For BMRB entry 25681: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.386 -0.227 RESID 429 (A): H 8.092 8.092 8.505 -0.413 RESID 430 (T): HA 4.095 4.095 4.325 -0.230 RESID 430 (T): H 8.045 8.045 7.869 0.176 RESID 431 (A): HA 4.148 4.148 4.036 0.112 RESID 431 (A): H 8.170 8.170 8.128 0.042 RESID 432 (V): HA 3.892 3.892 4.450 -0.558 RESID 432 (V): H 8.039 8.039 8.004 0.035 RESID 433 (S): HA 4.294 4.294 4.470 -0.176 RESID 433 (S): H 8.221 8.221 8.870 -0.649 RESID 434 (E): HA 3.987 3.987 4.189 -0.202 RESID 434 (E): H 8.644 8.644 8.255 0.390 RESID 435 (W): HA 5.114 5.114 4.724 0.390 RESID 435 (W): H 8.059 8.059 7.447 0.612 RESID 436 (T): HA 4.327 4.327 4.534 -0.207 RESID 436 (T): H 9.307 9.307 8.035 1.272 RESID 437 (E): HA 4.182 4.182 4.527 -0.345 RESID 437 (E): H 8.375 8.375 8.516 -0.141 RESID 438 (Y): HA 4.369 4.369 4.583 -0.214 RESID 438 (Y): H 8.435 8.435 8.704 -0.269 RESID 439 (K): HA 5.254 5.254 5.397 -0.143 RESID 439 (K): H 8.007 8.007 8.520 -0.513 RESID 440 (T): HA 4.594 4.594 4.764 -0.170 RESID 440 (T): H 9.086 9.086 8.870 0.216 RESID 441 (A): HA 3.965 3.965 4.209 -0.244 RESID 441 (A): H 9.053 9.053 8.636 0.417 RESID 442 (D): HA 4.459 4.459 4.566 -0.107 RESID 442 (D): H 7.879 7.879 7.818 0.061 RESID 443 (G): H 7.816 7.816 8.356 -0.540 RESID 444 (K): HA 4.357 4.357 4.573 -0.216 RESID 444 (K): H 7.732 7.732 7.869 -0.137 RESID 445 (T): HA 4.780 4.780 5.056 -0.276 RESID 445 (T): H 8.542 8.542 8.638 -0.096 RESID 446 (Y): HA 4.480 4.480 4.525 -0.045 RESID 446 (Y): H 8.546 8.546 8.042 0.504 RESID 447 (Y): HA 4.961 4.961 5.032 -0.071 RESID 447 (Y): H 8.684 8.684 9.095 -0.411 RESID 448 (Y): HA 5.396 5.396 5.886 -0.490 RESID 448 (Y): H 9.194 9.194 8.483 0.711 RESID 449 (N): HA 4.043 4.043 4.750 -0.707 RESID 449 (N): H 8.054 8.054 7.890 0.164 RESID 450 (N): HA 3.981 3.981 4.907 -0.926 RESID 450 (N): H 8.328 8.328 8.854 -0.526 RESID 451 (R): HA 4.059 4.059 4.603 -0.544 RESID 451 (R): H 8.219 8.219 8.962 -0.743 RESID 452 (T): HA 3.851 3.851 4.275 -0.424 RESID 452 (T): H 7.646 7.646 7.770 -0.124 RESID 453 (L): HA 3.422 3.422 3.530 -0.108 RESID 453 (L): C 1.549 1.549 174.595 -173.046 RESID 453 (L): H 7.729 7.729 6.986 0.743 RESID 455 (S): C 3.421 3.421 174.001 -170.580 RESID 456 (T): N 2.966 2.966 119.557 -116.591 RESID 456 (T): C 9.917 9.917 174.221 -164.304 RESID 457 (W): N 6.712 6.712 127.451 -120.739 RESID 457 (W): HA 6.846 6.846 4.896 1.950 RESID 457 (W): C 2.500 2.500 176.224 -173.724 RESID 457 (W): CA 7.107 7.107 57.395 -50.288 RESID 458 (E): CA 1.155 1.155 54.982 -53.827 RESID 458 (E): H 1.242 1.242 7.849 -6.607 RESID 460 (P): HA 1.733 1.733 4.289 -2.556 RESID 460 (P): CA 1.807 1.807 62.337 -60.530 RESID 461 (Q): N 8.876 8.876 119.687 -110.811 RESID 461 (Q): C 4.192 4.192 177.443 -173.251 RESID 461 (Q): CA 3.933 3.933 58.826 -54.893 RESID 461 (Q): CB 1.843 1.843 28.115 -26.272 RESID 462 (E): CA 1.056 1.056 56.825 -55.769 RESID 462 (E): H 1.135 1.135 8.367 -7.232 RESID 463 (L): CB 7.439 7.439 42.302 -34.863 N HA C CA CB H RESID 430 (T): ----- -0.230 ----- ----- ----- 0.176 RESID 431 (A): ----- 0.112 ----- ----- ----- 0.042 RESID 432 (V): ----- -0.558 ----- ----- ----- 0.035 RESID 433 (S): ----- -0.176 ----- ----- ----- -0.649 RESID 434 (E): ----- -0.202 ----- ----- ----- 0.390 RESID 435 (W): ----- 0.390 ----- ----- ----- 0.612 RESID 436 (T): ----- -0.207 ----- ----- ----- 1.272 RESID 437 (E): ----- -0.345 ----- ----- ----- -0.141 RESID 438 (Y): ----- -0.214 ----- ----- ----- -0.269 RESID 439 (K): ----- -0.143 ----- ----- ----- -0.513 RESID 440 (T): ----- -0.170 ----- ----- ----- 0.216 RESID 441 (A): ----- -0.244 ----- ----- ----- 0.417 RESID 442 (D): ----- -0.107 ----- ----- ----- 0.061 RESID 443 (G): ----- ----- ----- ----- ----- -0.540 RESID 444 (K): ----- -0.216 ----- ----- ----- -0.137 RESID 445 (T): ----- -0.276 ----- ----- ----- -0.096 RESID 446 (Y): ----- -0.045 ----- ----- ----- 0.504 RESID 447 (Y): ----- -0.071 ----- ----- ----- -0.411 RESID 448 (Y): ----- -0.490 ----- ----- ----- 0.711 RESID 449 (N): ----- -0.707 ----- ----- ----- 0.164 RESID 450 (N): ----- -0.926 ----- ----- ----- -0.526 RESID 451 (R): ----- -0.544 ----- ----- ----- -0.743 RESID 452 (T): ----- -0.424 ----- ----- ----- -0.124 RESID 453 (L): ----- -0.108 -173.046 ----- ----- 0.743 RESID 455 (S): ----- ----- -170.580 ----- ----- ----- RESID 456 (T): -116.591 ----- -164.304 ----- ----- ----- RESID 457 (W): -120.739 1.950 -173.724 -50.288 ----- ----- RESID 458 (E): ----- ----- ----- -53.827 ----- -6.607 RESID 460 (P): ----- -2.556 ----- -60.530 ----- ----- RESID 461 (Q): -110.811 ----- -173.251 -54.893 -26.272 ----- RESID 462 (E): ----- ----- ----- -55.769 ----- -7.232 RESID 463 (L): ----- ----- ----- ----- -34.863 ----- DATA CS_STAT_INFO N RMS: 116.118 ppm Count: 3 Average Difference: 116.047 +/- 4.986 ppm DATA CS_STAT_INFO HA RMS: 0.699 ppm Count: 28 Average Difference: 0.237 +/- 0.670 ppm DATA CS_STAT_INFO C RMS: 171.017 ppm Count: 5 Average Difference: 170.981 +/- 3.927 ppm DATA CS_STAT_INFO CA RMS: 55.161 ppm Count: 5 Average Difference: 55.061 +/- 3.699 ppm DATA CS_STAT_INFO CB RMS: 30.868 ppm Count: 2 Average Difference: 30.568 +/- 6.075 ppm DATA CS_STAT_INFO HN RMS: 1.943 ppm Count: 27 Average Difference: 0.484 +/- 1.918 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.555 -0.396 RESID 429 (A): H 8.092 8.092 8.384 -0.292 RESID 430 (T): HA 4.095 4.095 4.047 0.048 RESID 430 (T): H 8.045 8.045 8.604 -0.559 RESID 431 (A): HA 4.148 4.148 4.449 -0.301 RESID 431 (A): H 8.170 8.170 8.134 0.036 RESID 432 (V): HA 3.892 3.892 4.219 -0.327 RESID 432 (V): H 8.039 8.039 7.813 0.226 RESID 433 (S): HA 4.294 4.294 4.491 -0.197 RESID 433 (S): H 8.221 8.221 8.896 -0.675 RESID 434 (E): HA 3.987 3.987 4.269 -0.282 RESID 434 (E): H 8.644 8.644 8.411 0.233 RESID 435 (W): HA 5.114 5.114 4.725 0.389 RESID 435 (W): H 8.059 8.059 7.438 0.621 RESID 436 (T): HA 4.327 4.327 4.511 -0.184 RESID 436 (T): H 9.307 9.307 8.152 1.155 RESID 437 (E): HA 4.182 4.182 4.519 -0.337 RESID 437 (E): H 8.375 8.375 8.440 -0.065 RESID 438 (Y): HA 4.369 4.369 4.583 -0.214 RESID 438 (Y): H 8.435 8.435 8.610 -0.175 RESID 439 (K): HA 5.254 5.254 5.309 -0.055 RESID 439 (K): H 8.007 8.007 8.416 -0.409 RESID 440 (T): HA 4.594 4.594 4.701 -0.107 RESID 440 (T): H 9.086 9.086 8.758 0.328 RESID 441 (A): HA 3.965 3.965 4.216 -0.251 RESID 441 (A): H 9.053 9.053 8.555 0.498 RESID 442 (D): HA 4.459 4.459 4.566 -0.107 RESID 442 (D): H 7.879 7.879 7.721 0.158 RESID 443 (G): H 7.816 7.816 8.521 -0.705 RESID 444 (K): HA 4.357 4.357 4.436 -0.079 RESID 444 (K): H 7.732 7.732 7.841 -0.109 RESID 445 (T): HA 4.780 4.780 4.709 0.071 RESID 445 (T): H 8.542 8.542 8.415 0.127 RESID 446 (Y): HA 4.480 4.480 4.477 0.003 RESID 446 (Y): H 8.546 8.546 7.541 1.005 RESID 447 (Y): HA 4.961 4.961 4.922 0.039 RESID 447 (Y): H 8.684 8.684 9.085 -0.401 RESID 448 (Y): HA 5.396 5.396 5.756 -0.360 RESID 448 (Y): H 9.194 9.194 8.486 0.708 RESID 449 (N): HA 4.043 4.043 4.784 -0.741 RESID 449 (N): H 8.054 8.054 7.893 0.161 RESID 450 (N): HA 3.981 3.981 5.071 -1.090 RESID 450 (N): H 8.328 8.328 8.951 -0.623 RESID 451 (R): HA 4.059 4.059 4.569 -0.510 RESID 451 (R): H 8.219 8.219 8.907 -0.688 RESID 452 (T): HA 3.851 3.851 4.270 -0.419 RESID 452 (T): H 7.646 7.646 7.743 -0.097 RESID 453 (L): HA 3.422 3.422 3.672 -0.250 RESID 453 (L): C 1.549 1.549 174.661 -173.112 RESID 453 (L): H 7.729 7.729 7.089 0.640 RESID 455 (S): C 3.421 3.421 173.740 -170.319 RESID 456 (T): N 2.966 2.966 119.011 -116.045 RESID 456 (T): C 9.917 9.917 174.418 -164.501 RESID 457 (W): N 6.712 6.712 127.910 -121.198 RESID 457 (W): HA 6.846 6.846 4.827 2.019 RESID 457 (W): C 2.500 2.500 176.170 -173.670 RESID 457 (W): CA 7.107 7.107 57.685 -50.578 RESID 458 (E): CA 1.155 1.155 54.670 -53.515 RESID 458 (E): H 1.242 1.242 7.781 -6.539 RESID 460 (P): HA 1.733 1.733 4.194 -2.461 RESID 460 (P): CA 1.807 1.807 62.706 -60.899 RESID 461 (Q): N 8.876 8.876 119.548 -110.672 RESID 461 (Q): C 4.192 4.192 176.288 -172.096 RESID 461 (Q): CA 3.933 3.933 57.911 -53.978 RESID 461 (Q): CB 1.843 1.843 27.783 -25.940 RESID 462 (E): CA 1.056 1.056 57.175 -56.118 RESID 462 (E): H 1.135 1.135 8.108 -6.973 RESID 463 (L): CB 7.439 7.439 42.100 -34.661 N HA C CA CB H RESID 430 (T): ----- 0.048 ----- ----- ----- -0.559 RESID 431 (A): ----- -0.301 ----- ----- ----- 0.036 RESID 432 (V): ----- -0.327 ----- ----- ----- 0.226 RESID 433 (S): ----- -0.197 ----- ----- ----- -0.675 RESID 434 (E): ----- -0.282 ----- ----- ----- 0.233 RESID 435 (W): ----- 0.389 ----- ----- ----- 0.621 RESID 436 (T): ----- -0.184 ----- ----- ----- 1.155 RESID 437 (E): ----- -0.337 ----- ----- ----- -0.065 RESID 438 (Y): ----- -0.214 ----- ----- ----- -0.175 RESID 439 (K): ----- -0.055 ----- ----- ----- -0.409 RESID 440 (T): ----- -0.107 ----- ----- ----- 0.328 RESID 441 (A): ----- -0.251 ----- ----- ----- 0.498 RESID 442 (D): ----- -0.107 ----- ----- ----- 0.158 RESID 443 (G): ----- ----- ----- ----- ----- -0.705 RESID 444 (K): ----- -0.079 ----- ----- ----- -0.109 RESID 445 (T): ----- 0.071 ----- ----- ----- 0.127 RESID 446 (Y): ----- 0.003 ----- ----- ----- 1.005 RESID 447 (Y): ----- 0.039 ----- ----- ----- -0.401 RESID 448 (Y): ----- -0.360 ----- ----- ----- 0.708 RESID 449 (N): ----- -0.741 ----- ----- ----- 0.161 RESID 450 (N): ----- -1.090 ----- ----- ----- -0.623 RESID 451 (R): ----- -0.510 ----- ----- ----- -0.688 RESID 452 (T): ----- -0.419 ----- ----- ----- -0.097 RESID 453 (L): ----- -0.250 -173.112 ----- ----- 0.640 RESID 455 (S): ----- ----- -170.319 ----- ----- ----- RESID 456 (T): -116.045 ----- -164.501 ----- ----- ----- RESID 457 (W): -121.198 2.019 -173.670 -50.578 ----- ----- RESID 458 (E): ----- ----- ----- -53.515 ----- -6.539 RESID 460 (P): ----- -2.461 ----- -60.899 ----- ----- RESID 461 (Q): -110.672 ----- -172.096 -53.978 -25.940 ----- RESID 462 (E): ----- ----- ----- -56.118 ----- -6.973 RESID 463 (L): ----- ----- ----- ----- -34.661 ----- DATA CS_STAT_INFO N RMS: 116.051 ppm Count: 3 Average Difference: 115.972 +/- 5.263 ppm DATA CS_STAT_INFO HA RMS: 0.697 ppm Count: 28 Average Difference: 0.207 +/- 0.678 ppm DATA CS_STAT_INFO C RMS: 170.772 ppm Count: 5 Average Difference: 170.740 +/- 3.713 ppm DATA CS_STAT_INFO CA RMS: 55.124 ppm Count: 5 Average Difference: 55.018 +/- 3.836 ppm DATA CS_STAT_INFO CB RMS: 30.612 ppm Count: 2 Average Difference: 30.300 +/- 6.167 ppm DATA CS_STAT_INFO HN RMS: 1.907 ppm Count: 27 Average Difference: 0.460 +/- 1.886 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.531 -0.372 RESID 429 (A): H 8.092 8.092 8.430 -0.338 RESID 430 (T): HA 4.095 4.095 4.325 -0.230 RESID 430 (T): H 8.045 8.045 8.653 -0.608 RESID 431 (A): HA 4.148 4.148 4.523 -0.375 RESID 431 (A): H 8.170 8.170 8.683 -0.513 RESID 432 (V): HA 3.892 3.892 4.542 -0.650 RESID 432 (V): H 8.039 8.039 7.847 0.192 RESID 433 (S): HA 4.294 4.294 4.591 -0.297 RESID 433 (S): H 8.221 8.221 8.472 -0.251 RESID 434 (E): HA 3.987 3.987 4.314 -0.327 RESID 434 (E): H 8.644 8.644 8.506 0.138 RESID 435 (W): HA 5.114 5.114 4.676 0.438 RESID 435 (W): H 8.059 8.059 7.968 0.091 RESID 436 (T): HA 4.327 4.327 4.472 -0.145 RESID 436 (T): H 9.307 9.307 8.131 1.176 RESID 437 (E): HA 4.182 4.182 4.636 -0.454 RESID 437 (E): H 8.375 8.375 8.469 -0.094 RESID 438 (Y): HA 4.369 4.369 4.586 -0.217 RESID 438 (Y): H 8.435 8.435 8.399 0.036 RESID 439 (K): HA 5.254 5.254 5.559 -0.305 RESID 439 (K): H 8.007 8.007 8.319 -0.312 RESID 440 (T): HA 4.594 4.594 4.651 -0.057 RESID 440 (T): H 9.086 9.086 8.394 0.692 RESID 441 (A): HA 3.965 3.965 4.087 -0.122 RESID 441 (A): H 9.053 9.053 8.847 0.206 RESID 442 (D): HA 4.459 4.459 4.593 -0.134 RESID 442 (D): H 7.879 7.879 8.050 -0.171 RESID 443 (G): H 7.816 7.816 8.277 -0.461 RESID 444 (K): HA 4.357 4.357 4.365 -0.008 RESID 444 (K): H 7.732 7.732 8.286 -0.554 RESID 445 (T): HA 4.780 4.780 4.728 0.052 RESID 445 (T): H 8.542 8.542 8.288 0.254 RESID 446 (Y): HA 4.480 4.480 4.478 0.002 RESID 446 (Y): H 8.546 8.546 7.828 0.718 RESID 447 (Y): HA 4.961 4.961 4.879 0.082 RESID 447 (Y): H 8.684 8.684 8.802 -0.118 RESID 448 (Y): HA 5.396 5.396 5.702 -0.306 RESID 448 (Y): H 9.194 9.194 7.955 1.239 RESID 449 (N): HA 4.043 4.043 4.764 -0.721 RESID 449 (N): H 8.054 8.054 7.841 0.213 RESID 450 (N): HA 3.981 3.981 4.971 -0.990 RESID 450 (N): H 8.328 8.328 8.804 -0.476 RESID 451 (R): HA 4.059 4.059 4.508 -0.449 RESID 451 (R): H 8.219 8.219 8.958 -0.739 RESID 452 (T): HA 3.851 3.851 4.300 -0.449 RESID 452 (T): H 7.646 7.646 7.696 -0.050 RESID 453 (L): HA 3.422 3.422 3.619 -0.197 RESID 453 (L): C 1.549 1.549 174.543 -172.994 RESID 453 (L): H 7.729 7.729 7.070 0.659 RESID 455 (S): C 3.421 3.421 173.837 -170.416 RESID 456 (T): N 2.966 2.966 119.617 -116.651 RESID 456 (T): C 9.917 9.917 173.691 -163.774 RESID 457 (W): N 6.712 6.712 127.149 -120.437 RESID 457 (W): HA 6.846 6.846 4.851 1.995 RESID 457 (W): C 2.500 2.500 176.269 -173.769 RESID 457 (W): CA 7.107 7.107 57.142 -50.035 RESID 458 (E): CA 1.155 1.155 55.193 -54.038 RESID 458 (E): H 1.242 1.242 7.782 -6.540 RESID 460 (P): HA 1.733 1.733 4.310 -2.577 RESID 460 (P): CA 1.807 1.807 62.290 -60.483 RESID 461 (Q): N 8.876 8.876 118.855 -109.979 RESID 461 (Q): C 4.192 4.192 176.559 -172.367 RESID 461 (Q): CA 3.933 3.933 58.098 -54.165 RESID 461 (Q): CB 1.843 1.843 27.913 -26.070 RESID 462 (E): CA 1.056 1.056 56.662 -55.606 RESID 462 (E): H 1.135 1.135 8.169 -7.034 RESID 463 (L): CB 7.439 7.439 42.656 -35.217 N HA C CA CB H RESID 430 (T): ----- -0.230 ----- ----- ----- -0.608 RESID 431 (A): ----- -0.375 ----- ----- ----- -0.513 RESID 432 (V): ----- -0.650 ----- ----- ----- 0.192 RESID 433 (S): ----- -0.297 ----- ----- ----- -0.251 RESID 434 (E): ----- -0.327 ----- ----- ----- 0.138 RESID 435 (W): ----- 0.438 ----- ----- ----- 0.091 RESID 436 (T): ----- -0.145 ----- ----- ----- 1.176 RESID 437 (E): ----- -0.454 ----- ----- ----- -0.094 RESID 438 (Y): ----- -0.217 ----- ----- ----- 0.036 RESID 439 (K): ----- -0.305 ----- ----- ----- -0.312 RESID 440 (T): ----- -0.057 ----- ----- ----- 0.692 RESID 441 (A): ----- -0.122 ----- ----- ----- 0.206 RESID 442 (D): ----- -0.134 ----- ----- ----- -0.171 RESID 443 (G): ----- ----- ----- ----- ----- -0.461 RESID 444 (K): ----- -0.008 ----- ----- ----- -0.554 RESID 445 (T): ----- 0.052 ----- ----- ----- 0.254 RESID 446 (Y): ----- 0.002 ----- ----- ----- 0.718 RESID 447 (Y): ----- 0.082 ----- ----- ----- -0.118 RESID 448 (Y): ----- -0.306 ----- ----- ----- 1.239 RESID 449 (N): ----- -0.721 ----- ----- ----- 0.213 RESID 450 (N): ----- -0.990 ----- ----- ----- -0.476 RESID 451 (R): ----- -0.449 ----- ----- ----- -0.739 RESID 452 (T): ----- -0.449 ----- ----- ----- -0.050 RESID 453 (L): ----- -0.197 -172.994 ----- ----- 0.659 RESID 455 (S): ----- ----- -170.416 ----- ----- ----- RESID 456 (T): -116.651 ----- -163.774 ----- ----- ----- RESID 457 (W): -120.437 1.995 -173.769 -50.035 ----- ----- RESID 458 (E): ----- ----- ----- -54.038 ----- -6.540 RESID 460 (P): ----- -2.577 ----- -60.483 ----- ----- RESID 461 (Q): -109.979 ----- -172.367 -54.165 -26.070 ----- RESID 462 (E): ----- ----- ----- -55.606 ----- -7.034 RESID 463 (L): ----- ----- ----- ----- -35.217 ----- DATA CS_STAT_INFO N RMS: 115.770 ppm Count: 3 Average Difference: 115.689 +/- 5.295 ppm DATA CS_STAT_INFO HA RMS: 0.716 ppm Count: 28 Average Difference: 0.240 +/- 0.687 ppm DATA CS_STAT_INFO C RMS: 170.702 ppm Count: 5 Average Difference: 170.664 +/- 4.047 ppm DATA CS_STAT_INFO CA RMS: 54.969 ppm Count: 5 Average Difference: 54.866 +/- 3.762 ppm DATA CS_STAT_INFO CB RMS: 30.983 ppm Count: 2 Average Difference: 30.644 +/- 6.467 ppm DATA CS_STAT_INFO HN RMS: 1.916 ppm Count: 27 Average Difference: 0.468 +/- 1.893 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.709 -0.550 RESID 429 (A): H 8.092 8.092 8.189 -0.097 RESID 430 (T): HA 4.095 4.095 4.345 -0.250 RESID 430 (T): H 8.045 8.045 8.522 -0.477 RESID 431 (A): HA 4.148 4.148 4.706 -0.558 RESID 431 (A): H 8.170 8.170 8.402 -0.232 RESID 432 (V): HA 3.892 3.892 4.446 -0.554 RESID 432 (V): H 8.039 8.039 8.638 -0.599 RESID 433 (S): HA 4.294 4.294 4.500 -0.206 RESID 433 (S): H 8.221 8.221 8.418 -0.197 RESID 434 (E): HA 3.987 3.987 4.188 -0.201 RESID 434 (E): H 8.644 8.644 8.234 0.410 RESID 435 (W): HA 5.114 5.114 4.698 0.416 RESID 435 (W): H 8.059 8.059 7.415 0.644 RESID 436 (T): HA 4.327 4.327 4.541 -0.214 RESID 436 (T): H 9.307 9.307 7.964 1.343 RESID 437 (E): HA 4.182 4.182 4.527 -0.345 RESID 437 (E): H 8.375 8.375 8.440 -0.065 RESID 438 (Y): HA 4.369 4.369 4.535 -0.166 RESID 438 (Y): H 8.435 8.435 8.608 -0.173 RESID 439 (K): HA 5.254 5.254 5.650 -0.396 RESID 439 (K): H 8.007 8.007 8.312 -0.305 RESID 440 (T): HA 4.594 4.594 4.621 -0.027 RESID 440 (T): H 9.086 9.086 8.405 0.681 RESID 441 (A): HA 3.965 3.965 4.063 -0.098 RESID 441 (A): H 9.053 9.053 8.759 0.294 RESID 442 (D): HA 4.459 4.459 4.553 -0.094 RESID 442 (D): H 7.879 7.879 8.131 -0.252 RESID 443 (G): H 7.816 7.816 8.370 -0.554 RESID 444 (K): HA 4.357 4.357 4.388 -0.031 RESID 444 (K): H 7.732 7.732 8.180 -0.448 RESID 445 (T): HA 4.780 4.780 4.785 -0.005 RESID 445 (T): H 8.542 8.542 8.483 0.059 RESID 446 (Y): HA 4.480 4.480 4.641 -0.161 RESID 446 (Y): H 8.546 8.546 7.721 0.825 RESID 447 (Y): HA 4.961 4.961 5.005 -0.044 RESID 447 (Y): H 8.684 8.684 9.036 -0.352 RESID 448 (Y): HA 5.396 5.396 5.693 -0.297 RESID 448 (Y): H 9.194 9.194 8.407 0.787 RESID 449 (N): HA 4.043 4.043 4.800 -0.757 RESID 449 (N): H 8.054 8.054 7.884 0.170 RESID 450 (N): HA 3.981 3.981 4.919 -0.938 RESID 450 (N): H 8.328 8.328 8.620 -0.292 RESID 451 (R): HA 4.059 4.059 4.433 -0.374 RESID 451 (R): H 8.219 8.219 9.012 -0.793 RESID 452 (T): HA 3.851 3.851 4.242 -0.391 RESID 452 (T): H 7.646 7.646 7.912 -0.266 RESID 453 (L): HA 3.422 3.422 3.722 -0.300 RESID 453 (L): C 1.549 1.549 174.716 -173.167 RESID 453 (L): H 7.729 7.729 7.169 0.560 RESID 455 (S): C 3.421 3.421 173.839 -170.418 RESID 456 (T): N 2.966 2.966 119.543 -116.577 RESID 456 (T): C 9.917 9.917 174.706 -164.789 RESID 457 (W): N 6.712 6.712 127.368 -120.656 RESID 457 (W): HA 6.846 6.846 4.783 2.063 RESID 457 (W): C 2.500 2.500 176.525 -174.025 RESID 457 (W): CA 7.107 7.107 58.090 -50.983 RESID 458 (E): CA 1.155 1.155 55.516 -54.361 RESID 458 (E): H 1.242 1.242 7.741 -6.499 RESID 460 (P): HA 1.733 1.733 3.948 -2.215 RESID 460 (P): CA 1.807 1.807 63.083 -61.276 RESID 461 (Q): N 8.876 8.876 122.261 -113.385 RESID 461 (Q): C 4.192 4.192 176.808 -172.616 RESID 461 (Q): CA 3.933 3.933 58.626 -54.693 RESID 461 (Q): CB 1.843 1.843 28.566 -26.723 RESID 462 (E): CA 1.056 1.056 56.402 -55.346 RESID 462 (E): H 1.135 1.135 8.229 -7.094 RESID 463 (L): CB 7.439 7.439 42.601 -35.162 N HA C CA CB H RESID 430 (T): ----- -0.250 ----- ----- ----- -0.477 RESID 431 (A): ----- -0.558 ----- ----- ----- -0.232 RESID 432 (V): ----- -0.554 ----- ----- ----- -0.599 RESID 433 (S): ----- -0.206 ----- ----- ----- -0.197 RESID 434 (E): ----- -0.201 ----- ----- ----- 0.410 RESID 435 (W): ----- 0.416 ----- ----- ----- 0.644 RESID 436 (T): ----- -0.214 ----- ----- ----- 1.343 RESID 437 (E): ----- -0.345 ----- ----- ----- -0.065 RESID 438 (Y): ----- -0.166 ----- ----- ----- -0.173 RESID 439 (K): ----- -0.396 ----- ----- ----- -0.305 RESID 440 (T): ----- -0.027 ----- ----- ----- 0.681 RESID 441 (A): ----- -0.098 ----- ----- ----- 0.294 RESID 442 (D): ----- -0.094 ----- ----- ----- -0.252 RESID 443 (G): ----- ----- ----- ----- ----- -0.554 RESID 444 (K): ----- -0.031 ----- ----- ----- -0.448 RESID 445 (T): ----- -0.005 ----- ----- ----- 0.059 RESID 446 (Y): ----- -0.161 ----- ----- ----- 0.825 RESID 447 (Y): ----- -0.044 ----- ----- ----- -0.352 RESID 448 (Y): ----- -0.297 ----- ----- ----- 0.787 RESID 449 (N): ----- -0.757 ----- ----- ----- 0.170 RESID 450 (N): ----- -0.938 ----- ----- ----- -0.292 RESID 451 (R): ----- -0.374 ----- ----- ----- -0.793 RESID 452 (T): ----- -0.391 ----- ----- ----- -0.266 RESID 453 (L): ----- -0.300 -173.167 ----- ----- 0.560 RESID 455 (S): ----- ----- -170.418 ----- ----- ----- RESID 456 (T): -116.577 ----- -164.789 ----- ----- ----- RESID 457 (W): -120.656 2.063 -174.025 -50.983 ----- ----- RESID 458 (E): ----- ----- ----- -54.361 ----- -6.499 RESID 460 (P): ----- -2.215 ----- -61.276 ----- ----- RESID 461 (Q): -113.385 ----- -172.616 -54.693 -26.723 ----- RESID 462 (E): ----- ----- ----- -55.346 ----- -7.094 RESID 463 (L): ----- ----- ----- ----- -35.162 ----- DATA CS_STAT_INFO N RMS: 116.911 ppm Count: 3 Average Difference: 116.873 +/- 3.645 ppm DATA CS_STAT_INFO HA RMS: 0.678 ppm Count: 28 Average Difference: 0.234 +/- 0.648 ppm DATA CS_STAT_INFO C RMS: 171.035 ppm Count: 5 Average Difference: 171.003 +/- 3.721 ppm DATA CS_STAT_INFO CA RMS: 55.432 ppm Count: 5 Average Difference: 55.332 +/- 3.728 ppm DATA CS_STAT_INFO CB RMS: 31.229 ppm Count: 2 Average Difference: 30.942 +/- 5.968 ppm DATA CS_STAT_INFO HN RMS: 1.919 ppm Count: 27 Average Difference: 0.479 +/- 1.894 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 3.974 0.185 RESID 429 (A): H 8.092 8.092 8.312 -0.220 RESID 430 (T): HA 4.095 4.095 4.377 -0.282 RESID 430 (T): H 8.045 8.045 7.937 0.108 RESID 431 (A): HA 4.148 4.148 4.421 -0.274 RESID 431 (A): H 8.170 8.170 7.909 0.261 RESID 432 (V): HA 3.892 3.892 4.125 -0.233 RESID 432 (V): H 8.039 8.039 7.780 0.259 RESID 433 (S): HA 4.294 4.294 4.659 -0.365 RESID 433 (S): H 8.221 8.221 8.539 -0.318 RESID 434 (E): HA 3.987 3.987 4.258 -0.271 RESID 434 (E): H 8.644 8.644 8.386 0.258 RESID 435 (W): HA 5.114 5.114 4.772 0.342 RESID 435 (W): H 8.059 8.059 7.946 0.113 RESID 436 (T): HA 4.327 4.327 4.571 -0.244 RESID 436 (T): H 9.307 9.307 8.078 1.229 RESID 437 (E): HA 4.182 4.182 4.582 -0.400 RESID 437 (E): H 8.375 8.375 8.482 -0.107 RESID 438 (Y): HA 4.369 4.369 4.568 -0.199 RESID 438 (Y): H 8.435 8.435 8.610 -0.175 RESID 439 (K): HA 5.254 5.254 5.579 -0.325 RESID 439 (K): H 8.007 8.007 8.378 -0.371 RESID 440 (T): HA 4.594 4.594 4.628 -0.034 RESID 440 (T): H 9.086 9.086 8.430 0.656 RESID 441 (A): HA 3.965 3.965 4.092 -0.127 RESID 441 (A): H 9.053 9.053 8.734 0.319 RESID 442 (D): HA 4.459 4.459 4.578 -0.119 RESID 442 (D): H 7.879 7.879 8.013 -0.134 RESID 443 (G): H 7.816 7.816 8.321 -0.505 RESID 444 (K): HA 4.357 4.357 4.389 -0.032 RESID 444 (K): H 7.732 7.732 8.177 -0.445 RESID 445 (T): HA 4.780 4.780 4.801 -0.021 RESID 445 (T): H 8.542 8.542 8.389 0.153 RESID 446 (Y): HA 4.480 4.480 4.703 -0.223 RESID 446 (Y): H 8.546 8.546 7.871 0.675 RESID 447 (Y): HA 4.961 4.961 5.041 -0.080 RESID 447 (Y): H 8.684 8.684 9.199 -0.515 RESID 448 (Y): HA 5.396 5.396 5.834 -0.438 RESID 448 (Y): H 9.194 9.194 8.504 0.690 RESID 449 (N): HA 4.043 4.043 4.829 -0.786 RESID 449 (N): H 8.054 8.054 7.948 0.106 RESID 450 (N): HA 3.981 3.981 4.974 -0.993 RESID 450 (N): H 8.328 8.328 8.809 -0.481 RESID 451 (R): HA 4.059 4.059 4.549 -0.490 RESID 451 (R): H 8.219 8.219 9.153 -0.934 RESID 452 (T): HA 3.851 3.851 4.265 -0.414 RESID 452 (T): H 7.646 7.646 7.646 -0.000 RESID 453 (L): HA 3.422 3.422 3.565 -0.143 RESID 453 (L): C 1.549 1.549 174.791 -173.242 RESID 453 (L): H 7.729 7.729 7.107 0.622 RESID 455 (S): C 3.421 3.421 173.752 -170.331 RESID 456 (T): N 2.966 2.966 119.459 -116.493 RESID 456 (T): C 9.917 9.917 174.522 -164.605 RESID 457 (W): N 6.712 6.712 126.694 -119.982 RESID 457 (W): HA 6.846 6.846 4.784 2.062 RESID 457 (W): C 2.500 2.500 176.312 -173.812 RESID 457 (W): CA 7.107 7.107 57.587 -50.480 RESID 458 (E): CA 1.155 1.155 54.982 -53.827 RESID 458 (E): H 1.242 1.242 7.696 -6.454 RESID 460 (P): HA 1.733 1.733 4.363 -2.630 RESID 460 (P): CA 1.807 1.807 62.093 -60.286 RESID 461 (Q): N 8.876 8.876 117.982 -109.106 RESID 461 (Q): C 4.192 4.192 176.857 -172.665 RESID 461 (Q): CA 3.933 3.933 58.478 -54.545 RESID 461 (Q): CB 1.843 1.843 28.033 -26.190 RESID 462 (E): CA 1.056 1.056 56.709 -55.653 RESID 462 (E): H 1.135 1.135 8.486 -7.351 RESID 463 (L): CB 7.439 7.439 41.989 -34.550 N HA C CA CB H RESID 430 (T): ----- -0.282 ----- ----- ----- 0.108 RESID 431 (A): ----- -0.274 ----- ----- ----- 0.261 RESID 432 (V): ----- -0.233 ----- ----- ----- 0.259 RESID 433 (S): ----- -0.365 ----- ----- ----- -0.318 RESID 434 (E): ----- -0.271 ----- ----- ----- 0.258 RESID 435 (W): ----- 0.342 ----- ----- ----- 0.113 RESID 436 (T): ----- -0.244 ----- ----- ----- 1.229 RESID 437 (E): ----- -0.400 ----- ----- ----- -0.107 RESID 438 (Y): ----- -0.199 ----- ----- ----- -0.175 RESID 439 (K): ----- -0.325 ----- ----- ----- -0.371 RESID 440 (T): ----- -0.034 ----- ----- ----- 0.656 RESID 441 (A): ----- -0.127 ----- ----- ----- 0.319 RESID 442 (D): ----- -0.119 ----- ----- ----- -0.134 RESID 443 (G): ----- ----- ----- ----- ----- -0.505 RESID 444 (K): ----- -0.032 ----- ----- ----- -0.445 RESID 445 (T): ----- -0.021 ----- ----- ----- 0.153 RESID 446 (Y): ----- -0.223 ----- ----- ----- 0.675 RESID 447 (Y): ----- -0.080 ----- ----- ----- -0.515 RESID 448 (Y): ----- -0.438 ----- ----- ----- 0.690 RESID 449 (N): ----- -0.786 ----- ----- ----- 0.106 RESID 450 (N): ----- -0.993 ----- ----- ----- -0.481 RESID 451 (R): ----- -0.490 ----- ----- ----- -0.934 RESID 452 (T): ----- -0.414 ----- ----- ----- -0.000 RESID 453 (L): ----- -0.143 -173.242 ----- ----- 0.622 RESID 455 (S): ----- ----- -170.331 ----- ----- ----- RESID 456 (T): -116.493 ----- -164.605 ----- ----- ----- RESID 457 (W): -119.982 2.062 -173.812 -50.480 ----- ----- RESID 458 (E): ----- ----- ----- -53.827 ----- -6.454 RESID 460 (P): ----- -2.630 ----- -60.286 ----- ----- RESID 461 (Q): -109.106 ----- -172.665 -54.545 -26.190 ----- RESID 462 (E): ----- ----- ----- -55.653 ----- -7.351 RESID 463 (L): ----- ----- ----- ----- -34.550 ----- DATA CS_STAT_INFO N RMS: 115.283 ppm Count: 3 Average Difference: 115.194 +/- 5.553 ppm DATA CS_STAT_INFO HA RMS: 0.721 ppm Count: 28 Average Difference: 0.230 +/- 0.696 ppm DATA CS_STAT_INFO C RMS: 170.964 ppm Count: 5 Average Difference: 170.931 +/- 3.776 ppm DATA CS_STAT_INFO CA RMS: 55.050 ppm Count: 5 Average Difference: 54.958 +/- 3.549 ppm DATA CS_STAT_INFO CB RMS: 30.657 ppm Count: 2 Average Difference: 30.370 +/- 5.911 ppm DATA CS_STAT_INFO HN RMS: 1.939 ppm Count: 27 Average Difference: 0.465 +/- 1.918 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.783 -0.624 RESID 429 (A): H 8.092 8.092 8.268 -0.176 RESID 430 (T): HA 4.095 4.095 4.354 -0.259 RESID 430 (T): H 8.045 8.045 8.594 -0.549 RESID 431 (A): HA 4.148 4.148 4.592 -0.444 RESID 431 (A): H 8.170 8.170 7.850 0.320 RESID 432 (V): HA 3.892 3.892 4.541 -0.649 RESID 432 (V): H 8.039 8.039 8.425 -0.386 RESID 433 (S): HA 4.294 4.294 4.625 -0.331 RESID 433 (S): H 8.221 8.221 8.812 -0.591 RESID 434 (E): HA 3.987 3.987 4.250 -0.263 RESID 434 (E): H 8.644 8.644 8.542 0.102 RESID 435 (W): HA 5.114 5.114 4.703 0.411 RESID 435 (W): H 8.059 8.059 7.957 0.102 RESID 436 (T): HA 4.327 4.327 4.471 -0.144 RESID 436 (T): H 9.307 9.307 8.084 1.223 RESID 437 (E): HA 4.182 4.182 4.568 -0.386 RESID 437 (E): H 8.375 8.375 8.613 -0.238 RESID 438 (Y): HA 4.369 4.369 4.583 -0.214 RESID 438 (Y): H 8.435 8.435 8.357 0.078 RESID 439 (K): HA 5.254 5.254 5.685 -0.431 RESID 439 (K): H 8.007 8.007 8.405 -0.398 RESID 440 (T): HA 4.594 4.594 4.641 -0.047 RESID 440 (T): H 9.086 9.086 8.377 0.709 RESID 441 (A): HA 3.965 3.965 4.135 -0.170 RESID 441 (A): H 9.053 9.053 8.872 0.181 RESID 442 (D): HA 4.459 4.459 4.584 -0.125 RESID 442 (D): H 7.879 7.879 8.030 -0.151 RESID 443 (G): H 7.816 7.816 8.338 -0.522 RESID 444 (K): HA 4.357 4.357 4.391 -0.034 RESID 444 (K): H 7.732 7.732 7.893 -0.161 RESID 445 (T): HA 4.780 4.780 4.826 -0.046 RESID 445 (T): H 8.542 8.542 8.498 0.044 RESID 446 (Y): HA 4.480 4.480 4.635 -0.155 RESID 446 (Y): H 8.546 8.546 7.869 0.677 RESID 447 (Y): HA 4.961 4.961 4.971 -0.010 RESID 447 (Y): H 8.684 8.684 9.087 -0.403 RESID 448 (Y): HA 5.396 5.396 5.732 -0.336 RESID 448 (Y): H 9.194 9.194 8.330 0.864 RESID 449 (N): HA 4.043 4.043 4.725 -0.682 RESID 449 (N): H 8.054 8.054 7.750 0.304 RESID 450 (N): HA 3.981 3.981 4.979 -0.998 RESID 450 (N): H 8.328 8.328 8.806 -0.478 RESID 451 (R): HA 4.059 4.059 4.491 -0.432 RESID 451 (R): H 8.219 8.219 9.180 -0.961 RESID 452 (T): HA 3.851 3.851 4.250 -0.399 RESID 452 (T): H 7.646 7.646 7.556 0.090 RESID 453 (L): HA 3.422 3.422 3.563 -0.141 RESID 453 (L): C 1.549 1.549 174.761 -173.212 RESID 453 (L): H 7.729 7.729 7.121 0.608 RESID 455 (S): C 3.421 3.421 173.716 -170.295 RESID 456 (T): N 2.966 2.966 118.822 -115.856 RESID 456 (T): C 9.917 9.917 174.420 -164.503 RESID 457 (W): N 6.712 6.712 127.339 -120.627 RESID 457 (W): HA 6.846 6.846 4.873 1.973 RESID 457 (W): C 2.500 2.500 176.367 -173.867 RESID 457 (W): CA 7.107 7.107 57.302 -50.195 RESID 458 (E): CA 1.155 1.155 54.532 -53.377 RESID 458 (E): H 1.242 1.242 7.807 -6.565 RESID 460 (P): HA 1.733 1.733 4.433 -2.700 RESID 460 (P): CA 1.807 1.807 62.000 -60.193 RESID 461 (Q): N 8.876 8.876 118.830 -109.954 RESID 461 (Q): C 4.192 4.192 177.283 -173.091 RESID 461 (Q): CA 3.933 3.933 58.753 -54.820 RESID 461 (Q): CB 1.843 1.843 28.046 -26.203 RESID 462 (E): CA 1.056 1.056 57.728 -56.672 RESID 462 (E): H 1.135 1.135 8.526 -7.391 RESID 463 (L): CB 7.439 7.439 42.584 -35.145 N HA C CA CB H RESID 430 (T): ----- -0.259 ----- ----- ----- -0.549 RESID 431 (A): ----- -0.444 ----- ----- ----- 0.320 RESID 432 (V): ----- -0.649 ----- ----- ----- -0.386 RESID 433 (S): ----- -0.331 ----- ----- ----- -0.591 RESID 434 (E): ----- -0.263 ----- ----- ----- 0.102 RESID 435 (W): ----- 0.411 ----- ----- ----- 0.102 RESID 436 (T): ----- -0.144 ----- ----- ----- 1.223 RESID 437 (E): ----- -0.386 ----- ----- ----- -0.238 RESID 438 (Y): ----- -0.214 ----- ----- ----- 0.078 RESID 439 (K): ----- -0.431 ----- ----- ----- -0.398 RESID 440 (T): ----- -0.047 ----- ----- ----- 0.709 RESID 441 (A): ----- -0.170 ----- ----- ----- 0.181 RESID 442 (D): ----- -0.125 ----- ----- ----- -0.151 RESID 443 (G): ----- ----- ----- ----- ----- -0.522 RESID 444 (K): ----- -0.034 ----- ----- ----- -0.161 RESID 445 (T): ----- -0.046 ----- ----- ----- 0.044 RESID 446 (Y): ----- -0.155 ----- ----- ----- 0.677 RESID 447 (Y): ----- -0.010 ----- ----- ----- -0.403 RESID 448 (Y): ----- -0.336 ----- ----- ----- 0.864 RESID 449 (N): ----- -0.682 ----- ----- ----- 0.304 RESID 450 (N): ----- -0.998 ----- ----- ----- -0.478 RESID 451 (R): ----- -0.432 ----- ----- ----- -0.961 RESID 452 (T): ----- -0.399 ----- ----- ----- 0.090 RESID 453 (L): ----- -0.141 -173.212 ----- ----- 0.608 RESID 455 (S): ----- ----- -170.295 ----- ----- ----- RESID 456 (T): -115.856 ----- -164.503 ----- ----- ----- RESID 457 (W): -120.627 1.973 -173.867 -50.195 ----- ----- RESID 458 (E): ----- ----- ----- -53.377 ----- -6.565 RESID 460 (P): ----- -2.700 ----- -60.193 ----- ----- RESID 461 (Q): -109.954 ----- -173.091 -54.820 -26.203 ----- RESID 462 (E): ----- ----- ----- -56.672 ----- -7.391 RESID 463 (L): ----- ----- ----- ----- -35.145 ----- DATA CS_STAT_INFO N RMS: 115.561 ppm Count: 3 Average Difference: 115.479 +/- 5.346 ppm DATA CS_STAT_INFO HA RMS: 0.736 ppm Count: 28 Average Difference: 0.270 +/- 0.698 ppm DATA CS_STAT_INFO C RMS: 171.029 ppm Count: 5 Average Difference: 170.994 +/- 3.879 ppm DATA CS_STAT_INFO CA RMS: 55.152 ppm Count: 5 Average Difference: 55.051 +/- 3.725 ppm DATA CS_STAT_INFO CB RMS: 30.998 ppm Count: 2 Average Difference: 30.674 +/- 6.323 ppm DATA CS_STAT_INFO HN RMS: 1.965 ppm Count: 27 Average Difference: 0.506 +/- 1.935 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.632 -0.473 RESID 429 (A): H 8.092 8.092 7.850 0.242 RESID 430 (T): HA 4.095 4.095 4.241 -0.146 RESID 430 (T): H 8.045 8.045 8.281 -0.236 RESID 431 (A): HA 4.148 4.148 3.978 0.170 RESID 431 (A): H 8.170 8.170 8.279 -0.109 RESID 432 (V): HA 3.892 3.892 4.442 -0.550 RESID 432 (V): H 8.039 8.039 8.309 -0.270 RESID 433 (S): HA 4.294 4.294 4.607 -0.313 RESID 433 (S): H 8.221 8.221 8.546 -0.325 RESID 434 (E): HA 3.987 3.987 4.159 -0.172 RESID 434 (E): H 8.644 8.644 8.460 0.184 RESID 435 (W): HA 5.114 5.114 4.667 0.447 RESID 435 (W): H 8.059 8.059 7.949 0.110 RESID 436 (T): HA 4.327 4.327 4.459 -0.132 RESID 436 (T): H 9.307 9.307 8.122 1.185 RESID 437 (E): HA 4.182 4.182 4.604 -0.422 RESID 437 (E): H 8.375 8.375 8.454 -0.079 RESID 438 (Y): HA 4.369 4.369 4.622 -0.253 RESID 438 (Y): H 8.435 8.435 8.443 -0.008 RESID 439 (K): HA 5.254 5.254 5.670 -0.416 RESID 439 (K): H 8.007 8.007 8.455 -0.448 RESID 440 (T): HA 4.594 4.594 4.767 -0.173 RESID 440 (T): H 9.086 9.086 8.465 0.621 RESID 441 (A): HA 3.965 3.965 4.162 -0.197 RESID 441 (A): H 9.053 9.053 8.745 0.308 RESID 442 (D): HA 4.459 4.459 4.636 -0.177 RESID 442 (D): H 7.879 7.879 8.223 -0.344 RESID 443 (G): H 7.816 7.816 8.447 -0.631 RESID 444 (K): HA 4.357 4.357 4.550 -0.193 RESID 444 (K): H 7.732 7.732 7.823 -0.091 RESID 445 (T): HA 4.780 4.780 4.936 -0.156 RESID 445 (T): H 8.542 8.542 8.724 -0.182 RESID 446 (Y): HA 4.480 4.480 4.523 -0.043 RESID 446 (Y): H 8.546 8.546 7.927 0.619 RESID 447 (Y): HA 4.961 4.961 5.019 -0.058 RESID 447 (Y): H 8.684 8.684 9.085 -0.401 RESID 448 (Y): HA 5.396 5.396 5.781 -0.385 RESID 448 (Y): H 9.194 9.194 8.159 1.035 RESID 449 (N): HA 4.043 4.043 4.665 -0.622 RESID 449 (N): H 8.054 8.054 7.737 0.317 RESID 450 (N): HA 3.981 3.981 4.875 -0.894 RESID 450 (N): H 8.328 8.328 8.885 -0.557 RESID 451 (R): HA 4.059 4.059 4.479 -0.420 RESID 451 (R): H 8.219 8.219 9.144 -0.925 RESID 452 (T): HA 3.851 3.851 4.243 -0.392 RESID 452 (T): H 7.646 7.646 7.476 0.170 RESID 453 (L): HA 3.422 3.422 3.577 -0.155 RESID 453 (L): C 1.549 1.549 174.695 -173.146 RESID 453 (L): H 7.729 7.729 7.090 0.639 RESID 455 (S): C 3.421 3.421 173.811 -170.390 RESID 456 (T): N 2.966 2.966 119.046 -116.080 RESID 456 (T): C 9.917 9.917 174.598 -164.681 RESID 457 (W): N 6.712 6.712 127.602 -120.890 RESID 457 (W): HA 6.846 6.846 4.809 2.037 RESID 457 (W): C 2.500 2.500 176.381 -173.881 RESID 457 (W): CA 7.107 7.107 57.767 -50.660 RESID 458 (E): CA 1.155 1.155 54.922 -53.767 RESID 458 (E): H 1.242 1.242 7.746 -6.504 RESID 460 (P): HA 1.733 1.733 4.397 -2.664 RESID 460 (P): CA 1.807 1.807 62.280 -60.473 RESID 461 (Q): N 8.876 8.876 118.530 -109.654 RESID 461 (Q): C 4.192 4.192 177.100 -172.908 RESID 461 (Q): CA 3.933 3.933 58.571 -54.638 RESID 461 (Q): CB 1.843 1.843 27.799 -25.956 RESID 462 (E): CA 1.056 1.056 57.422 -56.366 RESID 462 (E): H 1.135 1.135 8.338 -7.203 RESID 463 (L): CB 7.439 7.439 42.340 -34.901 N HA C CA CB H RESID 430 (T): ----- -0.146 ----- ----- ----- -0.236 RESID 431 (A): ----- 0.170 ----- ----- ----- -0.109 RESID 432 (V): ----- -0.550 ----- ----- ----- -0.270 RESID 433 (S): ----- -0.313 ----- ----- ----- -0.325 RESID 434 (E): ----- -0.172 ----- ----- ----- 0.184 RESID 435 (W): ----- 0.447 ----- ----- ----- 0.110 RESID 436 (T): ----- -0.132 ----- ----- ----- 1.185 RESID 437 (E): ----- -0.422 ----- ----- ----- -0.079 RESID 438 (Y): ----- -0.253 ----- ----- ----- -0.008 RESID 439 (K): ----- -0.416 ----- ----- ----- -0.448 RESID 440 (T): ----- -0.173 ----- ----- ----- 0.621 RESID 441 (A): ----- -0.197 ----- ----- ----- 0.308 RESID 442 (D): ----- -0.177 ----- ----- ----- -0.344 RESID 443 (G): ----- ----- ----- ----- ----- -0.631 RESID 444 (K): ----- -0.193 ----- ----- ----- -0.091 RESID 445 (T): ----- -0.156 ----- ----- ----- -0.182 RESID 446 (Y): ----- -0.043 ----- ----- ----- 0.619 RESID 447 (Y): ----- -0.058 ----- ----- ----- -0.401 RESID 448 (Y): ----- -0.385 ----- ----- ----- 1.035 RESID 449 (N): ----- -0.622 ----- ----- ----- 0.317 RESID 450 (N): ----- -0.894 ----- ----- ----- -0.557 RESID 451 (R): ----- -0.420 ----- ----- ----- -0.925 RESID 452 (T): ----- -0.392 ----- ----- ----- 0.170 RESID 453 (L): ----- -0.155 -173.146 ----- ----- 0.639 RESID 455 (S): ----- ----- -170.390 ----- ----- ----- RESID 456 (T): -116.080 ----- -164.681 ----- ----- ----- RESID 457 (W): -120.890 2.037 -173.881 -50.660 ----- ----- RESID 458 (E): ----- ----- ----- -53.767 ----- -6.504 RESID 460 (P): ----- -2.664 ----- -60.473 ----- ----- RESID 461 (Q): -109.654 ----- -172.908 -54.638 -25.956 ----- RESID 462 (E): ----- ----- ----- -56.366 ----- -7.203 RESID 463 (L): ----- ----- ----- ----- -34.901 ----- DATA CS_STAT_INFO N RMS: 115.633 ppm Count: 3 Average Difference: 115.541 +/- 5.637 ppm DATA CS_STAT_INFO HA RMS: 0.723 ppm Count: 28 Average Difference: 0.228 +/- 0.699 ppm DATA CS_STAT_INFO C RMS: 171.034 ppm Count: 5 Average Difference: 171.001 +/- 3.770 ppm DATA CS_STAT_INFO CA RMS: 55.275 ppm Count: 5 Average Difference: 55.181 +/- 3.610 ppm DATA CS_STAT_INFO CB RMS: 30.755 ppm Count: 2 Average Difference: 30.428 +/- 6.325 ppm DATA CS_STAT_INFO HN RMS: 1.929 ppm Count: 27 Average Difference: 0.477 +/- 1.905 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.516 -0.357 RESID 429 (A): H 8.092 8.092 8.197 -0.105 RESID 430 (T): HA 4.095 4.095 3.793 0.301 RESID 430 (T): H 8.045 8.045 8.566 -0.521 RESID 431 (A): HA 4.148 4.148 4.533 -0.385 RESID 431 (A): H 8.170 8.170 8.002 0.168 RESID 432 (V): HA 3.892 3.892 4.436 -0.544 RESID 432 (V): H 8.039 8.039 8.487 -0.448 RESID 433 (S): HA 4.294 4.294 4.663 -0.369 RESID 433 (S): H 8.221 8.221 8.680 -0.459 RESID 434 (E): HA 3.987 3.987 4.242 -0.256 RESID 434 (E): H 8.644 8.644 8.341 0.303 RESID 435 (W): HA 5.114 5.114 4.698 0.416 RESID 435 (W): H 8.059 8.059 7.921 0.138 RESID 436 (T): HA 4.327 4.327 4.495 -0.168 RESID 436 (T): H 9.307 9.307 8.050 1.257 RESID 437 (E): HA 4.182 4.182 4.554 -0.372 RESID 437 (E): H 8.375 8.375 8.414 -0.039 RESID 438 (Y): HA 4.369 4.369 4.597 -0.228 RESID 438 (Y): H 8.435 8.435 8.350 0.085 RESID 439 (K): HA 5.254 5.254 5.634 -0.380 RESID 439 (K): H 8.007 8.007 8.334 -0.327 RESID 440 (T): HA 4.594 4.594 4.622 -0.028 RESID 440 (T): H 9.086 9.086 8.376 0.710 RESID 441 (A): HA 3.965 3.965 4.067 -0.102 RESID 441 (A): H 9.053 9.053 8.733 0.320 RESID 442 (D): HA 4.459 4.459 4.580 -0.121 RESID 442 (D): H 7.879 7.879 8.062 -0.183 RESID 443 (G): H 7.816 7.816 8.278 -0.462 RESID 444 (K): HA 4.357 4.357 4.421 -0.064 RESID 444 (K): H 7.732 7.732 8.319 -0.587 RESID 445 (T): HA 4.780 4.780 4.740 0.040 RESID 445 (T): H 8.542 8.542 8.549 -0.007 RESID 446 (Y): HA 4.480 4.480 4.566 -0.086 RESID 446 (Y): H 8.546 8.546 7.920 0.626 RESID 447 (Y): HA 4.961 4.961 4.986 -0.025 RESID 447 (Y): H 8.684 8.684 9.039 -0.355 RESID 448 (Y): HA 5.396 5.396 5.826 -0.430 RESID 448 (Y): H 9.194 9.194 8.371 0.823 RESID 449 (N): HA 4.043 4.043 4.757 -0.714 RESID 449 (N): H 8.054 8.054 7.908 0.146 RESID 450 (N): HA 3.981 3.981 4.975 -0.994 RESID 450 (N): H 8.328 8.328 8.864 -0.536 RESID 451 (R): HA 4.059 4.059 4.546 -0.487 RESID 451 (R): H 8.219 8.219 9.118 -0.899 RESID 452 (T): HA 3.851 3.851 4.275 -0.424 RESID 452 (T): H 7.646 7.646 7.621 0.025 RESID 453 (L): HA 3.422 3.422 3.577 -0.155 RESID 453 (L): C 1.549 1.549 174.691 -173.142 RESID 453 (L): H 7.729 7.729 7.062 0.667 RESID 455 (S): C 3.421 3.421 173.670 -170.249 RESID 456 (T): N 2.966 2.966 118.128 -115.162 RESID 456 (T): C 9.917 9.917 174.168 -164.251 RESID 457 (W): N 6.712 6.712 127.544 -120.832 RESID 457 (W): HA 6.846 6.846 4.823 2.023 RESID 457 (W): C 2.500 2.500 176.071 -173.571 RESID 457 (W): CA 7.107 7.107 57.377 -50.270 RESID 458 (E): CA 1.155 1.155 54.666 -53.511 RESID 458 (E): H 1.242 1.242 7.882 -6.640 RESID 460 (P): HA 1.733 1.733 4.364 -2.631 RESID 460 (P): CA 1.807 1.807 62.231 -60.424 RESID 461 (Q): N 8.876 8.876 119.434 -110.558 RESID 461 (Q): C 4.192 4.192 177.288 -173.096 RESID 461 (Q): CA 3.933 3.933 58.387 -54.454 RESID 461 (Q): CB 1.843 1.843 27.910 -26.067 RESID 462 (E): CA 1.056 1.056 56.865 -55.809 RESID 462 (E): H 1.135 1.135 8.534 -7.399 RESID 463 (L): CB 7.439 7.439 42.279 -34.840 N HA C CA CB H RESID 430 (T): ----- 0.301 ----- ----- ----- -0.521 RESID 431 (A): ----- -0.385 ----- ----- ----- 0.168 RESID 432 (V): ----- -0.544 ----- ----- ----- -0.448 RESID 433 (S): ----- -0.369 ----- ----- ----- -0.459 RESID 434 (E): ----- -0.256 ----- ----- ----- 0.303 RESID 435 (W): ----- 0.416 ----- ----- ----- 0.138 RESID 436 (T): ----- -0.168 ----- ----- ----- 1.257 RESID 437 (E): ----- -0.372 ----- ----- ----- -0.039 RESID 438 (Y): ----- -0.228 ----- ----- ----- 0.085 RESID 439 (K): ----- -0.380 ----- ----- ----- -0.327 RESID 440 (T): ----- -0.028 ----- ----- ----- 0.710 RESID 441 (A): ----- -0.102 ----- ----- ----- 0.320 RESID 442 (D): ----- -0.121 ----- ----- ----- -0.183 RESID 443 (G): ----- ----- ----- ----- ----- -0.462 RESID 444 (K): ----- -0.064 ----- ----- ----- -0.587 RESID 445 (T): ----- 0.040 ----- ----- ----- -0.007 RESID 446 (Y): ----- -0.086 ----- ----- ----- 0.626 RESID 447 (Y): ----- -0.025 ----- ----- ----- -0.355 RESID 448 (Y): ----- -0.430 ----- ----- ----- 0.823 RESID 449 (N): ----- -0.714 ----- ----- ----- 0.146 RESID 450 (N): ----- -0.994 ----- ----- ----- -0.536 RESID 451 (R): ----- -0.487 ----- ----- ----- -0.899 RESID 452 (T): ----- -0.424 ----- ----- ----- 0.025 RESID 453 (L): ----- -0.155 -173.142 ----- ----- 0.667 RESID 455 (S): ----- ----- -170.249 ----- ----- ----- RESID 456 (T): -115.162 ----- -164.251 ----- ----- ----- RESID 457 (W): -120.832 2.023 -173.571 -50.270 ----- ----- RESID 458 (E): ----- ----- ----- -53.511 ----- -6.640 RESID 460 (P): ----- -2.631 ----- -60.424 ----- ----- RESID 461 (Q): -110.558 ----- -173.096 -54.454 -26.067 ----- RESID 462 (E): ----- ----- ----- -55.809 ----- -7.399 RESID 463 (L): ----- ----- ----- ----- -34.840 ----- DATA CS_STAT_INFO N RMS: 115.594 ppm Count: 3 Average Difference: 115.517 +/- 5.146 ppm DATA CS_STAT_INFO HA RMS: 0.725 ppm Count: 28 Average Difference: 0.230 +/- 0.700 ppm DATA CS_STAT_INFO C RMS: 170.898 ppm Count: 5 Average Difference: 170.862 +/- 3.925 ppm DATA CS_STAT_INFO CA RMS: 54.994 ppm Count: 5 Average Difference: 54.894 +/- 3.705 ppm DATA CS_STAT_INFO CB RMS: 30.768 ppm Count: 2 Average Difference: 30.453 +/- 6.203 ppm DATA CS_STAT_INFO HN RMS: 1.975 ppm Count: 27 Average Difference: 0.507 +/- 1.945 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.752 -0.593 RESID 429 (A): H 8.092 8.092 8.060 0.032 RESID 430 (T): HA 4.095 4.095 4.529 -0.434 RESID 430 (T): H 8.045 8.045 8.337 -0.292 RESID 431 (A): HA 4.148 4.148 4.692 -0.544 RESID 431 (A): H 8.170 8.170 8.504 -0.334 RESID 432 (V): HA 3.892 3.892 4.378 -0.486 RESID 432 (V): H 8.039 8.039 8.534 -0.495 RESID 433 (S): HA 4.294 4.294 4.481 -0.187 RESID 433 (S): H 8.221 8.221 7.883 0.338 RESID 434 (E): HA 3.987 3.987 4.218 -0.231 RESID 434 (E): H 8.644 8.644 8.454 0.190 RESID 435 (W): HA 5.114 5.114 4.714 0.400 RESID 435 (W): H 8.059 8.059 7.421 0.638 RESID 436 (T): HA 4.327 4.327 4.522 -0.195 RESID 436 (T): H 9.307 9.307 8.014 1.293 RESID 437 (E): HA 4.182 4.182 4.650 -0.468 RESID 437 (E): H 8.375 8.375 8.629 -0.254 RESID 438 (Y): HA 4.369 4.369 4.543 -0.174 RESID 438 (Y): H 8.435 8.435 8.260 0.175 RESID 439 (K): HA 5.254 5.254 5.661 -0.407 RESID 439 (K): H 8.007 8.007 8.336 -0.329 RESID 440 (T): HA 4.594 4.594 4.698 -0.104 RESID 440 (T): H 9.086 9.086 8.556 0.530 RESID 441 (A): HA 3.965 3.965 4.155 -0.190 RESID 441 (A): H 9.053 9.053 8.830 0.223 RESID 442 (D): HA 4.459 4.459 4.615 -0.156 RESID 442 (D): H 7.879 7.879 7.956 -0.077 RESID 443 (G): H 7.816 7.816 8.253 -0.437 RESID 444 (K): HA 4.357 4.357 4.478 -0.121 RESID 444 (K): H 7.732 7.732 8.260 -0.528 RESID 445 (T): HA 4.780 4.780 4.896 -0.116 RESID 445 (T): H 8.542 8.542 8.589 -0.047 RESID 446 (Y): HA 4.480 4.480 4.611 -0.131 RESID 446 (Y): H 8.546 8.546 7.956 0.590 RESID 447 (Y): HA 4.961 4.961 4.992 -0.031 RESID 447 (Y): H 8.684 8.684 9.096 -0.412 RESID 448 (Y): HA 5.396 5.396 5.661 -0.265 RESID 448 (Y): H 9.194 9.194 8.734 0.460 RESID 449 (N): HA 4.043 4.043 4.832 -0.789 RESID 449 (N): H 8.054 8.054 7.932 0.122 RESID 450 (N): HA 3.981 3.981 4.984 -1.003 RESID 450 (N): H 8.328 8.328 8.678 -0.349 RESID 451 (R): HA 4.059 4.059 4.414 -0.355 RESID 451 (R): H 8.219 8.219 9.090 -0.871 RESID 452 (T): HA 3.851 3.851 4.177 -0.326 RESID 452 (T): H 7.646 7.646 7.848 -0.202 RESID 453 (L): HA 3.422 3.422 3.827 -0.405 RESID 453 (L): C 1.549 1.549 174.711 -173.162 RESID 453 (L): H 7.729 7.729 7.281 0.448 RESID 455 (S): C 3.421 3.421 173.602 -170.181 RESID 456 (T): N 2.966 2.966 118.993 -116.027 RESID 456 (T): C 9.917 9.917 174.441 -164.524 RESID 457 (W): N 6.712 6.712 126.967 -120.255 RESID 457 (W): HA 6.846 6.846 4.784 2.062 RESID 457 (W): C 2.500 2.500 176.082 -173.582 RESID 457 (W): CA 7.107 7.107 57.657 -50.550 RESID 458 (E): CA 1.155 1.155 54.398 -53.243 RESID 458 (E): H 1.242 1.242 7.831 -6.589 RESID 460 (P): HA 1.733 1.733 3.918 -2.185 RESID 460 (P): CA 1.807 1.807 62.832 -61.025 RESID 461 (Q): N 8.876 8.876 122.053 -113.177 RESID 461 (Q): C 4.192 4.192 176.278 -172.086 RESID 461 (Q): CA 3.933 3.933 58.492 -54.559 RESID 461 (Q): CB 1.843 1.843 27.807 -25.964 RESID 462 (E): CA 1.056 1.056 56.190 -55.134 RESID 462 (E): H 1.135 1.135 8.068 -6.933 RESID 463 (L): CB 7.439 7.439 42.737 -35.298 N HA C CA CB H RESID 430 (T): ----- -0.434 ----- ----- ----- -0.292 RESID 431 (A): ----- -0.544 ----- ----- ----- -0.334 RESID 432 (V): ----- -0.486 ----- ----- ----- -0.495 RESID 433 (S): ----- -0.187 ----- ----- ----- 0.338 RESID 434 (E): ----- -0.231 ----- ----- ----- 0.190 RESID 435 (W): ----- 0.400 ----- ----- ----- 0.638 RESID 436 (T): ----- -0.195 ----- ----- ----- 1.293 RESID 437 (E): ----- -0.468 ----- ----- ----- -0.254 RESID 438 (Y): ----- -0.174 ----- ----- ----- 0.175 RESID 439 (K): ----- -0.407 ----- ----- ----- -0.329 RESID 440 (T): ----- -0.104 ----- ----- ----- 0.530 RESID 441 (A): ----- -0.190 ----- ----- ----- 0.223 RESID 442 (D): ----- -0.156 ----- ----- ----- -0.077 RESID 443 (G): ----- ----- ----- ----- ----- -0.437 RESID 444 (K): ----- -0.121 ----- ----- ----- -0.528 RESID 445 (T): ----- -0.116 ----- ----- ----- -0.047 RESID 446 (Y): ----- -0.131 ----- ----- ----- 0.590 RESID 447 (Y): ----- -0.031 ----- ----- ----- -0.412 RESID 448 (Y): ----- -0.265 ----- ----- ----- 0.460 RESID 449 (N): ----- -0.789 ----- ----- ----- 0.122 RESID 450 (N): ----- -1.003 ----- ----- ----- -0.349 RESID 451 (R): ----- -0.355 ----- ----- ----- -0.871 RESID 452 (T): ----- -0.326 ----- ----- ----- -0.202 RESID 453 (L): ----- -0.405 -173.162 ----- ----- 0.448 RESID 455 (S): ----- ----- -170.181 ----- ----- ----- RESID 456 (T): -116.027 ----- -164.524 ----- ----- ----- RESID 457 (W): -120.255 2.062 -173.582 -50.550 ----- ----- RESID 458 (E): ----- ----- ----- -53.243 ----- -6.589 RESID 460 (P): ----- -2.185 ----- -61.025 ----- ----- RESID 461 (Q): -113.177 ----- -172.086 -54.559 -25.964 ----- RESID 462 (E): ----- ----- ----- -55.134 ----- -6.933 RESID 463 (L): ----- ----- ----- ----- -35.298 ----- DATA CS_STAT_INFO N RMS: 116.523 ppm Count: 3 Average Difference: 116.486 +/- 3.561 ppm DATA CS_STAT_INFO HA RMS: 0.686 ppm Count: 28 Average Difference: 0.261 +/- 0.646 ppm DATA CS_STAT_INFO C RMS: 170.739 ppm Count: 5 Average Difference: 170.707 +/- 3.698 ppm DATA CS_STAT_INFO CA RMS: 55.010 ppm Count: 5 Average Difference: 54.902 +/- 3.852 ppm DATA CS_STAT_INFO CB RMS: 30.984 ppm Count: 2 Average Difference: 30.631 +/- 6.600 ppm DATA CS_STAT_INFO HN RMS: 1.896 ppm Count: 27 Average Difference: 0.486 +/- 1.867 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 3.986 0.173 RESID 429 (A): H 8.092 8.092 8.416 -0.324 RESID 430 (T): HA 4.095 4.095 3.944 0.151 RESID 430 (T): H 8.045 8.045 8.602 -0.557 RESID 431 (A): HA 4.148 4.148 4.342 -0.194 RESID 431 (A): H 8.170 8.170 7.959 0.211 RESID 432 (V): HA 3.892 3.892 4.273 -0.381 RESID 432 (V): H 8.039 8.039 8.367 -0.328 RESID 433 (S): HA 4.294 4.294 4.442 -0.148 RESID 433 (S): H 8.221 8.221 8.804 -0.583 RESID 434 (E): HA 3.987 3.987 4.179 -0.192 RESID 434 (E): H 8.644 8.644 8.193 0.451 RESID 435 (W): HA 5.114 5.114 4.721 0.393 RESID 435 (W): H 8.059 8.059 7.430 0.629 RESID 436 (T): HA 4.327 4.327 4.542 -0.215 RESID 436 (T): H 9.307 9.307 8.152 1.155 RESID 437 (E): HA 4.182 4.182 4.425 -0.243 RESID 437 (E): H 8.375 8.375 8.646 -0.271 RESID 438 (Y): HA 4.369 4.369 4.525 -0.156 RESID 438 (Y): H 8.435 8.435 8.518 -0.083 RESID 439 (K): HA 5.254 5.254 5.511 -0.257 RESID 439 (K): H 8.007 8.007 8.483 -0.476 RESID 440 (T): HA 4.594 4.594 4.702 -0.108 RESID 440 (T): H 9.086 9.086 8.770 0.316 RESID 441 (A): HA 3.965 3.965 4.191 -0.226 RESID 441 (A): H 9.053 9.053 8.679 0.374 RESID 442 (D): HA 4.459 4.459 4.541 -0.082 RESID 442 (D): H 7.879 7.879 7.981 -0.102 RESID 443 (G): H 7.816 7.816 8.568 -0.752 RESID 444 (K): HA 4.357 4.357 4.440 -0.083 RESID 444 (K): H 7.732 7.732 7.885 -0.153 RESID 445 (T): HA 4.780 4.780 5.006 -0.226 RESID 445 (T): H 8.542 8.542 8.488 0.054 RESID 446 (Y): HA 4.480 4.480 4.462 0.018 RESID 446 (Y): H 8.546 8.546 7.684 0.862 RESID 447 (Y): HA 4.961 4.961 4.982 -0.021 RESID 447 (Y): H 8.684 8.684 9.059 -0.375 RESID 448 (Y): HA 5.396 5.396 5.791 -0.395 RESID 448 (Y): H 9.194 9.194 9.038 0.156 RESID 449 (N): HA 4.043 4.043 4.809 -0.766 RESID 449 (N): H 8.054 8.054 7.928 0.126 RESID 450 (N): HA 3.981 3.981 4.977 -0.996 RESID 450 (N): H 8.328 8.328 8.793 -0.465 RESID 451 (R): HA 4.059 4.059 4.612 -0.553 RESID 451 (R): H 8.219 8.219 8.985 -0.766 RESID 452 (T): HA 3.851 3.851 4.301 -0.450 RESID 452 (T): H 7.646 7.646 7.969 -0.323 RESID 453 (L): HA 3.422 3.422 3.695 -0.273 RESID 453 (L): C 1.549 1.549 174.607 -173.058 RESID 453 (L): H 7.729 7.729 7.202 0.527 RESID 455 (S): C 3.421 3.421 174.078 -170.657 RESID 456 (T): N 2.966 2.966 121.239 -118.273 RESID 456 (T): C 9.917 9.917 174.295 -164.378 RESID 457 (W): N 6.712 6.712 125.562 -118.850 RESID 457 (W): HA 6.846 6.846 4.624 2.222 RESID 457 (W): C 2.500 2.500 175.768 -173.268 RESID 457 (W): CA 7.107 7.107 58.267 -51.160 RESID 458 (E): CA 1.155 1.155 54.766 -53.611 RESID 458 (E): H 1.242 1.242 7.878 -6.636 RESID 460 (P): HA 1.733 1.733 4.328 -2.595 RESID 460 (P): CA 1.807 1.807 62.383 -60.576 RESID 461 (Q): N 8.876 8.876 120.414 -111.538 RESID 461 (Q): C 4.192 4.192 177.566 -173.374 RESID 461 (Q): CA 3.933 3.933 58.685 -54.752 RESID 461 (Q): CB 1.843 1.843 27.956 -26.113 RESID 462 (E): CA 1.056 1.056 57.913 -56.857 RESID 462 (E): H 1.135 1.135 8.618 -7.483 RESID 463 (L): CB 7.439 7.439 42.217 -34.778 N HA C CA CB H RESID 430 (T): ----- 0.151 ----- ----- ----- -0.557 RESID 431 (A): ----- -0.194 ----- ----- ----- 0.211 RESID 432 (V): ----- -0.381 ----- ----- ----- -0.328 RESID 433 (S): ----- -0.148 ----- ----- ----- -0.583 RESID 434 (E): ----- -0.192 ----- ----- ----- 0.451 RESID 435 (W): ----- 0.393 ----- ----- ----- 0.629 RESID 436 (T): ----- -0.215 ----- ----- ----- 1.155 RESID 437 (E): ----- -0.243 ----- ----- ----- -0.271 RESID 438 (Y): ----- -0.156 ----- ----- ----- -0.083 RESID 439 (K): ----- -0.257 ----- ----- ----- -0.476 RESID 440 (T): ----- -0.108 ----- ----- ----- 0.316 RESID 441 (A): ----- -0.226 ----- ----- ----- 0.374 RESID 442 (D): ----- -0.082 ----- ----- ----- -0.102 RESID 443 (G): ----- ----- ----- ----- ----- -0.752 RESID 444 (K): ----- -0.083 ----- ----- ----- -0.153 RESID 445 (T): ----- -0.226 ----- ----- ----- 0.054 RESID 446 (Y): ----- 0.018 ----- ----- ----- 0.862 RESID 447 (Y): ----- -0.021 ----- ----- ----- -0.375 RESID 448 (Y): ----- -0.395 ----- ----- ----- 0.156 RESID 449 (N): ----- -0.766 ----- ----- ----- 0.126 RESID 450 (N): ----- -0.996 ----- ----- ----- -0.465 RESID 451 (R): ----- -0.553 ----- ----- ----- -0.766 RESID 452 (T): ----- -0.450 ----- ----- ----- -0.323 RESID 453 (L): ----- -0.273 -173.058 ----- ----- 0.527 RESID 455 (S): ----- ----- -170.657 ----- ----- ----- RESID 456 (T): -118.273 ----- -164.378 ----- ----- ----- RESID 457 (W): -118.850 2.222 -173.268 -51.160 ----- ----- RESID 458 (E): ----- ----- ----- -53.611 ----- -6.636 RESID 460 (P): ----- -2.595 ----- -60.576 ----- ----- RESID 461 (Q): -111.538 ----- -173.374 -54.752 -26.113 ----- RESID 462 (E): ----- ----- ----- -56.857 ----- -7.483 RESID 463 (L): ----- ----- ----- ----- -34.778 ----- DATA CS_STAT_INFO N RMS: 116.268 ppm Count: 3 Average Difference: 116.220 +/- 4.065 ppm DATA CS_STAT_INFO HA RMS: 0.731 ppm Count: 28 Average Difference: 0.187 +/- 0.720 ppm DATA CS_STAT_INFO C RMS: 170.981 ppm Count: 5 Average Difference: 170.947 +/- 3.840 ppm DATA CS_STAT_INFO CA RMS: 55.482 ppm Count: 5 Average Difference: 55.391 +/- 3.554 ppm DATA CS_STAT_INFO CB RMS: 30.752 ppm Count: 2 Average Difference: 30.445 +/- 6.127 ppm DATA CS_STAT_INFO HN RMS: 1.983 ppm Count: 27 Average Difference: 0.549 +/- 1.941 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 5.149 -0.990 RESID 429 (A): H 8.092 8.092 8.340 -0.248 RESID 430 (T): HA 4.095 4.095 4.235 -0.140 RESID 430 (T): H 8.045 8.045 8.199 -0.154 RESID 431 (A): HA 4.148 4.148 4.344 -0.196 RESID 431 (A): H 8.170 8.170 8.288 -0.118 RESID 432 (V): HA 3.892 3.892 4.419 -0.527 RESID 432 (V): H 8.039 8.039 7.627 0.412 RESID 433 (S): HA 4.294 4.294 4.689 -0.395 RESID 433 (S): H 8.221 8.221 8.751 -0.530 RESID 434 (E): HA 3.987 3.987 4.233 -0.246 RESID 434 (E): H 8.644 8.644 8.279 0.365 RESID 435 (W): HA 5.114 5.114 4.795 0.319 RESID 435 (W): H 8.059 8.059 7.729 0.330 RESID 436 (T): HA 4.327 4.327 4.532 -0.205 RESID 436 (T): H 9.307 9.307 8.077 1.230 RESID 437 (E): HA 4.182 4.182 4.716 -0.534 RESID 437 (E): H 8.375 8.375 8.471 -0.096 RESID 438 (Y): HA 4.369 4.369 4.546 -0.177 RESID 438 (Y): H 8.435 8.435 8.738 -0.303 RESID 439 (K): HA 5.254 5.254 5.690 -0.436 RESID 439 (K): H 8.007 8.007 8.434 -0.427 RESID 440 (T): HA 4.594 4.594 4.707 -0.113 RESID 440 (T): H 9.086 9.086 8.393 0.693 RESID 441 (A): HA 3.965 3.965 4.110 -0.145 RESID 441 (A): H 9.053 9.053 8.862 0.191 RESID 442 (D): HA 4.459 4.459 4.556 -0.097 RESID 442 (D): H 7.879 7.879 8.046 -0.167 RESID 443 (G): H 7.816 7.816 8.392 -0.576 RESID 444 (K): HA 4.357 4.357 4.448 -0.091 RESID 444 (K): H 7.732 7.732 7.672 0.060 RESID 445 (T): HA 4.780 4.780 4.807 -0.027 RESID 445 (T): H 8.542 8.542 8.591 -0.049 RESID 446 (Y): HA 4.480 4.480 4.492 -0.012 RESID 446 (Y): H 8.546 8.546 8.147 0.399 RESID 447 (Y): HA 4.961 4.961 5.011 -0.050 RESID 447 (Y): H 8.684 8.684 9.039 -0.355 RESID 448 (Y): HA 5.396 5.396 5.737 -0.341 RESID 448 (Y): H 9.194 9.194 8.417 0.777 RESID 449 (N): HA 4.043 4.043 4.794 -0.751 RESID 449 (N): H 8.054 8.054 7.951 0.103 RESID 450 (N): HA 3.981 3.981 4.951 -0.970 RESID 450 (N): H 8.328 8.328 8.805 -0.477 RESID 451 (R): HA 4.059 4.059 4.465 -0.406 RESID 451 (R): H 8.219 8.219 9.096 -0.877 RESID 452 (T): HA 3.851 3.851 4.284 -0.433 RESID 452 (T): H 7.646 7.646 7.966 -0.320 RESID 453 (L): HA 3.422 3.422 3.692 -0.270 RESID 453 (L): C 1.549 1.549 174.532 -172.983 RESID 453 (L): H 7.729 7.729 7.073 0.656 RESID 455 (S): C 3.421 3.421 173.741 -170.320 RESID 456 (T): N 2.966 2.966 119.300 -116.334 RESID 456 (T): C 9.917 9.917 174.093 -164.176 RESID 457 (W): N 6.712 6.712 127.778 -121.066 RESID 457 (W): HA 6.846 6.846 4.762 2.084 RESID 457 (W): C 2.500 2.500 176.367 -173.867 RESID 457 (W): CA 7.107 7.107 57.956 -50.849 RESID 458 (E): CA 1.155 1.155 54.913 -53.758 RESID 458 (E): H 1.242 1.242 7.929 -6.687 RESID 460 (P): HA 1.733 1.733 4.126 -2.393 RESID 460 (P): CA 1.807 1.807 61.994 -60.187 RESID 461 (Q): N 8.876 8.876 120.026 -111.150 RESID 461 (Q): C 4.192 4.192 177.301 -173.109 RESID 461 (Q): CA 3.933 3.933 58.482 -54.549 RESID 461 (Q): CB 1.843 1.843 28.023 -26.180 RESID 462 (E): CA 1.056 1.056 57.116 -56.060 RESID 462 (E): H 1.135 1.135 8.297 -7.162 RESID 463 (L): CB 7.439 7.439 41.892 -34.453 N HA C CA CB H RESID 430 (T): ----- -0.140 ----- ----- ----- -0.154 RESID 431 (A): ----- -0.196 ----- ----- ----- -0.118 RESID 432 (V): ----- -0.527 ----- ----- ----- 0.412 RESID 433 (S): ----- -0.395 ----- ----- ----- -0.530 RESID 434 (E): ----- -0.246 ----- ----- ----- 0.365 RESID 435 (W): ----- 0.319 ----- ----- ----- 0.330 RESID 436 (T): ----- -0.205 ----- ----- ----- 1.230 RESID 437 (E): ----- -0.534 ----- ----- ----- -0.096 RESID 438 (Y): ----- -0.177 ----- ----- ----- -0.303 RESID 439 (K): ----- -0.436 ----- ----- ----- -0.427 RESID 440 (T): ----- -0.113 ----- ----- ----- 0.693 RESID 441 (A): ----- -0.145 ----- ----- ----- 0.191 RESID 442 (D): ----- -0.097 ----- ----- ----- -0.167 RESID 443 (G): ----- ----- ----- ----- ----- -0.576 RESID 444 (K): ----- -0.091 ----- ----- ----- 0.060 RESID 445 (T): ----- -0.027 ----- ----- ----- -0.049 RESID 446 (Y): ----- -0.012 ----- ----- ----- 0.399 RESID 447 (Y): ----- -0.050 ----- ----- ----- -0.355 RESID 448 (Y): ----- -0.341 ----- ----- ----- 0.777 RESID 449 (N): ----- -0.751 ----- ----- ----- 0.103 RESID 450 (N): ----- -0.970 ----- ----- ----- -0.477 RESID 451 (R): ----- -0.406 ----- ----- ----- -0.877 RESID 452 (T): ----- -0.433 ----- ----- ----- -0.320 RESID 453 (L): ----- -0.270 -172.983 ----- ----- 0.656 RESID 455 (S): ----- ----- -170.320 ----- ----- ----- RESID 456 (T): -116.334 ----- -164.176 ----- ----- ----- RESID 457 (W): -121.066 2.084 -173.867 -50.849 ----- ----- RESID 458 (E): ----- ----- ----- -53.758 ----- -6.687 RESID 460 (P): ----- -2.393 ----- -60.187 ----- ----- RESID 461 (Q): -111.150 ----- -173.109 -54.549 -26.180 ----- RESID 462 (E): ----- ----- ----- -56.060 ----- -7.162 RESID 463 (L): ----- ----- ----- ----- -34.453 ----- DATA CS_STAT_INFO N RMS: 116.254 ppm Count: 3 Average Difference: 116.183 +/- 4.960 ppm DATA CS_STAT_INFO HA RMS: 0.720 ppm Count: 28 Average Difference: 0.266 +/- 0.681 ppm DATA CS_STAT_INFO C RMS: 170.928 ppm Count: 5 Average Difference: 170.891 +/- 3.987 ppm DATA CS_STAT_INFO CA RMS: 55.166 ppm Count: 5 Average Difference: 55.081 +/- 3.427 ppm DATA CS_STAT_INFO CB RMS: 30.597 ppm Count: 2 Average Difference: 30.316 +/- 5.850 ppm DATA CS_STAT_INFO HN RMS: 1.943 ppm Count: 27 Average Difference: 0.494 +/- 1.915 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.703 -0.544 RESID 429 (A): H 8.092 8.092 8.225 -0.133 RESID 430 (T): HA 4.095 4.095 4.377 -0.282 RESID 430 (T): H 8.045 8.045 8.852 -0.807 RESID 431 (A): HA 4.148 4.148 4.457 -0.309 RESID 431 (A): H 8.170 8.170 8.289 -0.119 RESID 432 (V): HA 3.892 3.892 4.234 -0.342 RESID 432 (V): H 8.039 8.039 8.144 -0.105 RESID 433 (S): HA 4.294 4.294 4.716 -0.422 RESID 433 (S): H 8.221 8.221 8.704 -0.483 RESID 434 (E): HA 3.987 3.987 4.241 -0.254 RESID 434 (E): H 8.644 8.644 8.328 0.316 RESID 435 (W): HA 5.114 5.114 4.765 0.349 RESID 435 (W): H 8.059 8.059 7.961 0.098 RESID 436 (T): HA 4.327 4.327 4.578 -0.251 RESID 436 (T): H 9.307 9.307 8.114 1.193 RESID 437 (E): HA 4.182 4.182 4.569 -0.387 RESID 437 (E): H 8.375 8.375 8.401 -0.026 RESID 438 (Y): HA 4.369 4.369 4.571 -0.202 RESID 438 (Y): H 8.435 8.435 8.422 0.013 RESID 439 (K): HA 5.254 5.254 5.442 -0.188 RESID 439 (K): H 8.007 8.007 8.324 -0.317 RESID 440 (T): HA 4.594 4.594 4.713 -0.119 RESID 440 (T): H 9.086 9.086 8.510 0.576 RESID 441 (A): HA 3.965 3.965 4.066 -0.101 RESID 441 (A): H 9.053 9.053 8.623 0.430 RESID 442 (D): HA 4.459 4.459 4.533 -0.074 RESID 442 (D): H 7.879 7.879 7.985 -0.106 RESID 443 (G): H 7.816 7.816 8.481 -0.665 RESID 444 (K): HA 4.357 4.357 4.448 -0.091 RESID 444 (K): H 7.732 7.732 7.732 0.000 RESID 445 (T): HA 4.780 4.780 4.832 -0.052 RESID 445 (T): H 8.542 8.542 8.604 -0.062 RESID 446 (Y): HA 4.480 4.480 4.636 -0.156 RESID 446 (Y): H 8.546 8.546 7.788 0.758 RESID 447 (Y): HA 4.961 4.961 4.872 0.089 RESID 447 (Y): H 8.684 8.684 9.128 -0.444 RESID 448 (Y): HA 5.396 5.396 5.737 -0.341 RESID 448 (Y): H 9.194 9.194 8.292 0.902 RESID 449 (N): HA 4.043 4.043 4.827 -0.784 RESID 449 (N): H 8.054 8.054 7.958 0.096 RESID 450 (N): HA 3.981 3.981 5.039 -1.058 RESID 450 (N): H 8.328 8.328 9.043 -0.715 RESID 451 (R): HA 4.059 4.059 4.546 -0.487 RESID 451 (R): H 8.219 8.219 9.095 -0.876 RESID 452 (T): HA 3.851 3.851 4.291 -0.440 RESID 452 (T): H 7.646 7.646 7.659 -0.013 RESID 453 (L): HA 3.422 3.422 3.656 -0.234 RESID 453 (L): C 1.549 1.549 174.699 -173.150 RESID 453 (L): H 7.729 7.729 7.130 0.600 RESID 455 (S): C 3.421 3.421 173.582 -170.161 RESID 456 (T): N 2.966 2.966 118.811 -115.845 RESID 456 (T): C 9.917 9.917 174.540 -164.623 RESID 457 (W): N 6.712 6.712 127.585 -120.873 RESID 457 (W): HA 6.846 6.846 4.856 1.990 RESID 457 (W): C 2.500 2.500 176.177 -173.677 RESID 457 (W): CA 7.107 7.107 57.642 -50.535 RESID 458 (E): CA 1.155 1.155 54.494 -53.339 RESID 458 (E): H 1.242 1.242 7.892 -6.650 RESID 460 (P): HA 1.733 1.733 4.347 -2.614 RESID 460 (P): CA 1.807 1.807 61.916 -60.109 RESID 461 (Q): N 8.876 8.876 120.872 -111.996 RESID 461 (Q): C 4.192 4.192 177.182 -172.990 RESID 461 (Q): CA 3.933 3.933 58.809 -54.876 RESID 461 (Q): CB 1.843 1.843 28.073 -26.230 RESID 462 (E): CA 1.056 1.056 57.791 -56.735 RESID 462 (E): H 1.135 1.135 8.262 -7.127 RESID 463 (L): CB 7.439 7.439 42.429 -34.990 N HA C CA CB H RESID 430 (T): ----- -0.282 ----- ----- ----- -0.807 RESID 431 (A): ----- -0.309 ----- ----- ----- -0.119 RESID 432 (V): ----- -0.342 ----- ----- ----- -0.105 RESID 433 (S): ----- -0.422 ----- ----- ----- -0.483 RESID 434 (E): ----- -0.254 ----- ----- ----- 0.316 RESID 435 (W): ----- 0.349 ----- ----- ----- 0.098 RESID 436 (T): ----- -0.251 ----- ----- ----- 1.193 RESID 437 (E): ----- -0.387 ----- ----- ----- -0.026 RESID 438 (Y): ----- -0.202 ----- ----- ----- 0.013 RESID 439 (K): ----- -0.188 ----- ----- ----- -0.317 RESID 440 (T): ----- -0.119 ----- ----- ----- 0.576 RESID 441 (A): ----- -0.101 ----- ----- ----- 0.430 RESID 442 (D): ----- -0.074 ----- ----- ----- -0.106 RESID 443 (G): ----- ----- ----- ----- ----- -0.665 RESID 444 (K): ----- -0.091 ----- ----- ----- 0.000 RESID 445 (T): ----- -0.052 ----- ----- ----- -0.062 RESID 446 (Y): ----- -0.156 ----- ----- ----- 0.758 RESID 447 (Y): ----- 0.089 ----- ----- ----- -0.444 RESID 448 (Y): ----- -0.341 ----- ----- ----- 0.902 RESID 449 (N): ----- -0.784 ----- ----- ----- 0.096 RESID 450 (N): ----- -1.058 ----- ----- ----- -0.715 RESID 451 (R): ----- -0.487 ----- ----- ----- -0.876 RESID 452 (T): ----- -0.440 ----- ----- ----- -0.013 RESID 453 (L): ----- -0.234 -173.150 ----- ----- 0.600 RESID 455 (S): ----- ----- -170.161 ----- ----- ----- RESID 456 (T): -115.845 ----- -164.623 ----- ----- ----- RESID 457 (W): -120.873 1.990 -173.677 -50.535 ----- ----- RESID 458 (E): ----- ----- ----- -53.339 ----- -6.650 RESID 460 (P): ----- -2.614 ----- -60.109 ----- ----- RESID 461 (Q): -111.996 ----- -172.990 -54.876 -26.230 ----- RESID 462 (E): ----- ----- ----- -56.735 ----- -7.127 RESID 463 (L): ----- ----- ----- ----- -34.990 ----- DATA CS_STAT_INFO N RMS: 116.295 ppm Count: 3 Average Difference: 116.238 +/- 4.452 ppm DATA CS_STAT_INFO HA RMS: 0.722 ppm Count: 28 Average Difference: 0.256 +/- 0.687 ppm DATA CS_STAT_INFO C RMS: 170.954 ppm Count: 5 Average Difference: 170.920 +/- 3.778 ppm DATA CS_STAT_INFO CA RMS: 55.213 ppm Count: 5 Average Difference: 55.119 +/- 3.597 ppm DATA CS_STAT_INFO CB RMS: 30.922 ppm Count: 2 Average Difference: 30.610 +/- 6.195 ppm DATA CS_STAT_INFO HN RMS: 1.942 ppm Count: 27 Average Difference: 0.506 +/- 1.910 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.356 -0.197 RESID 429 (A): H 8.092 8.092 8.256 -0.164 RESID 430 (T): HA 4.095 4.095 4.468 -0.373 RESID 430 (T): H 8.045 8.045 7.828 0.217 RESID 431 (A): HA 4.148 4.148 4.517 -0.369 RESID 431 (A): H 8.170 8.170 8.566 -0.396 RESID 432 (V): HA 3.892 3.892 4.277 -0.385 RESID 432 (V): H 8.039 8.039 7.823 0.216 RESID 433 (S): HA 4.294 4.294 4.507 -0.213 RESID 433 (S): H 8.221 8.221 8.190 0.031 RESID 434 (E): HA 3.987 3.987 4.260 -0.273 RESID 434 (E): H 8.644 8.644 8.589 0.055 RESID 435 (W): HA 5.114 5.114 4.738 0.376 RESID 435 (W): H 8.059 8.059 7.425 0.634 RESID 436 (T): HA 4.327 4.327 4.539 -0.212 RESID 436 (T): H 9.307 9.307 8.071 1.236 RESID 437 (E): HA 4.182 4.182 4.565 -0.383 RESID 437 (E): H 8.375 8.375 8.511 -0.136 RESID 438 (Y): HA 4.369 4.369 4.596 -0.227 RESID 438 (Y): H 8.435 8.435 8.304 0.131 RESID 439 (K): HA 5.254 5.254 5.721 -0.467 RESID 439 (K): H 8.007 8.007 8.321 -0.314 RESID 440 (T): HA 4.594 4.594 4.652 -0.058 RESID 440 (T): H 9.086 9.086 8.331 0.755 RESID 441 (A): HA 3.965 3.965 4.064 -0.099 RESID 441 (A): H 9.053 9.053 8.709 0.344 RESID 442 (D): HA 4.459 4.459 4.552 -0.093 RESID 442 (D): H 7.879 7.879 8.048 -0.169 RESID 443 (G): H 7.816 7.816 8.496 -0.680 RESID 444 (K): HA 4.357 4.357 4.398 -0.041 RESID 444 (K): H 7.732 7.732 7.728 0.004 RESID 445 (T): HA 4.780 4.780 4.729 0.051 RESID 445 (T): H 8.542 8.542 8.553 -0.011 RESID 446 (Y): HA 4.480 4.480 4.486 -0.006 RESID 446 (Y): H 8.546 8.546 7.820 0.726 RESID 447 (Y): HA 4.961 4.961 4.912 0.049 RESID 447 (Y): H 8.684 8.684 9.046 -0.362 RESID 448 (Y): HA 5.396 5.396 5.613 -0.217 RESID 448 (Y): H 9.194 9.194 7.959 1.235 RESID 449 (N): HA 4.043 4.043 4.716 -0.673 RESID 449 (N): H 8.054 8.054 7.744 0.310 RESID 450 (N): HA 3.981 3.981 4.919 -0.938 RESID 450 (N): H 8.328 8.328 8.857 -0.529 RESID 451 (R): HA 4.059 4.059 4.374 -0.315 RESID 451 (R): H 8.219 8.219 8.871 -0.652 RESID 452 (T): HA 3.851 3.851 4.241 -0.390 RESID 452 (T): H 7.646 7.646 8.182 -0.536 RESID 453 (L): HA 3.422 3.422 3.636 -0.214 RESID 453 (L): C 1.549 1.549 174.626 -173.077 RESID 453 (L): H 7.729 7.729 7.091 0.638 RESID 455 (S): C 3.421 3.421 173.775 -170.354 RESID 456 (T): N 2.966 2.966 119.396 -116.430 RESID 456 (T): C 9.917 9.917 174.122 -164.205 RESID 457 (W): N 6.712 6.712 127.881 -121.169 RESID 457 (W): HA 6.846 6.846 4.796 2.050 RESID 457 (W): C 2.500 2.500 176.411 -173.911 RESID 457 (W): CA 7.107 7.107 57.529 -50.422 RESID 458 (E): CA 1.155 1.155 54.916 -53.761 RESID 458 (E): H 1.242 1.242 7.740 -6.498 RESID 460 (P): HA 1.733 1.733 4.420 -2.688 RESID 460 (P): CA 1.807 1.807 62.074 -60.267 RESID 461 (Q): N 8.876 8.876 118.263 -109.387 RESID 461 (Q): C 4.192 4.192 175.990 -171.798 RESID 461 (Q): CA 3.933 3.933 57.597 -53.664 RESID 461 (Q): CB 1.843 1.843 28.101 -26.258 RESID 462 (E): CA 1.056 1.056 56.772 -55.716 RESID 462 (E): H 1.135 1.135 8.022 -6.887 RESID 463 (L): CB 7.439 7.439 42.161 -34.722 N HA C CA CB H RESID 430 (T): ----- -0.373 ----- ----- ----- 0.217 RESID 431 (A): ----- -0.369 ----- ----- ----- -0.396 RESID 432 (V): ----- -0.385 ----- ----- ----- 0.216 RESID 433 (S): ----- -0.213 ----- ----- ----- 0.031 RESID 434 (E): ----- -0.273 ----- ----- ----- 0.055 RESID 435 (W): ----- 0.376 ----- ----- ----- 0.634 RESID 436 (T): ----- -0.212 ----- ----- ----- 1.236 RESID 437 (E): ----- -0.383 ----- ----- ----- -0.136 RESID 438 (Y): ----- -0.227 ----- ----- ----- 0.131 RESID 439 (K): ----- -0.467 ----- ----- ----- -0.314 RESID 440 (T): ----- -0.058 ----- ----- ----- 0.755 RESID 441 (A): ----- -0.099 ----- ----- ----- 0.344 RESID 442 (D): ----- -0.093 ----- ----- ----- -0.169 RESID 443 (G): ----- ----- ----- ----- ----- -0.680 RESID 444 (K): ----- -0.041 ----- ----- ----- 0.004 RESID 445 (T): ----- 0.051 ----- ----- ----- -0.011 RESID 446 (Y): ----- -0.006 ----- ----- ----- 0.726 RESID 447 (Y): ----- 0.049 ----- ----- ----- -0.362 RESID 448 (Y): ----- -0.217 ----- ----- ----- 1.235 RESID 449 (N): ----- -0.673 ----- ----- ----- 0.310 RESID 450 (N): ----- -0.938 ----- ----- ----- -0.529 RESID 451 (R): ----- -0.315 ----- ----- ----- -0.652 RESID 452 (T): ----- -0.390 ----- ----- ----- -0.536 RESID 453 (L): ----- -0.214 -173.077 ----- ----- 0.638 RESID 455 (S): ----- ----- -170.354 ----- ----- ----- RESID 456 (T): -116.430 ----- -164.205 ----- ----- ----- RESID 457 (W): -121.169 2.050 -173.911 -50.422 ----- ----- RESID 458 (E): ----- ----- ----- -53.761 ----- -6.498 RESID 460 (P): ----- -2.688 ----- -60.267 ----- ----- RESID 461 (Q): -109.387 ----- -171.798 -53.664 -26.258 ----- RESID 462 (E): ----- ----- ----- -55.716 ----- -6.887 RESID 463 (L): ----- ----- ----- ----- -34.722 ----- DATA CS_STAT_INFO N RMS: 115.763 ppm Count: 3 Average Difference: 115.662 +/- 5.928 ppm DATA CS_STAT_INFO HA RMS: 0.719 ppm Count: 28 Average Difference: 0.222 +/- 0.696 ppm DATA CS_STAT_INFO C RMS: 170.704 ppm Count: 5 Average Difference: 170.669 +/- 3.856 ppm DATA CS_STAT_INFO CA RMS: 54.861 ppm Count: 5 Average Difference: 54.766 +/- 3.614 ppm DATA CS_STAT_INFO CB RMS: 30.782 ppm Count: 2 Average Difference: 30.490 +/- 5.985 ppm DATA CS_STAT_INFO HN RMS: 1.894 ppm Count: 27 Average Difference: 0.400 +/- 1.887 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.841 -0.682 RESID 429 (A): H 8.092 8.092 7.870 0.222 RESID 430 (T): HA 4.095 4.095 4.230 -0.135 RESID 430 (T): H 8.045 8.045 8.582 -0.537 RESID 431 (A): HA 4.148 4.148 4.452 -0.304 RESID 431 (A): H 8.170 8.170 7.553 0.617 RESID 432 (V): HA 3.892 3.892 4.395 -0.503 RESID 432 (V): H 8.039 8.039 8.541 -0.502 RESID 433 (S): HA 4.294 4.294 4.643 -0.349 RESID 433 (S): H 8.221 8.221 8.506 -0.285 RESID 434 (E): HA 3.987 3.987 4.140 -0.153 RESID 434 (E): H 8.644 8.644 8.150 0.494 RESID 435 (W): HA 5.114 5.114 4.725 0.389 RESID 435 (W): H 8.059 8.059 7.521 0.538 RESID 436 (T): HA 4.327 4.327 4.539 -0.212 RESID 436 (T): H 9.307 9.307 8.073 1.234 RESID 437 (E): HA 4.182 4.182 4.607 -0.425 RESID 437 (E): H 8.375 8.375 8.417 -0.042 RESID 438 (Y): HA 4.369 4.369 4.548 -0.179 RESID 438 (Y): H 8.435 8.435 8.582 -0.147 RESID 439 (K): HA 5.254 5.254 5.627 -0.373 RESID 439 (K): H 8.007 8.007 8.366 -0.359 RESID 440 (T): HA 4.594 4.594 4.745 -0.151 RESID 440 (T): H 9.086 9.086 8.449 0.637 RESID 441 (A): HA 3.965 3.965 4.109 -0.144 RESID 441 (A): H 9.053 9.053 8.861 0.192 RESID 442 (D): HA 4.459 4.459 4.571 -0.112 RESID 442 (D): H 7.879 7.879 8.012 -0.133 RESID 443 (G): H 7.816 7.816 8.390 -0.574 RESID 444 (K): HA 4.357 4.357 4.427 -0.070 RESID 444 (K): H 7.732 7.732 7.722 0.010 RESID 445 (T): HA 4.780 4.780 4.794 -0.014 RESID 445 (T): H 8.542 8.542 8.556 -0.014 RESID 446 (Y): HA 4.480 4.480 4.748 -0.268 RESID 446 (Y): H 8.546 8.546 7.923 0.623 RESID 447 (Y): HA 4.961 4.961 4.955 0.006 RESID 447 (Y): H 8.684 8.684 9.030 -0.346 RESID 448 (Y): HA 5.396 5.396 5.765 -0.369 RESID 448 (Y): H 9.194 9.194 8.298 0.896 RESID 449 (N): HA 4.043 4.043 4.777 -0.734 RESID 449 (N): H 8.054 8.054 7.904 0.150 RESID 450 (N): HA 3.981 3.981 4.972 -0.991 RESID 450 (N): H 8.328 8.328 8.601 -0.273 RESID 451 (R): HA 4.059 4.059 4.574 -0.515 RESID 451 (R): H 8.219 8.219 9.038 -0.819 RESID 452 (T): HA 3.851 3.851 4.265 -0.414 RESID 452 (T): H 7.646 7.646 7.455 0.191 RESID 453 (L): HA 3.422 3.422 3.580 -0.158 RESID 453 (L): C 1.549 1.549 174.791 -173.242 RESID 453 (L): H 7.729 7.729 7.205 0.524 RESID 455 (S): C 3.421 3.421 173.674 -170.253 RESID 456 (T): N 2.966 2.966 118.781 -115.815 RESID 456 (T): C 9.917 9.917 174.445 -164.528 RESID 457 (W): N 6.712 6.712 127.400 -120.688 RESID 457 (W): HA 6.846 6.846 4.878 1.968 RESID 457 (W): C 2.500 2.500 176.321 -173.821 RESID 457 (W): CA 7.107 7.107 57.314 -50.207 RESID 458 (E): CA 1.155 1.155 54.376 -53.221 RESID 458 (E): H 1.242 1.242 7.892 -6.650 RESID 460 (P): HA 1.733 1.733 4.124 -2.391 RESID 460 (P): CA 1.807 1.807 62.627 -60.820 RESID 461 (Q): N 8.876 8.876 121.925 -113.049 RESID 461 (Q): C 4.192 4.192 176.140 -171.948 RESID 461 (Q): CA 3.933 3.933 58.202 -54.269 RESID 461 (Q): CB 1.843 1.843 28.289 -26.446 RESID 462 (E): CA 1.056 1.056 56.551 -55.495 RESID 462 (E): H 1.135 1.135 8.312 -7.177 RESID 463 (L): CB 7.439 7.439 43.230 -35.791 N HA C CA CB H RESID 430 (T): ----- -0.135 ----- ----- ----- -0.537 RESID 431 (A): ----- -0.304 ----- ----- ----- 0.617 RESID 432 (V): ----- -0.503 ----- ----- ----- -0.502 RESID 433 (S): ----- -0.349 ----- ----- ----- -0.285 RESID 434 (E): ----- -0.153 ----- ----- ----- 0.494 RESID 435 (W): ----- 0.389 ----- ----- ----- 0.538 RESID 436 (T): ----- -0.212 ----- ----- ----- 1.234 RESID 437 (E): ----- -0.425 ----- ----- ----- -0.042 RESID 438 (Y): ----- -0.179 ----- ----- ----- -0.147 RESID 439 (K): ----- -0.373 ----- ----- ----- -0.359 RESID 440 (T): ----- -0.151 ----- ----- ----- 0.637 RESID 441 (A): ----- -0.144 ----- ----- ----- 0.192 RESID 442 (D): ----- -0.112 ----- ----- ----- -0.133 RESID 443 (G): ----- ----- ----- ----- ----- -0.574 RESID 444 (K): ----- -0.070 ----- ----- ----- 0.010 RESID 445 (T): ----- -0.014 ----- ----- ----- -0.014 RESID 446 (Y): ----- -0.268 ----- ----- ----- 0.623 RESID 447 (Y): ----- 0.006 ----- ----- ----- -0.346 RESID 448 (Y): ----- -0.369 ----- ----- ----- 0.896 RESID 449 (N): ----- -0.734 ----- ----- ----- 0.150 RESID 450 (N): ----- -0.991 ----- ----- ----- -0.273 RESID 451 (R): ----- -0.515 ----- ----- ----- -0.819 RESID 452 (T): ----- -0.414 ----- ----- ----- 0.191 RESID 453 (L): ----- -0.158 -173.242 ----- ----- 0.524 RESID 455 (S): ----- ----- -170.253 ----- ----- ----- RESID 456 (T): -115.815 ----- -164.528 ----- ----- ----- RESID 457 (W): -120.688 1.968 -173.821 -50.207 ----- ----- RESID 458 (E): ----- ----- ----- -53.221 ----- -6.650 RESID 460 (P): ----- -2.391 ----- -60.820 ----- ----- RESID 461 (Q): -113.049 ----- -171.948 -54.269 -26.446 ----- RESID 462 (E): ----- ----- ----- -55.495 ----- -7.177 RESID 463 (L): ----- ----- ----- ----- -35.791 ----- DATA CS_STAT_INFO N RMS: 116.560 ppm Count: 3 Average Difference: 116.517 +/- 3.868 ppm DATA CS_STAT_INFO HA RMS: 0.695 ppm Count: 28 Average Difference: 0.256 +/- 0.658 ppm DATA CS_STAT_INFO C RMS: 170.791 ppm Count: 5 Average Difference: 170.758 +/- 3.743 ppm DATA CS_STAT_INFO CA RMS: 54.913 ppm Count: 5 Average Difference: 54.802 +/- 3.892 ppm DATA CS_STAT_INFO CB RMS: 31.467 ppm Count: 2 Average Difference: 31.119 +/- 6.608 ppm DATA CS_STAT_INFO HN RMS: 1.945 ppm Count: 27 Average Difference: 0.427 +/- 1.934 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.710 -0.551 RESID 429 (A): H 8.092 8.092 8.210 -0.118 RESID 430 (T): HA 4.095 4.095 4.272 -0.177 RESID 430 (T): H 8.045 8.045 8.530 -0.485 RESID 431 (A): HA 4.148 4.148 4.647 -0.499 RESID 431 (A): H 8.170 8.170 7.853 0.317 RESID 432 (V): HA 3.892 3.892 4.225 -0.333 RESID 432 (V): H 8.039 8.039 8.264 -0.225 RESID 433 (S): HA 4.294 4.294 4.654 -0.360 RESID 433 (S): H 8.221 8.221 8.621 -0.400 RESID 434 (E): HA 3.987 3.987 4.256 -0.269 RESID 434 (E): H 8.644 8.644 8.327 0.317 RESID 435 (W): HA 5.114 5.114 4.721 0.393 RESID 435 (W): H 8.059 8.059 7.920 0.139 RESID 436 (T): HA 4.327 4.327 4.517 -0.190 RESID 436 (T): H 9.307 9.307 8.078 1.229 RESID 437 (E): HA 4.182 4.182 4.474 -0.292 RESID 437 (E): H 8.375 8.375 8.748 -0.373 RESID 438 (Y): HA 4.369 4.369 4.582 -0.213 RESID 438 (Y): H 8.435 8.435 8.303 0.132 RESID 439 (K): HA 5.254 5.254 5.705 -0.451 RESID 439 (K): H 8.007 8.007 8.360 -0.353 RESID 440 (T): HA 4.594 4.594 4.669 -0.075 RESID 440 (T): H 9.086 9.086 8.516 0.570 RESID 441 (A): HA 3.965 3.965 4.092 -0.127 RESID 441 (A): H 9.053 9.053 8.856 0.197 RESID 442 (D): HA 4.459 4.459 4.597 -0.138 RESID 442 (D): H 7.879 7.879 8.022 -0.143 RESID 443 (G): H 7.816 7.816 8.294 -0.478 RESID 444 (K): HA 4.357 4.357 4.388 -0.031 RESID 444 (K): H 7.732 7.732 8.176 -0.444 RESID 445 (T): HA 4.780 4.780 4.832 -0.052 RESID 445 (T): H 8.542 8.542 8.481 0.061 RESID 446 (Y): HA 4.480 4.480 4.587 -0.107 RESID 446 (Y): H 8.546 8.546 7.826 0.720 RESID 447 (Y): HA 4.961 4.961 4.850 0.111 RESID 447 (Y): H 8.684 8.684 8.906 -0.222 RESID 448 (Y): HA 5.396 5.396 5.798 -0.402 RESID 448 (Y): H 9.194 9.194 9.101 0.093 RESID 449 (N): HA 4.043 4.043 4.855 -0.812 RESID 449 (N): H 8.054 8.054 7.914 0.140 RESID 450 (N): HA 3.981 3.981 4.980 -0.999 RESID 450 (N): H 8.328 8.328 8.881 -0.553 RESID 451 (R): HA 4.059 4.059 4.601 -0.542 RESID 451 (R): H 8.219 8.219 9.040 -0.821 RESID 452 (T): HA 3.851 3.851 4.291 -0.440 RESID 452 (T): H 7.646 7.646 7.681 -0.035 RESID 453 (L): HA 3.422 3.422 3.610 -0.188 RESID 453 (L): C 1.549 1.549 174.598 -173.049 RESID 453 (L): H 7.729 7.729 7.086 0.643 RESID 455 (S): C 3.421 3.421 173.742 -170.321 RESID 456 (T): N 2.966 2.966 119.557 -116.591 RESID 456 (T): C 9.917 9.917 173.842 -163.925 RESID 457 (W): N 6.712 6.712 127.642 -120.930 RESID 457 (W): HA 6.846 6.846 4.795 2.051 RESID 457 (W): C 2.500 2.500 175.986 -173.486 RESID 457 (W): CA 7.107 7.107 57.279 -50.172 RESID 458 (E): CA 1.155 1.155 55.239 -54.084 RESID 458 (E): H 1.242 1.242 7.852 -6.610 RESID 460 (P): HA 1.733 1.733 4.272 -2.539 RESID 460 (P): CA 1.807 1.807 62.115 -60.308 RESID 461 (Q): N 8.876 8.876 120.636 -111.760 RESID 461 (Q): C 4.192 4.192 177.391 -173.199 RESID 461 (Q): CA 3.933 3.933 58.652 -54.719 RESID 461 (Q): CB 1.843 1.843 28.199 -26.356 RESID 462 (E): CA 1.056 1.056 57.073 -56.017 RESID 462 (E): H 1.135 1.135 8.496 -7.361 RESID 463 (L): CB 7.439 7.439 42.449 -35.010 N HA C CA CB H RESID 430 (T): ----- -0.177 ----- ----- ----- -0.485 RESID 431 (A): ----- -0.499 ----- ----- ----- 0.317 RESID 432 (V): ----- -0.333 ----- ----- ----- -0.225 RESID 433 (S): ----- -0.360 ----- ----- ----- -0.400 RESID 434 (E): ----- -0.269 ----- ----- ----- 0.317 RESID 435 (W): ----- 0.393 ----- ----- ----- 0.139 RESID 436 (T): ----- -0.190 ----- ----- ----- 1.229 RESID 437 (E): ----- -0.292 ----- ----- ----- -0.373 RESID 438 (Y): ----- -0.213 ----- ----- ----- 0.132 RESID 439 (K): ----- -0.451 ----- ----- ----- -0.353 RESID 440 (T): ----- -0.075 ----- ----- ----- 0.570 RESID 441 (A): ----- -0.127 ----- ----- ----- 0.197 RESID 442 (D): ----- -0.138 ----- ----- ----- -0.143 RESID 443 (G): ----- ----- ----- ----- ----- -0.478 RESID 444 (K): ----- -0.031 ----- ----- ----- -0.444 RESID 445 (T): ----- -0.052 ----- ----- ----- 0.061 RESID 446 (Y): ----- -0.107 ----- ----- ----- 0.720 RESID 447 (Y): ----- 0.111 ----- ----- ----- -0.222 RESID 448 (Y): ----- -0.402 ----- ----- ----- 0.093 RESID 449 (N): ----- -0.812 ----- ----- ----- 0.140 RESID 450 (N): ----- -0.999 ----- ----- ----- -0.553 RESID 451 (R): ----- -0.542 ----- ----- ----- -0.821 RESID 452 (T): ----- -0.440 ----- ----- ----- -0.035 RESID 453 (L): ----- -0.188 -173.049 ----- ----- 0.643 RESID 455 (S): ----- ----- -170.321 ----- ----- ----- RESID 456 (T): -116.591 ----- -163.925 ----- ----- ----- RESID 457 (W): -120.930 2.051 -173.486 -50.172 ----- ----- RESID 458 (E): ----- ----- ----- -54.084 ----- -6.610 RESID 460 (P): ----- -2.539 ----- -60.308 ----- ----- RESID 461 (Q): -111.760 ----- -173.199 -54.719 -26.356 ----- RESID 462 (E): ----- ----- ----- -56.017 ----- -7.361 RESID 463 (L): ----- ----- ----- ----- -35.010 ----- DATA CS_STAT_INFO N RMS: 116.487 ppm Count: 3 Average Difference: 116.427 +/- 4.587 ppm DATA CS_STAT_INFO HA RMS: 0.723 ppm Count: 28 Average Difference: 0.255 +/- 0.689 ppm DATA CS_STAT_INFO C RMS: 170.834 ppm Count: 5 Average Difference: 170.796 +/- 4.047 ppm DATA CS_STAT_INFO CA RMS: 55.157 ppm Count: 5 Average Difference: 55.060 +/- 3.654 ppm DATA CS_STAT_INFO CB RMS: 30.987 ppm Count: 2 Average Difference: 30.683 +/- 6.119 ppm DATA CS_STAT_INFO HN RMS: 1.955 ppm Count: 27 Average Difference: 0.521 +/- 1.920 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.601 -0.442 RESID 429 (A): H 8.092 8.092 8.058 0.034 RESID 430 (T): HA 4.095 4.095 4.113 -0.018 RESID 430 (T): H 8.045 8.045 8.114 -0.069 RESID 431 (A): HA 4.148 4.148 4.166 -0.018 RESID 431 (A): H 8.170 8.170 8.402 -0.232 RESID 432 (V): HA 3.892 3.892 4.379 -0.487 RESID 432 (V): H 8.039 8.039 7.997 0.042 RESID 433 (S): HA 4.294 4.294 4.637 -0.343 RESID 433 (S): H 8.221 8.221 8.540 -0.319 RESID 434 (E): HA 3.987 3.987 4.183 -0.196 RESID 434 (E): H 8.644 8.644 8.345 0.299 RESID 435 (W): HA 5.114 5.114 4.697 0.417 RESID 435 (W): H 8.059 8.059 7.896 0.163 RESID 436 (T): HA 4.327 4.327 4.486 -0.159 RESID 436 (T): H 9.307 9.307 8.057 1.250 RESID 437 (E): HA 4.182 4.182 4.590 -0.408 RESID 437 (E): H 8.375 8.375 8.480 -0.105 RESID 438 (Y): HA 4.369 4.369 4.587 -0.218 RESID 438 (Y): H 8.435 8.435 8.542 -0.107 RESID 439 (K): HA 5.254 5.254 5.717 -0.463 RESID 439 (K): H 8.007 8.007 8.475 -0.468 RESID 440 (T): HA 4.594 4.594 4.731 -0.137 RESID 440 (T): H 9.086 9.086 8.537 0.549 RESID 441 (A): HA 3.965 3.965 4.142 -0.177 RESID 441 (A): H 9.053 9.053 8.849 0.204 RESID 442 (D): HA 4.459 4.459 4.573 -0.114 RESID 442 (D): H 7.879 7.879 8.030 -0.151 RESID 443 (G): H 7.816 7.816 8.341 -0.525 RESID 444 (K): HA 4.357 4.357 4.561 -0.204 RESID 444 (K): H 7.732 7.732 7.758 -0.026 RESID 445 (T): HA 4.780 4.780 4.680 0.100 RESID 445 (T): H 8.542 8.542 8.718 -0.176 RESID 446 (Y): HA 4.480 4.480 4.596 -0.116 RESID 446 (Y): H 8.546 8.546 7.972 0.574 RESID 447 (Y): HA 4.961 4.961 4.958 0.003 RESID 447 (Y): H 8.684 8.684 9.024 -0.340 RESID 448 (Y): HA 5.396 5.396 5.754 -0.358 RESID 448 (Y): H 9.194 9.194 8.501 0.693 RESID 449 (N): HA 4.043 4.043 4.691 -0.648 RESID 449 (N): H 8.054 8.054 7.843 0.211 RESID 450 (N): HA 3.981 3.981 4.910 -0.929 RESID 450 (N): H 8.328 8.328 8.546 -0.218 RESID 451 (R): HA 4.059 4.059 4.620 -0.561 RESID 451 (R): H 8.219 8.219 8.927 -0.708 RESID 452 (T): HA 3.851 3.851 4.295 -0.444 RESID 452 (T): H 7.646 7.646 7.795 -0.149 RESID 453 (L): HA 3.422 3.422 3.654 -0.232 RESID 453 (L): C 1.549 1.549 174.541 -172.992 RESID 453 (L): H 7.729 7.729 7.081 0.648 RESID 455 (S): C 3.421 3.421 173.829 -170.408 RESID 456 (T): N 2.966 2.966 119.470 -116.504 RESID 456 (T): C 9.917 9.917 174.200 -164.283 RESID 457 (W): N 6.712 6.712 128.011 -121.299 RESID 457 (W): HA 6.846 6.846 4.748 2.098 RESID 457 (W): C 2.500 2.500 176.292 -173.792 RESID 457 (W): CA 7.107 7.107 57.892 -50.785 RESID 458 (E): CA 1.155 1.155 55.188 -54.033 RESID 458 (E): H 1.242 1.242 7.818 -6.576 RESID 460 (P): HA 1.733 1.733 4.416 -2.683 RESID 460 (P): CA 1.807 1.807 61.957 -60.150 RESID 461 (Q): N 8.876 8.876 117.315 -108.439 RESID 461 (Q): C 4.192 4.192 176.065 -171.873 RESID 461 (Q): CA 3.933 3.933 58.266 -54.333 RESID 461 (Q): CB 1.843 1.843 28.082 -26.239 RESID 462 (E): CA 1.056 1.056 56.209 -55.153 RESID 462 (E): H 1.135 1.135 7.789 -6.654 RESID 463 (L): CB 7.439 7.439 42.835 -35.396 N HA C CA CB H RESID 430 (T): ----- -0.018 ----- ----- ----- -0.069 RESID 431 (A): ----- -0.018 ----- ----- ----- -0.232 RESID 432 (V): ----- -0.487 ----- ----- ----- 0.042 RESID 433 (S): ----- -0.343 ----- ----- ----- -0.319 RESID 434 (E): ----- -0.196 ----- ----- ----- 0.299 RESID 435 (W): ----- 0.417 ----- ----- ----- 0.163 RESID 436 (T): ----- -0.159 ----- ----- ----- 1.250 RESID 437 (E): ----- -0.408 ----- ----- ----- -0.105 RESID 438 (Y): ----- -0.218 ----- ----- ----- -0.107 RESID 439 (K): ----- -0.463 ----- ----- ----- -0.468 RESID 440 (T): ----- -0.137 ----- ----- ----- 0.549 RESID 441 (A): ----- -0.177 ----- ----- ----- 0.204 RESID 442 (D): ----- -0.114 ----- ----- ----- -0.151 RESID 443 (G): ----- ----- ----- ----- ----- -0.525 RESID 444 (K): ----- -0.204 ----- ----- ----- -0.026 RESID 445 (T): ----- 0.100 ----- ----- ----- -0.176 RESID 446 (Y): ----- -0.116 ----- ----- ----- 0.574 RESID 447 (Y): ----- 0.003 ----- ----- ----- -0.340 RESID 448 (Y): ----- -0.358 ----- ----- ----- 0.693 RESID 449 (N): ----- -0.648 ----- ----- ----- 0.211 RESID 450 (N): ----- -0.929 ----- ----- ----- -0.218 RESID 451 (R): ----- -0.561 ----- ----- ----- -0.708 RESID 452 (T): ----- -0.444 ----- ----- ----- -0.149 RESID 453 (L): ----- -0.232 -172.992 ----- ----- 0.648 RESID 455 (S): ----- ----- -170.408 ----- ----- ----- RESID 456 (T): -116.504 ----- -164.283 ----- ----- ----- RESID 457 (W): -121.299 2.098 -173.792 -50.785 ----- ----- RESID 458 (E): ----- ----- ----- -54.033 ----- -6.576 RESID 460 (P): ----- -2.683 ----- -60.150 ----- ----- RESID 461 (Q): -108.439 ----- -171.873 -54.333 -26.239 ----- RESID 462 (E): ----- ----- ----- -55.153 ----- -6.654 RESID 463 (L): ----- ----- ----- ----- -35.396 ----- DATA CS_STAT_INFO N RMS: 115.536 ppm Count: 3 Average Difference: 115.414 +/- 6.499 ppm DATA CS_STAT_INFO HA RMS: 0.734 ppm Count: 28 Average Difference: 0.232 +/- 0.709 ppm DATA CS_STAT_INFO C RMS: 170.703 ppm Count: 5 Average Difference: 170.670 +/- 3.790 ppm DATA CS_STAT_INFO CA RMS: 54.974 ppm Count: 5 Average Difference: 54.891 +/- 3.378 ppm DATA CS_STAT_INFO CB RMS: 31.156 ppm Count: 2 Average Difference: 30.818 +/- 6.475 ppm DATA CS_STAT_INFO HN RMS: 1.848 ppm Count: 27 Average Difference: 0.450 +/- 1.827 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.649 -0.490 RESID 429 (A): H 8.092 8.092 8.244 -0.152 RESID 430 (T): HA 4.095 4.095 3.978 0.117 RESID 430 (T): H 8.045 8.045 8.007 0.038 RESID 431 (A): HA 4.148 4.148 4.337 -0.189 RESID 431 (A): H 8.170 8.170 8.234 -0.064 RESID 432 (V): HA 3.892 3.892 4.363 -0.471 RESID 432 (V): H 8.039 8.039 7.747 0.292 RESID 433 (S): HA 4.294 4.294 4.608 -0.314 RESID 433 (S): H 8.221 8.221 8.640 -0.419 RESID 434 (E): HA 3.987 3.987 4.163 -0.176 RESID 434 (E): H 8.644 8.644 8.378 0.266 RESID 435 (W): HA 5.114 5.114 4.736 0.378 RESID 435 (W): H 8.059 8.059 7.934 0.125 RESID 436 (T): HA 4.327 4.327 4.505 -0.178 RESID 436 (T): H 9.307 9.307 8.135 1.172 RESID 437 (E): HA 4.182 4.182 4.592 -0.410 RESID 437 (E): H 8.375 8.375 8.430 -0.055 RESID 438 (Y): HA 4.369 4.369 4.553 -0.184 RESID 438 (Y): H 8.435 8.435 8.534 -0.099 RESID 439 (K): HA 5.254 5.254 5.596 -0.342 RESID 439 (K): H 8.007 8.007 8.307 -0.300 RESID 440 (T): HA 4.594 4.594 4.628 -0.034 RESID 440 (T): H 9.086 9.086 8.352 0.734 RESID 441 (A): HA 3.965 3.965 4.092 -0.127 RESID 441 (A): H 9.053 9.053 8.691 0.362 RESID 442 (D): HA 4.459 4.459 4.576 -0.117 RESID 442 (D): H 7.879 7.879 7.986 -0.107 RESID 443 (G): H 7.816 7.816 8.436 -0.620 RESID 444 (K): HA 4.357 4.357 4.417 -0.060 RESID 444 (K): H 7.732 7.732 7.768 -0.036 RESID 445 (T): HA 4.780 4.780 4.598 0.182 RESID 445 (T): H 8.542 8.542 8.378 0.164 RESID 446 (Y): HA 4.480 4.480 4.510 -0.030 RESID 446 (Y): H 8.546 8.546 7.598 0.948 RESID 447 (Y): HA 4.961 4.961 4.972 -0.011 RESID 447 (Y): H 8.684 8.684 9.114 -0.430 RESID 448 (Y): HA 5.396 5.396 5.714 -0.318 RESID 448 (Y): H 9.194 9.194 8.316 0.878 RESID 449 (N): HA 4.043 4.043 4.818 -0.775 RESID 449 (N): H 8.054 8.054 7.880 0.174 RESID 450 (N): HA 3.981 3.981 4.969 -0.988 RESID 450 (N): H 8.328 8.328 8.909 -0.581 RESID 451 (R): HA 4.059 4.059 4.534 -0.475 RESID 451 (R): H 8.219 8.219 8.998 -0.779 RESID 452 (T): HA 3.851 3.851 4.259 -0.408 RESID 452 (T): H 7.646 7.646 7.718 -0.072 RESID 453 (L): HA 3.422 3.422 3.555 -0.133 RESID 453 (L): C 1.549 1.549 174.734 -173.185 RESID 453 (L): H 7.729 7.729 7.017 0.712 RESID 455 (S): C 3.421 3.421 173.799 -170.378 RESID 456 (T): N 2.966 2.966 119.295 -116.329 RESID 456 (T): C 9.917 9.917 174.186 -164.269 RESID 457 (W): N 6.712 6.712 127.776 -121.064 RESID 457 (W): HA 6.846 6.846 4.828 2.018 RESID 457 (W): C 2.500 2.500 176.325 -173.825 RESID 457 (W): CA 7.107 7.107 58.144 -51.037 RESID 458 (E): CA 1.155 1.155 54.958 -53.803 RESID 458 (E): H 1.242 1.242 7.798 -6.556 RESID 460 (P): HA 1.733 1.733 4.427 -2.694 RESID 460 (P): CA 1.807 1.807 62.009 -60.202 RESID 461 (Q): N 8.876 8.876 118.758 -109.882 RESID 461 (Q): C 4.192 4.192 177.061 -172.869 RESID 461 (Q): CA 3.933 3.933 58.657 -54.724 RESID 461 (Q): CB 1.843 1.843 28.004 -26.161 RESID 462 (E): CA 1.056 1.056 57.980 -56.924 RESID 462 (E): H 1.135 1.135 8.565 -7.430 RESID 463 (L): CB 7.439 7.439 41.976 -34.537 N HA C CA CB H RESID 430 (T): ----- 0.117 ----- ----- ----- 0.038 RESID 431 (A): ----- -0.189 ----- ----- ----- -0.064 RESID 432 (V): ----- -0.471 ----- ----- ----- 0.292 RESID 433 (S): ----- -0.314 ----- ----- ----- -0.419 RESID 434 (E): ----- -0.176 ----- ----- ----- 0.266 RESID 435 (W): ----- 0.378 ----- ----- ----- 0.125 RESID 436 (T): ----- -0.178 ----- ----- ----- 1.172 RESID 437 (E): ----- -0.410 ----- ----- ----- -0.055 RESID 438 (Y): ----- -0.184 ----- ----- ----- -0.099 RESID 439 (K): ----- -0.342 ----- ----- ----- -0.300 RESID 440 (T): ----- -0.034 ----- ----- ----- 0.734 RESID 441 (A): ----- -0.127 ----- ----- ----- 0.362 RESID 442 (D): ----- -0.117 ----- ----- ----- -0.107 RESID 443 (G): ----- ----- ----- ----- ----- -0.620 RESID 444 (K): ----- -0.060 ----- ----- ----- -0.036 RESID 445 (T): ----- 0.182 ----- ----- ----- 0.164 RESID 446 (Y): ----- -0.030 ----- ----- ----- 0.948 RESID 447 (Y): ----- -0.011 ----- ----- ----- -0.430 RESID 448 (Y): ----- -0.318 ----- ----- ----- 0.878 RESID 449 (N): ----- -0.775 ----- ----- ----- 0.174 RESID 450 (N): ----- -0.988 ----- ----- ----- -0.581 RESID 451 (R): ----- -0.475 ----- ----- ----- -0.779 RESID 452 (T): ----- -0.408 ----- ----- ----- -0.072 RESID 453 (L): ----- -0.133 -173.185 ----- ----- 0.712 RESID 455 (S): ----- ----- -170.378 ----- ----- ----- RESID 456 (T): -116.329 ----- -164.269 ----- ----- ----- RESID 457 (W): -121.064 2.018 -173.825 -51.037 ----- ----- RESID 458 (E): ----- ----- ----- -53.803 ----- -6.556 RESID 460 (P): ----- -2.694 ----- -60.202 ----- ----- RESID 461 (Q): -109.882 ----- -172.869 -54.724 -26.161 ----- RESID 462 (E): ----- ----- ----- -56.924 ----- -7.430 RESID 463 (L): ----- ----- ----- ----- -34.537 ----- DATA CS_STAT_INFO N RMS: 115.849 ppm Count: 3 Average Difference: 115.758 +/- 5.613 ppm DATA CS_STAT_INFO HA RMS: 0.726 ppm Count: 28 Average Difference: 0.218 +/- 0.706 ppm DATA CS_STAT_INFO C RMS: 170.941 ppm Count: 5 Average Difference: 170.905 +/- 3.934 ppm DATA CS_STAT_INFO CA RMS: 55.424 ppm Count: 5 Average Difference: 55.338 +/- 3.442 ppm DATA CS_STAT_INFO CB RMS: 30.637 ppm Count: 2 Average Difference: 30.349 +/- 5.923 ppm DATA CS_STAT_INFO HN RMS: 1.967 ppm Count: 27 Average Difference: 0.438 +/- 1.954 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.764 -0.605 RESID 429 (A): H 8.092 8.092 8.231 -0.139 RESID 430 (T): HA 4.095 4.095 4.420 -0.325 RESID 430 (T): H 8.045 8.045 8.408 -0.363 RESID 431 (A): HA 4.148 4.148 4.438 -0.290 RESID 431 (A): H 8.170 8.170 8.512 -0.342 RESID 432 (V): HA 3.892 3.892 4.376 -0.484 RESID 432 (V): H 8.039 8.039 7.710 0.329 RESID 433 (S): HA 4.294 4.294 4.633 -0.339 RESID 433 (S): H 8.221 8.221 8.562 -0.341 RESID 434 (E): HA 3.987 3.987 4.154 -0.167 RESID 434 (E): H 8.644 8.644 8.246 0.398 RESID 435 (W): HA 5.114 5.114 4.739 0.375 RESID 435 (W): H 8.059 8.059 7.584 0.475 RESID 436 (T): HA 4.327 4.327 4.484 -0.157 RESID 436 (T): H 9.307 9.307 8.020 1.287 RESID 437 (E): HA 4.182 4.182 4.522 -0.340 RESID 437 (E): H 8.375 8.375 8.323 0.052 RESID 438 (Y): HA 4.369 4.369 4.518 -0.148 RESID 438 (Y): H 8.435 8.435 7.786 0.649 RESID 439 (K): HA 5.254 5.254 5.715 -0.461 RESID 439 (K): H 8.007 8.007 8.384 -0.377 RESID 440 (T): HA 4.594 4.594 4.750 -0.156 RESID 440 (T): H 9.086 9.086 8.569 0.517 RESID 441 (A): HA 3.965 3.965 4.204 -0.239 RESID 441 (A): H 9.053 9.053 8.702 0.351 RESID 442 (D): HA 4.459 4.459 4.586 -0.127 RESID 442 (D): H 7.879 7.879 7.916 -0.037 RESID 443 (G): H 7.816 7.816 8.354 -0.538 RESID 444 (K): HA 4.357 4.357 4.518 -0.161 RESID 444 (K): H 7.732 7.732 7.813 -0.081 RESID 445 (T): HA 4.780 4.780 4.934 -0.154 RESID 445 (T): H 8.542 8.542 8.747 -0.205 RESID 446 (Y): HA 4.480 4.480 4.606 -0.126 RESID 446 (Y): H 8.546 8.546 8.125 0.421 RESID 447 (Y): HA 4.961 4.961 4.918 0.043 RESID 447 (Y): H 8.684 8.684 9.175 -0.491 RESID 448 (Y): HA 5.396 5.396 5.850 -0.454 RESID 448 (Y): H 9.194 9.194 8.656 0.538 RESID 449 (N): HA 4.043 4.043 4.797 -0.754 RESID 449 (N): H 8.054 8.054 7.889 0.165 RESID 450 (N): HA 3.981 3.981 5.004 -1.023 RESID 450 (N): H 8.328 8.328 8.520 -0.192 RESID 451 (R): HA 4.059 4.059 4.594 -0.535 RESID 451 (R): H 8.219 8.219 8.949 -0.730 RESID 452 (T): HA 3.851 3.851 4.305 -0.454 RESID 452 (T): H 7.646 7.646 7.612 0.034 RESID 453 (L): HA 3.422 3.422 3.664 -0.242 RESID 453 (L): C 1.549 1.549 174.579 -173.030 RESID 453 (L): H 7.729 7.729 7.140 0.589 RESID 455 (S): C 3.421 3.421 173.896 -170.475 RESID 456 (T): N 2.966 2.966 119.445 -116.479 RESID 456 (T): C 9.917 9.917 174.480 -164.563 RESID 457 (W): N 6.712 6.712 127.158 -120.446 RESID 457 (W): HA 6.846 6.846 4.855 1.991 RESID 457 (W): C 2.500 2.500 176.279 -173.779 RESID 457 (W): CA 7.107 7.107 57.851 -50.744 RESID 458 (E): CA 1.155 1.155 54.899 -53.744 RESID 458 (E): H 1.242 1.242 7.690 -6.448 RESID 460 (P): HA 1.733 1.733 4.031 -2.298 RESID 460 (P): CA 1.807 1.807 62.495 -60.688 RESID 461 (Q): N 8.876 8.876 121.568 -112.692 RESID 461 (Q): C 4.192 4.192 176.456 -172.264 RESID 461 (Q): CA 3.933 3.933 58.208 -54.275 RESID 461 (Q): CB 1.843 1.843 28.177 -26.334 RESID 462 (E): CA 1.056 1.056 57.594 -56.538 RESID 462 (E): H 1.135 1.135 8.300 -7.165 RESID 463 (L): CB 7.439 7.439 42.848 -35.409 N HA C CA CB H RESID 430 (T): ----- -0.325 ----- ----- ----- -0.363 RESID 431 (A): ----- -0.290 ----- ----- ----- -0.342 RESID 432 (V): ----- -0.484 ----- ----- ----- 0.329 RESID 433 (S): ----- -0.339 ----- ----- ----- -0.341 RESID 434 (E): ----- -0.167 ----- ----- ----- 0.398 RESID 435 (W): ----- 0.375 ----- ----- ----- 0.475 RESID 436 (T): ----- -0.157 ----- ----- ----- 1.287 RESID 437 (E): ----- -0.340 ----- ----- ----- 0.052 RESID 438 (Y): ----- -0.148 ----- ----- ----- 0.649 RESID 439 (K): ----- -0.461 ----- ----- ----- -0.377 RESID 440 (T): ----- -0.156 ----- ----- ----- 0.517 RESID 441 (A): ----- -0.239 ----- ----- ----- 0.351 RESID 442 (D): ----- -0.127 ----- ----- ----- -0.037 RESID 443 (G): ----- ----- ----- ----- ----- -0.538 RESID 444 (K): ----- -0.161 ----- ----- ----- -0.081 RESID 445 (T): ----- -0.154 ----- ----- ----- -0.205 RESID 446 (Y): ----- -0.126 ----- ----- ----- 0.421 RESID 447 (Y): ----- 0.043 ----- ----- ----- -0.491 RESID 448 (Y): ----- -0.454 ----- ----- ----- 0.538 RESID 449 (N): ----- -0.754 ----- ----- ----- 0.165 RESID 450 (N): ----- -1.023 ----- ----- ----- -0.192 RESID 451 (R): ----- -0.535 ----- ----- ----- -0.730 RESID 452 (T): ----- -0.454 ----- ----- ----- 0.034 RESID 453 (L): ----- -0.242 -173.030 ----- ----- 0.589 RESID 455 (S): ----- ----- -170.475 ----- ----- ----- RESID 456 (T): -116.479 ----- -164.563 ----- ----- ----- RESID 457 (W): -120.446 1.991 -173.779 -50.744 ----- ----- RESID 458 (E): ----- ----- ----- -53.744 ----- -6.448 RESID 460 (P): ----- -2.298 ----- -60.688 ----- ----- RESID 461 (Q): -112.692 ----- -172.264 -54.275 -26.334 ----- RESID 462 (E): ----- ----- ----- -56.538 ----- -7.165 RESID 463 (L): ----- ----- ----- ----- -35.409 ----- DATA CS_STAT_INFO N RMS: 116.582 ppm Count: 3 Average Difference: 116.539 +/- 3.877 ppm DATA CS_STAT_INFO HA RMS: 0.692 ppm Count: 28 Average Difference: 0.267 +/- 0.650 ppm DATA CS_STAT_INFO C RMS: 170.854 ppm Count: 5 Average Difference: 170.822 +/- 3.708 ppm DATA CS_STAT_INFO CA RMS: 55.297 ppm Count: 5 Average Difference: 55.198 +/- 3.699 ppm DATA CS_STAT_INFO CB RMS: 31.203 ppm Count: 2 Average Difference: 30.871 +/- 6.417 ppm DATA CS_STAT_INFO HN RMS: 1.909 ppm Count: 27 Average Difference: 0.431 +/- 1.895 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.705 -0.546 RESID 429 (A): H 8.092 8.092 8.240 -0.148 RESID 430 (T): HA 4.095 4.095 4.058 0.037 RESID 430 (T): H 8.045 8.045 7.873 0.172 RESID 431 (A): HA 4.148 4.148 4.106 0.042 RESID 431 (A): H 8.170 8.170 8.319 -0.149 RESID 432 (V): HA 3.892 3.892 3.887 0.005 RESID 432 (V): H 8.039 8.039 7.668 0.371 RESID 433 (S): HA 4.294 4.294 4.761 -0.467 RESID 433 (S): H 8.221 8.221 8.588 -0.367 RESID 434 (E): HA 3.987 3.987 4.175 -0.188 RESID 434 (E): H 8.644 8.644 8.167 0.477 RESID 435 (W): HA 5.114 5.114 4.775 0.339 RESID 435 (W): H 8.059 8.059 7.786 0.273 RESID 436 (T): HA 4.327 4.327 4.528 -0.201 RESID 436 (T): H 9.307 9.307 8.053 1.254 RESID 437 (E): HA 4.182 4.182 4.584 -0.402 RESID 437 (E): H 8.375 8.375 8.477 -0.102 RESID 438 (Y): HA 4.369 4.369 4.571 -0.202 RESID 438 (Y): H 8.435 8.435 8.395 0.040 RESID 439 (K): HA 5.254 5.254 5.546 -0.292 RESID 439 (K): H 8.007 8.007 8.490 -0.483 RESID 440 (T): HA 4.594 4.594 4.716 -0.122 RESID 440 (T): H 9.086 9.086 8.661 0.425 RESID 441 (A): HA 3.965 3.965 4.193 -0.228 RESID 441 (A): H 9.053 9.053 8.680 0.373 RESID 442 (D): HA 4.459 4.459 4.573 -0.114 RESID 442 (D): H 7.879 7.879 7.880 -0.001 RESID 443 (G): H 7.816 7.816 8.533 -0.717 RESID 444 (K): HA 4.357 4.357 4.517 -0.160 RESID 444 (K): H 7.732 7.732 7.746 -0.014 RESID 445 (T): HA 4.780 4.780 4.777 0.003 RESID 445 (T): H 8.542 8.542 8.296 0.246 RESID 446 (Y): HA 4.480 4.480 4.287 0.193 RESID 446 (Y): H 8.546 8.546 7.599 0.947 RESID 447 (Y): HA 4.961 4.961 4.960 0.001 RESID 447 (Y): H 8.684 8.684 9.034 -0.350 RESID 448 (Y): HA 5.396 5.396 5.576 -0.180 RESID 448 (Y): H 9.194 9.194 8.099 1.095 RESID 449 (N): HA 4.043 4.043 4.793 -0.750 RESID 449 (N): H 8.054 8.054 7.776 0.278 RESID 450 (N): HA 3.981 3.981 4.982 -1.001 RESID 450 (N): H 8.328 8.328 8.869 -0.541 RESID 451 (R): HA 4.059 4.059 4.473 -0.414 RESID 451 (R): H 8.219 8.219 9.126 -0.907 RESID 452 (T): HA 3.851 3.851 4.198 -0.347 RESID 452 (T): H 7.646 7.646 7.981 -0.335 RESID 453 (L): HA 3.422 3.422 3.810 -0.388 RESID 453 (L): C 1.549 1.549 174.590 -173.041 RESID 453 (L): H 7.729 7.729 7.262 0.467 RESID 455 (S): C 3.421 3.421 173.689 -170.268 RESID 456 (T): N 2.966 2.966 119.485 -116.519 RESID 456 (T): C 9.917 9.917 174.124 -164.207 RESID 457 (W): N 6.712 6.712 127.989 -121.277 RESID 457 (W): HA 6.846 6.846 4.824 2.022 RESID 457 (W): C 2.500 2.500 176.180 -173.680 RESID 457 (W): CA 7.107 7.107 57.795 -50.688 RESID 458 (E): CA 1.155 1.155 54.873 -53.718 RESID 458 (E): H 1.242 1.242 7.826 -6.584 RESID 460 (P): HA 1.733 1.733 4.390 -2.657 RESID 460 (P): CA 1.807 1.807 62.011 -60.203 RESID 461 (Q): N 8.876 8.876 120.515 -111.639 RESID 461 (Q): C 4.192 4.192 177.662 -173.470 RESID 461 (Q): CA 3.933 3.933 59.033 -55.100 RESID 461 (Q): CB 1.843 1.843 28.130 -26.287 RESID 462 (E): CA 1.056 1.056 57.925 -56.869 RESID 462 (E): H 1.135 1.135 8.380 -7.245 RESID 463 (L): CB 7.439 7.439 42.406 -34.967 N HA C CA CB H RESID 430 (T): ----- 0.037 ----- ----- ----- 0.172 RESID 431 (A): ----- 0.042 ----- ----- ----- -0.149 RESID 432 (V): ----- 0.005 ----- ----- ----- 0.371 RESID 433 (S): ----- -0.467 ----- ----- ----- -0.367 RESID 434 (E): ----- -0.188 ----- ----- ----- 0.477 RESID 435 (W): ----- 0.339 ----- ----- ----- 0.273 RESID 436 (T): ----- -0.201 ----- ----- ----- 1.254 RESID 437 (E): ----- -0.402 ----- ----- ----- -0.102 RESID 438 (Y): ----- -0.202 ----- ----- ----- 0.040 RESID 439 (K): ----- -0.292 ----- ----- ----- -0.483 RESID 440 (T): ----- -0.122 ----- ----- ----- 0.425 RESID 441 (A): ----- -0.228 ----- ----- ----- 0.373 RESID 442 (D): ----- -0.114 ----- ----- ----- -0.001 RESID 443 (G): ----- ----- ----- ----- ----- -0.717 RESID 444 (K): ----- -0.160 ----- ----- ----- -0.014 RESID 445 (T): ----- 0.003 ----- ----- ----- 0.246 RESID 446 (Y): ----- 0.193 ----- ----- ----- 0.947 RESID 447 (Y): ----- 0.001 ----- ----- ----- -0.350 RESID 448 (Y): ----- -0.180 ----- ----- ----- 1.095 RESID 449 (N): ----- -0.750 ----- ----- ----- 0.278 RESID 450 (N): ----- -1.001 ----- ----- ----- -0.541 RESID 451 (R): ----- -0.414 ----- ----- ----- -0.907 RESID 452 (T): ----- -0.347 ----- ----- ----- -0.335 RESID 453 (L): ----- -0.388 -173.041 ----- ----- 0.467 RESID 455 (S): ----- ----- -170.268 ----- ----- ----- RESID 456 (T): -116.519 ----- -164.207 ----- ----- ----- RESID 457 (W): -121.277 2.022 -173.680 -50.688 ----- ----- RESID 458 (E): ----- ----- ----- -53.718 ----- -6.584 RESID 460 (P): ----- -2.657 ----- -60.203 ----- ----- RESID 461 (Q): -111.639 ----- -173.470 -55.100 -26.287 ----- RESID 462 (E): ----- ----- ----- -56.869 ----- -7.245 RESID 463 (L): ----- ----- ----- ----- -34.967 ----- DATA CS_STAT_INFO N RMS: 116.545 ppm Count: 3 Average Difference: 116.478 +/- 4.819 ppm DATA CS_STAT_INFO HA RMS: 0.719 ppm Count: 28 Average Difference: 0.209 +/- 0.701 ppm DATA CS_STAT_INFO C RMS: 170.971 ppm Count: 5 Average Difference: 170.933 +/- 4.003 ppm DATA CS_STAT_INFO CA RMS: 55.407 ppm Count: 5 Average Difference: 55.316 +/- 3.547 ppm DATA CS_STAT_INFO CB RMS: 30.932 ppm Count: 2 Average Difference: 30.626 +/- 6.138 ppm DATA CS_STAT_INFO HN RMS: 1.953 ppm Count: 27 Average Difference: 0.427 +/- 1.942 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.559 -0.400 RESID 429 (A): H 8.092 8.092 8.240 -0.148 RESID 430 (T): HA 4.095 4.095 4.075 0.020 RESID 430 (T): H 8.045 8.045 8.303 -0.258 RESID 431 (A): HA 4.148 4.148 4.566 -0.418 RESID 431 (A): H 8.170 8.170 8.190 -0.020 RESID 432 (V): HA 3.892 3.892 4.404 -0.512 RESID 432 (V): H 8.039 8.039 8.299 -0.260 RESID 433 (S): HA 4.294 4.294 4.616 -0.322 RESID 433 (S): H 8.221 8.221 8.597 -0.376 RESID 434 (E): HA 3.987 3.987 4.241 -0.254 RESID 434 (E): H 8.644 8.644 8.541 0.103 RESID 435 (W): HA 5.114 5.114 4.760 0.354 RESID 435 (W): H 8.059 8.059 7.930 0.129 RESID 436 (T): HA 4.327 4.327 4.539 -0.212 RESID 436 (T): H 9.307 9.307 8.088 1.219 RESID 437 (E): HA 4.182 4.182 4.560 -0.378 RESID 437 (E): H 8.375 8.375 8.395 -0.020 RESID 438 (Y): HA 4.369 4.369 4.577 -0.208 RESID 438 (Y): H 8.435 8.435 8.480 -0.045 RESID 439 (K): HA 5.254 5.254 5.726 -0.472 RESID 439 (K): H 8.007 8.007 8.414 -0.407 RESID 440 (T): HA 4.594 4.594 4.713 -0.119 RESID 440 (T): H 9.086 9.086 8.431 0.655 RESID 441 (A): HA 3.965 3.965 4.109 -0.144 RESID 441 (A): H 9.053 9.053 8.753 0.300 RESID 442 (D): HA 4.459 4.459 4.584 -0.125 RESID 442 (D): H 7.879 7.879 8.008 -0.129 RESID 443 (G): H 7.816 7.816 8.294 -0.478 RESID 444 (K): HA 4.357 4.357 4.458 -0.101 RESID 444 (K): H 7.732 7.732 8.199 -0.467 RESID 445 (T): HA 4.780 4.780 4.872 -0.092 RESID 445 (T): H 8.542 8.542 8.718 -0.176 RESID 446 (Y): HA 4.480 4.480 4.760 -0.280 RESID 446 (Y): H 8.546 8.546 7.999 0.547 RESID 447 (Y): HA 4.961 4.961 5.036 -0.075 RESID 447 (Y): H 8.684 8.684 9.098 -0.414 RESID 448 (Y): HA 5.396 5.396 5.687 -0.291 RESID 448 (Y): H 9.194 9.194 8.296 0.898 RESID 449 (N): HA 4.043 4.043 4.839 -0.796 RESID 449 (N): H 8.054 8.054 7.935 0.119 RESID 450 (N): HA 3.981 3.981 5.052 -1.071 RESID 450 (N): H 8.328 8.328 8.822 -0.494 RESID 451 (R): HA 4.059 4.059 4.553 -0.494 RESID 451 (R): H 8.219 8.219 9.086 -0.867 RESID 452 (T): HA 3.851 3.851 4.312 -0.461 RESID 452 (T): H 7.646 7.646 7.691 -0.045 RESID 453 (L): HA 3.422 3.422 3.719 -0.297 RESID 453 (L): C 1.549 1.549 174.550 -173.001 RESID 453 (L): H 7.729 7.729 7.151 0.578 RESID 455 (S): C 3.421 3.421 173.574 -170.153 RESID 456 (T): N 2.966 2.966 119.039 -116.073 RESID 456 (T): C 9.917 9.917 174.524 -164.607 RESID 457 (W): N 6.712 6.712 127.719 -121.007 RESID 457 (W): HA 6.846 6.846 4.836 2.010 RESID 457 (W): C 2.500 2.500 176.375 -173.875 RESID 457 (W): CA 7.107 7.107 57.632 -50.525 RESID 458 (E): CA 1.155 1.155 54.857 -53.702 RESID 458 (E): H 1.242 1.242 7.882 -6.640 RESID 460 (P): HA 1.733 1.733 4.159 -2.426 RESID 460 (P): CA 1.807 1.807 62.322 -60.515 RESID 461 (Q): N 8.876 8.876 119.766 -110.890 RESID 461 (Q): C 4.192 4.192 177.471 -173.279 RESID 461 (Q): CA 3.933 3.933 58.613 -54.680 RESID 461 (Q): CB 1.843 1.843 28.339 -26.496 RESID 462 (E): CA 1.056 1.056 57.731 -56.675 RESID 462 (E): H 1.135 1.135 8.246 -7.111 RESID 463 (L): CB 7.439 7.439 41.703 -34.264 N HA C CA CB H RESID 430 (T): ----- 0.020 ----- ----- ----- -0.258 RESID 431 (A): ----- -0.418 ----- ----- ----- -0.020 RESID 432 (V): ----- -0.512 ----- ----- ----- -0.260 RESID 433 (S): ----- -0.322 ----- ----- ----- -0.376 RESID 434 (E): ----- -0.254 ----- ----- ----- 0.103 RESID 435 (W): ----- 0.354 ----- ----- ----- 0.129 RESID 436 (T): ----- -0.212 ----- ----- ----- 1.219 RESID 437 (E): ----- -0.378 ----- ----- ----- -0.020 RESID 438 (Y): ----- -0.208 ----- ----- ----- -0.045 RESID 439 (K): ----- -0.472 ----- ----- ----- -0.407 RESID 440 (T): ----- -0.119 ----- ----- ----- 0.655 RESID 441 (A): ----- -0.144 ----- ----- ----- 0.300 RESID 442 (D): ----- -0.125 ----- ----- ----- -0.129 RESID 443 (G): ----- ----- ----- ----- ----- -0.478 RESID 444 (K): ----- -0.101 ----- ----- ----- -0.467 RESID 445 (T): ----- -0.092 ----- ----- ----- -0.176 RESID 446 (Y): ----- -0.280 ----- ----- ----- 0.547 RESID 447 (Y): ----- -0.075 ----- ----- ----- -0.414 RESID 448 (Y): ----- -0.291 ----- ----- ----- 0.898 RESID 449 (N): ----- -0.796 ----- ----- ----- 0.119 RESID 450 (N): ----- -1.071 ----- ----- ----- -0.494 RESID 451 (R): ----- -0.494 ----- ----- ----- -0.867 RESID 452 (T): ----- -0.461 ----- ----- ----- -0.045 RESID 453 (L): ----- -0.297 -173.001 ----- ----- 0.578 RESID 455 (S): ----- ----- -170.153 ----- ----- ----- RESID 456 (T): -116.073 ----- -164.607 ----- ----- ----- RESID 457 (W): -121.007 2.010 -173.875 -50.525 ----- ----- RESID 458 (E): ----- ----- ----- -53.702 ----- -6.640 RESID 460 (P): ----- -2.426 ----- -60.515 ----- ----- RESID 461 (Q): -110.890 ----- -173.279 -54.680 -26.496 ----- RESID 462 (E): ----- ----- ----- -56.675 ----- -7.111 RESID 463 (L): ----- ----- ----- ----- -34.264 ----- DATA CS_STAT_INFO N RMS: 116.064 ppm Count: 3 Average Difference: 115.990 +/- 5.059 ppm DATA CS_STAT_INFO HA RMS: 0.707 ppm Count: 28 Average Difference: 0.268 +/- 0.666 ppm DATA CS_STAT_INFO C RMS: 171.018 ppm Count: 5 Average Difference: 170.983 +/- 3.842 ppm DATA CS_STAT_INFO CA RMS: 55.318 ppm Count: 5 Average Difference: 55.219 +/- 3.701 ppm DATA CS_STAT_INFO CB RMS: 30.627 ppm Count: 2 Average Difference: 30.380 +/- 5.492 ppm DATA CS_STAT_INFO HN RMS: 1.927 ppm Count: 27 Average Difference: 0.511 +/- 1.893 ppm