For BMRB entry 19059: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 124.461 -2.621 RESID 309 (F): HA 4.940 4.940 4.843 0.097 RESID 309 (F): CA 55.410 55.410 55.747 -0.337 RESID 309 (F): CB 39.170 39.170 39.730 -0.560 RESID 309 (F): H 7.350 7.350 8.344 -0.994 RESID 310 (P): HA 4.460 4.460 4.529 -0.069 RESID 310 (P): C 176.640 176.640 176.461 0.179 RESID 310 (P): CA 63.290 63.290 62.434 0.856 RESID 310 (P): CB 32.130 32.130 32.446 -0.316 RESID 311 (R): N 121.380 121.380 121.720 -0.340 RESID 311 (R): HA 4.290 4.290 4.410 -0.120 RESID 311 (R): C 175.960 175.960 175.954 0.006 RESID 311 (R): CA 56.290 56.290 55.853 0.437 RESID 311 (R): CB 30.860 30.860 29.640 1.220 RESID 311 (R): H 8.300 8.300 8.561 -0.261 RESID 312 (A): N 125.050 125.050 123.560 1.490 RESID 312 (A): HA 4.320 4.320 4.372 -0.052 RESID 312 (A): C 177.250 177.250 176.876 0.374 RESID 312 (A): CA 52.290 52.290 51.246 1.044 RESID 312 (A): CB 19.120 19.120 17.949 1.171 RESID 312 (A): H 8.340 8.340 7.506 0.834 RESID 313 (M): N 121.320 121.320 120.503 0.817 RESID 313 (M): HA 4.660 4.660 3.985 0.675 RESID 313 (M): CA 53.150 53.150 54.846 -1.696 RESID 313 (M): CB 32.670 32.670 31.531 1.139 RESID 313 (M): H 8.220 8.220 7.910 0.310 RESID 314 (P): HA 4.270 4.270 4.453 -0.183 RESID 314 (P): C 177.160 177.160 175.507 1.653 RESID 314 (P): CA 62.860 62.860 62.570 0.290 RESID 314 (P): CB 31.710 31.710 32.045 -0.335 RESID 315 (I): N 120.310 120.310 116.549 3.761 RESID 315 (I): HA 3.890 3.890 4.158 -0.268 RESID 315 (I): C 176.020 176.020 177.893 -1.873 RESID 315 (I): CA 62.460 62.460 62.251 0.209 RESID 315 (I): CB 38.470 38.470 37.822 0.648 RESID 315 (I): H 8.200 8.200 8.352 -0.152 RESID 316 (W): N 120.420 120.420 120.415 0.005 RESID 316 (W): HA 4.430 4.430 4.369 0.061 RESID 316 (W): C 175.730 175.730 175.638 0.092 RESID 316 (W): CA 56.480 56.480 58.301 -1.821 RESID 316 (W): CB 29.000 29.000 28.272 0.728 RESID 316 (W): H 7.330 7.330 8.085 -0.755 RESID 317 (A): N 125.110 125.110 123.596 1.514 RESID 317 (A): HA 4.320 4.320 4.180 0.140 RESID 317 (A): C 176.730 176.730 175.061 1.669 RESID 317 (A): CA 52.030 52.030 50.715 1.315 RESID 317 (A): CB 19.360 19.360 16.549 2.811 RESID 317 (A): H 7.630 7.630 6.969 0.661 RESID 318 (R): N 120.770 120.770 121.915 -1.145 RESID 318 (R): HA 4.470 4.470 4.683 -0.213 RESID 318 (R): CA 54.120 54.120 53.266 0.855 RESID 318 (R): CB 30.370 30.370 32.727 -2.357 RESID 318 (R): H 7.840 7.840 7.656 0.184 RESID 319 (P): HA 4.390 4.390 4.437 -0.047 RESID 319 (P): C 176.490 176.490 176.308 0.182 RESID 319 (P): CA 63.890 63.890 64.192 -0.302 RESID 319 (P): CB 31.880 31.880 31.838 0.042 RESID 320 (D): N 117.940 117.940 118.768 -0.828 RESID 320 (D): HA 4.530 4.530 4.697 -0.167 RESID 320 (D): C 175.560 175.560 174.761 0.799 RESID 320 (D): CA 54.060 54.060 53.374 0.686 RESID 320 (D): CB 40.490 40.490 40.303 0.187 RESID 320 (D): H 8.320 8.320 8.315 0.005 RESID 321 (Y): N 120.580 120.580 122.540 -1.960 RESID 321 (Y): HA 4.530 4.530 4.184 0.346 RESID 321 (Y): C 174.720 174.720 175.440 -0.720 RESID 321 (Y): CA 58.080 58.080 58.191 -0.110 RESID 321 (Y): CB 39.140 39.140 39.141 -0.001 RESID 321 (Y): H 7.840 7.840 7.910 -0.070 RESID 322 (N): N 123.950 123.950 125.020 -1.070 RESID 322 (N): HA 4.930 4.930 4.606 0.324 RESID 322 (N): CA 50.810 50.810 51.806 -0.996 RESID 322 (N): CB 39.150 39.150 38.456 0.694 RESID 322 (N): H 8.180 8.180 7.994 0.186 RESID 323 (P): HA 4.490 4.490 4.588 -0.098 RESID 323 (P): CA 61.440 61.440 62.047 -0.607 RESID 323 (P): CB 30.930 30.930 31.167 -0.237 RESID 324 (P): HA 4.400 4.400 4.458 -0.058 RESID 324 (P): C 176.550 176.550 177.248 -0.698 RESID 324 (P): CA 62.950 62.950 62.233 0.717 RESID 324 (P): CB 31.990 31.990 32.898 -0.908 RESID 325 (L): N 122.420 122.420 119.834 2.586 RESID 325 (L): HA 4.350 4.350 4.440 -0.090 RESID 325 (L): C 177.030 177.030 177.563 -0.533 RESID 325 (L): CA 55.110 55.110 54.227 0.883 RESID 325 (L): CB 42.380 42.380 42.681 -0.301 RESID 325 (L): H 8.250 8.250 8.228 0.022 RESID 326 (L): N 124.270 124.270 121.965 2.305 RESID 326 (L): HA 4.420 4.420 4.401 0.019 RESID 326 (L): C 176.140 176.140 176.496 -0.356 RESID 326 (L): CA 55.120 55.120 55.315 -0.195 RESID 326 (L): CB 42.380 42.380 41.611 0.769 RESID 326 (L): H 8.270 8.270 8.354 -0.084 N HA C CA CB H RESID 310 (P): ----- -0.069 0.179 0.856 -0.316 ----- RESID 311 (R): -0.340 -0.120 0.006 0.437 1.220 -0.261 RESID 312 (A): 1.490 -0.052 0.374 1.044 1.171 0.834 RESID 313 (M): 0.817 0.675 ----- -1.696 1.139 0.310 RESID 314 (P): ----- -0.183 1.653 0.290 -0.335 ----- RESID 315 (I): 3.761 -0.268 -1.873 0.209 0.648 -0.152 RESID 316 (W): 0.005 0.061 0.092 -1.821 0.728 -0.755 RESID 317 (A): 1.514 0.140 1.669 1.315 2.811 0.661 RESID 318 (R): -1.145 -0.213 ----- 0.855 -2.357 0.184 RESID 319 (P): ----- -0.047 0.182 -0.302 0.042 ----- RESID 320 (D): -0.828 -0.167 0.799 0.686 0.187 0.005 RESID 321 (Y): -1.960 0.346 -0.720 -0.110 -0.001 -0.070 RESID 322 (N): -1.070 0.324 ----- -0.996 0.694 0.186 RESID 323 (P): ----- -0.098 ----- -0.607 -0.237 ----- RESID 324 (P): ----- -0.058 -0.698 0.717 -0.908 ----- RESID 325 (L): 2.586 -0.090 -0.533 0.883 -0.301 0.022 RESID 326 (L): 2.305 0.019 -0.356 -0.195 0.769 -0.084 DATA CS_STAT_INFO N RMS: 1.867 ppm Count: 13 Average Difference: -0.347 +/- 1.909 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 18 Average Difference: -0.016 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 13 Average Difference: -0.060 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 0.887 ppm Count: 18 Average Difference: -0.068 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 18 Average Difference: -0.244 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 13 Average Difference: 0.009 +/- 0.496 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 123.637 -1.797 RESID 309 (F): HA 4.940 4.940 4.860 0.080 RESID 309 (F): CA 55.410 55.410 55.750 -0.340 RESID 309 (F): CB 39.170 39.170 39.444 -0.275 RESID 309 (F): H 7.350 7.350 7.850 -0.500 RESID 310 (P): HA 4.460 4.460 4.518 -0.058 RESID 310 (P): C 176.640 176.640 176.493 0.147 RESID 310 (P): CA 63.290 63.290 62.522 0.769 RESID 310 (P): CB 32.130 32.130 32.491 -0.361 RESID 311 (R): N 121.380 121.380 122.482 -1.102 RESID 311 (R): HA 4.290 4.290 4.595 -0.305 RESID 311 (R): C 175.960 175.960 175.104 0.856 RESID 311 (R): CA 56.290 56.290 56.155 0.135 RESID 311 (R): CB 30.860 30.860 30.503 0.357 RESID 311 (R): H 8.300 8.300 8.608 -0.308 RESID 312 (A): N 125.050 125.050 127.764 -2.714 RESID 312 (A): HA 4.320 4.320 4.719 -0.399 RESID 312 (A): C 177.250 177.250 176.177 1.073 RESID 312 (A): CA 52.290 52.290 51.468 0.822 RESID 312 (A): CB 19.120 19.120 20.372 -1.252 RESID 312 (A): H 8.340 8.340 8.367 -0.027 RESID 313 (M): N 121.320 121.320 120.474 0.846 RESID 313 (M): HA 4.660 4.660 4.498 0.162 RESID 313 (M): CA 53.150 53.150 54.453 -1.303 RESID 313 (M): CB 32.670 32.670 32.145 0.525 RESID 313 (M): H 8.220 8.220 8.175 0.045 RESID 314 (P): HA 4.270 4.270 4.462 -0.192 RESID 314 (P): C 177.160 177.160 175.759 1.401 RESID 314 (P): CA 62.860 62.860 62.674 0.186 RESID 314 (P): CB 31.710 31.710 32.396 -0.686 RESID 315 (I): N 120.310 120.310 117.088 3.222 RESID 315 (I): HA 3.890 3.890 4.220 -0.330 RESID 315 (I): C 176.020 176.020 177.598 -1.578 RESID 315 (I): CA 62.460 62.460 63.541 -1.081 RESID 315 (I): CB 38.470 38.470 38.640 -0.170 RESID 315 (I): H 8.200 8.200 8.182 0.018 RESID 316 (W): N 120.420 120.420 120.313 0.107 RESID 316 (W): HA 4.430 4.430 4.238 0.192 RESID 316 (W): C 175.730 175.730 175.156 0.574 RESID 316 (W): CA 56.480 56.480 57.906 -1.426 RESID 316 (W): CB 29.000 29.000 28.775 0.225 RESID 316 (W): H 7.330 7.330 7.932 -0.602 RESID 317 (A): N 125.110 125.110 122.748 2.362 RESID 317 (A): HA 4.320 4.320 4.228 0.092 RESID 317 (A): C 176.730 176.730 175.393 1.337 RESID 317 (A): CA 52.030 52.030 50.933 1.097 RESID 317 (A): CB 19.360 19.360 17.272 2.088 RESID 317 (A): H 7.630 7.630 6.929 0.701 RESID 318 (R): N 120.770 120.770 121.533 -0.763 RESID 318 (R): HA 4.470 4.470 4.589 -0.119 RESID 318 (R): CA 54.120 54.120 52.821 1.299 RESID 318 (R): CB 30.370 30.370 32.603 -2.233 RESID 318 (R): H 7.840 7.840 7.751 0.089 RESID 319 (P): HA 4.390 4.390 4.383 0.007 RESID 319 (P): C 176.490 176.490 176.566 -0.076 RESID 319 (P): CA 63.890 63.890 64.825 -0.935 RESID 319 (P): CB 31.880 31.880 31.861 0.019 RESID 320 (D): N 117.940 117.940 118.075 -0.135 RESID 320 (D): HA 4.530 4.530 4.824 -0.294 RESID 320 (D): C 175.560 175.560 174.796 0.764 RESID 320 (D): CA 54.060 54.060 53.115 0.945 RESID 320 (D): CB 40.490 40.490 40.107 0.383 RESID 320 (D): H 8.320 8.320 8.072 0.248 RESID 321 (Y): N 120.580 120.580 121.395 -0.815 RESID 321 (Y): HA 4.530 4.530 4.235 0.295 RESID 321 (Y): C 174.720 174.720 174.674 0.046 RESID 321 (Y): CA 58.080 58.080 58.711 -0.631 RESID 321 (Y): CB 39.140 39.140 38.892 0.248 RESID 321 (Y): H 7.840 7.840 7.395 0.445 RESID 322 (N): N 123.950 123.950 124.508 -0.558 RESID 322 (N): HA 4.930 4.930 4.607 0.323 RESID 322 (N): CA 50.810 50.810 52.341 -1.531 RESID 322 (N): CB 39.150 39.150 37.755 1.395 RESID 322 (N): H 8.180 8.180 8.252 -0.072 RESID 323 (P): HA 4.490 4.490 4.622 -0.132 RESID 323 (P): CA 61.440 61.440 61.985 -0.545 RESID 323 (P): CB 30.930 30.930 31.211 -0.281 RESID 324 (P): HA 4.400 4.400 4.434 -0.034 RESID 324 (P): C 176.550 176.550 176.727 -0.177 RESID 324 (P): CA 62.950 62.950 62.354 0.596 RESID 324 (P): CB 31.990 31.990 33.238 -1.248 RESID 325 (L): N 122.420 122.420 117.950 4.470 RESID 325 (L): HA 4.350 4.350 4.161 0.189 RESID 325 (L): C 177.030 177.030 176.491 0.539 RESID 325 (L): CA 55.110 55.110 55.423 -0.313 RESID 325 (L): CB 42.380 42.380 41.912 0.468 RESID 325 (L): H 8.250 8.250 8.338 -0.088 RESID 326 (L): N 124.270 124.270 117.778 6.492 RESID 326 (L): HA 4.420 4.420 4.752 -0.332 RESID 326 (L): C 176.140 176.140 175.661 0.479 RESID 326 (L): CA 55.120 55.120 54.657 0.463 RESID 326 (L): CB 42.380 42.380 42.509 -0.129 RESID 326 (L): H 8.270 8.270 7.936 0.335 N HA C CA CB H RESID 310 (P): ----- -0.058 0.147 0.769 -0.361 ----- RESID 311 (R): -1.102 -0.305 0.856 0.135 0.357 -0.308 RESID 312 (A): -2.714 -0.399 1.073 0.822 -1.252 -0.027 RESID 313 (M): 0.846 0.162 ----- -1.303 0.525 0.045 RESID 314 (P): ----- -0.192 1.401 0.186 -0.686 ----- RESID 315 (I): 3.222 -0.330 -1.578 -1.081 -0.170 0.018 RESID 316 (W): 0.107 0.192 0.574 -1.426 0.225 -0.602 RESID 317 (A): 2.362 0.092 1.337 1.097 2.088 0.701 RESID 318 (R): -0.763 -0.119 ----- 1.299 -2.233 0.089 RESID 319 (P): ----- 0.007 -0.076 -0.935 0.019 ----- RESID 320 (D): -0.135 -0.294 0.764 0.945 0.383 0.248 RESID 321 (Y): -0.815 0.295 0.046 -0.631 0.248 0.445 RESID 322 (N): -0.558 0.323 ----- -1.531 1.395 -0.072 RESID 323 (P): ----- -0.132 ----- -0.545 -0.281 ----- RESID 324 (P): ----- -0.034 -0.177 0.596 -1.248 ----- RESID 325 (L): 4.470 0.189 0.539 -0.313 0.468 -0.088 RESID 326 (L): 6.492 -0.332 0.479 0.463 -0.129 0.335 DATA CS_STAT_INFO N RMS: 2.663 ppm Count: 13 Average Difference: -0.740 +/- 2.663 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 18 Average Difference: 0.047 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 13 Average Difference: -0.414 +/- 0.785 ppm DATA CS_STAT_INFO CA RMS: 0.904 ppm Count: 18 Average Difference: 0.099 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 0.946 ppm Count: 18 Average Difference: 0.051 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 13 Average Difference: -0.022 +/- 0.364 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 119.308 2.532 RESID 309 (F): HA 4.940 4.940 4.947 -0.007 RESID 309 (F): CA 55.410 55.410 55.492 -0.082 RESID 309 (F): CB 39.170 39.170 38.723 0.447 RESID 309 (F): H 7.350 7.350 7.428 -0.078 RESID 310 (P): HA 4.460 4.460 4.640 -0.180 RESID 310 (P): C 176.640 176.640 176.019 0.621 RESID 310 (P): CA 63.290 63.290 63.335 -0.045 RESID 310 (P): CB 32.130 32.130 32.468 -0.338 RESID 311 (R): N 121.380 121.380 121.923 -0.543 RESID 311 (R): HA 4.290 4.290 4.592 -0.302 RESID 311 (R): C 175.960 175.960 175.447 0.513 RESID 311 (R): CA 56.290 56.290 55.722 0.568 RESID 311 (R): CB 30.860 30.860 30.457 0.403 RESID 311 (R): H 8.300 8.300 8.484 -0.184 RESID 312 (A): N 125.050 125.050 124.609 0.441 RESID 312 (A): HA 4.320 4.320 3.995 0.325 RESID 312 (A): C 177.250 177.250 177.135 0.115 RESID 312 (A): CA 52.290 52.290 52.447 -0.156 RESID 312 (A): CB 19.120 19.120 18.553 0.567 RESID 312 (A): H 8.340 8.340 8.367 -0.027 RESID 313 (M): N 121.320 121.320 117.099 4.221 RESID 313 (M): HA 4.660 4.660 4.043 0.617 RESID 313 (M): CA 53.150 53.150 55.023 -1.873 RESID 313 (M): CB 32.670 32.670 31.463 1.206 RESID 313 (M): H 8.220 8.220 8.191 0.029 RESID 314 (P): HA 4.270 4.270 4.548 -0.278 RESID 314 (P): C 177.160 177.160 176.509 0.651 RESID 314 (P): CA 62.860 62.860 62.203 0.657 RESID 314 (P): CB 31.710 31.710 32.295 -0.585 RESID 315 (I): N 120.310 120.310 117.120 3.190 RESID 315 (I): HA 3.890 3.890 3.871 0.019 RESID 315 (I): C 176.020 176.020 176.691 -0.671 RESID 315 (I): CA 62.460 62.460 62.818 -0.358 RESID 315 (I): CB 38.470 38.470 37.188 1.282 RESID 315 (I): H 8.200 8.200 8.239 -0.039 RESID 316 (W): N 120.420 120.420 119.103 1.317 RESID 316 (W): HA 4.430 4.430 4.154 0.276 RESID 316 (W): C 175.730 175.730 175.980 -0.250 RESID 316 (W): CA 56.480 56.480 57.851 -1.371 RESID 316 (W): CB 29.000 29.000 28.352 0.648 RESID 316 (W): H 7.330 7.330 7.793 -0.463 RESID 317 (A): N 125.110 125.110 123.506 1.604 RESID 317 (A): HA 4.320 4.320 4.213 0.107 RESID 317 (A): C 176.730 176.730 175.064 1.666 RESID 317 (A): CA 52.030 52.030 50.576 1.454 RESID 317 (A): CB 19.360 19.360 16.865 2.495 RESID 317 (A): H 7.630 7.630 6.815 0.815 RESID 318 (R): N 120.770 120.770 121.720 -0.950 RESID 318 (R): HA 4.470 4.470 4.613 -0.143 RESID 318 (R): CA 54.120 54.120 53.072 1.048 RESID 318 (R): CB 30.370 30.370 33.167 -2.797 RESID 318 (R): H 7.840 7.840 7.459 0.381 RESID 319 (P): HA 4.390 4.390 4.413 -0.023 RESID 319 (P): C 176.490 176.490 176.349 0.141 RESID 319 (P): CA 63.890 63.890 64.747 -0.857 RESID 319 (P): CB 31.880 31.880 31.989 -0.109 RESID 320 (D): N 117.940 117.940 118.381 -0.441 RESID 320 (D): HA 4.530 4.530 4.687 -0.157 RESID 320 (D): C 175.560 175.560 174.789 0.771 RESID 320 (D): CA 54.060 54.060 53.333 0.727 RESID 320 (D): CB 40.490 40.490 40.356 0.134 RESID 320 (D): H 8.320 8.320 8.499 -0.179 RESID 321 (Y): N 120.580 120.580 122.966 -2.386 RESID 321 (Y): HA 4.530 4.530 4.301 0.229 RESID 321 (Y): C 174.720 174.720 175.030 -0.310 RESID 321 (Y): CA 58.080 58.080 58.057 0.023 RESID 321 (Y): CB 39.140 39.140 38.879 0.261 RESID 321 (Y): H 7.840 7.840 7.744 0.096 RESID 322 (N): N 123.950 123.950 125.577 -1.627 RESID 322 (N): HA 4.930 4.930 4.723 0.207 RESID 322 (N): CA 50.810 50.810 51.777 -0.967 RESID 322 (N): CB 39.150 39.150 38.449 0.701 RESID 322 (N): H 8.180 8.180 8.310 -0.130 RESID 323 (P): HA 4.490 4.490 4.596 -0.105 RESID 323 (P): CA 61.440 61.440 62.174 -0.734 RESID 323 (P): CB 30.930 30.930 31.130 -0.200 RESID 324 (P): HA 4.400 4.400 4.483 -0.083 RESID 324 (P): C 176.550 176.550 175.603 0.947 RESID 324 (P): CA 62.950 62.950 62.577 0.374 RESID 324 (P): CB 31.990 31.990 33.236 -1.246 RESID 325 (L): N 122.420 122.420 119.488 2.932 RESID 325 (L): HA 4.350 4.350 4.570 -0.220 RESID 325 (L): C 177.030 177.030 175.652 1.378 RESID 325 (L): CA 55.110 55.110 55.145 -0.035 RESID 325 (L): CB 42.380 42.380 42.729 -0.349 RESID 325 (L): H 8.250 8.250 8.290 -0.040 RESID 326 (L): N 124.270 124.270 120.254 4.016 RESID 326 (L): HA 4.420 4.420 4.844 -0.424 RESID 326 (L): C 176.140 176.140 175.894 0.246 RESID 326 (L): CA 55.120 55.120 55.061 0.059 RESID 326 (L): CB 42.380 42.380 44.798 -2.418 RESID 326 (L): H 8.270 8.270 8.075 0.195 N HA C CA CB H RESID 310 (P): ----- -0.180 0.621 -0.045 -0.338 ----- RESID 311 (R): -0.543 -0.302 0.513 0.568 0.403 -0.184 RESID 312 (A): 0.441 0.325 0.115 -0.156 0.567 -0.027 RESID 313 (M): 4.221 0.617 ----- -1.873 1.206 0.029 RESID 314 (P): ----- -0.278 0.651 0.657 -0.585 ----- RESID 315 (I): 3.190 0.019 -0.671 -0.358 1.282 -0.039 RESID 316 (W): 1.317 0.276 -0.250 -1.371 0.648 -0.463 RESID 317 (A): 1.604 0.107 1.666 1.454 2.495 0.815 RESID 318 (R): -0.950 -0.143 ----- 1.048 -2.797 0.381 RESID 319 (P): ----- -0.023 0.141 -0.857 -0.109 ----- RESID 320 (D): -0.441 -0.157 0.771 0.727 0.134 -0.179 RESID 321 (Y): -2.386 0.229 -0.310 0.023 0.261 0.096 RESID 322 (N): -1.627 0.207 ----- -0.967 0.701 -0.130 RESID 323 (P): ----- -0.105 ----- -0.734 -0.200 ----- RESID 324 (P): ----- -0.083 0.947 0.374 -1.246 ----- RESID 325 (L): 2.932 -0.220 1.378 -0.035 -0.349 -0.040 RESID 326 (L): 4.016 -0.424 0.246 0.059 -2.418 0.195 DATA CS_STAT_INFO N RMS: 2.376 ppm Count: 13 Average Difference: -1.100 +/- 2.191 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 18 Average Difference: 0.008 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.782 ppm Count: 13 Average Difference: -0.448 +/- 0.667 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 18 Average Difference: 0.087 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 18 Average Difference: -0.006 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.299 ppm Count: 13 Average Difference: -0.029 +/- 0.310 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 121.186 0.654 RESID 309 (F): HA 4.940 4.940 4.391 0.549 RESID 309 (F): CA 55.410 55.410 57.267 -1.857 RESID 309 (F): CB 39.170 39.170 38.890 0.280 RESID 309 (F): H 7.350 7.350 8.292 -0.942 RESID 310 (P): HA 4.460 4.460 4.609 -0.149 RESID 310 (P): C 176.640 176.640 176.544 0.096 RESID 310 (P): CA 63.290 63.290 62.825 0.465 RESID 310 (P): CB 32.130 32.130 32.593 -0.463 RESID 311 (R): N 121.380 121.380 122.840 -1.460 RESID 311 (R): HA 4.290 4.290 4.538 -0.248 RESID 311 (R): C 175.960 175.960 176.946 -0.986 RESID 311 (R): CA 56.290 56.290 55.566 0.724 RESID 311 (R): CB 30.860 30.860 31.069 -0.209 RESID 311 (R): H 8.300 8.300 8.602 -0.302 RESID 312 (A): N 125.050 125.050 123.329 1.721 RESID 312 (A): HA 4.320 4.320 4.456 -0.136 RESID 312 (A): C 177.250 177.250 176.575 0.675 RESID 312 (A): CA 52.290 52.290 52.612 -0.322 RESID 312 (A): CB 19.120 19.120 18.513 0.607 RESID 312 (A): H 8.340 8.340 8.520 -0.180 RESID 313 (M): N 121.320 121.320 118.808 2.512 RESID 313 (M): HA 4.660 4.660 4.756 -0.096 RESID 313 (M): CA 53.150 53.150 52.232 0.918 RESID 313 (M): CB 32.670 32.670 34.511 -1.841 RESID 313 (M): H 8.220 8.220 7.246 0.974 RESID 314 (P): HA 4.270 4.270 4.489 -0.218 RESID 314 (P): C 177.160 177.160 175.821 1.339 RESID 314 (P): CA 62.860 62.860 62.545 0.315 RESID 314 (P): CB 31.710 31.710 32.349 -0.639 RESID 315 (I): N 120.310 120.310 118.395 1.915 RESID 315 (I): HA 3.890 3.890 4.195 -0.305 RESID 315 (I): C 176.020 176.020 176.003 0.017 RESID 315 (I): CA 62.460 62.460 61.807 0.653 RESID 315 (I): CB 38.470 38.470 38.825 -0.354 RESID 315 (I): H 8.200 8.200 8.294 -0.094 RESID 316 (W): N 120.420 120.420 116.863 3.557 RESID 316 (W): HA 4.430 4.430 4.873 -0.443 RESID 316 (W): C 175.730 175.730 174.907 0.823 RESID 316 (W): CA 56.480 56.480 56.453 0.027 RESID 316 (W): CB 29.000 29.000 29.737 -0.737 RESID 316 (W): H 7.330 7.330 7.370 -0.040 RESID 317 (A): N 125.110 125.110 123.284 1.826 RESID 317 (A): HA 4.320 4.320 4.282 0.038 RESID 317 (A): C 176.730 176.730 175.130 1.600 RESID 317 (A): CA 52.030 52.030 51.212 0.818 RESID 317 (A): CB 19.360 19.360 17.765 1.595 RESID 317 (A): H 7.630 7.630 6.969 0.661 RESID 318 (R): N 120.770 120.770 121.267 -0.497 RESID 318 (R): HA 4.470 4.470 4.696 -0.226 RESID 318 (R): CA 54.120 54.120 52.687 1.433 RESID 318 (R): CB 30.370 30.370 31.977 -1.607 RESID 318 (R): H 7.840 7.840 7.890 -0.050 RESID 319 (P): HA 4.390 4.390 4.407 -0.017 RESID 319 (P): C 176.490 176.490 176.626 -0.136 RESID 319 (P): CA 63.890 63.890 65.208 -1.318 RESID 319 (P): CB 31.880 31.880 31.963 -0.083 RESID 320 (D): N 117.940 117.940 117.616 0.324 RESID 320 (D): HA 4.530 4.530 4.732 -0.202 RESID 320 (D): C 175.560 175.560 174.295 1.265 RESID 320 (D): CA 54.060 54.060 52.804 1.256 RESID 320 (D): CB 40.490 40.490 39.934 0.556 RESID 320 (D): H 8.320 8.320 8.212 0.108 RESID 321 (Y): N 120.580 120.580 121.682 -1.102 RESID 321 (Y): HA 4.530 4.530 4.162 0.368 RESID 321 (Y): C 174.720 174.720 175.341 -0.621 RESID 321 (Y): CA 58.080 58.080 58.479 -0.399 RESID 321 (Y): CB 39.140 39.140 38.285 0.855 RESID 321 (Y): H 7.840 7.840 7.485 0.355 RESID 322 (N): N 123.950 123.950 126.021 -2.071 RESID 322 (N): HA 4.930 4.930 4.501 0.429 RESID 322 (N): CA 50.810 50.810 51.871 -1.061 RESID 322 (N): CB 39.150 39.150 38.567 0.583 RESID 322 (N): H 8.180 8.180 8.335 -0.155 RESID 323 (P): HA 4.490 4.490 4.482 0.008 RESID 323 (P): CA 61.440 61.440 61.508 -0.068 RESID 323 (P): CB 30.930 30.930 31.008 -0.078 RESID 324 (P): HA 4.400 4.400 4.446 -0.046 RESID 324 (P): C 176.550 176.550 175.964 0.586 RESID 324 (P): CA 62.950 62.950 62.217 0.733 RESID 324 (P): CB 31.990 31.990 33.452 -1.462 RESID 325 (L): N 122.420 122.420 120.278 2.142 RESID 325 (L): HA 4.350 4.350 4.513 -0.163 RESID 325 (L): C 177.030 177.030 176.456 0.574 RESID 325 (L): CA 55.110 55.110 54.667 0.443 RESID 325 (L): CB 42.380 42.380 43.858 -1.478 RESID 325 (L): H 8.250 8.250 8.221 0.029 RESID 326 (L): N 124.270 124.270 123.663 0.607 RESID 326 (L): HA 4.420 4.420 4.092 0.328 RESID 326 (L): C 176.140 176.140 176.300 -0.160 RESID 326 (L): CA 55.120 55.120 55.603 -0.484 RESID 326 (L): CB 42.380 42.380 42.035 0.345 RESID 326 (L): H 8.270 8.270 8.386 -0.116 N HA C CA CB H RESID 310 (P): ----- -0.149 0.096 0.465 -0.463 ----- RESID 311 (R): -1.460 -0.248 -0.986 0.724 -0.209 -0.302 RESID 312 (A): 1.721 -0.136 0.675 -0.322 0.607 -0.180 RESID 313 (M): 2.512 -0.096 ----- 0.918 -1.841 0.974 RESID 314 (P): ----- -0.218 1.339 0.315 -0.639 ----- RESID 315 (I): 1.915 -0.305 0.017 0.653 -0.354 -0.094 RESID 316 (W): 3.557 -0.443 0.823 0.027 -0.737 -0.040 RESID 317 (A): 1.826 0.038 1.600 0.818 1.595 0.661 RESID 318 (R): -0.497 -0.226 ----- 1.433 -1.607 -0.050 RESID 319 (P): ----- -0.017 -0.136 -1.318 -0.083 ----- RESID 320 (D): 0.324 -0.202 1.265 1.256 0.556 0.108 RESID 321 (Y): -1.102 0.368 -0.621 -0.399 0.855 0.355 RESID 322 (N): -2.071 0.429 ----- -1.061 0.583 -0.155 RESID 323 (P): ----- 0.008 ----- -0.068 -0.078 ----- RESID 324 (P): ----- -0.046 0.586 0.733 -1.462 ----- RESID 325 (L): 2.142 -0.163 0.574 0.443 -1.478 0.029 RESID 326 (L): 0.607 0.328 -0.160 -0.484 0.345 -0.116 DATA CS_STAT_INFO N RMS: 1.804 ppm Count: 13 Average Difference: -0.779 +/- 1.693 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 18 Average Difference: 0.029 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 13 Average Difference: -0.390 +/- 0.774 ppm DATA CS_STAT_INFO CA RMS: 0.880 ppm Count: 18 Average Difference: -0.126 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 0.947 ppm Count: 18 Average Difference: 0.230 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 13 Average Difference: -0.019 +/- 0.464 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 122.750 -0.910 RESID 309 (F): HA 4.940 4.940 4.914 0.026 RESID 309 (F): CA 55.410 55.410 55.427 -0.017 RESID 309 (F): CB 39.170 39.170 39.141 0.029 RESID 309 (F): H 7.350 7.350 7.896 -0.546 RESID 310 (P): HA 4.460 4.460 4.570 -0.110 RESID 310 (P): C 176.640 176.640 176.242 0.398 RESID 310 (P): CA 63.290 63.290 62.356 0.934 RESID 310 (P): CB 32.130 32.130 30.570 1.560 RESID 311 (R): N 121.380 121.380 119.055 2.325 RESID 311 (R): HA 4.290 4.290 3.945 0.345 RESID 311 (R): C 175.960 175.960 175.876 0.084 RESID 311 (R): CA 56.290 56.290 57.360 -1.070 RESID 311 (R): CB 30.860 30.860 29.526 1.334 RESID 311 (R): H 8.300 8.300 8.132 0.168 RESID 312 (A): N 125.050 125.050 124.098 0.952 RESID 312 (A): HA 4.320 4.320 4.611 -0.291 RESID 312 (A): C 177.250 177.250 176.487 0.763 RESID 312 (A): CA 52.290 52.290 52.059 0.231 RESID 312 (A): CB 19.120 19.120 18.267 0.853 RESID 312 (A): H 8.340 8.340 8.437 -0.097 RESID 313 (M): N 121.320 121.320 122.695 -1.375 RESID 313 (M): HA 4.660 4.660 4.792 -0.132 RESID 313 (M): CA 53.150 53.150 52.449 0.701 RESID 313 (M): CB 32.670 32.670 34.517 -1.847 RESID 313 (M): H 8.220 8.220 8.035 0.185 RESID 314 (P): HA 4.270 4.270 4.654 -0.384 RESID 314 (P): C 177.160 177.160 176.157 1.003 RESID 314 (P): CA 62.860 62.860 62.459 0.401 RESID 314 (P): CB 31.710 31.710 32.359 -0.650 RESID 315 (I): N 120.310 120.310 116.749 3.561 RESID 315 (I): HA 3.890 3.890 4.452 -0.562 RESID 315 (I): C 176.020 176.020 177.721 -1.701 RESID 315 (I): CA 62.460 62.460 61.724 0.736 RESID 315 (I): CB 38.470 38.470 38.275 0.195 RESID 315 (I): H 8.200 8.200 8.402 -0.202 RESID 316 (W): N 120.420 120.420 121.392 -0.972 RESID 316 (W): HA 4.430 4.430 4.848 -0.418 RESID 316 (W): C 175.730 175.730 175.413 0.317 RESID 316 (W): CA 56.480 56.480 56.875 -0.395 RESID 316 (W): CB 29.000 29.000 29.379 -0.379 RESID 316 (W): H 7.330 7.330 7.849 -0.519 RESID 317 (A): N 125.110 125.110 123.377 1.733 RESID 317 (A): HA 4.320 4.320 4.269 0.051 RESID 317 (A): C 176.730 176.730 175.217 1.513 RESID 317 (A): CA 52.030 52.030 51.291 0.739 RESID 317 (A): CB 19.360 19.360 17.696 1.664 RESID 317 (A): H 7.630 7.630 6.959 0.671 RESID 318 (R): N 120.770 120.770 122.642 -1.872 RESID 318 (R): HA 4.470 4.470 4.763 -0.293 RESID 318 (R): CA 54.120 54.120 53.337 0.784 RESID 318 (R): CB 30.370 30.370 30.452 -0.082 RESID 318 (R): H 7.840 7.840 7.806 0.034 RESID 319 (P): HA 4.390 4.390 4.414 -0.024 RESID 319 (P): C 176.490 176.490 176.397 0.093 RESID 319 (P): CA 63.890 63.890 64.236 -0.345 RESID 319 (P): CB 31.880 31.880 31.919 -0.039 RESID 320 (D): N 117.940 117.940 119.016 -1.076 RESID 320 (D): HA 4.530 4.530 4.701 -0.171 RESID 320 (D): C 175.560 175.560 174.775 0.785 RESID 320 (D): CA 54.060 54.060 53.249 0.811 RESID 320 (D): CB 40.490 40.490 40.419 0.071 RESID 320 (D): H 8.320 8.320 8.243 0.077 RESID 321 (Y): N 120.580 120.580 121.784 -1.204 RESID 321 (Y): HA 4.530 4.530 4.109 0.421 RESID 321 (Y): C 174.720 174.720 174.683 0.037 RESID 321 (Y): CA 58.080 58.080 58.587 -0.507 RESID 321 (Y): CB 39.140 39.140 38.432 0.708 RESID 321 (Y): H 7.840 7.840 7.707 0.133 RESID 322 (N): N 123.950 123.950 125.436 -1.486 RESID 322 (N): HA 4.930 4.930 4.566 0.364 RESID 322 (N): CA 50.810 50.810 52.389 -1.579 RESID 322 (N): CB 39.150 39.150 38.332 0.818 RESID 322 (N): H 8.180 8.180 8.228 -0.048 RESID 323 (P): HA 4.490 4.490 4.449 0.041 RESID 323 (P): CA 61.440 61.440 61.629 -0.189 RESID 323 (P): CB 30.930 30.930 31.329 -0.399 RESID 324 (P): HA 4.400 4.400 4.432 -0.032 RESID 324 (P): C 176.550 176.550 176.544 0.006 RESID 324 (P): CA 62.950 62.950 62.421 0.529 RESID 324 (P): CB 31.990 31.990 32.690 -0.700 RESID 325 (L): N 122.420 122.420 119.873 2.547 RESID 325 (L): HA 4.350 4.350 4.395 -0.045 RESID 325 (L): C 177.030 177.030 177.246 -0.216 RESID 325 (L): CA 55.110 55.110 54.519 0.591 RESID 325 (L): CB 42.380 42.380 42.703 -0.322 RESID 325 (L): H 8.250 8.250 8.143 0.107 RESID 326 (L): N 124.270 124.270 120.568 3.702 RESID 326 (L): HA 4.420 4.420 4.049 0.371 RESID 326 (L): C 176.140 176.140 176.161 -0.021 RESID 326 (L): CA 55.120 55.120 55.559 -0.439 RESID 326 (L): CB 42.380 42.380 40.987 1.393 RESID 326 (L): H 8.270 8.270 8.430 -0.160 N HA C CA CB H RESID 310 (P): ----- -0.110 0.398 0.934 1.560 ----- RESID 311 (R): 2.325 0.345 0.084 -1.070 1.334 0.168 RESID 312 (A): 0.952 -0.291 0.763 0.231 0.853 -0.097 RESID 313 (M): -1.375 -0.132 ----- 0.701 -1.847 0.185 RESID 314 (P): ----- -0.384 1.003 0.401 -0.650 ----- RESID 315 (I): 3.561 -0.562 -1.701 0.736 0.195 -0.202 RESID 316 (W): -0.972 -0.418 0.317 -0.395 -0.379 -0.519 RESID 317 (A): 1.733 0.051 1.513 0.739 1.664 0.671 RESID 318 (R): -1.872 -0.293 ----- 0.784 -0.082 0.034 RESID 319 (P): ----- -0.024 0.093 -0.345 -0.039 ----- RESID 320 (D): -1.076 -0.171 0.785 0.811 0.071 0.077 RESID 321 (Y): -1.204 0.421 0.037 -0.507 0.708 0.133 RESID 322 (N): -1.486 0.364 ----- -1.579 0.818 -0.048 RESID 323 (P): ----- 0.041 ----- -0.189 -0.399 ----- RESID 324 (P): ----- -0.032 0.006 0.529 -0.700 ----- RESID 325 (L): 2.547 -0.045 -0.216 0.591 -0.322 0.107 RESID 326 (L): 3.702 0.371 -0.021 -0.439 1.393 -0.160 DATA CS_STAT_INFO N RMS: 2.041 ppm Count: 13 Average Difference: -0.456 +/- 2.071 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 18 Average Difference: 0.047 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.770 ppm Count: 13 Average Difference: -0.235 +/- 0.763 ppm DATA CS_STAT_INFO CA RMS: 0.706 ppm Count: 18 Average Difference: -0.106 +/- 0.718 ppm DATA CS_STAT_INFO CB RMS: 0.931 ppm Count: 18 Average Difference: -0.234 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.303 ppm Count: 13 Average Difference: 0.015 +/- 0.315 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 122.904 -1.064 RESID 309 (F): HA 4.940 4.940 4.773 0.167 RESID 309 (F): CA 55.410 55.410 56.348 -0.938 RESID 309 (F): CB 39.170 39.170 40.486 -1.317 RESID 309 (F): H 7.350 7.350 8.182 -0.832 RESID 310 (P): HA 4.460 4.460 4.677 -0.217 RESID 310 (P): C 176.640 176.640 176.203 0.437 RESID 310 (P): CA 63.290 63.290 63.191 0.099 RESID 310 (P): CB 32.130 32.130 30.949 1.181 RESID 311 (R): N 121.380 121.380 121.050 0.330 RESID 311 (R): HA 4.290 4.290 4.522 -0.232 RESID 311 (R): C 175.960 175.960 175.524 0.436 RESID 311 (R): CA 56.290 56.290 55.850 0.440 RESID 311 (R): CB 30.860 30.860 31.329 -0.469 RESID 311 (R): H 8.300 8.300 8.397 -0.097 RESID 312 (A): N 125.050 125.050 123.351 1.699 RESID 312 (A): HA 4.320 4.320 4.041 0.279 RESID 312 (A): C 177.250 177.250 176.792 0.458 RESID 312 (A): CA 52.290 52.290 52.339 -0.049 RESID 312 (A): CB 19.120 19.120 18.949 0.171 RESID 312 (A): H 8.340 8.340 8.150 0.190 RESID 313 (M): N 121.320 121.320 118.620 2.700 RESID 313 (M): HA 4.660 4.660 4.027 0.633 RESID 313 (M): CA 53.150 53.150 54.952 -1.802 RESID 313 (M): CB 32.670 32.670 32.146 0.524 RESID 313 (M): H 8.220 8.220 8.345 -0.125 RESID 314 (P): HA 4.270 4.270 4.568 -0.298 RESID 314 (P): C 177.160 177.160 175.622 1.538 RESID 314 (P): CA 62.860 62.860 62.175 0.686 RESID 314 (P): CB 31.710 31.710 32.001 -0.291 RESID 315 (I): N 120.310 120.310 116.466 3.844 RESID 315 (I): HA 3.890 3.890 4.210 -0.320 RESID 315 (I): C 176.020 176.020 177.548 -1.528 RESID 315 (I): CA 62.460 62.460 62.499 -0.039 RESID 315 (I): CB 38.470 38.470 37.889 0.581 RESID 315 (I): H 8.200 8.200 8.302 -0.102 RESID 316 (W): N 120.420 120.420 119.640 0.780 RESID 316 (W): HA 4.430 4.430 4.437 -0.007 RESID 316 (W): C 175.730 175.730 175.971 -0.241 RESID 316 (W): CA 56.480 56.480 57.770 -1.290 RESID 316 (W): CB 29.000 29.000 28.569 0.431 RESID 316 (W): H 7.330 7.330 7.885 -0.555 RESID 317 (A): N 125.110 125.110 123.806 1.304 RESID 317 (A): HA 4.320 4.320 4.231 0.089 RESID 317 (A): C 176.730 176.730 175.035 1.695 RESID 317 (A): CA 52.030 52.030 50.660 1.370 RESID 317 (A): CB 19.360 19.360 16.962 2.398 RESID 317 (A): H 7.630 7.630 6.967 0.663 RESID 318 (R): N 120.770 120.770 122.815 -2.045 RESID 318 (R): HA 4.470 4.470 4.672 -0.202 RESID 318 (R): CA 54.120 54.120 53.042 1.077 RESID 318 (R): CB 30.370 30.370 32.401 -2.031 RESID 318 (R): H 7.840 7.840 7.854 -0.014 RESID 319 (P): HA 4.390 4.390 4.411 -0.021 RESID 319 (P): C 176.490 176.490 176.657 -0.167 RESID 319 (P): CA 63.890 63.890 64.925 -1.035 RESID 319 (P): CB 31.880 31.880 32.002 -0.122 RESID 320 (D): N 117.940 117.940 117.839 0.101 RESID 320 (D): HA 4.530 4.530 4.719 -0.189 RESID 320 (D): C 175.560 175.560 174.305 1.255 RESID 320 (D): CA 54.060 54.060 52.938 1.122 RESID 320 (D): CB 40.490 40.490 40.145 0.345 RESID 320 (D): H 8.320 8.320 8.201 0.119 RESID 321 (Y): N 120.580 120.580 121.323 -0.743 RESID 321 (Y): HA 4.530 4.530 4.169 0.361 RESID 321 (Y): C 174.720 174.720 175.422 -0.702 RESID 321 (Y): CA 58.080 58.080 58.602 -0.522 RESID 321 (Y): CB 39.140 39.140 38.718 0.423 RESID 321 (Y): H 7.840 7.840 7.693 0.147 RESID 322 (N): N 123.950 123.950 124.825 -0.875 RESID 322 (N): HA 4.930 4.930 4.605 0.325 RESID 322 (N): CA 50.810 50.810 51.127 -0.317 RESID 322 (N): CB 39.150 39.150 38.933 0.217 RESID 322 (N): H 8.180 8.180 8.028 0.152 RESID 323 (P): HA 4.490 4.490 4.500 -0.010 RESID 323 (P): CA 61.440 61.440 61.865 -0.425 RESID 323 (P): CB 30.930 30.930 31.183 -0.253 RESID 324 (P): HA 4.400 4.400 4.369 0.031 RESID 324 (P): C 176.550 176.550 177.220 -0.670 RESID 324 (P): CA 62.950 62.950 61.965 0.985 RESID 324 (P): CB 31.990 31.990 32.628 -0.638 RESID 325 (L): N 122.420 122.420 117.020 5.400 RESID 325 (L): HA 4.350 4.350 4.510 -0.160 RESID 325 (L): C 177.030 177.030 175.867 1.163 RESID 325 (L): CA 55.110 55.110 55.605 -0.495 RESID 325 (L): CB 42.380 42.380 40.535 1.845 RESID 325 (L): H 8.250 8.250 8.323 -0.073 RESID 326 (L): N 124.270 124.270 123.968 0.302 RESID 326 (L): HA 4.420 4.420 4.604 -0.184 RESID 326 (L): C 176.140 176.140 176.242 -0.102 RESID 326 (L): CA 55.120 55.120 54.599 0.521 RESID 326 (L): CB 42.380 42.380 42.810 -0.430 RESID 326 (L): H 8.270 8.270 7.868 0.402 N HA C CA CB H RESID 310 (P): ----- -0.217 0.437 0.099 1.181 ----- RESID 311 (R): 0.330 -0.232 0.436 0.440 -0.469 -0.097 RESID 312 (A): 1.699 0.279 0.458 -0.049 0.171 0.190 RESID 313 (M): 2.700 0.633 ----- -1.802 0.524 -0.125 RESID 314 (P): ----- -0.298 1.538 0.686 -0.291 ----- RESID 315 (I): 3.844 -0.320 -1.528 -0.039 0.581 -0.102 RESID 316 (W): 0.780 -0.007 -0.241 -1.290 0.431 -0.555 RESID 317 (A): 1.304 0.089 1.695 1.370 2.398 0.663 RESID 318 (R): -2.045 -0.202 ----- 1.077 -2.031 -0.014 RESID 319 (P): ----- -0.021 -0.167 -1.035 -0.122 ----- RESID 320 (D): 0.101 -0.189 1.255 1.122 0.345 0.119 RESID 321 (Y): -0.743 0.361 -0.702 -0.522 0.423 0.147 RESID 322 (N): -0.875 0.325 ----- -0.317 0.217 0.152 RESID 323 (P): ----- -0.010 ----- -0.425 -0.253 ----- RESID 324 (P): ----- 0.031 -0.670 0.985 -0.638 ----- RESID 325 (L): 5.400 -0.160 1.163 -0.495 1.845 -0.073 RESID 326 (L): 0.302 -0.184 -0.102 0.521 -0.430 0.402 DATA CS_STAT_INFO N RMS: 2.206 ppm Count: 13 Average Difference: -0.903 +/- 2.095 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 18 Average Difference: -0.003 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 13 Average Difference: -0.275 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 0.878 ppm Count: 18 Average Difference: 0.034 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 18 Average Difference: -0.143 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 13 Average Difference: 0.009 +/- 0.380 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 122.945 -1.105 RESID 309 (F): HA 4.940 4.940 4.800 0.140 RESID 309 (F): CA 55.410 55.410 56.113 -0.703 RESID 309 (F): CB 39.170 39.170 40.424 -1.254 RESID 309 (F): H 7.350 7.350 8.416 -1.066 RESID 310 (P): HA 4.460 4.460 4.458 0.002 RESID 310 (P): C 176.640 176.640 176.386 0.254 RESID 310 (P): CA 63.290 63.290 63.040 0.250 RESID 310 (P): CB 32.130 32.130 31.939 0.191 RESID 311 (R): N 121.380 121.380 120.555 0.825 RESID 311 (R): HA 4.290 4.290 4.059 0.231 RESID 311 (R): C 175.960 175.960 174.947 1.013 RESID 311 (R): CA 56.290 56.290 56.701 -0.411 RESID 311 (R): CB 30.860 30.860 30.738 0.122 RESID 311 (R): H 8.300 8.300 8.444 -0.144 RESID 312 (A): N 125.050 125.050 123.250 1.800 RESID 312 (A): HA 4.320 4.320 4.594 -0.274 RESID 312 (A): C 177.250 177.250 177.189 0.061 RESID 312 (A): CA 52.290 52.290 51.640 0.650 RESID 312 (A): CB 19.120 19.120 20.626 -1.506 RESID 312 (A): H 8.340 8.340 8.374 -0.034 RESID 313 (M): N 121.320 121.320 120.894 0.426 RESID 313 (M): HA 4.660 4.660 4.026 0.634 RESID 313 (M): CA 53.150 53.150 54.528 -1.378 RESID 313 (M): CB 32.670 32.670 31.451 1.218 RESID 313 (M): H 8.220 8.220 8.638 -0.418 RESID 314 (P): HA 4.270 4.270 4.621 -0.351 RESID 314 (P): C 177.160 177.160 176.778 0.382 RESID 314 (P): CA 62.860 62.860 62.354 0.506 RESID 314 (P): CB 31.710 31.710 32.414 -0.704 RESID 315 (I): N 120.310 120.310 117.254 3.056 RESID 315 (I): HA 3.890 3.890 4.062 -0.172 RESID 315 (I): C 176.020 176.020 176.747 -0.727 RESID 315 (I): CA 62.460 62.460 63.038 -0.578 RESID 315 (I): CB 38.470 38.470 37.400 1.071 RESID 315 (I): H 8.200 8.200 8.354 -0.154 RESID 316 (W): N 120.420 120.420 119.258 1.162 RESID 316 (W): HA 4.430 4.430 4.307 0.123 RESID 316 (W): C 175.730 175.730 175.732 -0.002 RESID 316 (W): CA 56.480 56.480 57.591 -1.111 RESID 316 (W): CB 29.000 29.000 28.529 0.471 RESID 316 (W): H 7.330 7.330 7.897 -0.567 RESID 317 (A): N 125.110 125.110 123.694 1.416 RESID 317 (A): HA 4.320 4.320 4.174 0.146 RESID 317 (A): C 176.730 176.730 175.200 1.530 RESID 317 (A): CA 52.030 52.030 50.648 1.382 RESID 317 (A): CB 19.360 19.360 17.519 1.841 RESID 317 (A): H 7.630 7.630 6.971 0.659 RESID 318 (R): N 120.770 120.770 121.914 -1.144 RESID 318 (R): HA 4.470 4.470 4.704 -0.234 RESID 318 (R): CA 54.120 54.120 53.404 0.716 RESID 318 (R): CB 30.370 30.370 32.412 -2.042 RESID 318 (R): H 7.840 7.840 7.849 -0.009 RESID 319 (P): HA 4.390 4.390 4.405 -0.015 RESID 319 (P): C 176.490 176.490 176.392 0.098 RESID 319 (P): CA 63.890 63.890 64.717 -0.827 RESID 319 (P): CB 31.880 31.880 32.069 -0.189 RESID 320 (D): N 117.940 117.940 118.069 -0.129 RESID 320 (D): HA 4.530 4.530 4.746 -0.216 RESID 320 (D): C 175.560 175.560 174.517 1.043 RESID 320 (D): CA 54.060 54.060 53.267 0.793 RESID 320 (D): CB 40.490 40.490 40.312 0.179 RESID 320 (D): H 8.320 8.320 8.420 -0.100 RESID 321 (Y): N 120.580 120.580 121.863 -1.283 RESID 321 (Y): HA 4.530 4.530 4.179 0.351 RESID 321 (Y): C 174.720 174.720 175.219 -0.499 RESID 321 (Y): CA 58.080 58.080 58.797 -0.717 RESID 321 (Y): CB 39.140 39.140 39.006 0.134 RESID 321 (Y): H 7.840 7.840 7.644 0.196 RESID 322 (N): N 123.950 123.950 123.569 0.381 RESID 322 (N): HA 4.930 4.930 4.721 0.209 RESID 322 (N): CA 50.810 50.810 51.760 -0.949 RESID 322 (N): CB 39.150 39.150 38.062 1.088 RESID 322 (N): H 8.180 8.180 7.672 0.508 RESID 323 (P): HA 4.490 4.490 4.760 -0.270 RESID 323 (P): CA 61.440 61.440 62.337 -0.897 RESID 323 (P): CB 30.930 30.930 31.120 -0.190 RESID 324 (P): HA 4.400 4.400 4.527 -0.127 RESID 324 (P): C 176.550 176.550 175.676 0.874 RESID 324 (P): CA 62.950 62.950 62.534 0.416 RESID 324 (P): CB 31.990 31.990 33.332 -1.342 RESID 325 (L): N 122.420 122.420 120.581 1.839 RESID 325 (L): HA 4.350 4.350 4.647 -0.297 RESID 325 (L): C 177.030 177.030 175.823 1.207 RESID 325 (L): CA 55.110 55.110 54.392 0.718 RESID 325 (L): CB 42.380 42.380 42.002 0.378 RESID 325 (L): H 8.250 8.250 8.517 -0.267 RESID 326 (L): N 124.270 124.270 122.060 2.210 RESID 326 (L): HA 4.420 4.420 4.740 -0.320 RESID 326 (L): C 176.140 176.140 176.236 -0.096 RESID 326 (L): CA 55.120 55.120 54.705 0.415 RESID 326 (L): CB 42.380 42.380 43.176 -0.796 RESID 326 (L): H 8.270 8.270 7.888 0.382 N HA C CA CB H RESID 310 (P): ----- 0.002 0.254 0.250 0.191 ----- RESID 311 (R): 0.825 0.231 1.013 -0.411 0.122 -0.144 RESID 312 (A): 1.800 -0.274 0.061 0.650 -1.506 -0.034 RESID 313 (M): 0.426 0.634 ----- -1.378 1.218 -0.418 RESID 314 (P): ----- -0.351 0.382 0.506 -0.704 ----- RESID 315 (I): 3.056 -0.172 -0.727 -0.578 1.071 -0.154 RESID 316 (W): 1.162 0.123 -0.002 -1.111 0.471 -0.567 RESID 317 (A): 1.416 0.146 1.530 1.382 1.841 0.659 RESID 318 (R): -1.144 -0.234 ----- 0.716 -2.042 -0.009 RESID 319 (P): ----- -0.015 0.098 -0.827 -0.189 ----- RESID 320 (D): -0.129 -0.216 1.043 0.793 0.179 -0.100 RESID 321 (Y): -1.283 0.351 -0.499 -0.717 0.134 0.196 RESID 322 (N): 0.381 0.209 ----- -0.949 1.088 0.508 RESID 323 (P): ----- -0.270 ----- -0.897 -0.190 ----- RESID 324 (P): ----- -0.127 0.874 0.416 -1.342 ----- RESID 325 (L): 1.839 -0.297 1.207 0.718 0.378 -0.267 RESID 326 (L): 2.210 -0.320 -0.096 0.415 -0.796 0.382 DATA CS_STAT_INFO N RMS: 1.504 ppm Count: 13 Average Difference: -0.727 +/- 1.370 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 18 Average Difference: 0.024 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.769 ppm Count: 13 Average Difference: -0.395 +/- 0.687 ppm DATA CS_STAT_INFO CA RMS: 0.806 ppm Count: 18 Average Difference: 0.096 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 18 Average Difference: 0.074 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 13 Average Difference: 0.078 +/- 0.462 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 124.799 -2.959 RESID 309 (F): HA 4.940 4.940 4.849 0.091 RESID 309 (F): CA 55.410 55.410 55.672 -0.262 RESID 309 (F): CB 39.170 39.170 39.643 -0.473 RESID 309 (F): H 7.350 7.350 8.507 -1.157 RESID 310 (P): HA 4.460 4.460 4.503 -0.043 RESID 310 (P): C 176.640 176.640 175.744 0.896 RESID 310 (P): CA 63.290 63.290 62.474 0.816 RESID 310 (P): CB 32.130 32.130 32.398 -0.268 RESID 311 (R): N 121.380 121.380 120.976 0.404 RESID 311 (R): HA 4.290 4.290 4.422 -0.132 RESID 311 (R): C 175.960 175.960 175.956 0.004 RESID 311 (R): CA 56.290 56.290 56.182 0.108 RESID 311 (R): CB 30.860 30.860 30.884 -0.024 RESID 311 (R): H 8.300 8.300 8.387 -0.087 RESID 312 (A): N 125.050 125.050 128.656 -3.606 RESID 312 (A): HA 4.320 4.320 4.564 -0.244 RESID 312 (A): C 177.250 177.250 176.270 0.980 RESID 312 (A): CA 52.290 52.290 51.920 0.370 RESID 312 (A): CB 19.120 19.120 19.227 -0.107 RESID 312 (A): H 8.340 8.340 8.602 -0.262 RESID 313 (M): N 121.320 121.320 120.774 0.546 RESID 313 (M): HA 4.660 4.660 4.870 -0.210 RESID 313 (M): CA 53.150 53.150 53.275 -0.125 RESID 313 (M): CB 32.670 32.670 33.072 -0.402 RESID 313 (M): H 8.220 8.220 7.704 0.516 RESID 314 (P): HA 4.270 4.270 4.881 -0.611 RESID 314 (P): C 177.160 177.160 175.500 1.660 RESID 314 (P): CA 62.860 62.860 62.320 0.540 RESID 314 (P): CB 31.710 31.710 33.559 -1.849 RESID 315 (I): N 120.310 120.310 118.180 2.130 RESID 315 (I): HA 3.890 3.890 4.288 -0.398 RESID 315 (I): C 176.020 176.020 178.208 -2.188 RESID 315 (I): CA 62.460 62.460 62.892 -0.432 RESID 315 (I): CB 38.470 38.470 38.389 0.081 RESID 315 (I): H 8.200 8.200 8.038 0.162 RESID 316 (W): N 120.420 120.420 120.501 -0.081 RESID 316 (W): HA 4.430 4.430 2.680 1.750 RESID 316 (W): C 175.730 175.730 175.498 0.232 RESID 316 (W): CA 56.480 56.480 57.962 -1.482 RESID 316 (W): CB 29.000 29.000 27.995 1.005 RESID 316 (W): H 7.330 7.330 7.978 -0.648 RESID 317 (A): N 125.110 125.110 122.960 2.150 RESID 317 (A): HA 4.320 4.320 4.033 0.287 RESID 317 (A): C 176.730 176.730 175.598 1.132 RESID 317 (A): CA 52.030 52.030 50.867 1.163 RESID 317 (A): CB 19.360 19.360 16.313 3.047 RESID 317 (A): H 7.630 7.630 6.580 1.050 RESID 318 (R): N 120.770 120.770 121.895 -1.125 RESID 318 (R): HA 4.470 4.470 4.645 -0.175 RESID 318 (R): CA 54.120 54.120 53.475 0.645 RESID 318 (R): CB 30.370 30.370 31.670 -1.300 RESID 318 (R): H 7.840 7.840 7.338 0.502 RESID 319 (P): HA 4.390 4.390 4.467 -0.077 RESID 319 (P): C 176.490 176.490 176.337 0.153 RESID 319 (P): CA 63.890 63.890 64.836 -0.946 RESID 319 (P): CB 31.880 31.880 32.092 -0.212 RESID 320 (D): N 117.940 117.940 118.070 -0.130 RESID 320 (D): HA 4.530 4.530 4.774 -0.244 RESID 320 (D): C 175.560 175.560 174.413 1.147 RESID 320 (D): CA 54.060 54.060 53.277 0.783 RESID 320 (D): CB 40.490 40.490 40.447 0.043 RESID 320 (D): H 8.320 8.320 8.381 -0.061 RESID 321 (Y): N 120.580 120.580 122.174 -1.594 RESID 321 (Y): HA 4.530 4.530 4.151 0.379 RESID 321 (Y): C 174.720 174.720 175.309 -0.589 RESID 321 (Y): CA 58.080 58.080 58.438 -0.358 RESID 321 (Y): CB 39.140 39.140 38.615 0.524 RESID 321 (Y): H 7.840 7.840 7.521 0.319 RESID 322 (N): N 123.950 123.950 125.426 -1.476 RESID 322 (N): HA 4.930 4.930 4.456 0.474 RESID 322 (N): CA 50.810 50.810 52.009 -1.199 RESID 322 (N): CB 39.150 39.150 38.577 0.573 RESID 322 (N): H 8.180 8.180 8.411 -0.231 RESID 323 (P): HA 4.490 4.490 4.393 0.097 RESID 323 (P): CA 61.440 61.440 61.541 -0.101 RESID 323 (P): CB 30.930 30.930 31.208 -0.278 RESID 324 (P): HA 4.400 4.400 4.478 -0.078 RESID 324 (P): C 176.550 176.550 177.172 -0.622 RESID 324 (P): CA 62.950 62.950 62.181 0.769 RESID 324 (P): CB 31.990 31.990 32.919 -0.928 RESID 325 (L): N 122.420 122.420 119.917 2.503 RESID 325 (L): HA 4.350 4.350 4.473 -0.123 RESID 325 (L): C 177.030 177.030 177.312 -0.282 RESID 325 (L): CA 55.110 55.110 53.995 1.115 RESID 325 (L): CB 42.380 42.380 42.894 -0.514 RESID 325 (L): H 8.250 8.250 8.248 0.002 RESID 326 (L): N 124.270 124.270 122.409 1.861 RESID 326 (L): HA 4.420 4.420 4.289 0.131 RESID 326 (L): C 176.140 176.140 176.178 -0.038 RESID 326 (L): CA 55.120 55.120 55.712 -0.593 RESID 326 (L): CB 42.380 42.380 40.259 2.121 RESID 326 (L): H 8.270 8.270 8.243 0.027 N HA C CA CB H RESID 310 (P): ----- -0.043 0.896 0.816 -0.268 ----- RESID 311 (R): 0.404 -0.132 0.004 0.108 -0.024 -0.087 RESID 312 (A): -3.606 -0.244 0.980 0.370 -0.107 -0.262 RESID 313 (M): 0.546 -0.210 ----- -0.125 -0.402 0.516 RESID 314 (P): ----- -0.611 1.660 0.540 -1.849 ----- RESID 315 (I): 2.130 -0.398 -2.188 -0.432 0.081 0.162 RESID 316 (W): -0.081 1.750 0.232 -1.482 1.005 -0.648 RESID 317 (A): 2.150 0.287 1.132 1.163 3.047 1.050 RESID 318 (R): -1.125 -0.175 ----- 0.645 -1.300 0.502 RESID 319 (P): ----- -0.077 0.153 -0.946 -0.212 ----- RESID 320 (D): -0.130 -0.244 1.147 0.783 0.043 -0.061 RESID 321 (Y): -1.594 0.379 -0.589 -0.358 0.524 0.319 RESID 322 (N): -1.476 0.474 ----- -1.199 0.573 -0.231 RESID 323 (P): ----- 0.097 ----- -0.101 -0.278 ----- RESID 324 (P): ----- -0.078 -0.622 0.769 -0.928 ----- RESID 325 (L): 2.503 -0.123 -0.282 1.115 -0.514 0.002 RESID 326 (L): 1.861 0.131 -0.038 -0.593 2.121 0.027 DATA CS_STAT_INFO N RMS: 1.904 ppm Count: 13 Average Difference: 0.106 +/- 1.978 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 18 Average Difference: -0.049 +/- 0.502 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 13 Average Difference: -0.191 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 0.768 ppm Count: 18 Average Difference: -0.045 +/- 0.789 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 18 Average Difference: -0.058 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 13 Average Difference: -0.010 +/- 0.551 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 124.034 -2.194 RESID 309 (F): HA 4.940 4.940 4.856 0.084 RESID 309 (F): CA 55.410 55.410 55.784 -0.374 RESID 309 (F): CB 39.170 39.170 39.926 -0.756 RESID 309 (F): H 7.350 7.350 7.980 -0.630 RESID 310 (P): HA 4.460 4.460 4.499 -0.039 RESID 310 (P): C 176.640 176.640 175.841 0.799 RESID 310 (P): CA 63.290 63.290 62.571 0.719 RESID 310 (P): CB 32.130 32.130 32.356 -0.226 RESID 311 (R): N 121.380 121.380 118.920 2.460 RESID 311 (R): HA 4.290 4.290 4.037 0.253 RESID 311 (R): C 175.960 175.960 174.960 1.000 RESID 311 (R): CA 56.290 56.290 56.886 -0.596 RESID 311 (R): CB 30.860 30.860 29.432 1.428 RESID 311 (R): H 8.300 8.300 8.585 -0.285 RESID 312 (A): N 125.050 125.050 123.539 1.511 RESID 312 (A): HA 4.320 4.320 4.622 -0.302 RESID 312 (A): C 177.250 177.250 176.486 0.764 RESID 312 (A): CA 52.290 52.290 52.037 0.253 RESID 312 (A): CB 19.120 19.120 19.607 -0.487 RESID 312 (A): H 8.340 8.340 8.410 -0.070 RESID 313 (M): N 121.320 121.320 121.721 -0.401 RESID 313 (M): HA 4.660 4.660 4.755 -0.095 RESID 313 (M): CA 53.150 53.150 53.034 0.116 RESID 313 (M): CB 32.670 32.670 33.292 -0.622 RESID 313 (M): H 8.220 8.220 8.017 0.203 RESID 314 (P): HA 4.270 4.270 4.619 -0.349 RESID 314 (P): C 177.160 177.160 176.616 0.544 RESID 314 (P): CA 62.860 62.860 62.720 0.140 RESID 314 (P): CB 31.710 31.710 32.592 -0.882 RESID 315 (I): N 120.310 120.310 116.849 3.461 RESID 315 (I): HA 3.890 3.890 4.278 -0.388 RESID 315 (I): C 176.020 176.020 176.843 -0.823 RESID 315 (I): CA 62.460 62.460 62.249 0.211 RESID 315 (I): CB 38.470 38.470 37.984 0.486 RESID 315 (I): H 8.200 8.200 8.361 -0.161 RESID 316 (W): N 120.420 120.420 120.484 -0.064 RESID 316 (W): HA 4.430 4.430 4.450 -0.020 RESID 316 (W): C 175.730 175.730 176.274 -0.544 RESID 316 (W): CA 56.480 56.480 58.150 -1.670 RESID 316 (W): CB 29.000 29.000 28.416 0.584 RESID 316 (W): H 7.330 7.330 8.074 -0.744 RESID 317 (A): N 125.110 125.110 123.401 1.709 RESID 317 (A): HA 4.320 4.320 4.156 0.164 RESID 317 (A): C 176.730 176.730 175.452 1.278 RESID 317 (A): CA 52.030 52.030 50.906 1.124 RESID 317 (A): CB 19.360 19.360 16.623 2.737 RESID 317 (A): H 7.630 7.630 6.780 0.850 RESID 318 (R): N 120.770 120.770 122.481 -1.711 RESID 318 (R): HA 4.470 4.470 4.687 -0.217 RESID 318 (R): CA 54.120 54.120 52.906 1.214 RESID 318 (R): CB 30.370 30.370 32.470 -2.100 RESID 318 (R): H 7.840 7.840 7.579 0.261 RESID 319 (P): HA 4.390 4.390 4.373 0.017 RESID 319 (P): C 176.490 176.490 176.755 -0.265 RESID 319 (P): CA 63.890 63.890 64.794 -0.904 RESID 319 (P): CB 31.880 31.880 32.068 -0.188 RESID 320 (D): N 117.940 117.940 117.835 0.105 RESID 320 (D): HA 4.530 4.530 4.724 -0.195 RESID 320 (D): C 175.560 175.560 174.512 1.048 RESID 320 (D): CA 54.060 54.060 53.016 1.044 RESID 320 (D): CB 40.490 40.490 40.505 -0.015 RESID 320 (D): H 8.320 8.320 8.208 0.112 RESID 321 (Y): N 120.580 120.580 121.715 -1.135 RESID 321 (Y): HA 4.530 4.530 4.119 0.411 RESID 321 (Y): C 174.720 174.720 175.178 -0.458 RESID 321 (Y): CA 58.080 58.080 58.613 -0.533 RESID 321 (Y): CB 39.140 39.140 38.604 0.536 RESID 321 (Y): H 7.840 7.840 7.579 0.261 RESID 322 (N): N 123.950 123.950 125.676 -1.726 RESID 322 (N): HA 4.930 4.930 4.681 0.249 RESID 322 (N): CA 50.810 50.810 51.781 -0.971 RESID 322 (N): CB 39.150 39.150 38.229 0.921 RESID 322 (N): H 8.180 8.180 7.986 0.194 RESID 323 (P): HA 4.490 4.490 4.738 -0.248 RESID 323 (P): CA 61.440 61.440 62.252 -0.812 RESID 323 (P): CB 30.930 30.930 31.175 -0.245 RESID 324 (P): HA 4.400 4.400 4.475 -0.075 RESID 324 (P): C 176.550 176.550 175.508 1.042 RESID 324 (P): CA 62.950 62.950 62.087 0.863 RESID 324 (P): CB 31.990 31.990 33.092 -1.102 RESID 325 (L): N 122.420 122.420 122.175 0.245 RESID 325 (L): HA 4.350 4.350 4.431 -0.081 RESID 325 (L): C 177.030 177.030 176.414 0.616 RESID 325 (L): CA 55.110 55.110 54.268 0.842 RESID 325 (L): CB 42.380 42.380 41.411 0.969 RESID 325 (L): H 8.250 8.250 8.380 -0.130 RESID 326 (L): N 124.270 124.270 124.028 0.242 RESID 326 (L): HA 4.420 4.420 4.024 0.396 RESID 326 (L): C 176.140 176.140 176.143 -0.003 RESID 326 (L): CA 55.120 55.120 55.866 -0.746 RESID 326 (L): CB 42.380 42.380 41.985 0.395 RESID 326 (L): H 8.270 8.270 8.326 -0.056 N HA C CA CB H RESID 310 (P): ----- -0.039 0.799 0.719 -0.226 ----- RESID 311 (R): 2.460 0.253 1.000 -0.596 1.428 -0.285 RESID 312 (A): 1.511 -0.302 0.764 0.253 -0.487 -0.070 RESID 313 (M): -0.401 -0.095 ----- 0.116 -0.622 0.203 RESID 314 (P): ----- -0.349 0.544 0.140 -0.882 ----- RESID 315 (I): 3.461 -0.388 -0.823 0.211 0.486 -0.161 RESID 316 (W): -0.064 -0.020 -0.544 -1.670 0.584 -0.744 RESID 317 (A): 1.709 0.164 1.278 1.124 2.737 0.850 RESID 318 (R): -1.711 -0.217 ----- 1.214 -2.100 0.261 RESID 319 (P): ----- 0.017 -0.265 -0.904 -0.188 ----- RESID 320 (D): 0.105 -0.195 1.048 1.044 -0.015 0.112 RESID 321 (Y): -1.135 0.411 -0.458 -0.533 0.536 0.261 RESID 322 (N): -1.726 0.249 ----- -0.971 0.921 0.194 RESID 323 (P): ----- -0.248 ----- -0.812 -0.245 ----- RESID 324 (P): ----- -0.075 1.042 0.863 -1.102 ----- RESID 325 (L): 0.245 -0.081 0.616 0.842 0.969 -0.130 RESID 326 (L): 0.242 0.396 -0.003 -0.746 0.395 -0.056 DATA CS_STAT_INFO N RMS: 1.653 ppm Count: 13 Average Difference: -0.192 +/- 1.709 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 18 Average Difference: 0.024 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.783 ppm Count: 13 Average Difference: -0.384 +/- 0.710 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 18 Average Difference: 0.004 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 18 Average Difference: -0.080 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 13 Average Difference: 0.015 +/- 0.411 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 122.807 -0.967 RESID 309 (F): HA 4.940 4.940 5.022 -0.082 RESID 309 (F): CA 55.410 55.410 56.428 -1.018 RESID 309 (F): CB 39.170 39.170 40.363 -1.193 RESID 309 (F): H 7.350 7.350 8.496 -1.146 RESID 310 (P): HA 4.460 4.460 4.568 -0.108 RESID 310 (P): C 176.640 176.640 176.507 0.133 RESID 310 (P): CA 63.290 63.290 62.858 0.431 RESID 310 (P): CB 32.130 32.130 32.064 0.066 RESID 311 (R): N 121.380 121.380 118.540 2.840 RESID 311 (R): HA 4.290 4.290 4.125 0.165 RESID 311 (R): C 175.960 175.960 174.876 1.084 RESID 311 (R): CA 56.290 56.290 56.342 -0.052 RESID 311 (R): CB 30.860 30.860 29.448 1.412 RESID 311 (R): H 8.300 8.300 8.324 -0.024 RESID 312 (A): N 125.050 125.050 119.922 5.128 RESID 312 (A): HA 4.320 4.320 4.427 -0.107 RESID 312 (A): C 177.250 177.250 175.396 1.854 RESID 312 (A): CA 52.290 52.290 51.689 0.601 RESID 312 (A): CB 19.120 19.120 20.380 -1.260 RESID 312 (A): H 8.340 8.340 7.579 0.761 RESID 313 (M): N 121.320 121.320 121.561 -0.241 RESID 313 (M): HA 4.660 4.660 4.738 -0.078 RESID 313 (M): CA 53.150 53.150 52.491 0.659 RESID 313 (M): CB 32.670 32.670 33.445 -0.775 RESID 313 (M): H 8.220 8.220 8.330 -0.110 RESID 314 (P): HA 4.270 4.270 4.381 -0.111 RESID 314 (P): C 177.160 177.160 176.248 0.912 RESID 314 (P): CA 62.860 62.860 62.256 0.604 RESID 314 (P): CB 31.710 31.710 32.020 -0.310 RESID 315 (I): N 120.310 120.310 118.738 1.572 RESID 315 (I): HA 3.890 3.890 4.071 -0.181 RESID 315 (I): C 176.020 176.020 176.683 -0.663 RESID 315 (I): CA 62.460 62.460 62.431 0.029 RESID 315 (I): CB 38.470 38.470 38.270 0.200 RESID 315 (I): H 8.200 8.200 8.310 -0.110 RESID 316 (W): N 120.420 120.420 116.320 4.100 RESID 316 (W): HA 4.430 4.430 4.867 -0.437 RESID 316 (W): C 175.730 175.730 175.001 0.729 RESID 316 (W): CA 56.480 56.480 56.355 0.125 RESID 316 (W): CB 29.000 29.000 28.587 0.412 RESID 316 (W): H 7.330 7.330 7.679 -0.349 RESID 317 (A): N 125.110 125.110 123.847 1.263 RESID 317 (A): HA 4.320 4.320 4.297 0.023 RESID 317 (A): C 176.730 176.730 175.289 1.441 RESID 317 (A): CA 52.030 52.030 51.038 0.993 RESID 317 (A): CB 19.360 19.360 17.834 1.526 RESID 317 (A): H 7.630 7.630 6.504 1.126 RESID 318 (R): N 120.770 120.770 120.593 0.177 RESID 318 (R): HA 4.470 4.470 4.727 -0.257 RESID 318 (R): CA 54.120 54.120 53.087 1.032 RESID 318 (R): CB 30.370 30.370 31.567 -1.197 RESID 318 (R): H 7.840 7.840 7.888 -0.048 RESID 319 (P): HA 4.390 4.390 4.318 0.072 RESID 319 (P): C 176.490 176.490 176.552 -0.062 RESID 319 (P): CA 63.890 63.890 64.976 -1.086 RESID 319 (P): CB 31.880 31.880 31.687 0.193 RESID 320 (D): N 117.940 117.940 117.845 0.095 RESID 320 (D): HA 4.530 4.530 4.683 -0.153 RESID 320 (D): C 175.560 175.560 174.797 0.763 RESID 320 (D): CA 54.060 54.060 53.253 0.807 RESID 320 (D): CB 40.490 40.490 40.620 -0.130 RESID 320 (D): H 8.320 8.320 8.099 0.221 RESID 321 (Y): N 120.580 120.580 121.477 -0.897 RESID 321 (Y): HA 4.530 4.530 4.169 0.361 RESID 321 (Y): C 174.720 174.720 175.484 -0.764 RESID 321 (Y): CA 58.080 58.080 58.592 -0.512 RESID 321 (Y): CB 39.140 39.140 38.114 1.026 RESID 321 (Y): H 7.840 7.840 7.486 0.354 RESID 322 (N): N 123.950 123.950 127.326 -3.376 RESID 322 (N): HA 4.930 4.930 4.607 0.323 RESID 322 (N): CA 50.810 50.810 52.619 -1.809 RESID 322 (N): CB 39.150 39.150 37.979 1.171 RESID 322 (N): H 8.180 8.180 8.553 -0.373 RESID 323 (P): HA 4.490 4.490 4.490 0.000 RESID 323 (P): CA 61.440 61.440 61.821 -0.381 RESID 323 (P): CB 30.930 30.930 31.152 -0.222 RESID 324 (P): HA 4.400 4.400 4.450 -0.050 RESID 324 (P): C 176.550 176.550 176.465 0.085 RESID 324 (P): CA 62.950 62.950 62.388 0.562 RESID 324 (P): CB 31.990 31.990 33.204 -1.214 RESID 325 (L): N 122.420 122.420 117.729 4.691 RESID 325 (L): HA 4.350 4.350 4.142 0.208 RESID 325 (L): C 177.030 177.030 176.917 0.113 RESID 325 (L): CA 55.110 55.110 55.604 -0.494 RESID 325 (L): CB 42.380 42.380 41.508 0.872 RESID 325 (L): H 8.250 8.250 8.375 -0.125 RESID 326 (L): N 124.270 124.270 117.253 7.017 RESID 326 (L): HA 4.420 4.420 4.758 -0.338 RESID 326 (L): C 176.140 176.140 175.990 0.150 RESID 326 (L): CA 55.120 55.120 54.611 0.509 RESID 326 (L): CB 42.380 42.380 42.675 -0.295 RESID 326 (L): H 8.270 8.270 7.925 0.345 N HA C CA CB H RESID 310 (P): ----- -0.108 0.133 0.431 0.066 ----- RESID 311 (R): 2.840 0.165 1.084 -0.052 1.412 -0.024 RESID 312 (A): 5.128 -0.107 1.854 0.601 -1.260 0.761 RESID 313 (M): -0.241 -0.078 ----- 0.659 -0.775 -0.110 RESID 314 (P): ----- -0.111 0.912 0.604 -0.310 ----- RESID 315 (I): 1.572 -0.181 -0.663 0.029 0.200 -0.110 RESID 316 (W): 4.100 -0.437 0.729 0.125 0.412 -0.349 RESID 317 (A): 1.263 0.023 1.441 0.993 1.526 1.126 RESID 318 (R): 0.177 -0.257 ----- 1.032 -1.197 -0.048 RESID 319 (P): ----- 0.072 -0.062 -1.086 0.193 ----- RESID 320 (D): 0.095 -0.153 0.763 0.807 -0.130 0.221 RESID 321 (Y): -0.897 0.361 -0.764 -0.512 1.026 0.354 RESID 322 (N): -3.376 0.323 ----- -1.809 1.171 -0.373 RESID 323 (P): ----- 0.000 ----- -0.381 -0.222 ----- RESID 324 (P): ----- -0.050 0.085 0.562 -1.214 ----- RESID 325 (L): 4.691 0.208 0.113 -0.494 0.872 -0.125 RESID 326 (L): 7.017 -0.338 0.150 0.509 -0.295 0.345 DATA CS_STAT_INFO N RMS: 3.278 ppm Count: 13 Average Difference: -1.646 +/- 2.951 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 18 Average Difference: 0.042 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 13 Average Difference: -0.444 +/- 0.772 ppm DATA CS_STAT_INFO CA RMS: 0.774 ppm Count: 18 Average Difference: -0.056 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 0.898 ppm Count: 18 Average Difference: -0.016 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 13 Average Difference: -0.040 +/- 0.558 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 121.871 -0.031 RESID 309 (F): HA 4.940 4.940 4.408 0.532 RESID 309 (F): CA 55.410 55.410 57.569 -2.159 RESID 309 (F): CB 39.170 39.170 38.644 0.526 RESID 309 (F): H 7.350 7.350 8.308 -0.958 RESID 310 (P): HA 4.460 4.460 4.548 -0.088 RESID 310 (P): C 176.640 176.640 176.294 0.346 RESID 310 (P): CA 63.290 63.290 62.526 0.763 RESID 310 (P): CB 32.130 32.130 32.778 -0.648 RESID 311 (R): N 121.380 121.380 120.407 0.973 RESID 311 (R): HA 4.290 4.290 4.523 -0.233 RESID 311 (R): C 175.960 175.960 176.062 -0.102 RESID 311 (R): CA 56.290 56.290 55.488 0.802 RESID 311 (R): CB 30.860 30.860 30.506 0.353 RESID 311 (R): H 8.300 8.300 8.542 -0.242 RESID 312 (A): N 125.050 125.050 127.511 -2.461 RESID 312 (A): HA 4.320 4.320 4.519 -0.199 RESID 312 (A): C 177.250 177.250 176.966 0.284 RESID 312 (A): CA 52.290 52.290 51.754 0.536 RESID 312 (A): CB 19.120 19.120 19.851 -0.731 RESID 312 (A): H 8.340 8.340 8.463 -0.123 RESID 313 (M): N 121.320 121.320 123.675 -2.355 RESID 313 (M): HA 4.660 4.660 4.711 -0.051 RESID 313 (M): CA 53.150 53.150 52.284 0.866 RESID 313 (M): CB 32.670 32.670 33.175 -0.505 RESID 313 (M): H 8.220 8.220 8.539 -0.319 RESID 314 (P): HA 4.270 4.270 4.571 -0.301 RESID 314 (P): C 177.160 177.160 176.413 0.747 RESID 314 (P): CA 62.860 62.860 62.315 0.545 RESID 314 (P): CB 31.710 31.710 32.210 -0.500 RESID 315 (I): N 120.310 120.310 117.445 2.865 RESID 315 (I): HA 3.890 3.890 3.912 -0.022 RESID 315 (I): C 176.020 176.020 177.259 -1.239 RESID 315 (I): CA 62.460 62.460 63.171 -0.711 RESID 315 (I): CB 38.470 38.470 38.251 0.220 RESID 315 (I): H 8.200 8.200 8.034 0.166 RESID 316 (W): N 120.420 120.420 120.304 0.116 RESID 316 (W): HA 4.430 4.430 4.128 0.302 RESID 316 (W): C 175.730 175.730 175.380 0.350 RESID 316 (W): CA 56.480 56.480 58.167 -1.687 RESID 316 (W): CB 29.000 29.000 28.209 0.791 RESID 316 (W): H 7.330 7.330 7.987 -0.657 RESID 317 (A): N 125.110 125.110 122.572 2.538 RESID 317 (A): HA 4.320 4.320 4.022 0.298 RESID 317 (A): C 176.730 176.730 175.454 1.276 RESID 317 (A): CA 52.030 52.030 50.790 1.240 RESID 317 (A): CB 19.360 19.360 15.981 3.379 RESID 317 (A): H 7.630 7.630 6.818 0.812 RESID 318 (R): N 120.770 120.770 121.254 -0.484 RESID 318 (R): HA 4.470 4.470 4.570 -0.100 RESID 318 (R): CA 54.120 54.120 53.743 0.377 RESID 318 (R): CB 30.370 30.370 31.766 -1.396 RESID 318 (R): H 7.840 7.840 7.156 0.684 RESID 319 (P): HA 4.390 4.390 4.507 -0.117 RESID 319 (P): C 176.490 176.490 176.451 0.039 RESID 319 (P): CA 63.890 63.890 64.911 -1.021 RESID 319 (P): CB 31.880 31.880 32.274 -0.394 RESID 320 (D): N 117.940 117.940 118.479 -0.539 RESID 320 (D): HA 4.530 4.530 4.720 -0.190 RESID 320 (D): C 175.560 175.560 174.769 0.791 RESID 320 (D): CA 54.060 54.060 53.794 0.267 RESID 320 (D): CB 40.490 40.490 41.283 -0.793 RESID 320 (D): H 8.320 8.320 8.421 -0.101 RESID 321 (Y): N 120.580 120.580 117.742 2.838 RESID 321 (Y): HA 4.530 4.530 4.478 0.052 RESID 321 (Y): C 174.720 174.720 174.429 0.291 RESID 321 (Y): CA 58.080 58.080 55.955 2.125 RESID 321 (Y): CB 39.140 39.140 38.697 0.443 RESID 321 (Y): H 7.840 7.840 7.940 -0.100 RESID 322 (N): N 123.950 123.950 119.268 4.682 RESID 322 (N): HA 4.930 4.930 4.595 0.335 RESID 322 (N): CA 50.810 50.810 51.891 -1.081 RESID 322 (N): CB 39.150 39.150 38.794 0.356 RESID 322 (N): H 8.180 8.180 8.465 -0.285 RESID 323 (P): HA 4.490 4.490 4.484 0.006 RESID 323 (P): CA 61.440 61.440 61.612 -0.172 RESID 323 (P): CB 30.930 30.930 31.046 -0.116 RESID 324 (P): HA 4.400 4.400 4.485 -0.085 RESID 324 (P): C 176.550 176.550 176.385 0.165 RESID 324 (P): CA 62.950 62.950 62.039 0.911 RESID 324 (P): CB 31.990 31.990 33.228 -1.238 RESID 325 (L): N 122.420 122.420 117.751 4.669 RESID 325 (L): HA 4.350 4.350 4.100 0.250 RESID 325 (L): C 177.030 177.030 175.163 1.867 RESID 325 (L): CA 55.110 55.110 54.797 0.313 RESID 325 (L): CB 42.380 42.380 41.765 0.615 RESID 325 (L): H 8.250 8.250 8.180 0.070 RESID 326 (L): N 124.270 124.270 122.222 2.048 RESID 326 (L): HA 4.420 4.420 4.706 -0.286 RESID 326 (L): C 176.140 176.140 176.308 -0.168 RESID 326 (L): CA 55.120 55.120 54.837 0.283 RESID 326 (L): CB 42.380 42.380 41.294 1.086 RESID 326 (L): H 8.270 8.270 8.067 0.203 N HA C CA CB H RESID 310 (P): ----- -0.088 0.346 0.763 -0.648 ----- RESID 311 (R): 0.973 -0.233 -0.102 0.802 0.353 -0.242 RESID 312 (A): -2.461 -0.199 0.284 0.536 -0.731 -0.123 RESID 313 (M): -2.355 -0.051 ----- 0.866 -0.505 -0.319 RESID 314 (P): ----- -0.301 0.747 0.545 -0.500 ----- RESID 315 (I): 2.865 -0.022 -1.239 -0.711 0.220 0.166 RESID 316 (W): 0.116 0.302 0.350 -1.687 0.791 -0.657 RESID 317 (A): 2.538 0.298 1.276 1.240 3.379 0.812 RESID 318 (R): -0.484 -0.100 ----- 0.377 -1.396 0.684 RESID 319 (P): ----- -0.117 0.039 -1.021 -0.394 ----- RESID 320 (D): -0.539 -0.190 0.791 0.267 -0.793 -0.101 RESID 321 (Y): 2.838 0.052 0.291 2.125 0.443 -0.100 RESID 322 (N): 4.682 0.335 ----- -1.081 0.356 -0.285 RESID 323 (P): ----- 0.006 ----- -0.172 -0.116 ----- RESID 324 (P): ----- -0.085 0.165 0.911 -1.238 ----- RESID 325 (L): 4.669 0.250 1.867 0.313 0.615 0.070 RESID 326 (L): 2.048 -0.286 -0.168 0.283 1.086 0.203 DATA CS_STAT_INFO N RMS: 2.538 ppm Count: 13 Average Difference: -1.143 +/- 2.358 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 18 Average Difference: -0.006 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.799 ppm Count: 13 Average Difference: -0.357 +/- 0.744 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 18 Average Difference: -0.122 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 18 Average Difference: -0.080 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 13 Average Difference: 0.065 +/- 0.481 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 123.672 -1.832 RESID 309 (F): HA 4.940 4.940 4.802 0.138 RESID 309 (F): CA 55.410 55.410 56.094 -0.684 RESID 309 (F): CB 39.170 39.170 40.009 -0.839 RESID 309 (F): H 7.350 7.350 8.325 -0.975 RESID 310 (P): HA 4.460 4.460 4.644 -0.184 RESID 310 (P): C 176.640 176.640 176.023 0.617 RESID 310 (P): CA 63.290 63.290 62.854 0.436 RESID 310 (P): CB 32.130 32.130 32.182 -0.052 RESID 311 (R): N 121.380 121.380 122.711 -1.331 RESID 311 (R): HA 4.290 4.290 4.518 -0.228 RESID 311 (R): C 175.960 175.960 175.281 0.679 RESID 311 (R): CA 56.290 56.290 55.137 1.153 RESID 311 (R): CB 30.860 30.860 31.327 -0.467 RESID 311 (R): H 8.300 8.300 8.495 -0.195 RESID 312 (A): N 125.050 125.050 124.189 0.861 RESID 312 (A): HA 4.320 4.320 4.384 -0.064 RESID 312 (A): C 177.250 177.250 176.915 0.335 RESID 312 (A): CA 52.290 52.290 52.348 -0.058 RESID 312 (A): CB 19.120 19.120 19.194 -0.074 RESID 312 (A): H 8.340 8.340 8.499 -0.159 RESID 313 (M): N 121.320 121.320 122.288 -0.968 RESID 313 (M): HA 4.660 4.660 4.690 -0.030 RESID 313 (M): CA 53.150 53.150 53.055 0.095 RESID 313 (M): CB 32.670 32.670 34.837 -2.167 RESID 313 (M): H 8.220 8.220 8.246 -0.026 RESID 314 (P): HA 4.270 4.270 4.631 -0.361 RESID 314 (P): C 177.160 177.160 175.507 1.653 RESID 314 (P): CA 62.860 62.860 62.185 0.675 RESID 314 (P): CB 31.710 31.710 31.959 -0.249 RESID 315 (I): N 120.310 120.310 117.165 3.145 RESID 315 (I): HA 3.890 3.890 4.082 -0.192 RESID 315 (I): C 176.020 176.020 177.515 -1.495 RESID 315 (I): CA 62.460 62.460 61.908 0.552 RESID 315 (I): CB 38.470 38.470 38.388 0.082 RESID 315 (I): H 8.200 8.200 8.105 0.095 RESID 316 (W): N 120.420 120.420 120.391 0.029 RESID 316 (W): HA 4.430 4.430 4.199 0.231 RESID 316 (W): C 175.730 175.730 175.419 0.311 RESID 316 (W): CA 56.480 56.480 58.080 -1.599 RESID 316 (W): CB 29.000 29.000 28.458 0.542 RESID 316 (W): H 7.330 7.330 7.818 -0.488 RESID 317 (A): N 125.110 125.110 123.791 1.319 RESID 317 (A): HA 4.320 4.320 4.136 0.184 RESID 317 (A): C 176.730 176.730 175.741 0.989 RESID 317 (A): CA 52.030 52.030 50.772 1.258 RESID 317 (A): CB 19.360 19.360 16.645 2.715 RESID 317 (A): H 7.630 7.630 6.805 0.825 RESID 318 (R): N 120.770 120.770 121.835 -1.065 RESID 318 (R): HA 4.470 4.470 4.540 -0.070 RESID 318 (R): CA 54.120 54.120 53.276 0.844 RESID 318 (R): CB 30.370 30.370 32.119 -1.749 RESID 318 (R): H 7.840 7.840 7.555 0.285 RESID 319 (P): HA 4.390 4.390 4.444 -0.054 RESID 319 (P): C 176.490 176.490 176.340 0.150 RESID 319 (P): CA 63.890 63.890 64.723 -0.833 RESID 319 (P): CB 31.880 31.880 32.086 -0.206 RESID 320 (D): N 117.940 117.940 117.965 -0.025 RESID 320 (D): HA 4.530 4.530 4.723 -0.193 RESID 320 (D): C 175.560 175.560 174.353 1.207 RESID 320 (D): CA 54.060 54.060 53.370 0.690 RESID 320 (D): CB 40.490 40.490 40.263 0.227 RESID 320 (D): H 8.320 8.320 8.451 -0.131 RESID 321 (Y): N 120.580 120.580 122.333 -1.753 RESID 321 (Y): HA 4.530 4.530 4.264 0.266 RESID 321 (Y): C 174.720 174.720 175.165 -0.445 RESID 321 (Y): CA 58.080 58.080 58.433 -0.353 RESID 321 (Y): CB 39.140 39.140 39.017 0.124 RESID 321 (Y): H 7.840 7.840 7.545 0.295 RESID 322 (N): N 123.950 123.950 125.265 -1.315 RESID 322 (N): HA 4.930 4.930 4.659 0.271 RESID 322 (N): CA 50.810 50.810 51.069 -0.258 RESID 322 (N): CB 39.150 39.150 38.602 0.548 RESID 322 (N): H 8.180 8.180 8.104 0.076 RESID 323 (P): HA 4.490 4.490 4.481 0.009 RESID 323 (P): CA 61.440 61.440 61.737 -0.298 RESID 323 (P): CB 30.930 30.930 30.903 0.027 RESID 324 (P): HA 4.400 4.400 4.387 0.013 RESID 324 (P): C 176.550 176.550 176.650 -0.100 RESID 324 (P): CA 62.950 62.950 62.375 0.575 RESID 324 (P): CB 31.990 31.990 33.248 -1.258 RESID 325 (L): N 122.420 122.420 116.262 6.158 RESID 325 (L): HA 4.350 4.350 4.659 -0.309 RESID 325 (L): C 177.030 177.030 176.729 0.301 RESID 325 (L): CA 55.110 55.110 54.650 0.460 RESID 325 (L): CB 42.380 42.380 41.999 0.381 RESID 325 (L): H 8.250 8.250 8.286 -0.036 RESID 326 (L): N 124.270 124.270 124.555 -0.285 RESID 326 (L): HA 4.420 4.420 4.690 -0.270 RESID 326 (L): C 176.140 176.140 175.953 0.187 RESID 326 (L): CA 55.120 55.120 55.354 -0.234 RESID 326 (L): CB 42.380 42.380 40.289 2.091 RESID 326 (L): H 8.270 8.270 8.160 0.110 N HA C CA CB H RESID 310 (P): ----- -0.184 0.617 0.436 -0.052 ----- RESID 311 (R): -1.331 -0.228 0.679 1.153 -0.467 -0.195 RESID 312 (A): 0.861 -0.064 0.335 -0.058 -0.074 -0.159 RESID 313 (M): -0.968 -0.030 ----- 0.095 -2.167 -0.026 RESID 314 (P): ----- -0.361 1.653 0.675 -0.249 ----- RESID 315 (I): 3.145 -0.192 -1.495 0.552 0.082 0.095 RESID 316 (W): 0.029 0.231 0.311 -1.599 0.542 -0.488 RESID 317 (A): 1.319 0.184 0.989 1.258 2.715 0.825 RESID 318 (R): -1.065 -0.070 ----- 0.844 -1.749 0.285 RESID 319 (P): ----- -0.054 0.150 -0.833 -0.206 ----- RESID 320 (D): -0.025 -0.193 1.207 0.690 0.227 -0.131 RESID 321 (Y): -1.753 0.266 -0.445 -0.353 0.124 0.295 RESID 322 (N): -1.315 0.271 ----- -0.258 0.548 0.076 RESID 323 (P): ----- 0.009 ----- -0.298 0.027 ----- RESID 324 (P): ----- 0.013 -0.100 0.575 -1.258 ----- RESID 325 (L): 6.158 -0.309 0.301 0.460 0.381 -0.036 RESID 326 (L): -0.285 -0.270 0.187 -0.234 2.091 0.110 DATA CS_STAT_INFO N RMS: 2.190 ppm Count: 13 Average Difference: -0.226 +/- 2.268 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 18 Average Difference: 0.047 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.823 ppm Count: 13 Average Difference: -0.338 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 0.733 ppm Count: 18 Average Difference: -0.134 +/- 0.741 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 18 Average Difference: 0.018 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 13 Average Difference: 0.025 +/- 0.422 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 122.984 -1.144 RESID 309 (F): HA 4.940 4.940 4.839 0.101 RESID 309 (F): CA 55.410 55.410 56.210 -0.800 RESID 309 (F): CB 39.170 39.170 40.058 -0.888 RESID 309 (F): H 7.350 7.350 8.460 -1.110 RESID 310 (P): HA 4.460 4.460 4.549 -0.089 RESID 310 (P): C 176.640 176.640 176.253 0.387 RESID 310 (P): CA 63.290 63.290 62.308 0.982 RESID 310 (P): CB 32.130 32.130 32.737 -0.607 RESID 311 (R): N 121.380 121.380 120.472 0.908 RESID 311 (R): HA 4.290 4.290 4.176 0.114 RESID 311 (R): C 175.960 175.960 176.470 -0.510 RESID 311 (R): CA 56.290 56.290 56.339 -0.049 RESID 311 (R): CB 30.860 30.860 28.025 2.835 RESID 311 (R): H 8.300 8.300 8.553 -0.253 RESID 312 (A): N 125.050 125.050 125.760 -0.710 RESID 312 (A): HA 4.320 4.320 4.071 0.249 RESID 312 (A): C 177.250 177.250 176.861 0.389 RESID 312 (A): CA 52.290 52.290 52.741 -0.451 RESID 312 (A): CB 19.120 19.120 18.687 0.433 RESID 312 (A): H 8.340 8.340 8.024 0.316 RESID 313 (M): N 121.320 121.320 121.346 -0.026 RESID 313 (M): HA 4.660 4.660 4.491 0.169 RESID 313 (M): CA 53.150 53.150 53.561 -0.411 RESID 313 (M): CB 32.670 32.670 32.937 -0.267 RESID 313 (M): H 8.220 8.220 8.252 -0.032 RESID 314 (P): HA 4.270 4.270 4.468 -0.198 RESID 314 (P): C 177.160 177.160 175.985 1.175 RESID 314 (P): CA 62.860 62.860 62.019 0.841 RESID 314 (P): CB 31.710 31.710 32.099 -0.389 RESID 315 (I): N 120.310 120.310 114.642 5.668 RESID 315 (I): HA 3.890 3.890 3.965 -0.075 RESID 315 (I): C 176.020 176.020 176.508 -0.488 RESID 315 (I): CA 62.460 62.460 61.584 0.876 RESID 315 (I): CB 38.470 38.470 37.816 0.655 RESID 315 (I): H 8.200 8.200 8.169 0.031 RESID 316 (W): N 120.420 120.420 117.553 2.867 RESID 316 (W): HA 4.430 4.430 4.954 -0.524 RESID 316 (W): C 175.730 175.730 175.484 0.246 RESID 316 (W): CA 56.480 56.480 56.505 -0.025 RESID 316 (W): CB 29.000 29.000 29.482 -0.482 RESID 316 (W): H 7.330 7.330 7.673 -0.343 RESID 317 (A): N 125.110 125.110 123.211 1.899 RESID 317 (A): HA 4.320 4.320 4.296 0.024 RESID 317 (A): C 176.730 176.730 174.975 1.755 RESID 317 (A): CA 52.030 52.030 51.239 0.791 RESID 317 (A): CB 19.360 19.360 17.789 1.571 RESID 317 (A): H 7.630 7.630 6.899 0.731 RESID 318 (R): N 120.770 120.770 121.223 -0.453 RESID 318 (R): HA 4.470 4.470 4.581 -0.111 RESID 318 (R): CA 54.120 54.120 52.955 1.165 RESID 318 (R): CB 30.370 30.370 32.056 -1.686 RESID 318 (R): H 7.840 7.840 7.644 0.196 RESID 319 (P): HA 4.390 4.390 4.396 -0.006 RESID 319 (P): C 176.490 176.490 176.403 0.087 RESID 319 (P): CA 63.890 63.890 64.172 -0.283 RESID 319 (P): CB 31.880 31.880 32.081 -0.201 RESID 320 (D): N 117.940 117.940 116.974 0.966 RESID 320 (D): HA 4.530 4.530 4.792 -0.262 RESID 320 (D): C 175.560 175.560 174.971 0.589 RESID 320 (D): CA 54.060 54.060 53.447 0.613 RESID 320 (D): CB 40.490 40.490 41.475 -0.985 RESID 320 (D): H 8.320 8.320 8.454 -0.134 RESID 321 (Y): N 120.580 120.580 120.072 0.508 RESID 321 (Y): HA 4.530 4.530 4.412 0.118 RESID 321 (Y): C 174.720 174.720 174.862 -0.142 RESID 321 (Y): CA 58.080 58.080 56.657 1.423 RESID 321 (Y): CB 39.140 39.140 38.621 0.519 RESID 321 (Y): H 7.840 7.840 8.059 -0.219 RESID 322 (N): N 123.950 123.950 118.465 5.485 RESID 322 (N): HA 4.930 4.930 4.506 0.424 RESID 322 (N): CA 50.810 50.810 52.113 -1.303 RESID 322 (N): CB 39.150 39.150 37.974 1.175 RESID 322 (N): H 8.180 8.180 8.343 -0.163 RESID 323 (P): HA 4.490 4.490 4.530 -0.040 RESID 323 (P): CA 61.440 61.440 61.876 -0.436 RESID 323 (P): CB 30.930 30.930 30.983 -0.053 RESID 324 (P): HA 4.400 4.400 4.526 -0.126 RESID 324 (P): C 176.550 176.550 176.807 -0.257 RESID 324 (P): CA 62.950 62.950 62.276 0.674 RESID 324 (P): CB 31.990 31.990 33.586 -1.596 RESID 325 (L): N 122.420 122.420 118.564 3.856 RESID 325 (L): HA 4.350 4.350 4.137 0.213 RESID 325 (L): C 177.030 177.030 175.842 1.188 RESID 325 (L): CA 55.110 55.110 55.073 0.037 RESID 325 (L): CB 42.380 42.380 42.049 0.331 RESID 325 (L): H 8.250 8.250 8.349 -0.099 RESID 326 (L): N 124.270 124.270 119.975 4.295 RESID 326 (L): HA 4.420 4.420 4.825 -0.405 RESID 326 (L): C 176.140 176.140 175.905 0.235 RESID 326 (L): CA 55.120 55.120 54.193 0.927 RESID 326 (L): CB 42.380 42.380 42.788 -0.408 RESID 326 (L): H 8.270 8.270 7.876 0.394 N HA C CA CB H RESID 310 (P): ----- -0.089 0.387 0.982 -0.607 ----- RESID 311 (R): 0.908 0.114 -0.510 -0.049 2.835 -0.253 RESID 312 (A): -0.710 0.249 0.389 -0.451 0.433 0.316 RESID 313 (M): -0.026 0.169 ----- -0.411 -0.267 -0.032 RESID 314 (P): ----- -0.198 1.175 0.841 -0.389 ----- RESID 315 (I): 5.668 -0.075 -0.488 0.876 0.655 0.031 RESID 316 (W): 2.867 -0.524 0.246 -0.025 -0.482 -0.343 RESID 317 (A): 1.899 0.024 1.755 0.791 1.571 0.731 RESID 318 (R): -0.453 -0.111 ----- 1.165 -1.686 0.196 RESID 319 (P): ----- -0.006 0.087 -0.283 -0.201 ----- RESID 320 (D): 0.966 -0.262 0.589 0.613 -0.985 -0.134 RESID 321 (Y): 0.508 0.118 -0.142 1.423 0.519 -0.219 RESID 322 (N): 5.485 0.424 ----- -1.303 1.175 -0.163 RESID 323 (P): ----- -0.040 ----- -0.436 -0.053 ----- RESID 324 (P): ----- -0.126 -0.257 0.674 -1.596 ----- RESID 325 (L): 3.856 0.213 1.188 0.037 0.331 -0.099 RESID 326 (L): 4.295 -0.405 0.235 0.927 -0.408 0.394 DATA CS_STAT_INFO N RMS: 2.927 ppm Count: 13 Average Difference: -1.855 +/- 2.357 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 18 Average Difference: 0.024 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.746 ppm Count: 13 Average Difference: -0.358 +/- 0.681 ppm DATA CS_STAT_INFO CA RMS: 0.786 ppm Count: 18 Average Difference: -0.254 +/- 0.765 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 18 Average Difference: 0.002 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 13 Average Difference: 0.053 +/- 0.439 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 119.381 2.459 RESID 309 (F): HA 4.940 4.940 4.308 0.632 RESID 309 (F): CA 55.410 55.410 57.239 -1.829 RESID 309 (F): CB 39.170 39.170 38.782 0.388 RESID 309 (F): H 7.350 7.350 8.388 -1.038 RESID 310 (P): HA 4.460 4.460 4.522 -0.062 RESID 310 (P): C 176.640 176.640 176.191 0.449 RESID 310 (P): CA 63.290 63.290 62.423 0.867 RESID 310 (P): CB 32.130 32.130 32.578 -0.448 RESID 311 (R): N 121.380 121.380 120.679 0.701 RESID 311 (R): HA 4.290 4.290 4.259 0.031 RESID 311 (R): C 175.960 175.960 176.426 -0.466 RESID 311 (R): CA 56.290 56.290 55.825 0.465 RESID 311 (R): CB 30.860 30.860 29.527 1.333 RESID 311 (R): H 8.300 8.300 8.523 -0.223 RESID 312 (A): N 125.050 125.050 126.751 -1.701 RESID 312 (A): HA 4.320 4.320 4.357 -0.037 RESID 312 (A): C 177.250 177.250 177.566 -0.316 RESID 312 (A): CA 52.290 52.290 52.127 0.164 RESID 312 (A): CB 19.120 19.120 19.714 -0.594 RESID 312 (A): H 8.340 8.340 8.335 0.005 RESID 313 (M): N 121.320 121.320 118.186 3.134 RESID 313 (M): HA 4.660 4.660 4.116 0.544 RESID 313 (M): CA 53.150 53.150 54.922 -1.772 RESID 313 (M): CB 32.670 32.670 30.764 1.906 RESID 313 (M): H 8.220 8.220 8.367 -0.147 RESID 314 (P): HA 4.270 4.270 4.632 -0.362 RESID 314 (P): C 177.160 177.160 175.626 1.534 RESID 314 (P): CA 62.860 62.860 62.448 0.412 RESID 314 (P): CB 31.710 31.710 32.248 -0.539 RESID 315 (I): N 120.310 120.310 117.185 3.125 RESID 315 (I): HA 3.890 3.890 4.108 -0.218 RESID 315 (I): C 176.020 176.020 176.791 -0.771 RESID 315 (I): CA 62.460 62.460 63.021 -0.561 RESID 315 (I): CB 38.470 38.470 38.577 -0.107 RESID 315 (I): H 8.200 8.200 8.070 0.130 RESID 316 (W): N 120.420 120.420 118.962 1.458 RESID 316 (W): HA 4.430 4.430 2.852 1.578 RESID 316 (W): C 175.730 175.730 175.069 0.661 RESID 316 (W): CA 56.480 56.480 57.520 -1.040 RESID 316 (W): CB 29.000 29.000 28.313 0.687 RESID 316 (W): H 7.330 7.330 7.852 -0.522 RESID 317 (A): N 125.110 125.110 122.993 2.117 RESID 317 (A): HA 4.320 4.320 4.073 0.247 RESID 317 (A): C 176.730 176.730 175.408 1.322 RESID 317 (A): CA 52.030 52.030 50.562 1.468 RESID 317 (A): CB 19.360 19.360 17.237 2.123 RESID 317 (A): H 7.630 7.630 6.768 0.862 RESID 318 (R): N 120.770 120.770 121.117 -0.347 RESID 318 (R): HA 4.470 4.470 4.721 -0.251 RESID 318 (R): CA 54.120 54.120 52.858 1.262 RESID 318 (R): CB 30.370 30.370 30.497 -0.127 RESID 318 (R): H 7.840 7.840 7.466 0.374 RESID 319 (P): HA 4.390 4.390 4.414 -0.024 RESID 319 (P): C 176.490 176.490 176.361 0.129 RESID 319 (P): CA 63.890 63.890 64.963 -1.073 RESID 319 (P): CB 31.880 31.880 32.032 -0.152 RESID 320 (D): N 117.940 117.940 117.585 0.355 RESID 320 (D): HA 4.530 4.530 4.755 -0.225 RESID 320 (D): C 175.560 175.560 174.496 1.064 RESID 320 (D): CA 54.060 54.060 53.265 0.795 RESID 320 (D): CB 40.490 40.490 40.400 0.090 RESID 320 (D): H 8.320 8.320 8.368 -0.048 RESID 321 (Y): N 120.580 120.580 122.265 -1.685 RESID 321 (Y): HA 4.530 4.530 4.249 0.281 RESID 321 (Y): C 174.720 174.720 175.167 -0.447 RESID 321 (Y): CA 58.080 58.080 58.472 -0.392 RESID 321 (Y): CB 39.140 39.140 38.735 0.405 RESID 321 (Y): H 7.840 7.840 7.343 0.497 RESID 322 (N): N 123.950 123.950 124.196 -0.246 RESID 322 (N): HA 4.930 4.930 4.495 0.435 RESID 322 (N): CA 50.810 50.810 52.644 -1.834 RESID 322 (N): CB 39.150 39.150 38.023 1.127 RESID 322 (N): H 8.180 8.180 8.364 -0.184 RESID 323 (P): HA 4.490 4.490 4.454 0.036 RESID 323 (P): CA 61.440 61.440 61.516 -0.076 RESID 323 (P): CB 30.930 30.930 31.213 -0.283 RESID 324 (P): HA 4.400 4.400 4.481 -0.081 RESID 324 (P): C 176.550 176.550 176.605 -0.055 RESID 324 (P): CA 62.950 62.950 62.243 0.707 RESID 324 (P): CB 31.990 31.990 32.637 -0.647 RESID 325 (L): N 122.420 122.420 120.433 1.987 RESID 325 (L): HA 4.350 4.350 4.305 0.045 RESID 325 (L): C 177.030 177.030 177.731 -0.701 RESID 325 (L): CA 55.110 55.110 55.607 -0.497 RESID 325 (L): CB 42.380 42.380 42.534 -0.154 RESID 325 (L): H 8.250 8.250 8.176 0.074 RESID 326 (L): N 124.270 124.270 122.728 1.542 RESID 326 (L): HA 4.420 4.420 4.689 -0.269 RESID 326 (L): C 176.140 176.140 175.972 0.168 RESID 326 (L): CA 55.120 55.120 55.655 -0.535 RESID 326 (L): CB 42.380 42.380 41.794 0.586 RESID 326 (L): H 8.270 8.270 8.602 -0.332 N HA C CA CB H RESID 310 (P): ----- -0.062 0.449 0.867 -0.448 ----- RESID 311 (R): 0.701 0.031 -0.466 0.465 1.333 -0.223 RESID 312 (A): -1.701 -0.037 -0.316 0.164 -0.594 0.005 RESID 313 (M): 3.134 0.544 ----- -1.772 1.906 -0.147 RESID 314 (P): ----- -0.362 1.534 0.412 -0.539 ----- RESID 315 (I): 3.125 -0.218 -0.771 -0.561 -0.107 0.130 RESID 316 (W): 1.458 1.578 0.661 -1.040 0.687 -0.522 RESID 317 (A): 2.117 0.247 1.322 1.468 2.123 0.862 RESID 318 (R): -0.347 -0.251 ----- 1.262 -0.127 0.374 RESID 319 (P): ----- -0.024 0.129 -1.073 -0.152 ----- RESID 320 (D): 0.355 -0.225 1.064 0.795 0.090 -0.048 RESID 321 (Y): -1.685 0.281 -0.447 -0.392 0.405 0.497 RESID 322 (N): -0.246 0.435 ----- -1.834 1.127 -0.184 RESID 323 (P): ----- 0.036 ----- -0.076 -0.283 ----- RESID 324 (P): ----- -0.081 -0.055 0.707 -0.647 ----- RESID 325 (L): 1.987 0.045 -0.701 -0.497 -0.154 0.074 RESID 326 (L): 1.542 -0.269 0.168 -0.535 0.586 -0.332 DATA CS_STAT_INFO N RMS: 1.863 ppm Count: 13 Average Difference: -0.992 +/- 1.641 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 18 Average Difference: -0.128 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 0.761 ppm Count: 13 Average Difference: -0.198 +/- 0.764 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 18 Average Difference: 0.193 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 18 Average Difference: -0.311 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 13 Average Difference: 0.042 +/- 0.474 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 123.757 -1.917 RESID 309 (F): HA 4.940 4.940 4.763 0.177 RESID 309 (F): CA 55.410 55.410 56.104 -0.694 RESID 309 (F): CB 39.170 39.170 39.801 -0.631 RESID 309 (F): H 7.350 7.350 8.297 -0.947 RESID 310 (P): HA 4.460 4.460 4.510 -0.050 RESID 310 (P): C 176.640 176.640 176.683 -0.043 RESID 310 (P): CA 63.290 63.290 62.856 0.434 RESID 310 (P): CB 32.130 32.130 32.182 -0.052 RESID 311 (R): N 121.380 121.380 121.008 0.372 RESID 311 (R): HA 4.290 4.290 4.078 0.212 RESID 311 (R): C 175.960 175.960 174.589 1.371 RESID 311 (R): CA 56.290 56.290 56.197 0.093 RESID 311 (R): CB 30.860 30.860 30.444 0.416 RESID 311 (R): H 8.300 8.300 8.793 -0.493 RESID 312 (A): N 125.050 125.050 124.530 0.520 RESID 312 (A): HA 4.320 4.320 4.992 -0.672 RESID 312 (A): C 177.250 177.250 175.621 1.629 RESID 312 (A): CA 52.290 52.290 51.414 0.875 RESID 312 (A): CB 19.120 19.120 21.044 -1.924 RESID 312 (A): H 8.340 8.340 8.369 -0.029 RESID 313 (M): N 121.320 121.320 120.113 1.207 RESID 313 (M): HA 4.660 4.660 4.844 -0.184 RESID 313 (M): CA 53.150 53.150 52.583 0.567 RESID 313 (M): CB 32.670 32.670 32.558 0.112 RESID 313 (M): H 8.220 8.220 8.254 -0.034 RESID 314 (P): HA 4.270 4.270 4.415 -0.145 RESID 314 (P): C 177.160 177.160 175.765 1.395 RESID 314 (P): CA 62.860 62.860 62.139 0.721 RESID 314 (P): CB 31.710 31.710 32.232 -0.522 RESID 315 (I): N 120.310 120.310 116.915 3.395 RESID 315 (I): HA 3.890 3.890 3.584 0.306 RESID 315 (I): C 176.020 176.020 177.134 -1.114 RESID 315 (I): CA 62.460 62.460 62.303 0.157 RESID 315 (I): CB 38.470 38.470 37.416 1.054 RESID 315 (I): H 8.200 8.200 8.121 0.079 RESID 316 (W): N 120.420 120.420 118.071 2.349 RESID 316 (W): HA 4.430 4.430 4.457 -0.027 RESID 316 (W): C 175.730 175.730 175.998 -0.268 RESID 316 (W): CA 56.480 56.480 58.291 -1.812 RESID 316 (W): CB 29.000 29.000 28.273 0.727 RESID 316 (W): H 7.330 7.330 7.968 -0.638 RESID 317 (A): N 125.110 125.110 123.256 1.854 RESID 317 (A): HA 4.320 4.320 4.253 0.067 RESID 317 (A): C 176.730 176.730 174.944 1.786 RESID 317 (A): CA 52.030 52.030 50.434 1.596 RESID 317 (A): CB 19.360 19.360 17.161 2.199 RESID 317 (A): H 7.630 7.630 6.877 0.753 RESID 318 (R): N 120.770 120.770 122.265 -1.495 RESID 318 (R): HA 4.470 4.470 4.521 -0.051 RESID 318 (R): CA 54.120 54.120 53.251 0.869 RESID 318 (R): CB 30.370 30.370 31.960 -1.590 RESID 318 (R): H 7.840 7.840 7.680 0.160 RESID 319 (P): HA 4.390 4.390 4.378 0.012 RESID 319 (P): C 176.490 176.490 176.848 -0.358 RESID 319 (P): CA 63.890 63.890 64.511 -0.621 RESID 319 (P): CB 31.880 31.880 32.335 -0.455 RESID 320 (D): N 117.940 117.940 117.859 0.081 RESID 320 (D): HA 4.530 4.530 4.753 -0.223 RESID 320 (D): C 175.560 175.560 174.622 0.938 RESID 320 (D): CA 54.060 54.060 53.745 0.315 RESID 320 (D): CB 40.490 40.490 40.950 -0.459 RESID 320 (D): H 8.320 8.320 8.274 0.046 RESID 321 (Y): N 120.580 120.580 118.722 1.858 RESID 321 (Y): HA 4.530 4.530 4.507 0.023 RESID 321 (Y): C 174.720 174.720 174.908 -0.188 RESID 321 (Y): CA 58.080 58.080 55.922 2.158 RESID 321 (Y): CB 39.140 39.140 38.694 0.446 RESID 321 (Y): H 7.840 7.840 8.032 -0.192 RESID 322 (N): N 123.950 123.950 119.082 4.868 RESID 322 (N): HA 4.930 4.930 4.479 0.451 RESID 322 (N): CA 50.810 50.810 52.367 -1.557 RESID 322 (N): CB 39.150 39.150 37.864 1.286 RESID 322 (N): H 8.180 8.180 8.382 -0.202 RESID 323 (P): HA 4.490 4.490 4.406 0.084 RESID 323 (P): CA 61.440 61.440 61.637 -0.197 RESID 323 (P): CB 30.930 30.930 31.247 -0.317 RESID 324 (P): HA 4.400 4.400 4.497 -0.097 RESID 324 (P): C 176.550 176.550 177.742 -1.192 RESID 324 (P): CA 62.950 62.950 62.494 0.456 RESID 324 (P): CB 31.990 31.990 32.672 -0.682 RESID 325 (L): N 122.420 122.420 118.450 3.970 RESID 325 (L): HA 4.350 4.350 4.050 0.300 RESID 325 (L): C 177.030 177.030 175.400 1.630 RESID 325 (L): CA 55.110 55.110 56.088 -0.978 RESID 325 (L): CB 42.380 42.380 41.914 0.466 RESID 325 (L): H 8.250 8.250 8.839 -0.589 RESID 326 (L): N 124.270 124.270 120.454 3.816 RESID 326 (L): HA 4.420 4.420 4.390 0.030 RESID 326 (L): C 176.140 176.140 175.888 0.252 RESID 326 (L): CA 55.120 55.120 55.007 0.113 RESID 326 (L): CB 42.380 42.380 43.426 -1.046 RESID 326 (L): H 8.270 8.270 7.656 0.614 N HA C CA CB H RESID 310 (P): ----- -0.050 -0.043 0.434 -0.052 ----- RESID 311 (R): 0.372 0.212 1.371 0.093 0.416 -0.493 RESID 312 (A): 0.520 -0.672 1.629 0.875 -1.924 -0.029 RESID 313 (M): 1.207 -0.184 ----- 0.567 0.112 -0.034 RESID 314 (P): ----- -0.145 1.395 0.721 -0.522 ----- RESID 315 (I): 3.395 0.306 -1.114 0.157 1.054 0.079 RESID 316 (W): 2.349 -0.027 -0.268 -1.812 0.727 -0.638 RESID 317 (A): 1.854 0.067 1.786 1.596 2.199 0.753 RESID 318 (R): -1.495 -0.051 ----- 0.869 -1.590 0.160 RESID 319 (P): ----- 0.012 -0.358 -0.621 -0.455 ----- RESID 320 (D): 0.081 -0.223 0.938 0.315 -0.459 0.046 RESID 321 (Y): 1.858 0.023 -0.188 2.158 0.446 -0.192 RESID 322 (N): 4.868 0.451 ----- -1.557 1.286 -0.202 RESID 323 (P): ----- 0.084 ----- -0.197 -0.317 ----- RESID 324 (P): ----- -0.097 -1.192 0.456 -0.682 ----- RESID 325 (L): 3.970 0.300 1.630 -0.978 0.466 -0.589 RESID 326 (L): 3.816 0.030 0.252 0.113 -1.046 0.614 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 13 Average Difference: -1.606 +/- 2.086 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 18 Average Difference: -0.012 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 13 Average Difference: -0.449 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 18 Average Difference: -0.139 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 18 Average Difference: 0.054 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 13 Average Difference: 0.113 +/- 0.482 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 124.437 -2.597 RESID 309 (F): HA 4.940 4.940 4.912 0.028 RESID 309 (F): CA 55.410 55.410 55.782 -0.372 RESID 309 (F): CB 39.170 39.170 39.706 -0.536 RESID 309 (F): H 7.350 7.350 8.104 -0.754 RESID 310 (P): HA 4.460 4.460 4.567 -0.107 RESID 310 (P): C 176.640 176.640 176.358 0.282 RESID 310 (P): CA 63.290 63.290 62.364 0.926 RESID 310 (P): CB 32.130 32.130 32.842 -0.712 RESID 311 (R): N 121.380 121.380 122.794 -1.414 RESID 311 (R): HA 4.290 4.290 4.380 -0.090 RESID 311 (R): C 175.960 175.960 176.210 -0.250 RESID 311 (R): CA 56.290 56.290 55.528 0.762 RESID 311 (R): CB 30.860 30.860 29.131 1.729 RESID 311 (R): H 8.300 8.300 8.540 -0.240 RESID 312 (A): N 125.050 125.050 128.227 -3.177 RESID 312 (A): HA 4.320 4.320 4.064 0.256 RESID 312 (A): C 177.250 177.250 175.812 1.438 RESID 312 (A): CA 52.290 52.290 53.202 -0.912 RESID 312 (A): CB 19.120 19.120 18.176 0.944 RESID 312 (A): H 8.340 8.340 8.358 -0.018 RESID 313 (M): N 121.320 121.320 116.569 4.751 RESID 313 (M): HA 4.660 4.660 4.813 -0.153 RESID 313 (M): CA 53.150 53.150 54.039 -0.889 RESID 313 (M): CB 32.670 32.670 32.183 0.487 RESID 313 (M): H 8.220 8.220 8.294 -0.074 RESID 314 (P): HA 4.270 4.270 4.556 -0.286 RESID 314 (P): C 177.160 177.160 176.385 0.775 RESID 314 (P): CA 62.860 62.860 62.283 0.577 RESID 314 (P): CB 31.710 31.710 31.987 -0.277 RESID 315 (I): N 120.310 120.310 115.333 4.977 RESID 315 (I): HA 3.890 3.890 4.261 -0.371 RESID 315 (I): C 176.020 176.020 177.296 -1.276 RESID 315 (I): CA 62.460 62.460 61.609 0.851 RESID 315 (I): CB 38.470 38.470 38.057 0.413 RESID 315 (I): H 8.200 8.200 8.328 -0.128 RESID 316 (W): N 120.420 120.420 120.502 -0.082 RESID 316 (W): HA 4.430 4.430 4.808 -0.378 RESID 316 (W): C 175.730 175.730 175.712 0.018 RESID 316 (W): CA 56.480 56.480 57.235 -0.755 RESID 316 (W): CB 29.000 29.000 29.377 -0.377 RESID 316 (W): H 7.330 7.330 7.729 -0.399 RESID 317 (A): N 125.110 125.110 124.521 0.589 RESID 317 (A): HA 4.320 4.320 4.323 -0.003 RESID 317 (A): C 176.730 176.730 175.165 1.565 RESID 317 (A): CA 52.030 52.030 51.030 1.000 RESID 317 (A): CB 19.360 19.360 17.325 2.035 RESID 317 (A): H 7.630 7.630 6.923 0.707 RESID 318 (R): N 120.770 120.770 122.572 -1.802 RESID 318 (R): HA 4.470 4.470 4.782 -0.312 RESID 318 (R): CA 54.120 54.120 53.609 0.511 RESID 318 (R): CB 30.370 30.370 30.928 -0.558 RESID 318 (R): H 7.840 7.840 7.890 -0.050 RESID 319 (P): HA 4.390 4.390 4.403 -0.013 RESID 319 (P): C 176.490 176.490 176.610 -0.120 RESID 319 (P): CA 63.890 63.890 64.419 -0.529 RESID 319 (P): CB 31.880 31.880 31.883 -0.003 RESID 320 (D): N 117.940 117.940 118.646 -0.706 RESID 320 (D): HA 4.530 4.530 4.702 -0.172 RESID 320 (D): C 175.560 175.560 174.721 0.839 RESID 320 (D): CA 54.060 54.060 53.265 0.795 RESID 320 (D): CB 40.490 40.490 40.723 -0.233 RESID 320 (D): H 8.320 8.320 8.181 0.139 RESID 321 (Y): N 120.580 120.580 121.715 -1.135 RESID 321 (Y): HA 4.530 4.530 4.127 0.403 RESID 321 (Y): C 174.720 174.720 174.708 0.012 RESID 321 (Y): CA 58.080 58.080 58.384 -0.304 RESID 321 (Y): CB 39.140 39.140 38.577 0.563 RESID 321 (Y): H 7.840 7.840 7.646 0.194 RESID 322 (N): N 123.950 123.950 124.926 -0.976 RESID 322 (N): HA 4.930 4.930 4.470 0.460 RESID 322 (N): CA 50.810 50.810 51.904 -1.094 RESID 322 (N): CB 39.150 39.150 38.701 0.449 RESID 322 (N): H 8.180 8.180 8.257 -0.077 RESID 323 (P): HA 4.490 4.490 4.413 0.077 RESID 323 (P): CA 61.440 61.440 61.603 -0.163 RESID 323 (P): CB 30.930 30.930 31.463 -0.533 RESID 324 (P): HA 4.400 4.400 4.357 0.043 RESID 324 (P): C 176.550 176.550 177.392 -0.842 RESID 324 (P): CA 62.950 62.950 62.164 0.786 RESID 324 (P): CB 31.990 31.990 32.959 -0.969 RESID 325 (L): N 122.420 122.420 117.911 4.509 RESID 325 (L): HA 4.350 4.350 3.960 0.390 RESID 325 (L): C 177.030 177.030 176.859 0.171 RESID 325 (L): CA 55.110 55.110 55.872 -0.762 RESID 325 (L): CB 42.380 42.380 41.910 0.470 RESID 325 (L): H 8.250 8.250 8.322 -0.072 RESID 326 (L): N 124.270 124.270 123.108 1.162 RESID 326 (L): HA 4.420 4.420 4.397 0.023 RESID 326 (L): C 176.140 176.140 176.845 -0.705 RESID 326 (L): CA 55.120 55.120 54.896 0.224 RESID 326 (L): CB 42.380 42.380 41.624 0.756 RESID 326 (L): H 8.270 8.270 8.106 0.164 N HA C CA CB H RESID 310 (P): ----- -0.107 0.282 0.926 -0.712 ----- RESID 311 (R): -1.414 -0.090 -0.250 0.762 1.729 -0.240 RESID 312 (A): -3.177 0.256 1.438 -0.912 0.944 -0.018 RESID 313 (M): 4.751 -0.153 ----- -0.889 0.487 -0.074 RESID 314 (P): ----- -0.286 0.775 0.577 -0.277 ----- RESID 315 (I): 4.977 -0.371 -1.276 0.851 0.413 -0.128 RESID 316 (W): -0.082 -0.378 0.018 -0.755 -0.377 -0.399 RESID 317 (A): 0.589 -0.003 1.565 1.000 2.035 0.707 RESID 318 (R): -1.802 -0.312 ----- 0.511 -0.558 -0.050 RESID 319 (P): ----- -0.013 -0.120 -0.529 -0.003 ----- RESID 320 (D): -0.706 -0.172 0.839 0.795 -0.233 0.139 RESID 321 (Y): -1.135 0.403 0.012 -0.304 0.563 0.194 RESID 322 (N): -0.976 0.460 ----- -1.094 0.449 -0.077 RESID 323 (P): ----- 0.077 ----- -0.163 -0.533 ----- RESID 324 (P): ----- 0.043 -0.842 0.786 -0.969 ----- RESID 325 (L): 4.509 0.390 0.171 -0.762 0.470 -0.072 RESID 326 (L): 1.162 0.023 -0.705 0.224 0.756 0.164 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 13 Average Difference: -0.315 +/- 2.783 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 18 Average Difference: 0.011 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 13 Average Difference: -0.147 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 0.729 ppm Count: 18 Average Difference: -0.036 +/- 0.749 ppm DATA CS_STAT_INFO CB RMS: 0.828 ppm Count: 18 Average Difference: -0.203 +/- 0.826 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 13 Average Difference: 0.047 +/- 0.339 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 118.850 2.990 RESID 309 (F): HA 4.940 4.940 5.074 -0.134 RESID 309 (F): CA 55.410 55.410 56.061 -0.651 RESID 309 (F): CB 39.170 39.170 38.639 0.531 RESID 309 (F): H 7.350 7.350 7.185 0.165 RESID 310 (P): HA 4.460 4.460 4.573 -0.113 RESID 310 (P): C 176.640 176.640 176.743 -0.103 RESID 310 (P): CA 63.290 63.290 63.842 -0.551 RESID 310 (P): CB 32.130 32.130 32.398 -0.268 RESID 311 (R): N 121.380 121.380 119.521 1.859 RESID 311 (R): HA 4.290 4.290 4.548 -0.258 RESID 311 (R): C 175.960 175.960 174.634 1.326 RESID 311 (R): CA 56.290 56.290 55.456 0.834 RESID 311 (R): CB 30.860 30.860 32.876 -2.015 RESID 311 (R): H 8.300 8.300 7.796 0.504 RESID 312 (A): N 125.050 125.050 125.091 -0.041 RESID 312 (A): HA 4.320 4.320 4.737 -0.417 RESID 312 (A): C 177.250 177.250 176.576 0.674 RESID 312 (A): CA 52.290 52.290 51.534 0.756 RESID 312 (A): CB 19.120 19.120 20.397 -1.277 RESID 312 (A): H 8.340 8.340 8.540 -0.200 RESID 313 (M): N 121.320 121.320 122.699 -1.379 RESID 313 (M): HA 4.660 4.660 4.680 -0.020 RESID 313 (M): CA 53.150 53.150 53.151 -0.001 RESID 313 (M): CB 32.670 32.670 32.913 -0.243 RESID 313 (M): H 8.220 8.220 8.463 -0.243 RESID 314 (P): HA 4.270 4.270 4.626 -0.356 RESID 314 (P): C 177.160 177.160 175.574 1.586 RESID 314 (P): CA 62.860 62.860 62.402 0.458 RESID 314 (P): CB 31.710 31.710 32.770 -1.060 RESID 315 (I): N 120.310 120.310 117.471 2.839 RESID 315 (I): HA 3.890 3.890 4.328 -0.438 RESID 315 (I): C 176.020 176.020 177.631 -1.611 RESID 315 (I): CA 62.460 62.460 62.632 -0.172 RESID 315 (I): CB 38.470 38.470 38.760 -0.290 RESID 315 (I): H 8.200 8.200 8.090 0.110 RESID 316 (W): N 120.420 120.420 119.614 0.806 RESID 316 (W): HA 4.430 4.430 3.296 1.134 RESID 316 (W): C 175.730 175.730 175.379 0.351 RESID 316 (W): CA 56.480 56.480 58.052 -1.572 RESID 316 (W): CB 29.000 29.000 28.225 0.775 RESID 316 (W): H 7.330 7.330 7.981 -0.651 RESID 317 (A): N 125.110 125.110 122.996 2.114 RESID 317 (A): HA 4.320 4.320 4.163 0.157 RESID 317 (A): C 176.730 176.730 175.580 1.150 RESID 317 (A): CA 52.030 52.030 50.626 1.405 RESID 317 (A): CB 19.360 19.360 16.834 2.526 RESID 317 (A): H 7.630 7.630 6.934 0.696 RESID 318 (R): N 120.770 120.770 121.743 -0.973 RESID 318 (R): HA 4.470 4.470 4.647 -0.177 RESID 318 (R): CA 54.120 54.120 53.145 0.975 RESID 318 (R): CB 30.370 30.370 32.135 -1.765 RESID 318 (R): H 7.840 7.840 7.643 0.197 RESID 319 (P): HA 4.390 4.390 4.393 -0.003 RESID 319 (P): C 176.490 176.490 176.273 0.217 RESID 319 (P): CA 63.890 63.890 64.561 -0.671 RESID 319 (P): CB 31.880 31.880 31.785 0.095 RESID 320 (D): N 117.940 117.940 117.986 -0.046 RESID 320 (D): HA 4.530 4.530 4.748 -0.218 RESID 320 (D): C 175.560 175.560 174.800 0.760 RESID 320 (D): CA 54.060 54.060 53.394 0.666 RESID 320 (D): CB 40.490 40.490 40.570 -0.080 RESID 320 (D): H 8.320 8.320 8.191 0.129 RESID 321 (Y): N 120.580 120.580 122.022 -1.442 RESID 321 (Y): HA 4.530 4.530 4.230 0.300 RESID 321 (Y): C 174.720 174.720 175.133 -0.413 RESID 321 (Y): CA 58.080 58.080 58.694 -0.614 RESID 321 (Y): CB 39.140 39.140 38.773 0.367 RESID 321 (Y): H 7.840 7.840 7.522 0.318 RESID 322 (N): N 123.950 123.950 123.285 0.665 RESID 322 (N): HA 4.930 4.930 4.548 0.382 RESID 322 (N): CA 50.810 50.810 52.283 -1.473 RESID 322 (N): CB 39.150 39.150 37.791 1.359 RESID 322 (N): H 8.180 8.180 8.144 0.036 RESID 323 (P): HA 4.490 4.490 4.499 -0.009 RESID 323 (P): CA 61.440 61.440 61.662 -0.222 RESID 323 (P): CB 30.930 30.930 31.251 -0.321 RESID 324 (P): HA 4.400 4.400 4.462 -0.062 RESID 324 (P): C 176.550 176.550 176.643 -0.093 RESID 324 (P): CA 62.950 62.950 62.215 0.735 RESID 324 (P): CB 31.990 31.990 32.408 -0.418 RESID 325 (L): N 122.420 122.420 118.113 4.307 RESID 325 (L): HA 4.350 4.350 4.065 0.285 RESID 325 (L): C 177.030 177.030 176.936 0.094 RESID 325 (L): CA 55.110 55.110 55.305 -0.195 RESID 325 (L): CB 42.380 42.380 41.775 0.605 RESID 325 (L): H 8.250 8.250 8.356 -0.106 RESID 326 (L): N 124.270 124.270 121.439 2.831 RESID 326 (L): HA 4.420 4.420 3.899 0.521 RESID 326 (L): C 176.140 176.140 176.131 0.009 RESID 326 (L): CA 55.120 55.120 55.553 -0.433 RESID 326 (L): CB 42.380 42.380 40.730 1.650 RESID 326 (L): H 8.270 8.270 8.706 -0.436 N HA C CA CB H RESID 310 (P): ----- -0.113 -0.103 -0.551 -0.268 ----- RESID 311 (R): 1.859 -0.258 1.326 0.834 -2.015 0.504 RESID 312 (A): -0.041 -0.417 0.674 0.756 -1.277 -0.200 RESID 313 (M): -1.379 -0.020 ----- -0.001 -0.243 -0.243 RESID 314 (P): ----- -0.356 1.586 0.458 -1.060 ----- RESID 315 (I): 2.839 -0.438 -1.611 -0.172 -0.290 0.110 RESID 316 (W): 0.806 1.134 0.351 -1.572 0.775 -0.651 RESID 317 (A): 2.114 0.157 1.150 1.405 2.526 0.696 RESID 318 (R): -0.973 -0.177 ----- 0.975 -1.765 0.197 RESID 319 (P): ----- -0.003 0.217 -0.671 0.095 ----- RESID 320 (D): -0.046 -0.218 0.760 0.666 -0.080 0.129 RESID 321 (Y): -1.442 0.300 -0.413 -0.614 0.367 0.318 RESID 322 (N): 0.665 0.382 ----- -1.473 1.359 0.036 RESID 323 (P): ----- -0.009 ----- -0.222 -0.321 ----- RESID 324 (P): ----- -0.062 -0.093 0.735 -0.418 ----- RESID 325 (L): 4.307 0.285 0.094 -0.195 0.605 -0.106 RESID 326 (L): 2.831 0.521 0.009 -0.433 1.650 -0.436 DATA CS_STAT_INFO N RMS: 2.103 ppm Count: 13 Average Difference: -1.118 +/- 1.855 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 18 Average Difference: -0.032 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 13 Average Difference: -0.304 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.813 ppm Count: 18 Average Difference: 0.040 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 18 Average Difference: -0.009 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 13 Average Difference: -0.040 +/- 0.370 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 121.239 0.601 RESID 309 (F): HA 4.940 4.940 4.336 0.604 RESID 309 (F): CA 55.410 55.410 57.217 -1.807 RESID 309 (F): CB 39.170 39.170 38.808 0.362 RESID 309 (F): H 7.350 7.350 8.574 -1.224 RESID 310 (P): HA 4.460 4.460 4.647 -0.187 RESID 310 (P): C 176.640 176.640 175.941 0.699 RESID 310 (P): CA 63.290 63.290 62.600 0.690 RESID 310 (P): CB 32.130 32.130 32.444 -0.314 RESID 311 (R): N 121.380 121.380 119.104 2.276 RESID 311 (R): HA 4.290 4.290 4.441 -0.151 RESID 311 (R): C 175.960 175.960 174.886 1.074 RESID 311 (R): CA 56.290 56.290 55.867 0.423 RESID 311 (R): CB 30.860 30.860 30.611 0.249 RESID 311 (R): H 8.300 8.300 8.235 0.065 RESID 312 (A): N 125.050 125.050 122.628 2.422 RESID 312 (A): HA 4.320 4.320 4.056 0.264 RESID 312 (A): C 177.250 177.250 176.953 0.297 RESID 312 (A): CA 52.290 52.290 52.653 -0.363 RESID 312 (A): CB 19.120 19.120 18.074 1.046 RESID 312 (A): H 8.340 8.340 8.259 0.081 RESID 313 (M): N 121.320 121.320 115.818 5.502 RESID 313 (M): HA 4.660 4.660 4.054 0.606 RESID 313 (M): CA 53.150 53.150 55.275 -2.125 RESID 313 (M): CB 32.670 32.670 30.777 1.893 RESID 313 (M): H 8.220 8.220 8.410 -0.190 RESID 314 (P): HA 4.270 4.270 4.599 -0.329 RESID 314 (P): C 177.160 177.160 175.409 1.751 RESID 314 (P): CA 62.860 62.860 62.072 0.788 RESID 314 (P): CB 31.710 31.710 31.938 -0.228 RESID 315 (I): N 120.310 120.310 115.874 4.436 RESID 315 (I): HA 3.890 3.890 4.209 -0.319 RESID 315 (I): C 176.020 176.020 176.967 -0.947 RESID 315 (I): CA 62.460 62.460 61.621 0.839 RESID 315 (I): CB 38.470 38.470 38.363 0.107 RESID 315 (I): H 8.200 8.200 8.083 0.117 RESID 316 (W): N 120.420 120.420 119.285 1.135 RESID 316 (W): HA 4.430 4.430 3.059 1.371 RESID 316 (W): C 175.730 175.730 175.595 0.135 RESID 316 (W): CA 56.480 56.480 57.782 -1.302 RESID 316 (W): CB 29.000 29.000 28.123 0.877 RESID 316 (W): H 7.330 7.330 7.913 -0.583 RESID 317 (A): N 125.110 125.110 123.206 1.904 RESID 317 (A): HA 4.320 4.320 4.094 0.226 RESID 317 (A): C 176.730 176.730 175.605 1.125 RESID 317 (A): CA 52.030 52.030 50.814 1.216 RESID 317 (A): CB 19.360 19.360 16.922 2.438 RESID 317 (A): H 7.630 7.630 6.664 0.966 RESID 318 (R): N 120.770 120.770 121.568 -0.798 RESID 318 (R): HA 4.470 4.470 4.718 -0.248 RESID 318 (R): CA 54.120 54.120 52.951 1.169 RESID 318 (R): CB 30.370 30.370 30.769 -0.399 RESID 318 (R): H 7.840 7.840 7.257 0.583 RESID 319 (P): HA 4.390 4.390 4.411 -0.021 RESID 319 (P): C 176.490 176.490 176.642 -0.152 RESID 319 (P): CA 63.890 63.890 64.907 -1.017 RESID 319 (P): CB 31.880 31.880 32.208 -0.328 RESID 320 (D): N 117.940 117.940 117.865 0.075 RESID 320 (D): HA 4.530 4.530 4.775 -0.245 RESID 320 (D): C 175.560 175.560 174.491 1.069 RESID 320 (D): CA 54.060 54.060 53.151 0.909 RESID 320 (D): CB 40.490 40.490 40.655 -0.165 RESID 320 (D): H 8.320 8.320 8.289 0.031 RESID 321 (Y): N 120.580 120.580 121.721 -1.141 RESID 321 (Y): HA 4.530 4.530 4.170 0.360 RESID 321 (Y): C 174.720 174.720 175.295 -0.575 RESID 321 (Y): CA 58.080 58.080 58.509 -0.429 RESID 321 (Y): CB 39.140 39.140 38.526 0.614 RESID 321 (Y): H 7.840 7.840 7.513 0.327 RESID 322 (N): N 123.950 123.950 125.609 -1.659 RESID 322 (N): HA 4.930 4.930 4.562 0.368 RESID 322 (N): CA 50.810 50.810 51.638 -0.828 RESID 322 (N): CB 39.150 39.150 38.607 0.543 RESID 322 (N): H 8.180 8.180 8.275 -0.095 RESID 323 (P): HA 4.490 4.490 4.441 0.049 RESID 323 (P): CA 61.440 61.440 61.658 -0.218 RESID 323 (P): CB 30.930 30.930 31.276 -0.346 RESID 324 (P): HA 4.400 4.400 4.407 -0.007 RESID 324 (P): C 176.550 176.550 176.813 -0.263 RESID 324 (P): CA 62.950 62.950 61.845 1.105 RESID 324 (P): CB 31.990 31.990 32.675 -0.685 RESID 325 (L): N 122.420 122.420 120.868 1.552 RESID 325 (L): HA 4.350 4.350 4.281 0.069 RESID 325 (L): C 177.030 177.030 177.178 -0.148 RESID 325 (L): CA 55.110 55.110 55.251 -0.141 RESID 325 (L): CB 42.380 42.380 42.062 0.318 RESID 325 (L): H 8.250 8.250 8.357 -0.107 RESID 326 (L): N 124.270 124.270 126.284 -2.014 RESID 326 (L): HA 4.420 4.420 4.481 -0.061 RESID 326 (L): C 176.140 176.140 176.358 -0.218 RESID 326 (L): CA 55.120 55.120 54.952 0.168 RESID 326 (L): CB 42.380 42.380 42.247 0.133 RESID 326 (L): H 8.270 8.270 8.315 -0.045 N HA C CA CB H RESID 310 (P): ----- -0.187 0.699 0.690 -0.314 ----- RESID 311 (R): 2.276 -0.151 1.074 0.423 0.249 0.065 RESID 312 (A): 2.422 0.264 0.297 -0.363 1.046 0.081 RESID 313 (M): 5.502 0.606 ----- -2.125 1.893 -0.190 RESID 314 (P): ----- -0.329 1.751 0.788 -0.228 ----- RESID 315 (I): 4.436 -0.319 -0.947 0.839 0.107 0.117 RESID 316 (W): 1.135 1.371 0.135 -1.302 0.877 -0.583 RESID 317 (A): 1.904 0.226 1.125 1.216 2.438 0.966 RESID 318 (R): -0.798 -0.248 ----- 1.169 -0.399 0.583 RESID 319 (P): ----- -0.021 -0.152 -1.017 -0.328 ----- RESID 320 (D): 0.075 -0.245 1.069 0.909 -0.165 0.031 RESID 321 (Y): -1.141 0.360 -0.575 -0.429 0.614 0.327 RESID 322 (N): -1.659 0.368 ----- -0.828 0.543 -0.095 RESID 323 (P): ----- 0.049 ----- -0.218 -0.346 ----- RESID 324 (P): ----- -0.007 -0.263 1.105 -0.685 ----- RESID 325 (L): 1.552 0.069 -0.148 -0.141 0.318 -0.107 RESID 326 (L): -2.014 -0.061 -0.218 0.168 0.133 -0.045 DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 13 Average Difference: -1.099 +/- 2.268 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 18 Average Difference: -0.130 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 13 Average Difference: -0.296 +/- 0.789 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 18 Average Difference: 0.051 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 0.863 ppm Count: 18 Average Difference: -0.340 +/- 0.817 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 13 Average Difference: 0.006 +/- 0.525 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 123.217 -1.377 RESID 309 (F): HA 4.940 4.940 4.741 0.199 RESID 309 (F): CA 55.410 55.410 55.759 -0.349 RESID 309 (F): CB 39.170 39.170 38.526 0.644 RESID 309 (F): H 7.350 7.350 7.692 -0.342 RESID 310 (P): HA 4.460 4.460 4.531 -0.071 RESID 310 (P): C 176.640 176.640 175.663 0.977 RESID 310 (P): CA 63.290 63.290 62.362 0.928 RESID 310 (P): CB 32.130 32.130 32.492 -0.362 RESID 311 (R): N 121.380 121.380 120.529 0.851 RESID 311 (R): HA 4.290 4.290 4.363 -0.073 RESID 311 (R): C 175.960 175.960 176.523 -0.563 RESID 311 (R): CA 56.290 56.290 56.241 0.049 RESID 311 (R): CB 30.860 30.860 29.649 1.211 RESID 311 (R): H 8.300 8.300 8.297 0.003 RESID 312 (A): N 125.050 125.050 126.431 -1.381 RESID 312 (A): HA 4.320 4.320 4.067 0.253 RESID 312 (A): C 177.250 177.250 176.362 0.888 RESID 312 (A): CA 52.290 52.290 52.360 -0.070 RESID 312 (A): CB 19.120 19.120 19.101 0.019 RESID 312 (A): H 8.340 8.340 8.376 -0.036 RESID 313 (M): N 121.320 121.320 121.323 -0.003 RESID 313 (M): HA 4.660 4.660 4.706 -0.046 RESID 313 (M): CA 53.150 53.150 53.550 -0.400 RESID 313 (M): CB 32.670 32.670 34.021 -1.351 RESID 313 (M): H 8.220 8.220 8.395 -0.175 RESID 314 (P): HA 4.270 4.270 4.591 -0.321 RESID 314 (P): C 177.160 177.160 176.135 1.025 RESID 314 (P): CA 62.860 62.860 62.136 0.724 RESID 314 (P): CB 31.710 31.710 32.064 -0.354 RESID 315 (I): N 120.310 120.310 115.468 4.842 RESID 315 (I): HA 3.890 3.890 4.353 -0.463 RESID 315 (I): C 176.020 176.020 176.528 -0.508 RESID 315 (I): CA 62.460 62.460 61.323 1.137 RESID 315 (I): CB 38.470 38.470 37.973 0.497 RESID 315 (I): H 8.200 8.200 8.346 -0.146 RESID 316 (W): N 120.420 120.420 119.604 0.816 RESID 316 (W): HA 4.430 4.430 4.897 -0.467 RESID 316 (W): C 175.730 175.730 175.350 0.380 RESID 316 (W): CA 56.480 56.480 56.737 -0.257 RESID 316 (W): CB 29.000 29.000 29.974 -0.974 RESID 316 (W): H 7.330 7.330 7.544 -0.214 RESID 317 (A): N 125.110 125.110 123.660 1.450 RESID 317 (A): HA 4.320 4.320 4.371 -0.051 RESID 317 (A): C 176.730 176.730 175.092 1.638 RESID 317 (A): CA 52.030 52.030 51.725 0.305 RESID 317 (A): CB 19.360 19.360 18.409 0.951 RESID 317 (A): H 7.630 7.630 7.155 0.475 RESID 318 (R): N 120.770 120.770 122.630 -1.860 RESID 318 (R): HA 4.470 4.470 4.702 -0.232 RESID 318 (R): CA 54.120 54.120 53.400 0.720 RESID 318 (R): CB 30.370 30.370 31.480 -1.110 RESID 318 (R): H 7.840 7.840 8.032 -0.192 RESID 319 (P): HA 4.390 4.390 4.379 0.011 RESID 319 (P): C 176.490 176.490 176.307 0.183 RESID 319 (P): CA 63.890 63.890 64.370 -0.480 RESID 319 (P): CB 31.880 31.880 31.938 -0.058 RESID 320 (D): N 117.940 117.940 118.648 -0.708 RESID 320 (D): HA 4.530 4.530 4.747 -0.217 RESID 320 (D): C 175.560 175.560 174.829 0.731 RESID 320 (D): CA 54.060 54.060 53.203 0.857 RESID 320 (D): CB 40.490 40.490 40.562 -0.072 RESID 320 (D): H 8.320 8.320 8.179 0.141 RESID 321 (Y): N 120.580 120.580 122.001 -1.421 RESID 321 (Y): HA 4.530 4.530 4.080 0.450 RESID 321 (Y): C 174.720 174.720 174.372 0.348 RESID 321 (Y): CA 58.080 58.080 58.430 -0.350 RESID 321 (Y): CB 39.140 39.140 38.339 0.801 RESID 321 (Y): H 7.840 7.840 7.499 0.341 RESID 322 (N): N 123.950 123.950 125.761 -1.811 RESID 322 (N): HA 4.930 4.930 4.525 0.405 RESID 322 (N): CA 50.810 50.810 52.903 -2.093 RESID 322 (N): CB 39.150 39.150 38.002 1.148 RESID 322 (N): H 8.180 8.180 8.422 -0.242 RESID 323 (P): HA 4.490 4.490 4.403 0.087 RESID 323 (P): CA 61.440 61.440 61.767 -0.327 RESID 323 (P): CB 30.930 30.930 31.163 -0.233 RESID 324 (P): HA 4.400 4.400 4.495 -0.095 RESID 324 (P): C 176.550 176.550 176.787 -0.237 RESID 324 (P): CA 62.950 62.950 62.249 0.701 RESID 324 (P): CB 31.990 31.990 32.452 -0.462 RESID 325 (L): N 122.420 122.420 118.416 4.004 RESID 325 (L): HA 4.350 4.350 4.065 0.285 RESID 325 (L): C 177.030 177.030 175.567 1.463 RESID 325 (L): CA 55.110 55.110 55.185 -0.075 RESID 325 (L): CB 42.380 42.380 42.726 -0.346 RESID 325 (L): H 8.250 8.250 8.279 -0.029 RESID 326 (L): N 124.270 124.270 123.128 1.142 RESID 326 (L): HA 4.420 4.420 4.776 -0.356 RESID 326 (L): C 176.140 176.140 176.204 -0.064 RESID 326 (L): CA 55.120 55.120 54.621 0.499 RESID 326 (L): CB 42.380 42.380 43.609 -1.229 RESID 326 (L): H 8.270 8.270 8.343 -0.073 N HA C CA CB H RESID 310 (P): ----- -0.071 0.977 0.928 -0.362 ----- RESID 311 (R): 0.851 -0.073 -0.563 0.049 1.211 0.003 RESID 312 (A): -1.381 0.253 0.888 -0.070 0.019 -0.036 RESID 313 (M): -0.003 -0.046 ----- -0.400 -1.351 -0.175 RESID 314 (P): ----- -0.321 1.025 0.724 -0.354 ----- RESID 315 (I): 4.842 -0.463 -0.508 1.137 0.497 -0.146 RESID 316 (W): 0.816 -0.467 0.380 -0.257 -0.974 -0.214 RESID 317 (A): 1.450 -0.051 1.638 0.305 0.951 0.475 RESID 318 (R): -1.860 -0.232 ----- 0.720 -1.110 -0.192 RESID 319 (P): ----- 0.011 0.183 -0.480 -0.058 ----- RESID 320 (D): -0.708 -0.217 0.731 0.857 -0.072 0.141 RESID 321 (Y): -1.421 0.450 0.348 -0.350 0.801 0.341 RESID 322 (N): -1.811 0.405 ----- -2.093 1.148 -0.242 RESID 323 (P): ----- 0.087 ----- -0.327 -0.233 ----- RESID 324 (P): ----- -0.095 -0.237 0.701 -0.462 ----- RESID 325 (L): 4.004 0.285 1.463 -0.075 -0.346 -0.029 RESID 326 (L): 1.142 -0.356 -0.064 0.499 -1.229 -0.073 DATA CS_STAT_INFO N RMS: 2.100 ppm Count: 13 Average Difference: -0.350 +/- 2.155 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 18 Average Difference: 0.039 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 13 Average Difference: -0.482 +/- 0.711 ppm DATA CS_STAT_INFO CA RMS: 0.744 ppm Count: 18 Average Difference: -0.084 +/- 0.761 ppm DATA CS_STAT_INFO CB RMS: 0.787 ppm Count: 18 Average Difference: 0.071 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.229 ppm Count: 13 Average Difference: 0.038 +/- 0.235 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 120.355 1.485 RESID 309 (F): HA 4.940 4.940 4.346 0.594 RESID 309 (F): CA 55.410 55.410 56.846 -1.436 RESID 309 (F): CB 39.170 39.170 39.473 -0.303 RESID 309 (F): H 7.350 7.350 8.236 -0.886 RESID 310 (P): HA 4.460 4.460 4.374 0.086 RESID 310 (P): C 176.640 176.640 176.159 0.481 RESID 310 (P): CA 63.290 63.290 62.709 0.581 RESID 310 (P): CB 32.130 32.130 32.025 0.105 RESID 311 (R): N 121.380 121.380 123.215 -1.835 RESID 311 (R): HA 4.290 4.290 4.495 -0.205 RESID 311 (R): C 175.960 175.960 175.781 0.179 RESID 311 (R): CA 56.290 56.290 55.621 0.669 RESID 311 (R): CB 30.860 30.860 31.180 -0.320 RESID 311 (R): H 8.300 8.300 8.450 -0.150 RESID 312 (A): N 125.050 125.050 128.555 -3.505 RESID 312 (A): HA 4.320 4.320 4.530 -0.210 RESID 312 (A): C 177.250 177.250 177.105 0.145 RESID 312 (A): CA 52.290 52.290 51.584 0.706 RESID 312 (A): CB 19.120 19.120 19.707 -0.587 RESID 312 (A): H 8.340 8.340 8.605 -0.265 RESID 313 (M): N 121.320 121.320 124.496 -3.176 RESID 313 (M): HA 4.660 4.660 4.663 -0.003 RESID 313 (M): CA 53.150 53.150 52.989 0.161 RESID 313 (M): CB 32.670 32.670 33.104 -0.434 RESID 313 (M): H 8.220 8.220 8.445 -0.225 RESID 314 (P): HA 4.270 4.270 4.471 -0.201 RESID 314 (P): C 177.160 177.160 176.221 0.939 RESID 314 (P): CA 62.860 62.860 62.284 0.576 RESID 314 (P): CB 31.710 31.710 31.982 -0.272 RESID 315 (I): N 120.310 120.310 115.485 4.825 RESID 315 (I): HA 3.890 3.890 4.310 -0.420 RESID 315 (I): C 176.020 176.020 176.736 -0.716 RESID 315 (I): CA 62.460 62.460 61.629 0.831 RESID 315 (I): CB 38.470 38.470 38.207 0.263 RESID 315 (I): H 8.200 8.200 8.282 -0.082 RESID 316 (W): N 120.420 120.420 119.697 0.723 RESID 316 (W): HA 4.430 4.430 4.867 -0.437 RESID 316 (W): C 175.730 175.730 175.307 0.423 RESID 316 (W): CA 56.480 56.480 56.982 -0.502 RESID 316 (W): CB 29.000 29.000 29.660 -0.660 RESID 316 (W): H 7.330 7.330 7.483 -0.153 RESID 317 (A): N 125.110 125.110 124.110 1.000 RESID 317 (A): HA 4.320 4.320 4.312 0.008 RESID 317 (A): C 176.730 176.730 175.261 1.469 RESID 317 (A): CA 52.030 52.030 51.244 0.786 RESID 317 (A): CB 19.360 19.360 17.791 1.569 RESID 317 (A): H 7.630 7.630 7.089 0.541 RESID 318 (R): N 120.770 120.770 121.709 -0.939 RESID 318 (R): HA 4.470 4.470 4.722 -0.252 RESID 318 (R): CA 54.120 54.120 53.358 0.762 RESID 318 (R): CB 30.370 30.370 32.760 -2.390 RESID 318 (R): H 7.840 7.840 8.018 -0.178 RESID 319 (P): HA 4.390 4.390 4.408 -0.018 RESID 319 (P): C 176.490 176.490 176.397 0.093 RESID 319 (P): CA 63.890 63.890 64.405 -0.515 RESID 319 (P): CB 31.880 31.880 31.909 -0.029 RESID 320 (D): N 117.940 117.940 118.799 -0.859 RESID 320 (D): HA 4.530 4.530 4.741 -0.211 RESID 320 (D): C 175.560 175.560 174.754 0.806 RESID 320 (D): CA 54.060 54.060 53.322 0.738 RESID 320 (D): CB 40.490 40.490 40.188 0.302 RESID 320 (D): H 8.320 8.320 8.275 0.045 RESID 321 (Y): N 120.580 120.580 121.847 -1.267 RESID 321 (Y): HA 4.530 4.530 4.094 0.436 RESID 321 (Y): C 174.720 174.720 174.607 0.113 RESID 321 (Y): CA 58.080 58.080 59.040 -0.960 RESID 321 (Y): CB 39.140 39.140 38.436 0.704 RESID 321 (Y): H 7.840 7.840 7.479 0.361 RESID 322 (N): N 123.950 123.950 126.234 -2.284 RESID 322 (N): HA 4.930 4.930 4.657 0.273 RESID 322 (N): CA 50.810 50.810 52.612 -1.802 RESID 322 (N): CB 39.150 39.150 38.195 0.955 RESID 322 (N): H 8.180 8.180 8.054 0.126 RESID 323 (P): HA 4.490 4.490 4.661 -0.171 RESID 323 (P): CA 61.440 61.440 61.998 -0.559 RESID 323 (P): CB 30.930 30.930 31.297 -0.367 RESID 324 (P): HA 4.400 4.400 4.445 -0.045 RESID 324 (P): C 176.550 176.550 176.478 0.072 RESID 324 (P): CA 62.950 62.950 61.974 0.976 RESID 324 (P): CB 31.990 31.990 32.796 -0.806 RESID 325 (L): N 122.420 122.420 121.492 0.928 RESID 325 (L): HA 4.350 4.350 4.280 0.070 RESID 325 (L): C 177.030 177.030 177.236 -0.206 RESID 325 (L): CA 55.110 55.110 55.258 -0.148 RESID 325 (L): CB 42.380 42.380 41.608 0.772 RESID 325 (L): H 8.250 8.250 8.349 -0.099 RESID 326 (L): N 124.270 124.270 124.615 -0.345 RESID 326 (L): HA 4.420 4.420 3.934 0.486 RESID 326 (L): C 176.140 176.140 176.432 -0.292 RESID 326 (L): CA 55.120 55.120 55.771 -0.651 RESID 326 (L): CB 42.380 42.380 42.667 -0.287 RESID 326 (L): H 8.270 8.270 8.468 -0.198 N HA C CA CB H RESID 310 (P): ----- 0.086 0.481 0.581 0.105 ----- RESID 311 (R): -1.835 -0.205 0.179 0.669 -0.320 -0.150 RESID 312 (A): -3.505 -0.210 0.145 0.706 -0.587 -0.265 RESID 313 (M): -3.176 -0.003 ----- 0.161 -0.434 -0.225 RESID 314 (P): ----- -0.201 0.939 0.576 -0.272 ----- RESID 315 (I): 4.825 -0.420 -0.716 0.831 0.263 -0.082 RESID 316 (W): 0.723 -0.437 0.423 -0.502 -0.660 -0.153 RESID 317 (A): 1.000 0.008 1.469 0.786 1.569 0.541 RESID 318 (R): -0.939 -0.252 ----- 0.762 -2.390 -0.178 RESID 319 (P): ----- -0.018 0.093 -0.515 -0.029 ----- RESID 320 (D): -0.859 -0.211 0.806 0.738 0.302 0.045 RESID 321 (Y): -1.267 0.436 0.113 -0.960 0.704 0.361 RESID 322 (N): -2.284 0.273 ----- -1.802 0.955 0.126 RESID 323 (P): ----- -0.171 ----- -0.559 -0.367 ----- RESID 324 (P): ----- -0.045 0.072 0.976 -0.806 ----- RESID 325 (L): 0.928 0.070 -0.206 -0.148 0.772 -0.099 RESID 326 (L): -0.345 0.486 -0.292 -0.651 -0.287 -0.198 DATA CS_STAT_INFO N RMS: 2.187 ppm Count: 13 Average Difference: 0.404 +/- 2.237 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 18 Average Difference: 0.012 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.609 ppm Count: 13 Average Difference: -0.270 +/- 0.568 ppm DATA CS_STAT_INFO CA RMS: 0.835 ppm Count: 18 Average Difference: -0.012 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 18 Average Difference: 0.099 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 13 Average Difference: 0.089 +/- 0.339 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 121.175 0.665 RESID 309 (F): HA 4.940 4.940 4.804 0.136 RESID 309 (F): CA 55.410 55.410 56.205 -0.794 RESID 309 (F): CB 39.170 39.170 39.883 -0.714 RESID 309 (F): H 7.350 7.350 7.868 -0.518 RESID 310 (P): HA 4.460 4.460 4.663 -0.203 RESID 310 (P): C 176.640 176.640 176.810 -0.170 RESID 310 (P): CA 63.290 63.290 62.612 0.678 RESID 310 (P): CB 32.130 32.130 32.353 -0.223 RESID 311 (R): N 121.380 121.380 125.061 -3.681 RESID 311 (R): HA 4.290 4.290 4.304 -0.014 RESID 311 (R): C 175.960 175.960 175.558 0.402 RESID 311 (R): CA 56.290 56.290 54.999 1.291 RESID 311 (R): CB 30.860 30.860 27.892 2.967 RESID 311 (R): H 8.300 8.300 8.621 -0.321 RESID 312 (A): N 125.050 125.050 126.967 -1.917 RESID 312 (A): HA 4.320 4.320 3.997 0.323 RESID 312 (A): C 177.250 177.250 176.624 0.626 RESID 312 (A): CA 52.290 52.290 52.642 -0.352 RESID 312 (A): CB 19.120 19.120 18.567 0.553 RESID 312 (A): H 8.340 8.340 8.369 -0.029 RESID 313 (M): N 121.320 121.320 118.415 2.905 RESID 313 (M): HA 4.660 4.660 4.093 0.567 RESID 313 (M): CA 53.150 53.150 54.941 -1.791 RESID 313 (M): CB 32.670 32.670 31.991 0.679 RESID 313 (M): H 8.220 8.220 8.419 -0.199 RESID 314 (P): HA 4.270 4.270 4.582 -0.312 RESID 314 (P): C 177.160 177.160 175.388 1.772 RESID 314 (P): CA 62.860 62.860 62.593 0.267 RESID 314 (P): CB 31.710 31.710 31.948 -0.238 RESID 315 (I): N 120.310 120.310 114.110 6.200 RESID 315 (I): HA 3.890 3.890 4.497 -0.607 RESID 315 (I): C 176.020 176.020 177.015 -0.995 RESID 315 (I): CA 62.460 62.460 62.028 0.432 RESID 315 (I): CB 38.470 38.470 38.494 -0.024 RESID 315 (I): H 8.200 8.200 8.151 0.049 RESID 316 (W): N 120.420 120.420 119.460 0.960 RESID 316 (W): HA 4.430 4.430 4.789 -0.359 RESID 316 (W): C 175.730 175.730 174.984 0.746 RESID 316 (W): CA 56.480 56.480 56.233 0.247 RESID 316 (W): CB 29.000 29.000 29.521 -0.521 RESID 316 (W): H 7.330 7.330 7.432 -0.102 RESID 317 (A): N 125.110 125.110 124.092 1.018 RESID 317 (A): HA 4.320 4.320 4.353 -0.033 RESID 317 (A): C 176.730 176.730 175.486 1.244 RESID 317 (A): CA 52.030 52.030 51.088 0.942 RESID 317 (A): CB 19.360 19.360 17.464 1.896 RESID 317 (A): H 7.630 7.630 7.010 0.620 RESID 318 (R): N 120.770 120.770 121.736 -0.966 RESID 318 (R): HA 4.470 4.470 4.754 -0.284 RESID 318 (R): CA 54.120 54.120 53.006 1.114 RESID 318 (R): CB 30.370 30.370 30.588 -0.218 RESID 318 (R): H 7.840 7.840 7.796 0.044 RESID 319 (P): HA 4.390 4.390 4.462 -0.072 RESID 319 (P): C 176.490 176.490 176.450 0.040 RESID 319 (P): CA 63.890 63.890 65.029 -1.139 RESID 319 (P): CB 31.880 31.880 31.902 -0.022 RESID 320 (D): N 117.940 117.940 117.934 0.006 RESID 320 (D): HA 4.530 4.530 4.760 -0.230 RESID 320 (D): C 175.560 175.560 174.778 0.782 RESID 320 (D): CA 54.060 54.060 53.185 0.875 RESID 320 (D): CB 40.490 40.490 39.797 0.693 RESID 320 (D): H 8.320 8.320 8.475 -0.155 RESID 321 (Y): N 120.580 120.580 123.227 -2.647 RESID 321 (Y): HA 4.530 4.530 4.149 0.381 RESID 321 (Y): C 174.720 174.720 175.186 -0.466 RESID 321 (Y): CA 58.080 58.080 58.518 -0.438 RESID 321 (Y): CB 39.140 39.140 38.230 0.910 RESID 321 (Y): H 7.840 7.840 7.453 0.387 RESID 322 (N): N 123.950 123.950 126.397 -2.447 RESID 322 (N): HA 4.930 4.930 4.486 0.444 RESID 322 (N): CA 50.810 50.810 52.099 -1.289 RESID 322 (N): CB 39.150 39.150 38.502 0.648 RESID 322 (N): H 8.180 8.180 8.480 -0.300 RESID 323 (P): HA 4.490 4.490 4.401 0.089 RESID 323 (P): CA 61.440 61.440 61.608 -0.168 RESID 323 (P): CB 30.930 30.930 31.174 -0.244 RESID 324 (P): HA 4.400 4.400 4.400 -0.000 RESID 324 (P): C 176.550 176.550 176.517 0.033 RESID 324 (P): CA 62.950 62.950 61.980 0.970 RESID 324 (P): CB 31.990 31.990 32.843 -0.853 RESID 325 (L): N 122.420 122.420 121.160 1.260 RESID 325 (L): HA 4.350 4.350 4.471 -0.121 RESID 325 (L): C 177.030 177.030 176.496 0.534 RESID 325 (L): CA 55.110 55.110 54.842 0.268 RESID 325 (L): CB 42.380 42.380 42.102 0.278 RESID 325 (L): H 8.250 8.250 8.400 -0.150 RESID 326 (L): N 124.270 124.270 125.154 -0.884 RESID 326 (L): HA 4.420 4.420 4.544 -0.124 RESID 326 (L): C 176.140 176.140 175.996 0.144 RESID 326 (L): CA 55.120 55.120 55.355 -0.235 RESID 326 (L): CB 42.380 42.380 42.940 -0.559 RESID 326 (L): H 8.270 8.270 8.446 -0.176 N HA C CA CB H RESID 310 (P): ----- -0.203 -0.170 0.678 -0.223 ----- RESID 311 (R): -3.681 -0.014 0.402 1.291 2.967 -0.321 RESID 312 (A): -1.917 0.323 0.626 -0.352 0.553 -0.029 RESID 313 (M): 2.905 0.567 ----- -1.791 0.679 -0.199 RESID 314 (P): ----- -0.312 1.772 0.267 -0.238 ----- RESID 315 (I): 6.200 -0.607 -0.995 0.432 -0.024 0.049 RESID 316 (W): 0.960 -0.359 0.746 0.247 -0.521 -0.102 RESID 317 (A): 1.018 -0.033 1.244 0.942 1.896 0.620 RESID 318 (R): -0.966 -0.284 ----- 1.114 -0.218 0.044 RESID 319 (P): ----- -0.072 0.040 -1.139 -0.022 ----- RESID 320 (D): 0.006 -0.230 0.782 0.875 0.693 -0.155 RESID 321 (Y): -2.647 0.381 -0.466 -0.438 0.910 0.387 RESID 322 (N): -2.447 0.444 ----- -1.289 0.648 -0.300 RESID 323 (P): ----- 0.089 ----- -0.168 -0.244 ----- RESID 324 (P): ----- -0.000 0.033 0.970 -0.853 ----- RESID 325 (L): 1.260 -0.121 0.534 0.268 0.278 -0.150 RESID 326 (L): -0.884 -0.124 0.144 -0.235 -0.559 -0.176 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 13 Average Difference: -0.036 +/- 2.627 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 18 Average Difference: 0.023 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.782 ppm Count: 13 Average Difference: -0.361 +/- 0.722 ppm DATA CS_STAT_INFO CA RMS: 0.868 ppm Count: 18 Average Difference: -0.049 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 0.972 ppm Count: 18 Average Difference: -0.278 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.295 ppm Count: 13 Average Difference: 0.065 +/- 0.299 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 124.118 -2.278 RESID 309 (F): HA 4.940 4.940 4.819 0.121 RESID 309 (F): CA 55.410 55.410 56.258 -0.848 RESID 309 (F): CB 39.170 39.170 40.222 -1.052 RESID 309 (F): H 7.350 7.350 8.317 -0.967 RESID 310 (P): HA 4.460 4.460 4.469 -0.009 RESID 310 (P): C 176.640 176.640 175.964 0.676 RESID 310 (P): CA 63.290 63.290 62.426 0.864 RESID 310 (P): CB 32.130 32.130 32.424 -0.294 RESID 311 (R): N 121.380 121.380 121.158 0.222 RESID 311 (R): HA 4.290 4.290 4.548 -0.258 RESID 311 (R): C 175.960 175.960 175.740 0.220 RESID 311 (R): CA 56.290 56.290 55.514 0.776 RESID 311 (R): CB 30.860 30.860 30.207 0.653 RESID 311 (R): H 8.300 8.300 8.567 -0.267 RESID 312 (A): N 125.050 125.050 125.821 -0.771 RESID 312 (A): HA 4.320 4.320 4.095 0.225 RESID 312 (A): C 177.250 177.250 176.956 0.294 RESID 312 (A): CA 52.290 52.290 52.715 -0.425 RESID 312 (A): CB 19.120 19.120 18.898 0.222 RESID 312 (A): H 8.340 8.340 8.406 -0.066 RESID 313 (M): N 121.320 121.320 120.647 0.673 RESID 313 (M): HA 4.660 4.660 4.719 -0.059 RESID 313 (M): CA 53.150 53.150 53.544 -0.394 RESID 313 (M): CB 32.670 32.670 32.673 -0.003 RESID 313 (M): H 8.220 8.220 8.328 -0.108 RESID 314 (P): HA 4.270 4.270 4.735 -0.465 RESID 314 (P): C 177.160 177.160 176.634 0.526 RESID 314 (P): CA 62.860 62.860 62.422 0.438 RESID 314 (P): CB 31.710 31.710 32.548 -0.838 RESID 315 (I): N 120.310 120.310 117.186 3.124 RESID 315 (I): HA 3.890 3.890 4.212 -0.322 RESID 315 (I): C 176.020 176.020 177.065 -1.045 RESID 315 (I): CA 62.460 62.460 62.469 -0.009 RESID 315 (I): CB 38.470 38.470 37.889 0.582 RESID 315 (I): H 8.200 8.200 8.331 -0.131 RESID 316 (W): N 120.420 120.420 120.656 -0.236 RESID 316 (W): HA 4.430 4.430 4.327 0.103 RESID 316 (W): C 175.730 175.730 175.492 0.238 RESID 316 (W): CA 56.480 56.480 58.138 -1.658 RESID 316 (W): CB 29.000 29.000 28.325 0.675 RESID 316 (W): H 7.330 7.330 8.046 -0.716 RESID 317 (A): N 125.110 125.110 123.258 1.852 RESID 317 (A): HA 4.320 4.320 4.184 0.136 RESID 317 (A): C 176.730 176.730 175.348 1.382 RESID 317 (A): CA 52.030 52.030 50.762 1.268 RESID 317 (A): CB 19.360 19.360 16.929 2.431 RESID 317 (A): H 7.630 7.630 6.771 0.859 RESID 318 (R): N 120.770 120.770 122.310 -1.540 RESID 318 (R): HA 4.470 4.470 4.665 -0.195 RESID 318 (R): CA 54.120 54.120 53.131 0.989 RESID 318 (R): CB 30.370 30.370 32.565 -2.195 RESID 318 (R): H 7.840 7.840 7.751 0.089 RESID 319 (P): HA 4.390 4.390 4.369 0.021 RESID 319 (P): C 176.490 176.490 176.797 -0.307 RESID 319 (P): CA 63.890 63.890 64.679 -0.789 RESID 319 (P): CB 31.880 31.880 31.917 -0.037 RESID 320 (D): N 117.940 117.940 117.191 0.749 RESID 320 (D): HA 4.530 4.530 4.725 -0.195 RESID 320 (D): C 175.560 175.560 174.758 0.802 RESID 320 (D): CA 54.060 54.060 53.497 0.563 RESID 320 (D): CB 40.490 40.490 40.245 0.245 RESID 320 (D): H 8.320 8.320 8.037 0.283 RESID 321 (Y): N 120.580 120.580 121.357 -0.777 RESID 321 (Y): HA 4.530 4.530 4.232 0.298 RESID 321 (Y): C 174.720 174.720 175.073 -0.353 RESID 321 (Y): CA 58.080 58.080 58.538 -0.458 RESID 321 (Y): CB 39.140 39.140 38.901 0.239 RESID 321 (Y): H 7.840 7.840 7.603 0.237 RESID 322 (N): N 123.950 123.950 124.859 -0.909 RESID 322 (N): HA 4.930 4.930 4.639 0.291 RESID 322 (N): CA 50.810 50.810 51.569 -0.759 RESID 322 (N): CB 39.150 39.150 38.312 0.838 RESID 322 (N): H 8.180 8.180 7.892 0.288 RESID 323 (P): HA 4.490 4.490 4.752 -0.262 RESID 323 (P): CA 61.440 61.440 62.099 -0.659 RESID 323 (P): CB 30.930 30.930 30.861 0.069 RESID 324 (P): HA 4.400 4.400 4.416 -0.016 RESID 324 (P): C 176.550 176.550 176.227 0.323 RESID 324 (P): CA 62.950 62.950 62.315 0.635 RESID 324 (P): CB 31.990 31.990 33.370 -1.380 RESID 325 (L): N 122.420 122.420 121.061 1.359 RESID 325 (L): HA 4.350 4.350 4.448 -0.098 RESID 325 (L): C 177.030 177.030 176.366 0.664 RESID 325 (L): CA 55.110 55.110 54.488 0.622 RESID 325 (L): CB 42.380 42.380 42.650 -0.270 RESID 325 (L): H 8.250 8.250 8.255 -0.005 RESID 326 (L): N 124.270 124.270 123.976 0.294 RESID 326 (L): HA 4.420 4.420 4.015 0.405 RESID 326 (L): C 176.140 176.140 176.895 -0.755 RESID 326 (L): CA 55.120 55.120 55.827 -0.707 RESID 326 (L): CB 42.380 42.380 42.199 0.181 RESID 326 (L): H 8.270 8.270 8.511 -0.241 N HA C CA CB H RESID 310 (P): ----- -0.009 0.676 0.864 -0.294 ----- RESID 311 (R): 0.222 -0.258 0.220 0.776 0.653 -0.267 RESID 312 (A): -0.771 0.225 0.294 -0.425 0.222 -0.066 RESID 313 (M): 0.673 -0.059 ----- -0.394 -0.003 -0.108 RESID 314 (P): ----- -0.465 0.526 0.438 -0.838 ----- RESID 315 (I): 3.124 -0.322 -1.045 -0.009 0.582 -0.131 RESID 316 (W): -0.236 0.103 0.238 -1.658 0.675 -0.716 RESID 317 (A): 1.852 0.136 1.382 1.268 2.431 0.859 RESID 318 (R): -1.540 -0.195 ----- 0.989 -2.195 0.089 RESID 319 (P): ----- 0.021 -0.307 -0.789 -0.037 ----- RESID 320 (D): 0.749 -0.195 0.802 0.563 0.245 0.283 RESID 321 (Y): -0.777 0.298 -0.353 -0.458 0.239 0.237 RESID 322 (N): -0.909 0.291 ----- -0.759 0.838 0.288 RESID 323 (P): ----- -0.262 ----- -0.659 0.069 ----- RESID 324 (P): ----- -0.016 0.323 0.635 -1.380 ----- RESID 325 (L): 1.359 -0.098 0.664 0.622 -0.270 -0.005 RESID 326 (L): 0.294 0.405 -0.755 -0.707 0.181 -0.241 DATA CS_STAT_INFO N RMS: 1.409 ppm Count: 13 Average Difference: -0.136 +/- 1.460 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 18 Average Difference: 0.015 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.674 ppm Count: 13 Average Difference: -0.205 +/- 0.668 ppm DATA CS_STAT_INFO CA RMS: 0.795 ppm Count: 18 Average Difference: 0.031 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 18 Average Difference: -0.004 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 13 Average Difference: 0.057 +/- 0.459 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 122.853 -1.013 RESID 309 (F): HA 4.940 4.940 4.756 0.184 RESID 309 (F): CA 55.410 55.410 55.590 -0.180 RESID 309 (F): CB 39.170 39.170 39.958 -0.788 RESID 309 (F): H 7.350 7.350 8.025 -0.675 RESID 310 (P): HA 4.460 4.460 4.606 -0.146 RESID 310 (P): C 176.640 176.640 176.320 0.320 RESID 310 (P): CA 63.290 63.290 63.181 0.109 RESID 310 (P): CB 32.130 32.130 31.056 1.074 RESID 311 (R): N 121.380 121.380 121.032 0.348 RESID 311 (R): HA 4.290 4.290 4.595 -0.305 RESID 311 (R): C 175.960 175.960 175.352 0.608 RESID 311 (R): CA 56.290 56.290 55.807 0.483 RESID 311 (R): CB 30.860 30.860 31.567 -0.707 RESID 311 (R): H 8.300 8.300 8.270 0.030 RESID 312 (A): N 125.050 125.050 124.080 0.970 RESID 312 (A): HA 4.320 4.320 4.539 -0.219 RESID 312 (A): C 177.250 177.250 176.315 0.935 RESID 312 (A): CA 52.290 52.290 52.066 0.224 RESID 312 (A): CB 19.120 19.120 17.667 1.453 RESID 312 (A): H 8.340 8.340 8.413 -0.073 RESID 313 (M): N 121.320 121.320 120.259 1.061 RESID 313 (M): HA 4.660 4.660 4.720 -0.060 RESID 313 (M): CA 53.150 53.150 52.793 0.357 RESID 313 (M): CB 32.670 32.670 35.267 -2.597 RESID 313 (M): H 8.220 8.220 7.504 0.716 RESID 314 (P): HA 4.270 4.270 4.509 -0.239 RESID 314 (P): C 177.160 177.160 176.670 0.490 RESID 314 (P): CA 62.860 62.860 62.177 0.683 RESID 314 (P): CB 31.710 31.710 32.097 -0.388 RESID 315 (I): N 120.310 120.310 117.587 2.723 RESID 315 (I): HA 3.890 3.890 3.825 0.065 RESID 315 (I): C 176.020 176.020 177.614 -1.594 RESID 315 (I): CA 62.460 62.460 63.029 -0.569 RESID 315 (I): CB 38.470 38.470 37.080 1.390 RESID 315 (I): H 8.200 8.200 8.405 -0.205 RESID 316 (W): N 120.420 120.420 120.122 0.298 RESID 316 (W): HA 4.430 4.430 4.660 -0.230 RESID 316 (W): C 175.730 175.730 175.403 0.327 RESID 316 (W): CA 56.480 56.480 57.505 -1.025 RESID 316 (W): CB 29.000 29.000 28.451 0.548 RESID 316 (W): H 7.330 7.330 8.097 -0.767 RESID 317 (A): N 125.110 125.110 123.490 1.620 RESID 317 (A): HA 4.320 4.320 4.348 -0.028 RESID 317 (A): C 176.730 176.730 175.570 1.160 RESID 317 (A): CA 52.030 52.030 50.987 1.043 RESID 317 (A): CB 19.360 19.360 17.497 1.863 RESID 317 (A): H 7.630 7.630 7.091 0.539 RESID 318 (R): N 120.770 120.770 122.454 -1.684 RESID 318 (R): HA 4.470 4.470 4.522 -0.052 RESID 318 (R): CA 54.120 54.120 53.014 1.106 RESID 318 (R): CB 30.370 30.370 31.515 -1.145 RESID 318 (R): H 7.840 7.840 7.909 -0.069 RESID 319 (P): HA 4.390 4.390 4.513 -0.123 RESID 319 (P): C 176.490 176.490 177.052 -0.562 RESID 319 (P): CA 63.890 63.890 62.677 1.213 RESID 319 (P): CB 31.880 31.880 32.181 -0.301 RESID 320 (D): N 117.940 117.940 118.960 -1.020 RESID 320 (D): HA 4.530 4.530 4.633 -0.103 RESID 320 (D): C 175.560 175.560 175.316 0.244 RESID 320 (D): CA 54.060 54.060 54.476 -0.416 RESID 320 (D): CB 40.490 40.490 39.038 1.452 RESID 320 (D): H 8.320 8.320 8.604 -0.284 RESID 321 (Y): N 120.580 120.580 120.087 0.493 RESID 321 (Y): HA 4.530 4.530 4.420 0.110 RESID 321 (Y): C 174.720 174.720 175.142 -0.422 RESID 321 (Y): CA 58.080 58.080 57.146 0.934 RESID 321 (Y): CB 39.140 39.140 38.822 0.318 RESID 321 (Y): H 7.840 7.840 7.955 -0.115 RESID 322 (N): N 123.950 123.950 118.451 5.499 RESID 322 (N): HA 4.930 4.930 4.428 0.502 RESID 322 (N): CA 50.810 50.810 52.364 -1.554 RESID 322 (N): CB 39.150 39.150 37.382 1.768 RESID 322 (N): H 8.180 8.180 8.178 0.002 RESID 323 (P): HA 4.490 4.490 4.499 -0.009 RESID 323 (P): CA 61.440 61.440 61.963 -0.523 RESID 323 (P): CB 30.930 30.930 31.373 -0.443 RESID 324 (P): HA 4.400 4.400 4.482 -0.082 RESID 324 (P): C 176.550 176.550 177.767 -1.217 RESID 324 (P): CA 62.950 62.950 61.836 1.114 RESID 324 (P): CB 31.990 31.990 33.355 -1.365 RESID 325 (L): N 122.420 122.420 117.265 5.155 RESID 325 (L): HA 4.350 4.350 4.066 0.284 RESID 325 (L): C 177.030 177.030 176.688 0.342 RESID 325 (L): CA 55.110 55.110 55.967 -0.857 RESID 325 (L): CB 42.380 42.380 40.164 2.216 RESID 325 (L): H 8.250 8.250 8.853 -0.603 RESID 326 (L): N 124.270 124.270 114.126 10.144 RESID 326 (L): HA 4.420 4.420 3.865 0.555 RESID 326 (L): C 176.140 176.140 176.811 -0.671 RESID 326 (L): CA 55.120 55.120 56.204 -1.084 RESID 326 (L): CB 42.380 42.380 40.538 1.842 RESID 326 (L): H 8.270 8.270 8.453 -0.183 N HA C CA CB H RESID 310 (P): ----- -0.146 0.320 0.109 1.074 ----- RESID 311 (R): 0.348 -0.305 0.608 0.483 -0.707 0.030 RESID 312 (A): 0.970 -0.219 0.935 0.224 1.453 -0.073 RESID 313 (M): 1.061 -0.060 ----- 0.357 -2.597 0.716 RESID 314 (P): ----- -0.239 0.490 0.683 -0.388 ----- RESID 315 (I): 2.723 0.065 -1.594 -0.569 1.390 -0.205 RESID 316 (W): 0.298 -0.230 0.327 -1.025 0.548 -0.767 RESID 317 (A): 1.620 -0.028 1.160 1.043 1.863 0.539 RESID 318 (R): -1.684 -0.052 ----- 1.106 -1.145 -0.069 RESID 319 (P): ----- -0.123 -0.562 1.213 -0.301 ----- RESID 320 (D): -1.020 -0.103 0.244 -0.416 1.452 -0.284 RESID 321 (Y): 0.493 0.110 -0.422 0.934 0.318 -0.115 RESID 322 (N): 5.499 0.502 ----- -1.554 1.768 0.002 RESID 323 (P): ----- -0.009 ----- -0.523 -0.443 ----- RESID 324 (P): ----- -0.082 -1.217 1.114 -1.365 ----- RESID 325 (L): 5.155 0.284 0.342 -0.857 2.216 -0.603 RESID 326 (L): 10.144 0.555 -0.671 -1.084 1.842 -0.183 DATA CS_STAT_INFO N RMS: 3.692 ppm Count: 13 Average Difference: -1.892 +/- 3.300 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 18 Average Difference: -0.006 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.793 ppm Count: 13 Average Difference: 0.003 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.849 ppm Count: 18 Average Difference: -0.059 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 18 Average Difference: -0.344 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 13 Average Difference: 0.130 +/- 0.425 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 119.966 1.874 RESID 309 (F): HA 4.940 4.940 4.229 0.711 RESID 309 (F): CA 55.410 55.410 57.331 -1.921 RESID 309 (F): CB 39.170 39.170 38.234 0.936 RESID 309 (F): H 7.350 7.350 7.875 -0.525 RESID 310 (P): HA 4.460 4.460 4.459 0.001 RESID 310 (P): C 176.640 176.640 176.518 0.122 RESID 310 (P): CA 63.290 63.290 62.629 0.661 RESID 310 (P): CB 32.130 32.130 32.397 -0.267 RESID 311 (R): N 121.380 121.380 121.992 -0.612 RESID 311 (R): HA 4.290 4.290 4.499 -0.209 RESID 311 (R): C 175.960 175.960 175.383 0.577 RESID 311 (R): CA 56.290 56.290 55.612 0.678 RESID 311 (R): CB 30.860 30.860 30.608 0.252 RESID 311 (R): H 8.300 8.300 8.521 -0.221 RESID 312 (A): N 125.050 125.050 129.377 -4.327 RESID 312 (A): HA 4.320 4.320 4.730 -0.410 RESID 312 (A): C 177.250 177.250 176.701 0.549 RESID 312 (A): CA 52.290 52.290 51.715 0.575 RESID 312 (A): CB 19.120 19.120 20.875 -1.755 RESID 312 (A): H 8.340 8.340 8.419 -0.080 RESID 313 (M): N 121.320 121.320 120.651 0.669 RESID 313 (M): HA 4.660 4.660 5.061 -0.401 RESID 313 (M): CA 53.150 53.150 53.011 0.139 RESID 313 (M): CB 32.670 32.670 31.844 0.826 RESID 313 (M): H 8.220 8.220 8.456 -0.236 RESID 314 (P): HA 4.270 4.270 4.541 -0.271 RESID 314 (P): C 177.160 177.160 177.047 0.113 RESID 314 (P): CA 62.860 62.860 62.429 0.431 RESID 314 (P): CB 31.710 31.710 32.822 -1.112 RESID 315 (I): N 120.310 120.310 115.386 4.924 RESID 315 (I): HA 3.890 3.890 4.228 -0.338 RESID 315 (I): C 176.020 176.020 175.555 0.465 RESID 315 (I): CA 62.460 62.460 61.661 0.799 RESID 315 (I): CB 38.470 38.470 37.439 1.031 RESID 315 (I): H 8.200 8.200 8.337 -0.137 RESID 316 (W): N 120.420 120.420 118.644 1.776 RESID 316 (W): HA 4.430 4.430 4.672 -0.242 RESID 316 (W): C 175.730 175.730 175.310 0.420 RESID 316 (W): CA 56.480 56.480 56.625 -0.145 RESID 316 (W): CB 29.000 29.000 29.724 -0.724 RESID 316 (W): H 7.330 7.330 7.415 -0.085 RESID 317 (A): N 125.110 125.110 124.209 0.901 RESID 317 (A): HA 4.320 4.320 4.272 0.048 RESID 317 (A): C 176.730 176.730 175.353 1.377 RESID 317 (A): CA 52.030 52.030 51.164 0.865 RESID 317 (A): CB 19.360 19.360 18.037 1.323 RESID 317 (A): H 7.630 7.630 7.049 0.581 RESID 318 (R): N 120.770 120.770 121.914 -1.144 RESID 318 (R): HA 4.470 4.470 4.765 -0.295 RESID 318 (R): CA 54.120 54.120 53.241 0.879 RESID 318 (R): CB 30.370 30.370 31.744 -1.374 RESID 318 (R): H 7.840 7.840 8.009 -0.169 RESID 319 (P): HA 4.390 4.390 4.435 -0.045 RESID 319 (P): C 176.490 176.490 176.373 0.117 RESID 319 (P): CA 63.890 63.890 64.685 -0.795 RESID 319 (P): CB 31.880 31.880 32.118 -0.238 RESID 320 (D): N 117.940 117.940 118.188 -0.248 RESID 320 (D): HA 4.530 4.530 4.735 -0.205 RESID 320 (D): C 175.560 175.560 174.505 1.055 RESID 320 (D): CA 54.060 54.060 53.268 0.792 RESID 320 (D): CB 40.490 40.490 40.272 0.218 RESID 320 (D): H 8.320 8.320 8.338 -0.018 RESID 321 (Y): N 120.580 120.580 122.227 -1.647 RESID 321 (Y): HA 4.530 4.530 4.157 0.373 RESID 321 (Y): C 174.720 174.720 175.397 -0.677 RESID 321 (Y): CA 58.080 58.080 58.309 -0.229 RESID 321 (Y): CB 39.140 39.140 38.716 0.424 RESID 321 (Y): H 7.840 7.840 7.683 0.157 RESID 322 (N): N 123.950 123.950 125.618 -1.668 RESID 322 (N): HA 4.930 4.930 4.692 0.238 RESID 322 (N): CA 50.810 50.810 51.806 -0.996 RESID 322 (N): CB 39.150 39.150 38.302 0.848 RESID 322 (N): H 8.180 8.180 8.103 0.077 RESID 323 (P): HA 4.490 4.490 4.643 -0.153 RESID 323 (P): CA 61.440 61.440 62.148 -0.708 RESID 323 (P): CB 30.930 30.930 31.143 -0.213 RESID 324 (P): HA 4.400 4.400 4.516 -0.116 RESID 324 (P): C 176.550 176.550 175.462 1.088 RESID 324 (P): CA 62.950 62.950 62.616 0.334 RESID 324 (P): CB 31.990 31.990 33.251 -1.261 RESID 325 (L): N 122.420 122.420 118.808 3.612 RESID 325 (L): HA 4.350 4.350 4.797 -0.447 RESID 325 (L): C 177.030 177.030 175.617 1.413 RESID 325 (L): CA 55.110 55.110 53.962 1.148 RESID 325 (L): CB 42.380 42.380 44.466 -2.086 RESID 325 (L): H 8.250 8.250 8.130 0.120 RESID 326 (L): N 124.270 124.270 120.067 4.203 RESID 326 (L): HA 4.420 4.420 4.857 -0.437 RESID 326 (L): C 176.140 176.140 175.812 0.328 RESID 326 (L): CA 55.120 55.120 54.864 0.256 RESID 326 (L): CB 42.380 42.380 43.254 -0.874 RESID 326 (L): H 8.270 8.270 8.274 -0.004 N HA C CA CB H RESID 310 (P): ----- 0.001 0.122 0.661 -0.267 ----- RESID 311 (R): -0.612 -0.209 0.577 0.678 0.252 -0.221 RESID 312 (A): -4.327 -0.410 0.549 0.575 -1.755 -0.080 RESID 313 (M): 0.669 -0.401 ----- 0.139 0.826 -0.236 RESID 314 (P): ----- -0.271 0.113 0.431 -1.112 ----- RESID 315 (I): 4.924 -0.338 0.465 0.799 1.031 -0.137 RESID 316 (W): 1.776 -0.242 0.420 -0.145 -0.724 -0.085 RESID 317 (A): 0.901 0.048 1.377 0.865 1.323 0.581 RESID 318 (R): -1.144 -0.295 ----- 0.879 -1.374 -0.169 RESID 319 (P): ----- -0.045 0.117 -0.795 -0.238 ----- RESID 320 (D): -0.248 -0.205 1.055 0.792 0.218 -0.018 RESID 321 (Y): -1.647 0.373 -0.677 -0.229 0.424 0.157 RESID 322 (N): -1.668 0.238 ----- -0.996 0.848 0.077 RESID 323 (P): ----- -0.153 ----- -0.708 -0.213 ----- RESID 324 (P): ----- -0.116 1.088 0.334 -1.261 ----- RESID 325 (L): 3.612 -0.447 1.413 1.148 -2.086 0.120 RESID 326 (L): 4.203 -0.437 0.328 0.256 -0.874 -0.004 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 13 Average Difference: -0.639 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 18 Average Difference: 0.122 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.776 ppm Count: 13 Average Difference: -0.534 +/- 0.585 ppm DATA CS_STAT_INFO CA RMS: 0.803 ppm Count: 18 Average Difference: -0.153 +/- 0.811 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 18 Average Difference: 0.225 +/- 1.031 ppm DATA CS_STAT_INFO HN RMS: 0.252 ppm Count: 13 Average Difference: 0.042 +/- 0.258 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 124.062 -2.222 RESID 309 (F): HA 4.940 4.940 4.809 0.131 RESID 309 (F): CA 55.410 55.410 56.148 -0.738 RESID 309 (F): CB 39.170 39.170 40.154 -0.984 RESID 309 (F): H 7.350 7.350 8.453 -1.103 RESID 310 (P): HA 4.460 4.460 4.545 -0.085 RESID 310 (P): C 176.640 176.640 176.883 -0.243 RESID 310 (P): CA 63.290 63.290 62.907 0.383 RESID 310 (P): CB 32.130 32.130 32.392 -0.262 RESID 311 (R): N 121.380 121.380 118.388 2.992 RESID 311 (R): HA 4.290 4.290 4.041 0.249 RESID 311 (R): C 175.960 175.960 175.470 0.490 RESID 311 (R): CA 56.290 56.290 56.300 -0.010 RESID 311 (R): CB 30.860 30.860 28.904 1.956 RESID 311 (R): H 8.300 8.300 8.537 -0.237 RESID 312 (A): N 125.050 125.050 121.290 3.760 RESID 312 (A): HA 4.320 4.320 4.412 -0.092 RESID 312 (A): C 177.250 177.250 177.660 -0.410 RESID 312 (A): CA 52.290 52.290 51.658 0.632 RESID 312 (A): CB 19.120 19.120 20.196 -1.076 RESID 312 (A): H 8.340 8.340 8.168 0.172 RESID 313 (M): N 121.320 121.320 120.872 0.448 RESID 313 (M): HA 4.660 4.660 4.478 0.182 RESID 313 (M): CA 53.150 53.150 53.933 -0.783 RESID 313 (M): CB 32.670 32.670 31.640 1.030 RESID 313 (M): H 8.220 8.220 8.309 -0.089 RESID 314 (P): HA 4.270 4.270 4.597 -0.327 RESID 314 (P): C 177.160 177.160 176.033 1.127 RESID 314 (P): CA 62.860 62.860 62.215 0.645 RESID 314 (P): CB 31.710 31.710 32.109 -0.399 RESID 315 (I): N 120.310 120.310 116.846 3.464 RESID 315 (I): HA 3.890 3.890 4.410 -0.520 RESID 315 (I): C 176.020 176.020 176.886 -0.866 RESID 315 (I): CA 62.460 62.460 61.571 0.889 RESID 315 (I): CB 38.470 38.470 38.465 0.005 RESID 315 (I): H 8.200 8.200 8.297 -0.097 RESID 316 (W): N 120.420 120.420 120.723 -0.303 RESID 316 (W): HA 4.430 4.430 4.799 -0.369 RESID 316 (W): C 175.730 175.730 175.393 0.337 RESID 316 (W): CA 56.480 56.480 57.004 -0.524 RESID 316 (W): CB 29.000 29.000 29.523 -0.523 RESID 316 (W): H 7.330 7.330 7.506 -0.176 RESID 317 (A): N 125.110 125.110 123.923 1.187 RESID 317 (A): HA 4.320 4.320 4.246 0.074 RESID 317 (A): C 176.730 176.730 175.399 1.331 RESID 317 (A): CA 52.030 52.030 51.271 0.759 RESID 317 (A): CB 19.360 19.360 17.406 1.954 RESID 317 (A): H 7.630 7.630 6.957 0.673 RESID 318 (R): N 120.770 120.770 122.499 -1.729 RESID 318 (R): HA 4.470 4.470 4.681 -0.211 RESID 318 (R): CA 54.120 54.120 53.247 0.873 RESID 318 (R): CB 30.370 30.370 32.243 -1.873 RESID 318 (R): H 7.840 7.840 8.022 -0.182 RESID 319 (P): HA 4.390 4.390 4.363 0.027 RESID 319 (P): C 176.490 176.490 176.339 0.151 RESID 319 (P): CA 63.890 63.890 64.230 -0.340 RESID 319 (P): CB 31.880 31.880 31.825 0.055 RESID 320 (D): N 117.940 117.940 118.822 -0.882 RESID 320 (D): HA 4.530 4.530 4.679 -0.149 RESID 320 (D): C 175.560 175.560 174.774 0.786 RESID 320 (D): CA 54.060 54.060 53.294 0.766 RESID 320 (D): CB 40.490 40.490 40.315 0.175 RESID 320 (D): H 8.320 8.320 8.255 0.065 RESID 321 (Y): N 120.580 120.580 122.131 -1.551 RESID 321 (Y): HA 4.530 4.530 4.085 0.445 RESID 321 (Y): C 174.720 174.720 175.246 -0.526 RESID 321 (Y): CA 58.080 58.080 58.566 -0.486 RESID 321 (Y): CB 39.140 39.140 38.894 0.246 RESID 321 (Y): H 7.840 7.840 7.709 0.131 RESID 322 (N): N 123.950 123.950 125.273 -1.323 RESID 322 (N): HA 4.930 4.930 4.608 0.322 RESID 322 (N): CA 50.810 50.810 51.941 -1.131 RESID 322 (N): CB 39.150 39.150 38.242 0.908 RESID 322 (N): H 8.180 8.180 7.937 0.243 RESID 323 (P): HA 4.490 4.490 4.714 -0.224 RESID 323 (P): CA 61.440 61.440 62.180 -0.740 RESID 323 (P): CB 30.930 30.930 31.164 -0.234 RESID 324 (P): HA 4.400 4.400 4.543 -0.143 RESID 324 (P): C 176.550 176.550 175.356 1.194 RESID 324 (P): CA 62.950 62.950 62.655 0.295 RESID 324 (P): CB 31.990 31.990 33.175 -1.185 RESID 325 (L): N 122.420 122.420 119.177 3.243 RESID 325 (L): HA 4.350 4.350 4.450 -0.100 RESID 325 (L): C 177.030 177.030 175.845 1.185 RESID 325 (L): CA 55.110 55.110 54.668 0.442 RESID 325 (L): CB 42.380 42.380 43.936 -1.556 RESID 325 (L): H 8.250 8.250 8.102 0.148 RESID 326 (L): N 124.270 124.270 122.743 1.527 RESID 326 (L): HA 4.420 4.420 4.123 0.297 RESID 326 (L): C 176.140 176.140 175.764 0.376 RESID 326 (L): CA 55.120 55.120 55.662 -0.542 RESID 326 (L): CB 42.380 42.380 41.754 0.626 RESID 326 (L): H 8.270 8.270 8.243 0.027 N HA C CA CB H RESID 310 (P): ----- -0.085 -0.243 0.383 -0.262 ----- RESID 311 (R): 2.992 0.249 0.490 -0.010 1.956 -0.237 RESID 312 (A): 3.760 -0.092 -0.410 0.632 -1.076 0.172 RESID 313 (M): 0.448 0.182 ----- -0.783 1.030 -0.089 RESID 314 (P): ----- -0.327 1.127 0.645 -0.399 ----- RESID 315 (I): 3.464 -0.520 -0.866 0.889 0.005 -0.097 RESID 316 (W): -0.303 -0.369 0.337 -0.524 -0.523 -0.176 RESID 317 (A): 1.187 0.074 1.331 0.759 1.954 0.673 RESID 318 (R): -1.729 -0.211 ----- 0.873 -1.873 -0.182 RESID 319 (P): ----- 0.027 0.151 -0.340 0.055 ----- RESID 320 (D): -0.882 -0.149 0.786 0.766 0.175 0.065 RESID 321 (Y): -1.551 0.445 -0.526 -0.486 0.246 0.131 RESID 322 (N): -1.323 0.322 ----- -1.131 0.908 0.243 RESID 323 (P): ----- -0.224 ----- -0.740 -0.234 ----- RESID 324 (P): ----- -0.143 1.194 0.295 -1.185 ----- RESID 325 (L): 3.243 -0.100 1.185 0.442 -1.556 0.148 RESID 326 (L): 1.527 0.297 0.376 -0.542 0.626 0.027 DATA CS_STAT_INFO N RMS: 2.193 ppm Count: 13 Average Difference: -0.662 +/- 2.176 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 18 Average Difference: 0.027 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 13 Average Difference: -0.379 +/- 0.730 ppm DATA CS_STAT_INFO CA RMS: 0.661 ppm Count: 18 Average Difference: -0.022 +/- 0.680 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 18 Average Difference: 0.063 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 13 Average Difference: 0.033 +/- 0.401 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 123.561 -1.721 RESID 309 (F): HA 4.940 4.940 4.807 0.133 RESID 309 (F): CA 55.410 55.410 55.793 -0.383 RESID 309 (F): CB 39.170 39.170 39.677 -0.507 RESID 309 (F): H 7.350 7.350 8.243 -0.893 RESID 310 (P): HA 4.460 4.460 4.613 -0.153 RESID 310 (P): C 176.640 176.640 176.612 0.028 RESID 310 (P): CA 63.290 63.290 62.908 0.382 RESID 310 (P): CB 32.130 32.130 32.742 -0.612 RESID 311 (R): N 121.380 121.380 123.804 -2.424 RESID 311 (R): HA 4.290 4.290 4.478 -0.188 RESID 311 (R): C 175.960 175.960 175.382 0.578 RESID 311 (R): CA 56.290 56.290 56.221 0.069 RESID 311 (R): CB 30.860 30.860 29.782 1.078 RESID 311 (R): H 8.300 8.300 8.729 -0.429 RESID 312 (A): N 125.050 125.050 123.800 1.250 RESID 312 (A): HA 4.320 4.320 4.040 0.280 RESID 312 (A): C 177.250 177.250 176.625 0.625 RESID 312 (A): CA 52.290 52.290 52.539 -0.249 RESID 312 (A): CB 19.120 19.120 18.933 0.188 RESID 312 (A): H 8.340 8.340 7.838 0.502 RESID 313 (M): N 121.320 121.320 117.294 4.026 RESID 313 (M): HA 4.660 4.660 4.037 0.623 RESID 313 (M): CA 53.150 53.150 54.823 -1.673 RESID 313 (M): CB 32.670 32.670 30.945 1.725 RESID 313 (M): H 8.220 8.220 8.474 -0.254 RESID 314 (P): HA 4.270 4.270 4.497 -0.227 RESID 314 (P): C 177.160 177.160 175.725 1.435 RESID 314 (P): CA 62.860 62.860 62.054 0.806 RESID 314 (P): CB 31.710 31.710 32.032 -0.322 RESID 315 (I): N 120.310 120.310 115.124 5.186 RESID 315 (I): HA 3.890 3.890 4.258 -0.368 RESID 315 (I): C 176.020 176.020 176.948 -0.928 RESID 315 (I): CA 62.460 62.460 61.538 0.922 RESID 315 (I): CB 38.470 38.470 38.048 0.422 RESID 315 (I): H 8.200 8.200 8.301 -0.101 RESID 316 (W): N 120.420 120.420 119.507 0.913 RESID 316 (W): HA 4.430 4.430 4.801 -0.371 RESID 316 (W): C 175.730 175.730 175.419 0.311 RESID 316 (W): CA 56.480 56.480 56.821 -0.341 RESID 316 (W): CB 29.000 29.000 29.779 -0.779 RESID 316 (W): H 7.330 7.330 7.663 -0.333 RESID 317 (A): N 125.110 125.110 123.262 1.848 RESID 317 (A): HA 4.320 4.320 4.332 -0.012 RESID 317 (A): C 176.730 176.730 175.223 1.507 RESID 317 (A): CA 52.030 52.030 51.517 0.513 RESID 317 (A): CB 19.360 19.360 18.158 1.202 RESID 317 (A): H 7.630 7.630 7.057 0.573 RESID 318 (R): N 120.770 120.770 121.729 -0.959 RESID 318 (R): HA 4.470 4.470 4.717 -0.247 RESID 318 (R): CA 54.120 54.120 53.411 0.709 RESID 318 (R): CB 30.370 30.370 30.936 -0.566 RESID 318 (R): H 7.840 7.840 7.613 0.227 RESID 319 (P): HA 4.390 4.390 4.402 -0.012 RESID 319 (P): C 176.490 176.490 176.491 -0.001 RESID 319 (P): CA 63.890 63.890 64.536 -0.646 RESID 319 (P): CB 31.880 31.880 31.689 0.191 RESID 320 (D): N 117.940 117.940 117.736 0.204 RESID 320 (D): HA 4.530 4.530 4.567 -0.037 RESID 320 (D): C 175.560 175.560 174.824 0.736 RESID 320 (D): CA 54.060 54.060 52.898 1.162 RESID 320 (D): CB 40.490 40.490 39.164 1.326 RESID 320 (D): H 8.320 8.320 8.433 -0.113 RESID 321 (Y): N 120.580 120.580 122.197 -1.617 RESID 321 (Y): HA 4.530 4.530 4.139 0.391 RESID 321 (Y): C 174.720 174.720 175.283 -0.563 RESID 321 (Y): CA 58.080 58.080 58.078 0.002 RESID 321 (Y): CB 39.140 39.140 38.778 0.362 RESID 321 (Y): H 7.840 7.840 7.766 0.074 RESID 322 (N): N 123.950 123.950 125.739 -1.789 RESID 322 (N): HA 4.930 4.930 4.597 0.333 RESID 322 (N): CA 50.810 50.810 52.119 -1.309 RESID 322 (N): CB 39.150 39.150 38.294 0.856 RESID 322 (N): H 8.180 8.180 8.198 -0.018 RESID 323 (P): HA 4.490 4.490 4.574 -0.084 RESID 323 (P): CA 61.440 61.440 61.738 -0.298 RESID 323 (P): CB 30.930 30.930 31.308 -0.378 RESID 324 (P): HA 4.400 4.400 4.400 0.000 RESID 324 (P): C 176.550 176.550 176.430 0.120 RESID 324 (P): CA 62.950 62.950 62.184 0.765 RESID 324 (P): CB 31.990 31.990 32.576 -0.586 RESID 325 (L): N 122.420 122.420 119.260 3.160 RESID 325 (L): HA 4.350 4.350 3.967 0.383 RESID 325 (L): C 177.030 177.030 177.562 -0.532 RESID 325 (L): CA 55.110 55.110 54.982 0.128 RESID 325 (L): CB 42.380 42.380 41.858 0.522 RESID 325 (L): H 8.250 8.250 8.411 -0.161 RESID 326 (L): N 124.270 124.270 116.404 7.866 RESID 326 (L): HA 4.420 4.420 3.850 0.570 RESID 326 (L): C 176.140 176.140 176.546 -0.406 RESID 326 (L): CA 55.120 55.120 56.820 -1.700 RESID 326 (L): CB 42.380 42.380 41.486 0.894 RESID 326 (L): H 8.270 8.270 8.435 -0.166 N HA C CA CB H RESID 310 (P): ----- -0.153 0.028 0.382 -0.612 ----- RESID 311 (R): -2.424 -0.188 0.578 0.069 1.078 -0.429 RESID 312 (A): 1.250 0.280 0.625 -0.249 0.188 0.502 RESID 313 (M): 4.026 0.623 ----- -1.673 1.725 -0.254 RESID 314 (P): ----- -0.227 1.435 0.806 -0.322 ----- RESID 315 (I): 5.186 -0.368 -0.928 0.922 0.422 -0.101 RESID 316 (W): 0.913 -0.371 0.311 -0.341 -0.779 -0.333 RESID 317 (A): 1.848 -0.012 1.507 0.513 1.202 0.573 RESID 318 (R): -0.959 -0.247 ----- 0.709 -0.566 0.227 RESID 319 (P): ----- -0.012 -0.001 -0.646 0.191 ----- RESID 320 (D): 0.204 -0.037 0.736 1.162 1.326 -0.113 RESID 321 (Y): -1.617 0.391 -0.563 0.002 0.362 0.074 RESID 322 (N): -1.789 0.333 ----- -1.309 0.856 -0.018 RESID 323 (P): ----- -0.084 ----- -0.298 -0.378 ----- RESID 324 (P): ----- 0.000 0.120 0.765 -0.586 ----- RESID 325 (L): 3.160 0.383 -0.532 0.128 0.522 -0.161 RESID 326 (L): 7.866 0.570 -0.406 -1.700 0.894 -0.166 DATA CS_STAT_INFO N RMS: 3.239 ppm Count: 13 Average Difference: -1.226 +/- 3.120 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 18 Average Difference: -0.056 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.751 ppm Count: 13 Average Difference: -0.224 +/- 0.746 ppm DATA CS_STAT_INFO CA RMS: 0.837 ppm Count: 18 Average Difference: 0.063 +/- 0.858 ppm DATA CS_STAT_INFO CB RMS: 0.805 ppm Count: 18 Average Difference: -0.279 +/- 0.777 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 13 Average Difference: 0.084 +/- 0.385 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 124.460 -2.620 RESID 309 (F): HA 4.940 4.940 4.911 0.029 RESID 309 (F): CA 55.410 55.410 55.595 -0.185 RESID 309 (F): CB 39.170 39.170 40.203 -1.033 RESID 309 (F): H 7.350 7.350 8.043 -0.693 RESID 310 (P): HA 4.460 4.460 4.521 -0.061 RESID 310 (P): C 176.640 176.640 176.568 0.072 RESID 310 (P): CA 63.290 63.290 62.880 0.410 RESID 310 (P): CB 32.130 32.130 32.273 -0.143 RESID 311 (R): N 121.380 121.380 118.577 2.803 RESID 311 (R): HA 4.290 4.290 3.936 0.354 RESID 311 (R): C 175.960 175.960 176.045 -0.085 RESID 311 (R): CA 56.290 56.290 56.572 -0.282 RESID 311 (R): CB 30.860 30.860 29.142 1.718 RESID 311 (R): H 8.300 8.300 8.946 -0.646 RESID 312 (A): N 125.050 125.050 119.882 5.168 RESID 312 (A): HA 4.320 4.320 3.985 0.335 RESID 312 (A): C 177.250 177.250 176.011 1.239 RESID 312 (A): CA 52.290 52.290 52.888 -0.598 RESID 312 (A): CB 19.120 19.120 18.761 0.359 RESID 312 (A): H 8.340 8.340 7.911 0.429 RESID 313 (M): N 121.320 121.320 116.432 4.888 RESID 313 (M): HA 4.660 4.660 3.982 0.678 RESID 313 (M): CA 53.150 53.150 55.372 -2.222 RESID 313 (M): CB 32.670 32.670 32.559 0.111 RESID 313 (M): H 8.220 8.220 8.304 -0.084 RESID 314 (P): HA 4.270 4.270 4.073 0.197 RESID 314 (P): C 177.160 177.160 174.787 2.373 RESID 314 (P): CA 62.860 62.860 61.884 0.976 RESID 314 (P): CB 31.710 31.710 31.801 -0.091 RESID 315 (I): N 120.310 120.310 117.171 3.139 RESID 315 (I): HA 3.890 3.890 4.182 -0.292 RESID 315 (I): C 176.020 176.020 176.305 -0.285 RESID 315 (I): CA 62.460 62.460 61.792 0.668 RESID 315 (I): CB 38.470 38.470 39.132 -0.662 RESID 315 (I): H 8.200 8.200 8.004 0.196 RESID 316 (W): N 120.420 120.420 118.251 2.169 RESID 316 (W): HA 4.430 4.430 4.239 0.191 RESID 316 (W): C 175.730 175.730 175.742 -0.012 RESID 316 (W): CA 56.480 56.480 57.365 -0.885 RESID 316 (W): CB 29.000 29.000 28.570 0.430 RESID 316 (W): H 7.330 7.330 7.625 -0.295 RESID 317 (A): N 125.110 125.110 123.968 1.142 RESID 317 (A): HA 4.320 4.320 4.119 0.201 RESID 317 (A): C 176.730 176.730 175.312 1.418 RESID 317 (A): CA 52.030 52.030 50.832 1.198 RESID 317 (A): CB 19.360 19.360 16.256 3.104 RESID 317 (A): H 7.630 7.630 6.589 1.041 RESID 318 (R): N 120.770 120.770 121.880 -1.110 RESID 318 (R): HA 4.470 4.470 4.576 -0.106 RESID 318 (R): CA 54.120 54.120 52.874 1.246 RESID 318 (R): CB 30.370 30.370 32.561 -2.191 RESID 318 (R): H 7.840 7.840 7.245 0.595 RESID 319 (P): HA 4.390 4.390 4.382 0.008 RESID 319 (P): C 176.490 176.490 176.494 -0.004 RESID 319 (P): CA 63.890 63.890 64.747 -0.857 RESID 319 (P): CB 31.880 31.880 31.982 -0.102 RESID 320 (D): N 117.940 117.940 118.022 -0.082 RESID 320 (D): HA 4.530 4.530 4.708 -0.178 RESID 320 (D): C 175.560 175.560 174.738 0.822 RESID 320 (D): CA 54.060 54.060 53.297 0.763 RESID 320 (D): CB 40.490 40.490 40.362 0.128 RESID 320 (D): H 8.320 8.320 8.239 0.081 RESID 321 (Y): N 120.580 120.580 121.101 -0.521 RESID 321 (Y): HA 4.530 4.530 4.265 0.265 RESID 321 (Y): C 174.720 174.720 175.222 -0.502 RESID 321 (Y): CA 58.080 58.080 58.660 -0.580 RESID 321 (Y): CB 39.140 39.140 38.654 0.486 RESID 321 (Y): H 7.840 7.840 7.473 0.367 RESID 322 (N): N 123.950 123.950 125.122 -1.172 RESID 322 (N): HA 4.930 4.930 4.692 0.238 RESID 322 (N): CA 50.810 50.810 51.624 -0.814 RESID 322 (N): CB 39.150 39.150 38.210 0.940 RESID 322 (N): H 8.180 8.180 8.332 -0.152 RESID 323 (P): HA 4.490 4.490 4.489 0.001 RESID 323 (P): CA 61.440 61.440 61.475 -0.035 RESID 323 (P): CB 30.930 30.930 31.249 -0.319 RESID 324 (P): HA 4.400 4.400 4.547 -0.147 RESID 324 (P): C 176.550 176.550 176.637 -0.087 RESID 324 (P): CA 62.950 62.950 62.512 0.438 RESID 324 (P): CB 31.990 31.990 32.602 -0.612 RESID 325 (L): N 122.420 122.420 117.616 4.804 RESID 325 (L): HA 4.350 4.350 4.684 -0.334 RESID 325 (L): C 177.030 177.030 177.220 -0.190 RESID 325 (L): CA 55.110 55.110 54.334 0.776 RESID 325 (L): CB 42.380 42.380 42.355 0.025 RESID 325 (L): H 8.250 8.250 8.078 0.172 RESID 326 (L): N 124.270 124.270 122.468 1.802 RESID 326 (L): HA 4.420 4.420 4.323 0.097 RESID 326 (L): C 176.140 176.140 176.969 -0.829 RESID 326 (L): CA 55.120 55.120 55.478 -0.358 RESID 326 (L): CB 42.380 42.380 40.656 1.724 RESID 326 (L): H 8.270 8.270 8.195 0.075 N HA C CA CB H RESID 310 (P): ----- -0.061 0.072 0.410 -0.143 ----- RESID 311 (R): 2.803 0.354 -0.085 -0.282 1.718 -0.646 RESID 312 (A): 5.168 0.335 1.239 -0.598 0.359 0.429 RESID 313 (M): 4.888 0.678 ----- -2.222 0.111 -0.084 RESID 314 (P): ----- 0.197 2.373 0.976 -0.091 ----- RESID 315 (I): 3.139 -0.292 -0.285 0.668 -0.662 0.196 RESID 316 (W): 2.169 0.191 -0.012 -0.885 0.430 -0.295 RESID 317 (A): 1.142 0.201 1.418 1.198 3.104 1.041 RESID 318 (R): -1.110 -0.106 ----- 1.246 -2.191 0.595 RESID 319 (P): ----- 0.008 -0.004 -0.857 -0.102 ----- RESID 320 (D): -0.082 -0.178 0.822 0.763 0.128 0.081 RESID 321 (Y): -0.521 0.265 -0.502 -0.580 0.486 0.367 RESID 322 (N): -1.172 0.238 ----- -0.814 0.940 -0.152 RESID 323 (P): ----- 0.001 ----- -0.035 -0.319 ----- RESID 324 (P): ----- -0.147 -0.087 0.438 -0.612 ----- RESID 325 (L): 4.804 -0.334 -0.190 0.776 0.025 0.172 RESID 326 (L): 1.802 0.097 -0.829 -0.358 1.724 0.075 DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 13 Average Difference: -1.570 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 18 Average Difference: -0.082 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 13 Average Difference: -0.302 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 18 Average Difference: 0.019 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 18 Average Difference: -0.215 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 13 Average Difference: -0.084 +/- 0.480 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 309 (F): N 121.840 121.840 124.617 -2.777 RESID 309 (F): HA 4.940 4.940 4.907 0.033 RESID 309 (F): CA 55.410 55.410 55.954 -0.544 RESID 309 (F): CB 39.170 39.170 39.963 -0.793 RESID 309 (F): H 7.350 7.350 8.474 -1.124 RESID 310 (P): HA 4.460 4.460 4.635 -0.175 RESID 310 (P): C 176.640 176.640 175.881 0.759 RESID 310 (P): CA 63.290 63.290 62.255 1.035 RESID 310 (P): CB 32.130 32.130 32.714 -0.584 RESID 311 (R): N 121.380 121.380 119.679 1.701 RESID 311 (R): HA 4.290 4.290 4.371 -0.081 RESID 311 (R): C 175.960 175.960 175.104 0.856 RESID 311 (R): CA 56.290 56.290 55.709 0.581 RESID 311 (R): CB 30.860 30.860 30.343 0.517 RESID 311 (R): H 8.300 8.300 8.284 0.016 RESID 312 (A): N 125.050 125.050 121.989 3.061 RESID 312 (A): HA 4.320 4.320 4.082 0.238 RESID 312 (A): C 177.250 177.250 176.391 0.859 RESID 312 (A): CA 52.290 52.290 52.810 -0.520 RESID 312 (A): CB 19.120 19.120 18.049 1.071 RESID 312 (A): H 8.340 8.340 7.767 0.573 RESID 313 (M): N 121.320 121.320 118.161 3.159 RESID 313 (M): HA 4.660 4.660 4.779 -0.119 RESID 313 (M): CA 53.150 53.150 53.676 -0.526 RESID 313 (M): CB 32.670 32.670 32.454 0.216 RESID 313 (M): H 8.220 8.220 7.945 0.275 RESID 314 (P): HA 4.270 4.270 4.581 -0.311 RESID 314 (P): C 177.160 177.160 175.987 1.173 RESID 314 (P): CA 62.860 62.860 62.379 0.481 RESID 314 (P): CB 31.710 31.710 32.383 -0.673 RESID 315 (I): N 120.310 120.310 117.134 3.176 RESID 315 (I): HA 3.890 3.890 4.323 -0.433 RESID 315 (I): C 176.020 176.020 177.556 -1.536 RESID 315 (I): CA 62.460 62.460 62.191 0.269 RESID 315 (I): CB 38.470 38.470 38.282 0.188 RESID 315 (I): H 8.200 8.200 8.266 -0.066 RESID 316 (W): N 120.420 120.420 120.735 -0.315 RESID 316 (W): HA 4.430 4.430 4.436 -0.006 RESID 316 (W): C 175.730 175.730 175.408 0.322 RESID 316 (W): CA 56.480 56.480 57.903 -1.423 RESID 316 (W): CB 29.000 29.000 28.611 0.389 RESID 316 (W): H 7.330 7.330 7.963 -0.633 RESID 317 (A): N 125.110 125.110 123.663 1.447 RESID 317 (A): HA 4.320 4.320 4.209 0.111 RESID 317 (A): C 176.730 176.730 175.481 1.249 RESID 317 (A): CA 52.030 52.030 50.839 1.191 RESID 317 (A): CB 19.360 19.360 17.152 2.208 RESID 317 (A): H 7.630 7.630 6.792 0.838 RESID 318 (R): N 120.770 120.770 122.665 -1.895 RESID 318 (R): HA 4.470 4.470 4.709 -0.239 RESID 318 (R): CA 54.120 54.120 53.455 0.665 RESID 318 (R): CB 30.370 30.370 31.608 -1.238 RESID 318 (R): H 7.840 7.840 7.887 -0.047 RESID 319 (P): HA 4.390 4.390 4.434 -0.044 RESID 319 (P): C 176.490 176.490 176.550 -0.060 RESID 319 (P): CA 63.890 63.890 64.560 -0.670 RESID 319 (P): CB 31.880 31.880 31.890 -0.010 RESID 320 (D): N 117.940 117.940 118.093 -0.153 RESID 320 (D): HA 4.530 4.530 4.760 -0.230 RESID 320 (D): C 175.560 175.560 174.692 0.868 RESID 320 (D): CA 54.060 54.060 53.196 0.864 RESID 320 (D): CB 40.490 40.490 40.231 0.259 RESID 320 (D): H 8.320 8.320 8.239 0.081 RESID 321 (Y): N 120.580 120.580 122.749 -2.169 RESID 321 (Y): HA 4.530 4.530 4.127 0.403 RESID 321 (Y): C 174.720 174.720 175.256 -0.536 RESID 321 (Y): CA 58.080 58.080 58.757 -0.677 RESID 321 (Y): CB 39.140 39.140 38.892 0.248 RESID 321 (Y): H 7.840 7.840 7.805 0.035 RESID 322 (N): N 123.950 123.950 125.131 -1.181 RESID 322 (N): HA 4.930 4.930 4.642 0.288 RESID 322 (N): CA 50.810 50.810 51.657 -0.847 RESID 322 (N): CB 39.150 39.150 38.824 0.326 RESID 322 (N): H 8.180 8.180 7.997 0.183 RESID 323 (P): HA 4.490 4.490 4.564 -0.074 RESID 323 (P): CA 61.440 61.440 62.010 -0.570 RESID 323 (P): CB 30.930 30.930 31.086 -0.156 RESID 324 (P): HA 4.400 4.400 4.393 0.007 RESID 324 (P): C 176.550 176.550 176.643 -0.093 RESID 324 (P): CA 62.950 62.950 62.032 0.918 RESID 324 (P): CB 31.990 31.990 32.611 -0.622 RESID 325 (L): N 122.420 122.420 120.620 1.800 RESID 325 (L): HA 4.350 4.350 4.343 0.007 RESID 325 (L): C 177.030 177.030 176.946 0.084 RESID 325 (L): CA 55.110 55.110 55.133 -0.023 RESID 325 (L): CB 42.380 42.380 42.268 0.112 RESID 325 (L): H 8.250 8.250 8.299 -0.049 RESID 326 (L): N 124.270 124.270 124.307 -0.037 RESID 326 (L): HA 4.420 4.420 4.518 -0.098 RESID 326 (L): C 176.140 176.140 176.639 -0.499 RESID 326 (L): CA 55.120 55.120 54.651 0.469 RESID 326 (L): CB 42.380 42.380 42.754 -0.374 RESID 326 (L): H 8.270 8.270 8.156 0.114 N HA C CA CB H RESID 310 (P): ----- -0.175 0.759 1.035 -0.584 ----- RESID 311 (R): 1.701 -0.081 0.856 0.581 0.517 0.016 RESID 312 (A): 3.061 0.238 0.859 -0.520 1.071 0.573 RESID 313 (M): 3.159 -0.119 ----- -0.526 0.216 0.275 RESID 314 (P): ----- -0.311 1.173 0.481 -0.673 ----- RESID 315 (I): 3.176 -0.433 -1.536 0.269 0.188 -0.066 RESID 316 (W): -0.315 -0.006 0.322 -1.423 0.389 -0.633 RESID 317 (A): 1.447 0.111 1.249 1.191 2.208 0.838 RESID 318 (R): -1.895 -0.239 ----- 0.665 -1.238 -0.047 RESID 319 (P): ----- -0.044 -0.060 -0.670 -0.010 ----- RESID 320 (D): -0.153 -0.230 0.868 0.864 0.259 0.081 RESID 321 (Y): -2.169 0.403 -0.536 -0.677 0.248 0.035 RESID 322 (N): -1.181 0.288 ----- -0.847 0.326 0.183 RESID 323 (P): ----- -0.074 ----- -0.570 -0.156 ----- RESID 324 (P): ----- 0.007 -0.093 0.918 -0.622 ----- RESID 325 (L): 1.800 0.007 0.084 -0.023 0.112 -0.049 RESID 326 (L): -0.037 -0.098 -0.499 0.469 -0.374 0.114 DATA CS_STAT_INFO N RMS: 2.060 ppm Count: 13 Average Difference: -0.447 +/- 2.093 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 18 Average Difference: 0.040 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 13 Average Difference: -0.265 +/- 0.808 ppm DATA CS_STAT_INFO CA RMS: 0.753 ppm Count: 18 Average Difference: -0.037 +/- 0.774 ppm DATA CS_STAT_INFO CB RMS: 0.756 ppm Count: 18 Average Difference: -0.060 +/- 0.775 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 13 Average Difference: -0.015 +/- 0.486 ppm