 8.511 8.486 0.025 RESID 439 (K): HA 5.297 5.297 4.233 1.064 RESID 439 (K): H 7.839 7.839 8.415 -0.576 RESID 440 (T): HA 4.636 4.636 4.526 0.110 RESID 440 (T): H 9.147 9.147 8.207 0.940 RESID 441 (A): HA 3.959 3.959 4.160 -0.201 RESID 441 (A): H 9.087 9.087 8.643 0.444 RESID 442 (D): HA 4.470 4.470 4.523 -0.053 RESID 442 (D): H 7.875 7.875 8.098 -0.223 RESID 443 (G): H 7.787 7.787 7.976 -0.189 RESID 444 (K): HA 4.357 4.357 4.843 -0.486 RESID 444 (K): H 7.825 7.825 7.650 0.175 RESID 445 (T): HA 4.692 4.692 5.184 -0.492 RESID 445 (T): H 8.633 8.633 8.654 -0.021 RESID 446 (Y): HA 4.375 4.375 4.646 -0.271 RESID 446 (Y): H 8.522 8.522 7.529 0.993 RESID 447 (Y): HA 4.836 4.836 5.201 -0.365 RESID 447 (Y): H 8.708 8.708 9.232 -0.524 RESID 448 (Y): HA 5.241 5.241 5.117 0.124 RESID 448 (Y): H 9.124 9.124 9.174 -0.050 RESID 449 (N): HA 3.941 3.941 5.113 -1.172 RESID 449 (N): H 8.082 8.082 8.487 -0.405 RESID 450 (N): HA 4.037 4.037 4.670 -0.633 RESID 450 (N): H 8.371 8.371 8.307 0.064 RESID 451 (R): HA 4.004 4.004 4.129 -0.125 RESID 451 (R): H 8.225 8.225 8.471 -0.246 RESID 452 (T): HA 3.899 3.899 4.442 -0.543 RESID 452 (T): H 7.496 7.496 7.512 -0.016 RESID 453 (A): HA 3.481 3.481 3.999 -0.518 RESID 453 (A): H 7.992 7.992 7.827 0.165 RESID 454 (E): HA 4.095 4.095 4.431 -0.336 RESID 454 (E): H 6.987 6.987 7.497 -0.510 RESID 455 (S): HA 5.803 5.803 4.700 1.103 RESID 455 (S): H 8.291 8.291 8.570 -0.279 RESID 456 (T): HA 4.529 4.529 4.482 0.047 RESID 456 (T): H 9.158 9.158 8.924 0.234 RESID 457 (W): HA 4.723 4.723 4.916 -0.193 RESID 457 (W): H 8.316 8.316 8.553 -0.237 RESID 458 (E): HA 4.216 4.216 4.444 -0.228 RESID 458 (E): H 7.795 7.795 7.671 0.124 RESID 459 (K): HA 2.647 2.647 3.891 -1.244 RESID 459 (K): H 8.012 8.012 8.389 -0.377 N HA C CA CB H RESID 435 (W): ----- 0.084 ----- ----- ----- 0.801 RESID 436 (T): ----- -0.010 ----- ----- ----- 1.426 RESID 437 (E): ----- -0.065 ----- ----- ----- -0.086 RESID 438 (R): ----- -0.031 ----- ----- ----- 0.025 RESID 439 (K): ----- 1.064 ----- ----- ----- -0.576 RESID 440 (T): ----- 0.110 ----- ----- ----- 0.940 RESID 441 (A): ----- -0.201 ----- ----- ----- 0.444 RESID 442 (D): ----- -0.053 ----- ----- ----- -0.223 RESID 443 (G): ----- ----- ----- ----- ----- -0.189 RESID 444 (K): ----- -0.486 ----- ----- ----- 0.175 RESID 445 (T): ----- -0.492 ----- ----- ----- -0.021 RESID 446 (Y): ----- -0.271 ----- ----- ----- 0.993 RESID 447 (Y): ----- -0.365 ----- ----- ----- -0.524 RESID 448 (Y): ----- 0.124 ----- ----- ----- -0.050 RESID 449 (N): ----- -1.172 ----- ----- ----- -0.405 RESID 450 (N): ----- -0.633 ----- ----- ----- 0.064 RESID 451 (R): ----- -0.125 ----- ----- ----- -0.246 RESID 452 (T): ----- -0.543 ----- ----- ----- -0.016 RESID 453 (A): ----- -0.518 ----- ----- ----- 0.165 RESID 454 (E): ----- -0.336 ----- ----- ----- -0.510 RESID 455 (S): ----- 1.103 ----- ----- ----- -0.279 RESID 456 (T): ----- 0.047 ----- ----- ----- 0.234 RESID 457 (W): ----- -0.193 ----- ----- ----- -0.237 RESID 458 (E): ----- -0.228 ----- ----- ----- 0.124 RESID 459 (K): ----- -1.244 ----- ----- ----- -0.377 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.524 ppm Count: 27 Average Difference: 0.171 +/- 0.504 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: 0.500 ppm Count: 26 Average Difference: -0.078 +/- 0.503 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.090 -0.072 RESID 434 (E): H 8.797 8.797 8.472 0.325 RESID 435 (W): HA 5.023 5.023 4.764 0.259 RESID 435 (W): H 8.000 8.000 7.608 0.392 RESID 436 (T): HA 4.520 4.520 4.641 -0.121 RESID 436 (T): H 9.486 9.486 8.290 1.196 RESID 437 (E): HA 4.050 4.050 4.759 -0.709 RESID 437 (E): H 8.559 8.559 8.966 -0.407 RESID 438 (R): HA 4.160 4.160 4.336 -0.176 RESID 438 (R): H 8.511 8.511 8.511 0.000 RESID 439 (K): HA 5.297 5.297 4.326 0.971 RESID 439 (K): H 7.839 7.839 8.522 -0.683 RESID 440 (T): HA 4.636 4.636 4.388 0.248 RESID 440 (T): H 9.147 9.147 7.907 1.240 RESID 441 (A): HA 3.959 3.959 4.106 -0.147 RESID 441 (A): H 9.087 9.087 8.745 0.342 RESID 442 (D): HA 4.470 4.470 4.560 -0.090 RESID 442 (D): H 7.875 7.875 7.979 -0.104 RESID 443 (G): H 7.787 7.787 7.931 -0.144 RESID 444 (K): HA 4.357 4.357 4.895 -0.538 RESID 444 (K): H 7.825 7.825 7.767 0.058 RESID 445 (T): HA 4.692 4.692 5.266 -0.574 RESID 445 (T): H 8.633 8.633 8.510 0.123 RESID 446 (Y): HA 4.375 4.375 4.145 0.230 RESID 446 (Y): H 8.522 8.522 7.533 0.989 RESID 447 (Y): HA 4.836 4.836 5.436 -0.600 RESID 447 (Y): H 8.708 8.708 8.299 0.409 RESID 448 (Y): HA 5.241 5.241 4.980 0.261 RESID 448 (Y): H 9.124 9.124 8.982 0.142 RESID 449 (N): HA 3.941 3.941 5.157 -1.216 RESID 449 (N): H 8.082 8.082 7.822 0.260 RESID 450 (N): HA 4.037 4.037 4.709 -0.672 RESID 450 (N): H 8.371 8.371 8.822 -0.451 RESID 451 (R): HA 4.004 4.004 4.225 -0.221 RESID 451 (R): H 8.225 8.225 8.112 0.113 RESID 452 (T): HA 3.899 3.899 4.415 -0.516 RESID 452 (T): H 7.496 7.496 8.026 -0.530 RESID 453 (A): HA 3.481 3.481 3.947 -0.466 RESID 453 (A): H 7.992 7.992 8.042 -0.050 RESID 454 (E): HA 4.095 4.095 4.389 -0.294 RESID 454 (E): H 6.987 6.987 7.606 -0.619 RESID 455 (S): HA 5.803 5.803 4.908 0.895 RESID 455 (S): H 8.291 8.291 8.554 -0.263 RESID 456 (T): HA 4.529 4.529 4.573 -0.044 RESID 456 (T): H 9.158 9.158 8.625 0.533 RESID 457 (W): HA 4.723 4.723 4.733 -0.010 RESID 457 (W): H 8.316 8.316 8.731 -0.415 RESID 458 (E): HA 4.216 4.216 4.497 -0.281 RESID 458 (E): H 7.795 7.795 7.921 -0.126 RESID 459 (K): HA 2.647 2.647 4.577 -1.930 RESID 459 (K): H 8.012 8.012 8.346 -0.334 N HA C CA CB H RESID 435 (W): ----- 0.259 ----- ----- ----- 0.392 RESID 436 (T): ----- -0.121 ----- ----- ----- 1.196 RESID 437 (E): ----- -0.709 ----- ----- ----- -0.407 RESID 438 (R): ----- -0.176 ----- ----- ----- 0.000 RESID 439 (K): ----- 0.971 ----- ----- ----- -0.683 RESID 440 (T): ----- 0.248 ----- ----- ----- 1.240 RESID 441 (A): ----- -0.147 ----- ----- ----- 0.342 RESID 442 (D): ----- -0.090 ----- ----- ----- -0.104 RESID 443 (G): ----- ----- ----- ----- ----- -0.144 RESID 444 (K): ----- -0.538 ----- ----- ----- 0.058 RESID 445 (T): ----- -0.574 ----- ----- ----- 0.123 RESID 446 (Y): ----- 0.230 ----- ----- ----- 0.989 RESID 447 (Y): ----- -0.600 ----- ----- ----- 0.409 RESID 448 (Y): ----- 0.261 ----- ----- ----- 0.142 RESID 449 (N): ----- -1.216 ----- ----- ----- 0.260 RESID 450 (N): ----- -0.672 ----- ----- ----- -0.451 RESID 451 (R): ----- -0.221 ----- ----- ----- 0.113 RESID 452 (T): ----- -0.516 ----- ----- ----- -0.530 RESID 453 (A): ----- -0.466 ----- ----- ----- -0.050 RESID 454 (E): ----- -0.294 ----- ----- ----- -0.619 RESID 455 (S): ----- 0.895 ----- ----- ----- -0.263 RESID 456 (T): ----- -0.044 ----- ----- ----- 0.533 RESID 457 (W): ----- -0.010 ----- ----- ----- -0.415 RESID 458 (E): ----- -0.281 ----- ----- ----- -0.126 RESID 459 (K): ----- -1.930 ----- ----- ----- -0.334 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.611 ppm Count: 27 Average Difference: 0.210 +/- 0.584 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: 0.511 ppm Count: 26 Average Difference: -0.077 +/- 0.515 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.523 -0.505 RESID 434 (E): H 8.797 8.797 8.441 0.356 RESID 435 (W): HA 5.023 5.023 4.871 0.152 RESID 435 (W): H 8.000 8.000 7.955 0.045 RESID 436 (T): HA 4.520 4.520 4.539 -0.019 RESID 436 (T): H 9.486 9.486 8.380 1.106 RESID 437 (E): HA 4.050 4.050 4.997 -0.947 RESID 437 (E): H 8.559 8.559 8.816 -0.257 RESID 438 (R): HA 4.160 4.160 4.287 -0.127 RESID 438 (R): H 8.511 8.511 8.695 -0.184 RESID 439 (K): HA 5.297 5.297 4.305 0.992 RESID 439 (K): H 7.839 7.839 8.582 -0.743 RESID 440 (T): HA 4.636 4.636 4.496 0.140 RESID 440 (T): H 9.147 9.147 8.038 1.109 RESID 441 (A): HA 3.959 3.959 4.234 -0.275 RESID 441 (A): H 9.087 9.087 8.608 0.479 RESID 442 (D): HA 4.470 4.470 4.582 -0.112 RESID 442 (D): H 7.875 7.875 8.032 -0.157 RESID 443 (G): H 7.787 7.787 7.869 -0.082 RESID 444 (K): HA 4.357 4.357 4.717 -0.360 RESID 444 (K): H 7.825 7.825 7.620 0.205 RESID 445 (T): HA 4.692 4.692 5.282 -0.590 RESID 445 (T): H 8.633 8.633 8.428 0.205 RESID 446 (Y): HA 4.375 4.375 4.379 -0.004 RESID 446 (Y): H 8.522 8.522 7.925 0.597 RESID 447 (Y): HA 4.836 4.836 5.283 -0.447 RESID 447 (Y): H 8.708 8.708 8.445 0.263 RESID 448 (Y): HA 5.241 5.241 5.038 0.203 RESID 448 (Y): H 9.124 9.124 9.402 -0.278 RESID 449 (N): HA 3.941 3.941 4.767 -0.826 RESID 449 (N): H 8.082 8.082 8.528 -0.446 RESID 450 (N): HA 4.037 4.037 4.727 -0.690 RESID 450 (N): H 8.371 8.371 8.582 -0.211 RESID 451 (R): HA 4.004 4.004 4.127 -0.123 RESID 451 (R): H 8.225 8.225 8.721 -0.496 RESID 452 (T): HA 3.899 3.899 4.398 -0.499 RESID 452 (T): H 7.496 7.496 7.755 -0.259 RESID 453 (A): HA 3.481 3.481 3.900 -0.419 RESID 453 (A): H 7.992 7.992 7.429 0.563 RESID 454 (E): HA 4.095 4.095 4.524 -0.429 RESID 454 (E): H 6.987 6.987 7.483 -0.496 RESID 455 (S): HA 5.803 5.803 4.601 1.202 RESID 455 (S): H 8.291 8.291 8.793 -0.502 RESID 456 (T): HA 4.529 4.529 4.707 -0.178 RESID 456 (T): H 9.158 9.158 8.694 0.464 RESID 457 (W): HA 4.723 4.723 4.649 0.074 RESID 457 (W): H 8.316 8.316 8.562 -0.246 RESID 458 (E): HA 4.216 4.216 4.468 -0.252 RESID 458 (E): H 7.795 7.795 7.945 -0.150 RESID 459 (K): HA 2.647 2.647 4.507 -1.860 RESID 459 (K): H 8.012 8.012 8.433 -0.421 N HA C CA CB H RESID 435 (W): ----- 0.152 ----- ----- ----- 0.045 RESID 436 (T): ----- -0.019 ----- ----- ----- 1.106 RESID 437 (E): ----- -0.947 ----- ----- ----- -0.257 RESID 438 (R): ----- -0.127 ----- ----- ----- -0.184 RESID 439 (K): ----- 0.992 ----- ----- ----- -0.743 RESID 440 (T): ----- 0.140 ----- ----- ----- 1.109 RESID 441 (A): ----- -0.275 ----- ----- ----- 0.479 RESID 442 (D): ----- -0.112 ----- ----- ----- -0.157 RESID 443 (G): ----- ----- ----- ----- ----- -0.082 RESID 444 (K): ----- -0.360 ----- ----- ----- 0.205 RESID 445 (T): ----- -0.590 ----- ----- ----- 0.205 RESID 446 (Y): ----- -0.004 ----- ----- ----- 0.597 RESID 447 (Y): ----- -0.447 ----- ----- ----- 0.263 RESID 448 (Y): ----- 0.203 ----- ----- ----- -0.278 RESID 449 (N): ----- -0.826 ----- ----- ----- -0.446 RESID 450 (N): ----- -0.690 ----- ----- ----- -0.211 RESID 451 (R): ----- -0.123 ----- ----- ----- -0.496 RESID 452 (T): ----- -0.499 ----- ----- ----- -0.259 RESID 453 (A): ----- -0.419 ----- ----- ----- 0.563 RESID 454 (E): ----- -0.429 ----- ----- ----- -0.496 RESID 455 (S): ----- 1.202 ----- ----- ----- -0.502 RESID 456 (T): ----- -0.178 ----- ----- ----- 0.464 RESID 457 (W): ----- 0.074 ----- ----- ----- -0.246 RESID 458 (E): ----- -0.252 ----- ----- ----- -0.150 RESID 459 (K): ----- -1.860 ----- ----- ----- -0.421 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.606 ppm Count: 27 Average Difference: 0.218 +/- 0.577 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 26 Average Difference: -0.018 +/- 0.487 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.368 -0.350 RESID 434 (E): H 8.797 8.797 8.019 0.778 RESID 435 (W): HA 5.023 5.023 4.760 0.263 RESID 435 (W): H 8.000 8.000 7.844 0.156 RESID 436 (T): HA 4.520 4.520 4.534 -0.014 RESID 436 (T): H 9.486 9.486 8.302 1.184 RESID 437 (E): HA 4.050 4.050 4.819 -0.769 RESID 437 (E): H 8.559 8.559 8.977 -0.418 RESID 438 (R): HA 4.160 4.160 4.304 -0.144 RESID 438 (R): H 8.511 8.511 8.619 -0.108 RESID 439 (K): HA 5.297 5.297 4.362 0.935 RESID 439 (K): H 7.839 7.839 8.460 -0.621 RESID 440 (T): HA 4.636 4.636 4.456 0.180 RESID 440 (T): H 9.147 9.147 7.876 1.271 RESID 441 (A): HA 3.959 3.959 4.246 -0.287 RESID 441 (A): H 9.087 9.087 8.815 0.272 RESID 442 (D): HA 4.470 4.470 4.531 -0.061 RESID 442 (D): H 7.875 7.875 7.707 0.168 RESID 443 (G): H 7.787 7.787 7.985 -0.198 RESID 444 (K): HA 4.357 4.357 4.772 -0.415 RESID 444 (K): H 7.825 7.825 7.624 0.201 RESID 445 (T): HA 4.692 4.692 5.231 -0.539 RESID 445 (T): H 8.633 8.633 8.476 0.157 RESID 446 (Y): HA 4.375 4.375 4.245 0.130 RESID 446 (Y): H 8.522 8.522 7.467 1.055 RESID 447 (Y): HA 4.836 4.836 5.299 -0.463 RESID 447 (Y): H 8.708 8.708 8.209 0.499 RESID 448 (Y): HA 5.241 5.241 5.664 -0.423 RESID 448 (Y): H 9.124 9.124 9.194 -0.070 RESID 449 (N): HA 3.941 3.941 5.084 -1.143 RESID 449 (N): H 8.082 8.082 7.917 0.165 RESID 450 (N): HA 4.037 4.037 4.594 -0.557 RESID 450 (N): H 8.371 8.371 8.822 -0.451 RESID 451 (R): HA 4.004 4.004 4.093 -0.089 RESID 451 (R): H 8.225 8.225 8.653 -0.428 RESID 452 (T): HA 3.899 3.899 4.452 -0.553 RESID 452 (T): H 7.496 7.496 7.597 -0.101 RESID 453 (A): HA 3.481 3.481 4.177 -0.696 RESID 453 (A): H 7.992 7.992 7.825 0.167 RESID 454 (E): HA 4.095 4.095 4.556 -0.461 RESID 454 (E): H 6.987 6.987 7.627 -0.640 RESID 455 (S): HA 5.803 5.803 4.251 1.552 RESID 455 (S): H 8.291 8.291 8.558 -0.267 RESID 456 (T): HA 4.529 4.529 4.454 0.075 RESID 456 (T): H 9.158 9.158 8.647 0.511 RESID 457 (W): HA 4.723 4.723 4.765 -0.042 RESID 457 (W): H 8.316 8.316 8.485 -0.169 RESID 458 (E): HA 4.216 4.216 4.482 -0.266 RESID 458 (E): H 7.795 7.795 7.802 -0.007 RESID 459 (K): HA 2.647 2.647 4.662 -2.015 RESID 459 (K): H 8.012 8.012 8.530 -0.518 N HA C CA CB H RESID 435 (W): ----- 0.263 ----- ----- ----- 0.156 RESID 436 (T): ----- -0.014 ----- ----- ----- 1.184 RESID 437 (E): ----- -0.769 ----- ----- ----- -0.418 RESID 438 (R): ----- -0.144 ----- ----- ----- -0.108 RESID 439 (K): ----- 0.935 ----- ----- ----- -0.621 RESID 440 (T): ----- 0.180 ----- ----- ----- 1.271 RESID 441 (A): ----- -0.287 ----- ----- ----- 0.272 RESID 442 (D): ----- -0.061 ----- ----- ----- 0.168 RESID 443 (G): ----- ----- ----- ----- ----- -0.198 RESID 444 (K): ----- -0.415 ----- ----- ----- 0.201 RESID 445 (T): ----- -0.539 ----- ----- ----- 0.157 RESID 446 (Y): ----- 0.130 ----- ----- ----- 1.055 RESID 447 (Y): ----- -0.463 ----- ----- ----- 0.499 RESID 448 (Y): ----- -0.423 ----- ----- ----- -0.070 RESID 449 (N): ----- -1.143 ----- ----- ----- 0.165 RESID 450 (N): ----- -0.557 ----- ----- ----- -0.451 RESID 451 (R): ----- -0.089 ----- ----- ----- -0.428 RESID 452 (T): ----- -0.553 ----- ----- ----- -0.101 RESID 453 (A): ----- -0.696 ----- ----- ----- 0.167 RESID 454 (E): ----- -0.461 ----- ----- ----- -0.640 RESID 455 (S): ----- 1.552 ----- ----- ----- -0.267 RESID 456 (T): ----- 0.075 ----- ----- ----- 0.511 RESID 457 (W): ----- -0.042 ----- ----- ----- -0.169 RESID 458 (E): ----- -0.266 ----- ----- ----- -0.007 RESID 459 (K): ----- -2.015 ----- ----- ----- -0.518 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.666 ppm Count: 27 Average Difference: 0.226 +/- 0.639 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: 0.529 ppm Count: 26 Average Difference: -0.100 +/- 0.530 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.277 -0.259 RESID 434 (E): H 8.797 8.797 8.115 0.682 RESID 435 (W): HA 5.023 5.023 4.832 0.191 RESID 435 (W): H 8.000 8.000 7.560 0.440 RESID 436 (T): HA 4.520 4.520 4.404 0.116 RESID 436 (T): H 9.486 9.486 8.209 1.277 RESID 437 (E): HA 4.050 4.050 4.623 -0.573 RESID 437 (E): H 8.559 8.559 8.742 -0.183 RESID 438 (R): HA 4.160 4.160 4.265 -0.105 RESID 438 (R): H 8.511 8.511 8.697 -0.186 RESID 439 (K): HA 5.297 5.297 4.254 1.043 RESID 439 (K): H 7.839 7.839 8.429 -0.590 RESID 440 (T): HA 4.636 4.636 4.455 0.181 RESID 440 (T): H 9.147 9.147 8.023 1.124 RESID 441 (A): HA 3.959 3.959 4.194 -0.235 RESID 441 (A): H 9.087 9.087 8.609 0.478 RESID 442 (D): HA 4.470 4.470 4.537 -0.067 RESID 442 (D): H 7.875 7.875 8.058 -0.183 RESID 443 (G): H 7.787 7.787 7.912 -0.125 RESID 444 (K): HA 4.357 4.357 4.812 -0.455 RESID 444 (K): H 7.825 7.825 7.596 0.229 RESID 445 (T): HA 4.692 4.692 5.248 -0.556 RESID 445 (T): H 8.633 8.633 8.495 0.138 RESID 446 (Y): HA 4.375 4.375 4.435 -0.060 RESID 446 (Y): H 8.522 8.522 7.821 0.701 RESID 447 (Y): HA 4.836 4.836 5.420 -0.584 RESID 447 (Y): H 8.708 8.708 8.940 -0.232 RESID 448 (Y): HA 5.241 5.241 5.096 0.145 RESID 448 (Y): H 9.124 9.124 9.178 -0.054 RESID 449 (N): HA 3.941 3.941 4.874 -0.933 RESID 449 (N): H 8.082 8.082 8.416 -0.334 RESID 450 (N): HA 4.037 4.037 4.636 -0.599 RESID 450 (N): H 8.371 8.371 8.495 -0.124 RESID 451 (R): HA 4.004 4.004 4.086 -0.082 RESID 451 (R): H 8.225 8.225 8.449 -0.224 RESID 452 (T): HA 3.899 3.899 4.426 -0.527 RESID 452 (T): H 7.496 7.496 7.557 -0.061 RESID 453 (A): HA 3.481 3.481 3.897 -0.416 RESID 453 (A): H 7.992 7.992 7.690 0.302 RESID 454 (E): HA 4.095 4.095 4.513 -0.418 RESID 454 (E): H 6.987 6.987 7.403 -0.416 RESID 455 (S): HA 5.803 5.803 4.476 1.327 RESID 455 (S): H 8.291 8.291 8.639 -0.348 RESID 456 (T): HA 4.529 4.529 4.500 0.029 RESID 456 (T): H 9.158 9.158 8.501 0.657 RESID 457 (W): HA 4.723 4.723 4.822 -0.099 RESID 457 (W): H 8.316 8.316 8.621 -0.305 RESID 458 (E): HA 4.216 4.216 4.403 -0.187 RESID 458 (E): H 7.795 7.795 7.743 0.052 RESID 459 (K): HA 2.647 2.647 4.380 -1.733 RESID 459 (K): H 8.012 8.012 8.342 -0.330 N HA C CA CB H RESID 435 (W): ----- 0.191 ----- ----- ----- 0.440 RESID 436 (T): ----- 0.116 ----- ----- ----- 1.277 RESID 437 (E): ----- -0.573 ----- ----- ----- -0.183 RESID 438 (R): ----- -0.105 ----- ----- ----- -0.186 RESID 439 (K): ----- 1.043 ----- ----- ----- -0.590 RESID 440 (T): ----- 0.181 ----- ----- ----- 1.124 RESID 441 (A): ----- -0.235 ----- ----- ----- 0.478 RESID 442 (D): ----- -0.067 ----- ----- ----- -0.183 RESID 443 (G): ----- ----- ----- ----- ----- -0.125 RESID 444 (K): ----- -0.455 ----- ----- ----- 0.229 RESID 445 (T): ----- -0.556 ----- ----- ----- 0.138 RESID 446 (Y): ----- -0.060 ----- ----- ----- 0.701 RESID 447 (Y): ----- -0.584 ----- ----- ----- -0.232 RESID 448 (Y): ----- 0.145 ----- ----- ----- -0.054 RESID 449 (N): ----- -0.933 ----- ----- ----- -0.334 RESID 450 (N): ----- -0.599 ----- ----- ----- -0.124 RESID 451 (R): ----- -0.082 ----- ----- ----- -0.224 RESID 452 (T): ----- -0.527 ----- ----- ----- -0.061 RESID 453 (A): ----- -0.416 ----- ----- ----- 0.302 RESID 454 (E): ----- -0.418 ----- ----- ----- -0.416 RESID 455 (S): ----- 1.327 ----- ----- ----- -0.348 RESID 456 (T): ----- 0.029 ----- ----- ----- 0.657 RESID 457 (W): ----- -0.099 ----- ----- ----- -0.305 RESID 458 (E): ----- -0.187 ----- ----- ----- 0.052 RESID 459 (K): ----- -1.733 ----- ----- ----- -0.330 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.588 ppm Count: 27 Average Difference: 0.174 +/- 0.573 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: 0.483 ppm Count: 26 Average Difference: -0.092 +/- 0.484 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.037 -0.019 RESID 434 (E): H 8.797 8.797 8.234 0.563 RESID 435 (W): HA 5.023 5.023 4.847 0.176 RESID 435 (W): H 8.000 8.000 7.596 0.404 RESID 436 (T): HA 4.520 4.520 4.715 -0.195 RESID 436 (T): H 9.486 9.486 8.524 0.962 RESID 437 (E): HA 4.050 4.050 4.722 -0.672 RESID 437 (E): H 8.559 8.559 8.960 -0.401 RESID 438 (R): HA 4.160 4.160 4.252 -0.092 RESID 438 (R): H 8.511 8.511 8.609 -0.098 RESID 439 (K): HA 5.297 5.297 4.328 0.969 RESID 439 (K): H 7.839 7.839 8.391 -0.552 RESID 440 (T): HA 4.636 4.636 4.377 0.259 RESID 440 (T): H 9.147 9.147 7.933 1.214 RESID 441 (A): HA 3.959 3.959 4.124 -0.165 RESID 441 (A): H 9.087 9.087 8.660 0.427 RESID 442 (D): HA 4.470 4.470 4.569 -0.099 RESID 442 (D): H 7.875 7.875 7.873 0.002 RESID 443 (G): H 7.787 7.787 8.085 -0.298 RESID 444 (K): HA 4.357 4.357 4.785 -0.428 RESID 444 (K): H 7.825 7.825 7.638 0.187 RESID 445 (T): HA 4.692 4.692 5.313 -0.621 RESID 445 (T): H 8.633 8.633 8.343 0.290 RESID 446 (Y): HA 4.375 4.375 4.173 0.202 RESID 446 (Y): H 8.522 8.522 7.845 0.677 RESID 447 (Y): HA 4.836 4.836 5.440 -0.604 RESID 447 (Y): H 8.708 8.708 8.236 0.472 RESID 448 (Y): HA 5.241 5.241 4.689 0.552 RESID 448 (Y): H 9.124 9.124 9.267 -0.143 RESID 449 (N): HA 3.941 3.941 5.110 -1.169 RESID 449 (N): H 8.082 8.082 8.590 -0.508 RESID 450 (N): HA 4.037 4.037 4.759 -0.722 RESID 450 (N): H 8.371 8.371 8.848 -0.477 RESID 451 (R): HA 4.004 4.004 4.422 -0.418 RESID 451 (R): H 8.225 8.225 8.525 -0.300 RESID 452 (T): HA 3.899 3.899 4.454 -0.555 RESID 452 (T): H 7.496 7.496 7.961 -0.465 RESID 453 (A): HA 3.481 3.481 4.039 -0.558 RESID 453 (A): H 7.992 7.992 7.803 0.189 RESID 454 (E): HA 4.095 4.095 4.579 -0.484 RESID 454 (E): H 6.987 6.987 7.619 -0.632 RESID 455 (S): HA 5.803 5.803 4.529 1.274 RESID 455 (S): H 8.291 8.291 8.569 -0.278 RESID 456 (T): HA 4.529 4.529 4.646 -0.117 RESID 456 (T): H 9.158 9.158 8.613 0.545 RESID 457 (W): HA 4.723 4.723 4.852 -0.129 RESID 457 (W): H 8.316 8.316 8.720 -0.404 RESID 458 (E): HA 4.216 4.216 4.479 -0.263 RESID 458 (E): H 7.795 7.795 7.660 0.135 RESID 459 (K): HA 2.647 2.647 4.413 -1.766 RESID 459 (K): H 8.012 8.012 8.429 -0.417 N HA C CA CB H RESID 435 (W): ----- 0.176 ----- ----- ----- 0.404 RESID 436 (T): ----- -0.195 ----- ----- ----- 0.962 RESID 437 (E): ----- -0.672 ----- ----- ----- -0.401 RESID 438 (R): ----- -0.092 ----- ----- ----- -0.098 RESID 439 (K): ----- 0.969 ----- ----- ----- -0.552 RESID 440 (T): ----- 0.259 ----- ----- ----- 1.214 RESID 441 (A): ----- -0.165 ----- ----- ----- 0.427 RESID 442 (D): ----- -0.099 ----- ----- ----- 0.002 RESID 443 (G): ----- ----- ----- ----- ----- -0.298 RESID 444 (K): ----- -0.428 ----- ----- ----- 0.187 RESID 445 (T): ----- -0.621 ----- ----- ----- 0.290 RESID 446 (Y): ----- 0.202 ----- ----- ----- 0.677 RESID 447 (Y): ----- -0.604 ----- ----- ----- 0.472 RESID 448 (Y): ----- 0.552 ----- ----- ----- -0.143 RESID 449 (N): ----- -1.169 ----- ----- ----- -0.508 RESID 450 (N): ----- -0.722 ----- ----- ----- -0.477 RESID 451 (R): ----- -0.418 ----- ----- ----- -0.300 RESID 452 (T): ----- -0.555 ----- ----- ----- -0.465 RESID 453 (A): ----- -0.558 ----- ----- ----- 0.189 RESID 454 (E): ----- -0.484 ----- ----- ----- -0.632 RESID 455 (S): ----- 1.274 ----- ----- ----- -0.278 RESID 456 (T): ----- -0.117 ----- ----- ----- 0.545 RESID 457 (W): ----- -0.129 ----- ----- ----- -0.404 RESID 458 (E): ----- -0.263 ----- ----- ----- 0.135 RESID 459 (K): ----- -1.766 ----- ----- ----- -0.417 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.631 ppm Count: 27 Average Difference: 0.203 +/- 0.609 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: 0.496 ppm Count: 26 Average Difference: -0.042 +/- 0.504 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.511 -0.493 RESID 434 (E): H 8.797 8.797 8.362 0.435 RESID 435 (W): HA 5.023 5.023 4.810 0.213 RESID 435 (W): H 8.000 8.000 7.469 0.531 RESID 436 (T): HA 4.520 4.520 4.478 0.042 RESID 436 (T): H 9.486 9.486 8.372 1.114 RESID 437 (E): HA 4.050 4.050 4.774 -0.724 RESID 437 (E): H 8.559 8.559 9.012 -0.453 RESID 438 (R): HA 4.160 4.160 4.170 -0.010 RESID 438 (R): H 8.511 8.511 8.676 -0.165 RESID 439 (K): HA 5.297 5.297 4.573 0.724 RESID 439 (K): H 7.839 7.839 7.873 -0.034 RESID 440 (T): HA 4.636 4.636 4.504 0.132 RESID 440 (T): H 9.147 9.147 8.222 0.925 RESID 441 (A): HA 3.959 3.959 4.108 -0.149 RESID 441 (A): H 9.087 9.087 8.623 0.464 RESID 442 (D): HA 4.470 4.470 4.514 -0.044 RESID 442 (D): H 7.875 7.875 8.123 -0.248 RESID 443 (G): H 7.787 7.787 8.122 -0.335 RESID 444 (K): HA 4.357 4.357 4.778 -0.421 RESID 444 (K): H 7.825 7.825 7.618 0.207 RESID 445 (T): HA 4.692 4.692 5.056 -0.364 RESID 445 (T): H 8.633 8.633 8.559 0.074 RESID 446 (Y): HA 4.375 4.375 4.191 0.184 RESID 446 (Y): H 8.522 8.522 7.456 1.066 RESID 447 (Y): HA 4.836 4.836 5.443 -0.607 RESID 447 (Y): H 8.708 8.708 8.230 0.478 RESID 448 (Y): HA 5.241 5.241 4.879 0.362 RESID 448 (Y): H 9.124 9.124 9.199 -0.075 RESID 449 (N): HA 3.941 3.941 5.467 -1.526 RESID 449 (N): H 8.082 8.082 8.803 -0.721 RESID 450 (N): HA 4.037 4.037 4.742 -0.705 RESID 450 (N): H 8.371 8.371 8.627 -0.256 RESID 451 (R): HA 4.004 4.004 4.094 -0.090 RESID 451 (R): H 8.225 8.225 8.805 -0.580 RESID 452 (T): HA 3.899 3.899 4.462 -0.563 RESID 452 (T): H 7.496 7.496 7.962 -0.466 RESID 453 (A): HA 3.481 3.481 4.250 -0.769 RESID 453 (A): H 7.992 7.992 8.006 -0.014 RESID 454 (E): HA 4.095 4.095 4.496 -0.401 RESID 454 (E): H 6.987 6.987 7.615 -0.628 RESID 455 (S): HA 5.803 5.803 4.243 1.560 RESID 455 (S): H 8.291 8.291 8.492 -0.201 RESID 456 (T): HA 4.529 4.529 4.616 -0.087 RESID 456 (T): H 9.158 9.158 8.655 0.503 RESID 457 (W): HA 4.723 4.723 4.634 0.089 RESID 457 (W): H 8.316 8.316 8.613 -0.297 RESID 458 (E): HA 4.216 4.216 4.402 -0.186 RESID 458 (E): H 7.795 7.795 7.940 -0.145 RESID 459 (K): HA 2.647 2.647 4.738 -2.091 RESID 459 (K): H 8.012 8.012 8.491 -0.479 N HA C CA CB H RESID 435 (W): ----- 0.213 ----- ----- ----- 0.531 RESID 436 (T): ----- 0.042 ----- ----- ----- 1.114 RESID 437 (E): ----- -0.724 ----- ----- ----- -0.453 RESID 438 (R): ----- -0.010 ----- ----- ----- -0.165 RESID 439 (K): ----- 0.724 ----- ----- ----- -0.034 RESID 440 (T): ----- 0.132 ----- ----- ----- 0.925 RESID 441 (A): ----- -0.149 ----- ----- ----- 0.464 RESID 442 (D): ----- -0.044 ----- ----- ----- -0.248 RESID 443 (G): ----- ----- ----- ----- ----- -0.335 RESID 444 (K): ----- -0.421 ----- ----- ----- 0.207 RESID 445 (T): ----- -0.364 ----- ----- ----- 0.074 RESID 446 (Y): ----- 0.184 ----- ----- ----- 1.066 RESID 447 (Y): ----- -0.607 ----- ----- ----- 0.478 RESID 448 (Y): ----- 0.362 ----- ----- ----- -0.075 RESID 449 (N): ----- -1.526 ----- ----- ----- -0.721 RESID 450 (N): ----- -0.705 ----- ----- ----- -0.256 RESID 451 (R): ----- -0.090 ----- ----- ----- -0.580 RESID 452 (T): ----- -0.563 ----- ----- ----- -0.466 RESID 453 (A): ----- -0.769 ----- ----- ----- -0.014 RESID 454 (E): ----- -0.401 ----- ----- ----- -0.628 RESID 455 (S): ----- 1.560 ----- ----- ----- -0.201 RESID 456 (T): ----- -0.087 ----- ----- ----- 0.503 RESID 457 (W): ----- 0.089 ----- ----- ----- -0.297 RESID 458 (E): ----- -0.186 ----- ----- ----- -0.145 RESID 459 (K): ----- -2.091 ----- ----- ----- -0.479 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.697 ppm Count: 27 Average Difference: 0.218 +/- 0.675 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: 0.511 ppm Count: 26 Average Difference: -0.027 +/- 0.520 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.051 -0.033 RESID 434 (E): H 8.797 8.797 8.159 0.638 RESID 435 (W): HA 5.023 5.023 4.932 0.091 RESID 435 (W): H 8.000 8.000 7.392 0.608 RESID 436 (T): HA 4.520 4.520 4.574 -0.054 RESID 436 (T): H 9.486 9.486 8.548 0.938 RESID 437 (E): HA 4.050 4.050 4.745 -0.695 RESID 437 (E): H 8.559 8.559 9.026 -0.467 RESID 438 (R): HA 4.160 4.160 4.258 -0.098 RESID 438 (R): H 8.511 8.511 8.484 0.027 RESID 439 (K): HA 5.297 5.297 4.441 0.856 RESID 439 (K): H 7.839 7.839 8.279 -0.440 RESID 440 (T): HA 4.636 4.636 4.494 0.142 RESID 440 (T): H 9.147 9.147 8.170 0.977 RESID 441 (A): HA 3.959 3.959 4.166 -0.207 RESID 441 (A): H 9.087 9.087 8.601 0.486 RESID 442 (D): HA 4.470 4.470 4.556 -0.087 RESID 442 (D): H 7.875 7.875 7.979 -0.104 RESID 443 (G): H 7.787 7.787 8.016 -0.229 RESID 444 (K): HA 4.357 4.357 4.758 -0.401 RESID 444 (K): H 7.825 7.825 7.560 0.265 RESID 445 (T): HA 4.692 4.692 4.969 -0.277 RESID 445 (T): H 8.633 8.633 8.520 0.113 RESID 446 (Y): HA 4.375 4.375 4.228 0.147 RESID 446 (Y): H 8.522 8.522 7.520 1.002 RESID 447 (Y): HA 4.836 4.836 5.493 -0.657 RESID 447 (Y): H 8.708 8.708 8.195 0.513 RESID 448 (Y): HA 5.241 5.241 4.948 0.293 RESID 448 (Y): H 9.124 9.124 9.058 0.066 RESID 449 (N): HA 3.941 3.941 5.314 -1.373 RESID 449 (N): H 8.082 8.082 8.448 -0.366 RESID 450 (N): HA 4.037 4.037 4.694 -0.657 RESID 450 (N): H 8.371 8.371 8.802 -0.431 RESID 451 (R): HA 4.004 4.004 4.207 -0.203 RESID 451 (R): H 8.225 8.225 8.485 -0.260 RESID 452 (T): HA 3.899 3.899 4.451 -0.552 RESID 452 (T): H 7.496 7.496 8.628 -1.132 RESID 453 (A): HA 3.481 3.481 4.013 -0.532 RESID 453 (A): H 7.992 7.992 7.861 0.131 RESID 454 (E): HA 4.095 4.095 4.440 -0.345 RESID 454 (E): H 6.987 6.987 7.569 -0.582 RESID 455 (S): HA 5.803 5.803 4.321 1.482 RESID 455 (S): H 8.291 8.291 8.587 -0.296 RESID 456 (T): HA 4.529 4.529 4.495 0.034 RESID 456 (T): H 9.158 9.158 8.690 0.468 RESID 457 (W): HA 4.723 4.723 4.735 -0.012 RESID 457 (W): H 8.316 8.316 8.607 -0.291 RESID 458 (E): HA 4.216 4.216 4.391 -0.175 RESID 458 (E): H 7.795 7.795 7.893 -0.098 RESID 459 (K): HA 2.647 2.647 4.715 -2.068 RESID 459 (K): H 8.012 8.012 8.422 -0.410 N HA C CA CB H RESID 435 (W): ----- 0.091 ----- ----- ----- 0.608 RESID 436 (T): ----- -0.054 ----- ----- ----- 0.938 RESID 437 (E): ----- -0.695 ----- ----- ----- -0.467 RESID 438 (R): ----- -0.098 ----- ----- ----- 0.027 RESID 439 (K): ----- 0.856 ----- ----- ----- -0.440 RESID 440 (T): ----- 0.142 ----- ----- ----- 0.977 RESID 441 (A): ----- -0.207 ----- ----- ----- 0.486 RESID 442 (D): ----- -0.087 ----- ----- ----- -0.104 RESID 443 (G): ----- ----- ----- ----- ----- -0.229 RESID 444 (K): ----- -0.401 ----- ----- ----- 0.265 RESID 445 (T): ----- -0.277 ----- ----- ----- 0.113 RESID 446 (Y): ----- 0.147 ----- ----- ----- 1.002 RESID 447 (Y): ----- -0.657 ----- ----- ----- 0.513 RESID 448 (Y): ----- 0.293 ----- ----- ----- 0.066 RESID 449 (N): ----- -1.373 ----- ----- ----- -0.366 RESID 450 (N): ----- -0.657 ----- ----- ----- -0.431 RESID 451 (R): ----- -0.203 ----- ----- ----- -0.260 RESID 452 (T): ----- -0.552 ----- ----- ----- -1.132 RESID 453 (A): ----- -0.532 ----- ----- ----- 0.131 RESID 454 (E): ----- -0.345 ----- ----- ----- -0.582 RESID 455 (S): ----- 1.482 ----- ----- ----- -0.296 RESID 456 (T): ----- 0.034 ----- ----- ----- 0.468 RESID 457 (W): ----- -0.012 ----- ----- ----- -0.291 RESID 458 (E): ----- -0.175 ----- ----- ----- -0.098 RESID 459 (K): ----- -2.068 ----- ----- ----- -0.410 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.662 ppm Count: 27 Average Difference: 0.193 +/- 0.645 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: 0.529 ppm Count: 26 Average Difference: -0.043 +/- 0.538 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.394 -0.376 RESID 434 (E): H 8.797 8.797 8.517 0.280 RESID 435 (W): HA 5.023 5.023 4.734 0.289 RESID 435 (W): H 8.000 8.000 7.819 0.181 RESID 436 (T): HA 4.520 4.520 4.637 -0.117 RESID 436 (T): H 9.486 9.486 8.709 0.777 RESID 437 (E): HA 4.050 4.050 4.734 -0.684 RESID 437 (E): H 8.559 8.559 9.024 -0.465 RESID 438 (R): HA 4.160 4.160 4.221 -0.061 RESID 438 (R): H 8.511 8.511 8.608 -0.097 RESID 439 (K): HA 5.297 5.297 4.637 0.660 RESID 439 (K): H 7.839 7.839 8.241 -0.402 RESID 440 (T): HA 4.636 4.636 4.494 0.142 RESID 440 (T): H 9.147 9.147 8.351 0.796 RESID 441 (A): HA 3.959 3.959 4.108 -0.149 RESID 441 (A): H 9.087 9.087 8.598 0.489 RESID 442 (D): HA 4.470 4.470 4.539 -0.069 RESID 442 (D): H 7.875 7.875 7.923 -0.048 RESID 443 (G): H 7.787 7.787 8.126 -0.339 RESID 444 (K): HA 4.357 4.357 4.809 -0.452 RESID 444 (K): H 7.825 7.825 7.644 0.181 RESID 445 (T): HA 4.692 4.692 5.176 -0.484 RESID 445 (T): H 8.633 8.633 8.490 0.143 RESID 446 (Y): HA 4.375 4.375 4.003 0.372 RESID 446 (Y): H 8.522 8.522 7.694 0.828 RESID 447 (Y): HA 4.836 4.836 5.302 -0.466 RESID 447 (Y): H 8.708 8.708 8.072 0.636 RESID 448 (Y): HA 5.241 5.241 5.356 -0.115 RESID 448 (Y): H 9.124 9.124 9.330 -0.206 RESID 449 (N): HA 3.941 3.941 5.092 -1.151 RESID 449 (N): H 8.082 8.082 7.952 0.130 RESID 450 (N): HA 4.037 4.037 4.605 -0.568 RESID 450 (N): H 8.371 8.371 8.805 -0.434 RESID 451 (R): HA 4.004 4.004 4.049 -0.045 RESID 451 (R): H 8.225 8.225 8.423 -0.198 RESID 452 (T): HA 3.899 3.899 4.452 -0.553 RESID 452 (T): H 7.496 7.496 7.600 -0.104 RESID 453 (A): HA 3.481 3.481 4.077 -0.596 RESID 453 (A): H 7.992 7.992 7.846 0.146 RESID 454 (E): HA 4.095 4.095 4.493 -0.398 RESID 454 (E): H 6.987 6.987 7.581 -0.594 RESID 455 (S): HA 5.803 5.803 4.435 1.368 RESID 455 (S): H 8.291 8.291 8.491 -0.200 RESID 456 (T): HA 4.529 4.529 4.503 0.026 RESID 456 (T): H 9.158 9.158 8.681 0.477 RESID 457 (W): HA 4.723 4.723 4.738 -0.015 RESID 457 (W): H 8.316 8.316 8.680 -0.364 RESID 458 (E): HA 4.216 4.216 4.419 -0.203 RESID 458 (E): H 7.795 7.795 8.178 -0.383 RESID 459 (K): HA 2.647 2.647 4.314 -1.667 RESID 459 (K): H 8.012 8.012 8.493 -0.481 N HA C CA CB H RESID 435 (W): ----- 0.289 ----- ----- ----- 0.181 RESID 436 (T): ----- -0.117 ----- ----- ----- 0.777 RESID 437 (E): ----- -0.684 ----- ----- ----- -0.465 RESID 438 (R): ----- -0.061 ----- ----- ----- -0.097 RESID 439 (K): ----- 0.660 ----- ----- ----- -0.402 RESID 440 (T): ----- 0.142 ----- ----- ----- 0.796 RESID 441 (A): ----- -0.149 ----- ----- ----- 0.489 RESID 442 (D): ----- -0.069 ----- ----- ----- -0.048 RESID 443 (G): ----- ----- ----- ----- ----- -0.339 RESID 444 (K): ----- -0.452 ----- ----- ----- 0.181 RESID 445 (T): ----- -0.484 ----- ----- ----- 0.143 RESID 446 (Y): ----- 0.372 ----- ----- ----- 0.828 RESID 447 (Y): ----- -0.466 ----- ----- ----- 0.636 RESID 448 (Y): ----- -0.115 ----- ----- ----- -0.206 RESID 449 (N): ----- -1.151 ----- ----- ----- 0.130 RESID 450 (N): ----- -0.568 ----- ----- ----- -0.434 RESID 451 (R): ----- -0.045 ----- ----- ----- -0.198 RESID 452 (T): ----- -0.553 ----- ----- ----- -0.104 RESID 453 (A): ----- -0.596 ----- ----- ----- 0.146 RESID 454 (E): ----- -0.398 ----- ----- ----- -0.594 RESID 455 (S): ----- 1.368 ----- ----- ----- -0.200 RESID 456 (T): ----- 0.026 ----- ----- ----- 0.477 RESID 457 (W): ----- -0.015 ----- ----- ----- -0.364 RESID 458 (E): ----- -0.203 ----- ----- ----- -0.383 RESID 459 (K): ----- -1.667 ----- ----- ----- -0.481 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.587 ppm Count: 27 Average Difference: 0.192 +/- 0.566 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 26 Average Difference: -0.029 +/- 0.432 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.016 0.002 RESID 434 (E): H 8.797 8.797 8.518 0.280 RESID 435 (W): HA 5.023 5.023 4.845 0.178 RESID 435 (W): H 8.000 8.000 7.606 0.394 RESID 436 (T): HA 4.520 4.520 4.364 0.157 RESID 436 (T): H 9.486 9.486 8.286 1.200 RESID 437 (E): HA 4.050 4.050 4.237 -0.187 RESID 437 (E): H 8.559 8.559 8.431 0.128 RESID 438 (R): HA 4.160 4.160 4.208 -0.048 RESID 438 (R): H 8.511 8.511 8.548 -0.037 RESID 439 (K): HA 5.297 5.297 4.313 0.984 RESID 439 (K): H 7.839 7.839 8.543 -0.704 RESID 440 (T): HA 4.636 4.636 4.560 0.076 RESID 440 (T): H 9.147 9.147 8.353 0.794 RESID 441 (A): HA 3.959 3.959 4.050 -0.091 RESID 441 (A): H 9.087 9.087 8.715 0.372 RESID 442 (D): HA 4.470 4.470 4.506 -0.036 RESID 442 (D): H 7.875 7.875 8.111 -0.236 RESID 443 (G): H 7.787 7.787 8.079 -0.292 RESID 444 (K): HA 4.357 4.357 4.847 -0.490 RESID 444 (K): H 7.825 7.825 7.576 0.249 RESID 445 (T): HA 4.692 4.692 5.317 -0.625 RESID 445 (T): H 8.633 8.633 8.626 0.007 RESID 446 (Y): HA 4.375 4.375 4.597 -0.222 RESID 446 (Y): H 8.522 8.522 7.797 0.725 RESID 447 (Y): HA 4.836 4.836 5.254 -0.418 RESID 447 (Y): H 8.708 8.708 9.042 -0.334 RESID 448 (Y): HA 5.241 5.241 5.269 -0.028 RESID 448 (Y): H 9.124 9.124 9.097 0.027 RESID 449 (N): HA 3.941 3.941 5.187 -1.246 RESID 449 (N): H 8.082 8.082 8.313 -0.231 RESID 450 (N): HA 4.037 4.037 4.756 -0.719 RESID 450 (N): H 8.371 8.371 8.972 -0.601 RESID 451 (R): HA 4.004 4.004 4.216 -0.212 RESID 451 (R): H 8.225 8.225 8.470 -0.245 RESID 452 (T): HA 3.899 3.899 4.493 -0.594 RESID 452 (T): H 7.496 7.496 8.599 -1.103 RESID 453 (A): HA 3.481 3.481 4.035 -0.554 RESID 453 (A): H 7.992 7.992 8.028 -0.036 RESID 454 (E): HA 4.095 4.095 4.576 -0.481 RESID 454 (E): H 6.987 6.987 7.736 -0.749 RESID 455 (S): HA 5.803 5.803 5.171 0.632 RESID 455 (S): H 8.291 8.291 8.589 -0.298 RESID 456 (T): HA 4.529 4.529 4.550 -0.021 RESID 456 (T): H 9.158 9.158 8.815 0.343 RESID 457 (W): HA 4.723 4.723 4.841 -0.118 RESID 457 (W): H 8.316 8.316 8.765 -0.449 RESID 458 (E): HA 4.216 4.216 4.384 -0.168 RESID 458 (E): H 7.795 7.795 7.682 0.113 RESID 459 (K): HA 2.647 2.647 4.015 -1.368 RESID 459 (K): H 8.012 8.012 8.407 -0.395 N HA C CA CB H RESID 435 (W): ----- 0.178 ----- ----- ----- 0.394 RESID 436 (T): ----- 0.157 ----- ----- ----- 1.200 RESID 437 (E): ----- -0.187 ----- ----- ----- 0.128 RESID 438 (R): ----- -0.048 ----- ----- ----- -0.037 RESID 439 (K): ----- 0.984 ----- ----- ----- -0.704 RESID 440 (T): ----- 0.076 ----- ----- ----- 0.794 RESID 441 (A): ----- -0.091 ----- ----- ----- 0.372 RESID 442 (D): ----- -0.036 ----- ----- ----- -0.236 RESID 443 (G): ----- ----- ----- ----- ----- -0.292 RESID 444 (K): ----- -0.490 ----- ----- ----- 0.249 RESID 445 (T): ----- -0.625 ----- ----- ----- 0.007 RESID 446 (Y): ----- -0.222 ----- ----- ----- 0.725 RESID 447 (Y): ----- -0.418 ----- ----- ----- -0.334 RESID 448 (Y): ----- -0.028 ----- ----- ----- 0.027 RESID 449 (N): ----- -1.246 ----- ----- ----- -0.231 RESID 450 (N): ----- -0.719 ----- ----- ----- -0.601 RESID 451 (R): ----- -0.212 ----- ----- ----- -0.245 RESID 452 (T): ----- -0.594 ----- ----- ----- -1.103 RESID 453 (A): ----- -0.554 ----- ----- ----- -0.036 RESID 454 (E): ----- -0.481 ----- ----- ----- -0.749 RESID 455 (S): ----- 0.632 ----- ----- ----- -0.298 RESID 456 (T): ----- -0.021 ----- ----- ----- 0.343 RESID 457 (W): ----- -0.118 ----- ----- ----- -0.449 RESID 458 (E): ----- -0.168 ----- ----- ----- 0.113 RESID 459 (K): ----- -1.368 ----- ----- ----- -0.395 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.523 ppm Count: 27 Average Difference: 0.206 +/- 0.490 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: 0.505 ppm Count: 26 Average Difference: 0.042 +/- 0.513 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.270 -0.252 RESID 434 (E): H 8.797 8.797 7.808 0.989 RESID 435 (W): HA 5.023 5.023 4.992 0.031 RESID 435 (W): H 8.000 8.000 7.469 0.531 RESID 436 (T): HA 4.520 4.520 4.738 -0.218 RESID 436 (T): H 9.486 9.486 8.616 0.870 RESID 437 (E): HA 4.050 4.050 4.821 -0.771 RESID 437 (E): H 8.559 8.559 9.045 -0.486 RESID 438 (R): HA 4.160 4.160 4.337 -0.176 RESID 438 (R): H 8.511 8.511 8.653 -0.142 RESID 439 (K): HA 5.297 5.297 4.387 0.910 RESID 439 (K): H 7.839 7.839 8.514 -0.675 RESID 440 (T): HA 4.636 4.636 4.447 0.189 RESID 440 (T): H 9.147 9.147 7.765 1.382 RESID 441 (A): HA 3.959 3.959 4.195 -0.236 RESID 441 (A): H 9.087 9.087 8.703 0.384 RESID 442 (D): HA 4.470 4.470 4.580 -0.110 RESID 442 (D): H 7.875 7.875 8.110 -0.235 RESID 443 (G): H 7.787 7.787 7.818 -0.031 RESID 444 (K): HA 4.357 4.357 4.791 -0.434 RESID 444 (K): H 7.825 7.825 7.674 0.151 RESID 445 (T): HA 4.692 4.692 5.306 -0.614 RESID 445 (T): H 8.633 8.633 8.412 0.221 RESID 446 (Y): HA 4.375 4.375 4.272 0.103 RESID 446 (Y): H 8.522 8.522 7.968 0.554 RESID 447 (Y): HA 4.836 4.836 5.320 -0.484 RESID 447 (Y): H 8.708 8.708 8.051 0.657 RESID 448 (Y): HA 5.241 5.241 4.660 0.581 RESID 448 (Y): H 9.124 9.124 9.405 -0.281 RESID 449 (N): HA 3.941 3.941 5.253 -1.312 RESID 449 (N): H 8.082 8.082 8.530 -0.448 RESID 450 (N): HA 4.037 4.037 4.668 -0.631 RESID 450 (N): H 8.371 8.371 8.759 -0.388 RESID 451 (R): HA 4.004 4.004 4.282 -0.278 RESID 451 (R): H 8.225 8.225 8.495 -0.270 RESID 452 (T): HA 3.899 3.899 4.459 -0.560 RESID 452 (T): H 7.496 7.496 7.692 -0.196 RESID 453 (A): HA 3.481 3.481 4.090 -0.609 RESID 453 (A): H 7.992 7.992 8.084 -0.092 RESID 454 (E): HA 4.095 4.095 4.445 -0.350 RESID 454 (E): H 6.987 6.987 7.642 -0.655 RESID 455 (S): HA 5.803 5.803 4.199 1.604 RESID 455 (S): H 8.291 8.291 8.485 -0.194 RESID 456 (T): HA 4.529 4.529 4.533 -0.004 RESID 456 (T): H 9.158 9.158 8.617 0.541 RESID 457 (W): HA 4.723 4.723 4.786 -0.063 RESID 457 (W): H 8.316 8.316 8.672 -0.356 RESID 458 (E): HA 4.216 4.216 4.524 -0.308 RESID 458 (E): H 7.795 7.795 7.833 -0.038 RESID 459 (K): HA 2.647 2.647 4.667 -2.020 RESID 459 (K): H 8.012 8.012 8.452 -0.440 N HA C CA CB H RESID 435 (W): ----- 0.031 ----- ----- ----- 0.531 RESID 436 (T): ----- -0.218 ----- ----- ----- 0.870 RESID 437 (E): ----- -0.771 ----- ----- ----- -0.486 RESID 438 (R): ----- -0.176 ----- ----- ----- -0.142 RESID 439 (K): ----- 0.910 ----- ----- ----- -0.675 RESID 440 (T): ----- 0.189 ----- ----- ----- 1.382 RESID 441 (A): ----- -0.236 ----- ----- ----- 0.384 RESID 442 (D): ----- -0.110 ----- ----- ----- -0.235 RESID 443 (G): ----- ----- ----- ----- ----- -0.031 RESID 444 (K): ----- -0.434 ----- ----- ----- 0.151 RESID 445 (T): ----- -0.614 ----- ----- ----- 0.221 RESID 446 (Y): ----- 0.103 ----- ----- ----- 0.554 RESID 447 (Y): ----- -0.484 ----- ----- ----- 0.657 RESID 448 (Y): ----- 0.581 ----- ----- ----- -0.281 RESID 449 (N): ----- -1.312 ----- ----- ----- -0.448 RESID 450 (N): ----- -0.631 ----- ----- ----- -0.388 RESID 451 (R): ----- -0.278 ----- ----- ----- -0.270 RESID 452 (T): ----- -0.560 ----- ----- ----- -0.196 RESID 453 (A): ----- -0.609 ----- ----- ----- -0.092 RESID 454 (E): ----- -0.350 ----- ----- ----- -0.655 RESID 455 (S): ----- 1.604 ----- ----- ----- -0.194 RESID 456 (T): ----- -0.004 ----- ----- ----- 0.541 RESID 457 (W): ----- -0.063 ----- ----- ----- -0.356 RESID 458 (E): ----- -0.308 ----- ----- ----- -0.038 RESID 459 (K): ----- -2.020 ----- ----- ----- -0.440 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.686 ppm Count: 27 Average Difference: 0.219 +/- 0.663 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: 0.529 ppm Count: 26 Average Difference: -0.052 +/- 0.537 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.018 4.018 4.145 -0.127 RESID 434 (E): H 8.797 8.797 8.072 0.725 RESID 435 (W): HA 5.023 5.023 5.016 0.007 RESID 435 (W): H 8.000 8.000 7.460 0.540 RESID 436 (T): HA 4.520 4.520 4.618 -0.098 RESID 436 (T): H 9.486 9.486 8.338 1.148 RESID 437 (E): HA 4.050 4.050 4.676 -0.626 RESID 437 (E): H 8.559 8.559 8.959 -0.400 RESID 438 (R): HA 4.160 4.160 4.285 -0.125 RESID 438 (R): H 8.511 8.511 8.378 0.133 RESID 439 (K): HA 5.297 5.297 4.308 0.989 RESID 439 (K): H 7.839 7.839 8.489 -0.650 RESID 440 (T): HA 4.636 4.636 4.443 0.193 RESID 440 (T): H 9.147 9.147 7.859 1.288 RESID 441 (A): HA 3.959 3.959 4.242 -0.283 RESID 441 (A): H 9.087 9.087 8.614 0.473 RESID 442 (D): HA 4.470 4.470 4.599 -0.129 RESID 442 (D): H 7.875 7.875 7.915 -0.040 RESID 443 (G): H 7.787 7.787 7.884 -0.097 RESID 444 (K): HA 4.357 4.357 4.784 -0.427 RESID 444 (K): H 7.825 7.825 7.610 0.215 RESID 445 (T): HA 4.692 4.692 5.301 -0.609 RESID 445 (T): H 8.633 8.633 8.422 0.211 RESID 446 (Y): HA 4.375 4.375 4.089 0.286 RESID 446 (Y): H 8.522 8.522 7.896 0.626 RESID 447 (Y): HA 4.836 4.836 5.582 -0.746 RESID 447 (Y): H 8.708 8.708 8.200 0.508 RESID 448 (Y): HA 5.241 5.241 4.796 0.445 RESID 448 (Y): H 9.124 9.124 8.938 0.186 RESID 449 (N): HA 3.941 3.941 5.113 -1.172 RESID 449 (N): H 8.082 8.082 8.575 -0.493 RESID 450 (N): HA 4.037 4.037 4.741 -0.704 RESID 450 (N): H 8.371 8.371 8.368 0.003 RESID 451 (R): HA 4.004 4.004 4.228 -0.224 RESID 451 (R): H 8.225 8.225 7.953 0.272 RESID 452 (T): HA 3.899 3.899 4.385 -0.486 RESID 452 (T): H 7.496 7.496 8.621 -1.125 RESID 453 (A): HA 3.481 3.481 3.968 -0.487 RESID 453 (A): H 7.992 7.992 7.692 0.300 RESID 454 (E): HA 4.095 4.095 4.527 -0.432 RESID 454 (E): H 6.987 6.987 7.878 -0.891 RESID 455 (S): HA 5.803 5.803 4.735 1.068 RESID 455 (S): H 8.291 8.291 8.735 -0.444 RESID 456 (T): HA 4.529 4.529 4.581 -0.052 RESID 456 (T): H 9.158 9.158 8.883 0.275 RESID 457 (W): HA 4.723 4.723 4.776 -0.053 RESID 457 (W): H 8.316 8.316 8.489 -0.173 RESID 458 (E): HA 4.216 4.216 4.435 -0.219 RESID 458 (E): H 7.795 7.795 7.747 0.048 RESID 459 (K): HA 2.647 2.647 4.707 -2.060 RESID 459 (K): H 8.012 8.012 8.380 -0.368 N HA C CA CB H RESID 435 (W): ----- 0.007 ----- ----- ----- 0.540 RESID 436 (T): ----- -0.098 ----- ----- ----- 1.148 RESID 437 (E): ----- -0.626 ----- ----- ----- -0.400 RESID 438 (R): ----- -0.125 ----- ----- ----- 0.133 RESID 439 (K): ----- 0.989 ----- ----- ----- -0.650 RESID 440 (T): ----- 0.193 ----- ----- ----- 1.288 RESID 441 (A): ----- -0.283 ----- ----- ----- 0.473 RESID 442 (D): ----- -0.129 ----- ----- ----- -0.040 RESID 443 (G): ----- ----- ----- ----- ----- -0.097 RESID 444 (K): ----- -0.427 ----- ----- ----- 0.215 RESID 445 (T): ----- -0.609 ----- ----- ----- 0.211 RESID 446 (Y): ----- 0.286 ----- ----- ----- 0.626 RESID 447 (Y): ----- -0.746 ----- ----- ----- 0.508 RESID 448 (Y): ----- 0.445 ----- ----- ----- 0.186 RESID 449 (N): ----- -1.172 ----- ----- ----- -0.493 RESID 450 (N): ----- -0.704 ----- ----- ----- 0.003 RESID 451 (R): ----- -0.224 ----- ----- ----- 0.272 RESID 452 (T): ----- -0.486 ----- ----- ----- -1.125 RESID 453 (A): ----- -0.487 ----- ----- ----- 0.300 RESID 454 (E): ----- -0.432 ----- ----- ----- -0.891 RESID 455 (S): ----- 1.068 ----- ----- ----- -0.444 RESID 456 (T): ----- -0.052 ----- ----- ----- 0.275 RESID 457 (W): ----- -0.053 ----- ----- ----- -0.173 RESID 458 (E): ----- -0.219 ----- ----- ----- 0.048 RESID 459 (K): ----- -2.060 ----- ----- ----- -0.368 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.641 ppm Count: 27 Average Difference: 0.219 +/- 0.614 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: 0.565 ppm Count: 26 Average Difference: -0.087 +/- 0.570 ppm