For BMRB entry 25807: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.728 -0.128 RESID 3 (Y): CB 43.590 43.590 42.400 1.190 RESID 4 (K): CB 36.180 36.180 36.716 -0.536 RESID 5 (L): CB 42.520 42.520 45.214 -2.694 RESID 6 (V): CB 32.840 32.840 33.251 -0.411 RESID 7 (I): CB 39.250 39.250 39.019 0.231 RESID 8 (N): CB 37.790 37.790 38.663 -0.873 RESID 10 (K): CB 32.620 32.620 32.921 -0.301 RESID 11 (T): CB 69.870 69.870 70.061 -0.191 RESID 12 (L): CB 43.370 43.370 44.269 -0.899 RESID 13 (K): CB 34.740 34.740 35.211 -0.470 RESID 15 (E): CB 34.000 34.000 34.162 -0.162 RESID 16 (T): CB 69.520 69.520 71.102 -1.582 RESID 17 (T): CB 73.330 73.330 72.299 1.032 RESID 18 (T): CB 69.990 69.990 70.652 -0.662 RESID 19 (K): CB 33.690 33.690 33.562 0.128 RESID 20 (A): CB 23.790 23.790 21.419 2.371 RESID 21 (V): CB 32.040 32.040 31.874 0.166 RESID 22 (D): CB 42.380 42.380 42.083 0.298 RESID 23 (A): CB 17.610 17.610 18.788 -1.178 RESID 24 (E): CB 29.050 29.050 28.989 0.061 RESID 25 (T): CB 67.890 67.890 68.199 -0.309 RESID 26 (A): CB 17.550 17.550 17.612 -0.062 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.022 -0.622 RESID 30 (F): CB 37.630 37.630 38.315 -0.684 RESID 31 (K): CB 31.570 31.570 31.872 -0.302 RESID 32 (Q): CB 28.250 28.250 28.434 -0.184 RESID 33 (Y): CB 38.600 38.600 38.452 0.148 RESID 34 (A): CB 17.860 17.860 18.261 -0.401 RESID 35 (N): CB 38.780 38.780 38.227 0.553 RESID 36 (D): CB 40.030 40.030 40.385 -0.355 RESID 37 (N): CB 40.100 40.100 39.589 0.511 RESID 39 (V): CB 33.390 33.390 33.616 -0.226 RESID 40 (D): CB 42.990 42.990 44.113 -1.123 RESID 42 (V): CB 33.570 33.570 33.116 0.454 RESID 43 (W): CB 30.270 30.270 32.115 -1.845 RESID 44 (T): CB 72.370 72.370 71.805 0.565 RESID 45 (Y): CB 41.580 41.580 41.898 -0.317 RESID 46 (D): CB 43.140 43.140 42.653 0.487 RESID 47 (D): CB 42.180 42.180 40.939 1.241 RESID 48 (A): CB 18.300 18.300 19.007 -0.707 RESID 49 (T): CB 70.190 70.190 70.079 0.111 RESID 50 (K): CB 29.360 29.360 29.699 -0.339 RESID 51 (T): CB 72.110 72.110 70.917 1.193 RESID 52 (F): CB 42.640 42.640 41.950 0.690 RESID 53 (T): CB 70.990 70.990 71.480 -0.490 RESID 54 (V): CB 32.450 32.450 33.798 -1.348 RESID 55 (T): CB 70.810 70.810 70.216 0.594 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.190 ----- RESID 4 (K): ----- ----- ----- ----- -0.536 ----- RESID 5 (L): ----- ----- ----- ----- -2.694 ----- RESID 6 (V): ----- ----- ----- ----- -0.411 ----- RESID 7 (I): ----- ----- ----- ----- 0.231 ----- RESID 8 (N): ----- ----- ----- ----- -0.873 ----- RESID 10 (K): ----- ----- ----- ----- -0.301 ----- RESID 11 (T): ----- ----- ----- ----- -0.191 ----- RESID 12 (L): ----- ----- ----- ----- -0.899 ----- RESID 13 (K): ----- ----- ----- ----- -0.470 ----- RESID 15 (E): ----- ----- ----- ----- -0.162 ----- RESID 16 (T): ----- ----- ----- ----- -1.582 ----- RESID 17 (T): ----- ----- ----- ----- 1.032 ----- RESID 18 (T): ----- ----- ----- ----- -0.662 ----- RESID 19 (K): ----- ----- ----- ----- 0.128 ----- RESID 20 (A): ----- ----- ----- ----- 2.371 ----- RESID 21 (V): ----- ----- ----- ----- 0.166 ----- RESID 22 (D): ----- ----- ----- ----- 0.298 ----- RESID 23 (A): ----- ----- ----- ----- -1.178 ----- RESID 24 (E): ----- ----- ----- ----- 0.061 ----- RESID 25 (T): ----- ----- ----- ----- -0.309 ----- RESID 26 (A): ----- ----- ----- ----- -0.062 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.622 ----- RESID 30 (F): ----- ----- ----- ----- -0.684 ----- RESID 31 (K): ----- ----- ----- ----- -0.302 ----- RESID 32 (Q): ----- ----- ----- ----- -0.184 ----- RESID 33 (Y): ----- ----- ----- ----- 0.148 ----- RESID 34 (A): ----- ----- ----- ----- -0.401 ----- RESID 35 (N): ----- ----- ----- ----- 0.553 ----- RESID 36 (D): ----- ----- ----- ----- -0.355 ----- RESID 37 (N): ----- ----- ----- ----- 0.511 ----- RESID 39 (V): ----- ----- ----- ----- -0.226 ----- RESID 40 (D): ----- ----- ----- ----- -1.123 ----- RESID 42 (V): ----- ----- ----- ----- 0.454 ----- RESID 43 (W): ----- ----- ----- ----- -1.845 ----- RESID 44 (T): ----- ----- ----- ----- 0.565 ----- RESID 45 (Y): ----- ----- ----- ----- -0.317 ----- RESID 46 (D): ----- ----- ----- ----- 0.487 ----- RESID 47 (D): ----- ----- ----- ----- 1.241 ----- RESID 48 (A): ----- ----- ----- ----- -0.707 ----- RESID 49 (T): ----- ----- ----- ----- 0.111 ----- RESID 50 (K): ----- ----- ----- ----- -0.339 ----- RESID 51 (T): ----- ----- ----- ----- 1.193 ----- RESID 52 (F): ----- ----- ----- ----- 0.690 ----- RESID 53 (T): ----- ----- ----- ----- -0.490 ----- RESID 54 (V): ----- ----- ----- ----- -1.348 ----- RESID 55 (T): ----- ----- ----- ----- 0.594 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 50 Average Difference: 0.142 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.436 0.164 RESID 3 (Y): CB 43.590 43.590 42.277 1.313 RESID 4 (K): CB 36.180 36.180 36.563 -0.383 RESID 5 (L): CB 42.520 42.520 45.153 -2.633 RESID 6 (V): CB 32.840 32.840 33.258 -0.418 RESID 7 (I): CB 39.250 39.250 38.910 0.341 RESID 8 (N): CB 37.790 37.790 37.569 0.221 RESID 10 (K): CB 32.620 32.620 32.683 -0.063 RESID 11 (T): CB 69.870 69.870 69.431 0.439 RESID 12 (L): CB 43.370 43.370 44.230 -0.860 RESID 13 (K): CB 34.740 34.740 35.260 -0.520 RESID 15 (E): CB 34.000 34.000 34.145 -0.145 RESID 16 (T): CB 69.520 69.520 71.081 -1.560 RESID 17 (T): CB 73.330 73.330 72.275 1.055 RESID 18 (T): CB 69.990 69.990 70.641 -0.651 RESID 19 (K): CB 33.690 33.690 33.561 0.129 RESID 20 (A): CB 23.790 23.790 21.417 2.373 RESID 21 (V): CB 32.040 32.040 31.869 0.171 RESID 22 (D): CB 42.380 42.380 42.080 0.300 RESID 23 (A): CB 17.610 17.610 18.793 -1.183 RESID 24 (E): CB 29.050 29.050 28.990 0.060 RESID 25 (T): CB 67.890 67.890 68.200 -0.310 RESID 26 (A): CB 17.550 17.550 17.612 -0.062 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.238 -0.838 RESID 30 (F): CB 37.630 37.630 38.378 -0.748 RESID 31 (K): CB 31.570 31.570 31.970 -0.400 RESID 32 (Q): CB 28.250 28.250 28.682 -0.432 RESID 33 (Y): CB 38.600 38.600 38.424 0.176 RESID 34 (A): CB 17.860 17.860 18.366 -0.505 RESID 35 (N): CB 38.780 38.780 38.000 0.780 RESID 36 (D): CB 40.030 40.030 40.299 -0.269 RESID 37 (N): CB 40.100 40.100 39.658 0.442 RESID 39 (V): CB 33.390 33.390 33.620 -0.230 RESID 40 (D): CB 42.990 42.990 43.629 -0.639 RESID 42 (V): CB 33.570 33.570 33.312 0.258 RESID 43 (W): CB 30.270 30.270 32.107 -1.837 RESID 44 (T): CB 72.370 72.370 71.804 0.566 RESID 45 (Y): CB 41.580 41.580 41.868 -0.288 RESID 46 (D): CB 43.140 43.140 42.816 0.324 RESID 47 (D): CB 42.180 42.180 40.891 1.289 RESID 48 (A): CB 18.300 18.300 18.915 -0.615 RESID 49 (T): CB 70.190 70.190 70.141 0.049 RESID 50 (K): CB 29.360 29.360 29.683 -0.323 RESID 51 (T): CB 72.110 72.110 70.919 1.191 RESID 52 (F): CB 42.640 42.640 41.949 0.691 RESID 53 (T): CB 70.990 70.990 71.482 -0.492 RESID 54 (V): CB 32.450 32.450 33.802 -1.352 RESID 55 (T): CB 70.810 70.810 70.130 0.680 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.313 ----- RESID 4 (K): ----- ----- ----- ----- -0.383 ----- RESID 5 (L): ----- ----- ----- ----- -2.633 ----- RESID 6 (V): ----- ----- ----- ----- -0.418 ----- RESID 7 (I): ----- ----- ----- ----- 0.341 ----- RESID 8 (N): ----- ----- ----- ----- 0.221 ----- RESID 10 (K): ----- ----- ----- ----- -0.063 ----- RESID 11 (T): ----- ----- ----- ----- 0.439 ----- RESID 12 (L): ----- ----- ----- ----- -0.860 ----- RESID 13 (K): ----- ----- ----- ----- -0.520 ----- RESID 15 (E): ----- ----- ----- ----- -0.145 ----- RESID 16 (T): ----- ----- ----- ----- -1.560 ----- RESID 17 (T): ----- ----- ----- ----- 1.055 ----- RESID 18 (T): ----- ----- ----- ----- -0.651 ----- RESID 19 (K): ----- ----- ----- ----- 0.129 ----- RESID 20 (A): ----- ----- ----- ----- 2.373 ----- RESID 21 (V): ----- ----- ----- ----- 0.171 ----- RESID 22 (D): ----- ----- ----- ----- 0.300 ----- RESID 23 (A): ----- ----- ----- ----- -1.183 ----- RESID 24 (E): ----- ----- ----- ----- 0.060 ----- RESID 25 (T): ----- ----- ----- ----- -0.310 ----- RESID 26 (A): ----- ----- ----- ----- -0.062 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.838 ----- RESID 30 (F): ----- ----- ----- ----- -0.748 ----- RESID 31 (K): ----- ----- ----- ----- -0.400 ----- RESID 32 (Q): ----- ----- ----- ----- -0.432 ----- RESID 33 (Y): ----- ----- ----- ----- 0.176 ----- RESID 34 (A): ----- ----- ----- ----- -0.505 ----- RESID 35 (N): ----- ----- ----- ----- 0.780 ----- RESID 36 (D): ----- ----- ----- ----- -0.269 ----- RESID 37 (N): ----- ----- ----- ----- 0.442 ----- RESID 39 (V): ----- ----- ----- ----- -0.230 ----- RESID 40 (D): ----- ----- ----- ----- -0.639 ----- RESID 42 (V): ----- ----- ----- ----- 0.258 ----- RESID 43 (W): ----- ----- ----- ----- -1.837 ----- RESID 44 (T): ----- ----- ----- ----- 0.566 ----- RESID 45 (Y): ----- ----- ----- ----- -0.288 ----- RESID 46 (D): ----- ----- ----- ----- 0.324 ----- RESID 47 (D): ----- ----- ----- ----- 1.289 ----- RESID 48 (A): ----- ----- ----- ----- -0.615 ----- RESID 49 (T): ----- ----- ----- ----- 0.049 ----- RESID 50 (K): ----- ----- ----- ----- -0.323 ----- RESID 51 (T): ----- ----- ----- ----- 1.191 ----- RESID 52 (F): ----- ----- ----- ----- 0.691 ----- RESID 53 (T): ----- ----- ----- ----- -0.492 ----- RESID 54 (V): ----- ----- ----- ----- -1.352 ----- RESID 55 (T): ----- ----- ----- ----- 0.680 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 50 Average Difference: 0.090 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.729 -0.129 RESID 3 (Y): CB 43.590 43.590 42.417 1.173 RESID 4 (K): CB 36.180 36.180 36.724 -0.544 RESID 5 (L): CB 42.520 42.520 45.217 -2.697 RESID 6 (V): CB 32.840 32.840 33.251 -0.411 RESID 7 (I): CB 39.250 39.250 39.018 0.232 RESID 8 (N): CB 37.790 37.790 39.167 -1.377 RESID 10 (K): CB 32.620 32.620 32.570 0.050 RESID 11 (T): CB 69.870 69.870 69.778 0.092 RESID 12 (L): CB 43.370 43.370 44.125 -0.755 RESID 13 (K): CB 34.740 34.740 35.248 -0.508 RESID 15 (E): CB 34.000 34.000 34.430 -0.430 RESID 16 (T): CB 69.520 69.520 71.486 -1.966 RESID 17 (T): CB 73.330 73.330 70.746 2.584 RESID 18 (T): CB 69.990 69.990 70.271 -0.281 RESID 19 (K): CB 33.690 33.690 33.567 0.123 RESID 20 (A): CB 23.790 23.790 21.441 2.349 RESID 21 (V): CB 32.040 32.040 32.084 -0.044 RESID 22 (D): CB 42.380 42.380 41.863 0.517 RESID 23 (A): CB 17.610 17.610 18.792 -1.182 RESID 24 (E): CB 29.050 29.050 28.990 0.060 RESID 25 (T): CB 67.890 67.890 68.198 -0.309 RESID 26 (A): CB 17.550 17.550 17.611 -0.061 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.097 0.312 RESID 29 (A): CB 17.400 17.400 18.022 -0.622 RESID 30 (F): CB 37.630 37.630 38.255 -0.625 RESID 31 (K): CB 31.570 31.570 31.902 -0.332 RESID 32 (Q): CB 28.250 28.250 28.159 0.091 RESID 33 (Y): CB 38.600 38.600 38.430 0.170 RESID 34 (A): CB 17.860 17.860 18.264 -0.404 RESID 35 (N): CB 38.780 38.780 38.498 0.282 RESID 36 (D): CB 40.030 40.030 40.360 -0.330 RESID 37 (N): CB 40.100 40.100 39.660 0.440 RESID 39 (V): CB 33.390 33.390 33.600 -0.210 RESID 40 (D): CB 42.990 42.990 43.626 -0.636 RESID 42 (V): CB 33.570 33.570 33.130 0.440 RESID 43 (W): CB 30.270 30.270 32.114 -1.844 RESID 44 (T): CB 72.370 72.370 71.806 0.564 RESID 45 (Y): CB 41.580 41.580 41.905 -0.325 RESID 46 (D): CB 43.140 43.140 42.577 0.563 RESID 47 (D): CB 42.180 42.180 40.924 1.256 RESID 48 (A): CB 18.300 18.300 19.015 -0.715 RESID 49 (T): CB 70.190 70.190 70.078 0.112 RESID 50 (K): CB 29.360 29.360 29.701 -0.341 RESID 51 (T): CB 72.110 72.110 70.916 1.194 RESID 52 (F): CB 42.640 42.640 41.946 0.694 RESID 53 (T): CB 70.990 70.990 71.480 -0.490 RESID 54 (V): CB 32.450 32.450 33.795 -1.345 RESID 55 (T): CB 70.810 70.810 70.122 0.688 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.173 ----- RESID 4 (K): ----- ----- ----- ----- -0.544 ----- RESID 5 (L): ----- ----- ----- ----- -2.697 ----- RESID 6 (V): ----- ----- ----- ----- -0.411 ----- RESID 7 (I): ----- ----- ----- ----- 0.232 ----- RESID 8 (N): ----- ----- ----- ----- -1.377 ----- RESID 10 (K): ----- ----- ----- ----- 0.050 ----- RESID 11 (T): ----- ----- ----- ----- 0.092 ----- RESID 12 (L): ----- ----- ----- ----- -0.755 ----- RESID 13 (K): ----- ----- ----- ----- -0.508 ----- RESID 15 (E): ----- ----- ----- ----- -0.430 ----- RESID 16 (T): ----- ----- ----- ----- -1.966 ----- RESID 17 (T): ----- ----- ----- ----- 2.584 ----- RESID 18 (T): ----- ----- ----- ----- -0.281 ----- RESID 19 (K): ----- ----- ----- ----- 0.123 ----- RESID 20 (A): ----- ----- ----- ----- 2.349 ----- RESID 21 (V): ----- ----- ----- ----- -0.044 ----- RESID 22 (D): ----- ----- ----- ----- 0.517 ----- RESID 23 (A): ----- ----- ----- ----- -1.182 ----- RESID 24 (E): ----- ----- ----- ----- 0.060 ----- RESID 25 (T): ----- ----- ----- ----- -0.309 ----- RESID 26 (A): ----- ----- ----- ----- -0.061 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.312 ----- RESID 29 (A): ----- ----- ----- ----- -0.622 ----- RESID 30 (F): ----- ----- ----- ----- -0.625 ----- RESID 31 (K): ----- ----- ----- ----- -0.332 ----- RESID 32 (Q): ----- ----- ----- ----- 0.091 ----- RESID 33 (Y): ----- ----- ----- ----- 0.170 ----- RESID 34 (A): ----- ----- ----- ----- -0.404 ----- RESID 35 (N): ----- ----- ----- ----- 0.282 ----- RESID 36 (D): ----- ----- ----- ----- -0.330 ----- RESID 37 (N): ----- ----- ----- ----- 0.440 ----- RESID 39 (V): ----- ----- ----- ----- -0.210 ----- RESID 40 (D): ----- ----- ----- ----- -0.636 ----- RESID 42 (V): ----- ----- ----- ----- 0.440 ----- RESID 43 (W): ----- ----- ----- ----- -1.844 ----- RESID 44 (T): ----- ----- ----- ----- 0.564 ----- RESID 45 (Y): ----- ----- ----- ----- -0.325 ----- RESID 46 (D): ----- ----- ----- ----- 0.563 ----- RESID 47 (D): ----- ----- ----- ----- 1.256 ----- RESID 48 (A): ----- ----- ----- ----- -0.715 ----- RESID 49 (T): ----- ----- ----- ----- 0.112 ----- RESID 50 (K): ----- ----- ----- ----- -0.341 ----- RESID 51 (T): ----- ----- ----- ----- 1.194 ----- RESID 52 (F): ----- ----- ----- ----- 0.694 ----- RESID 53 (T): ----- ----- ----- ----- -0.490 ----- RESID 54 (V): ----- ----- ----- ----- -1.345 ----- RESID 55 (T): ----- ----- ----- ----- 0.688 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 50 Average Difference: 0.099 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.784 -0.184 RESID 3 (Y): CB 43.590 43.590 42.442 1.148 RESID 4 (K): CB 36.180 36.180 36.713 -0.533 RESID 5 (L): CB 42.520 42.520 45.317 -2.797 RESID 6 (V): CB 32.840 32.840 33.279 -0.439 RESID 7 (I): CB 39.250 39.250 38.906 0.344 RESID 8 (N): CB 37.790 37.790 37.569 0.221 RESID 10 (K): CB 32.620 32.620 32.704 -0.084 RESID 11 (T): CB 69.870 69.870 69.860 0.010 RESID 12 (L): CB 43.370 43.370 44.313 -0.943 RESID 13 (K): CB 34.740 34.740 35.251 -0.511 RESID 15 (E): CB 34.000 34.000 33.298 0.702 RESID 16 (T): CB 69.520 69.520 71.101 -1.581 RESID 17 (T): CB 73.330 73.330 72.312 1.018 RESID 18 (T): CB 69.990 69.990 70.649 -0.659 RESID 19 (K): CB 33.690 33.690 33.561 0.129 RESID 20 (A): CB 23.790 23.790 21.418 2.372 RESID 21 (V): CB 32.040 32.040 31.870 0.170 RESID 22 (D): CB 42.380 42.380 42.075 0.305 RESID 23 (A): CB 17.610 17.610 18.792 -1.182 RESID 24 (E): CB 29.050 29.050 28.990 0.060 RESID 25 (T): CB 67.890 67.890 68.200 -0.310 RESID 26 (A): CB 17.550 17.550 17.612 -0.062 RESID 27 (E): CB 29.180 29.180 29.223 -0.042 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.257 -0.857 RESID 30 (F): CB 37.630 37.630 38.314 -0.684 RESID 31 (K): CB 31.570 31.570 31.758 -0.188 RESID 32 (Q): CB 28.250 28.250 28.709 -0.459 RESID 33 (Y): CB 38.600 38.600 38.428 0.172 RESID 34 (A): CB 17.860 17.860 18.365 -0.505 RESID 35 (N): CB 38.780 38.780 38.002 0.778 RESID 36 (D): CB 40.030 40.030 40.298 -0.269 RESID 37 (N): CB 40.100 40.100 39.584 0.516 RESID 39 (V): CB 33.390 33.390 33.190 0.200 RESID 40 (D): CB 42.990 42.990 43.636 -0.645 RESID 42 (V): CB 33.570 33.570 33.139 0.431 RESID 43 (W): CB 30.270 30.270 32.131 -1.861 RESID 44 (T): CB 72.370 72.370 71.808 0.562 RESID 45 (Y): CB 41.580 41.580 41.906 -0.326 RESID 46 (D): CB 43.140 43.140 42.673 0.467 RESID 47 (D): CB 42.180 42.180 40.594 1.586 RESID 48 (A): CB 18.300 18.300 19.008 -0.708 RESID 49 (T): CB 70.190 70.190 70.079 0.111 RESID 50 (K): CB 29.360 29.360 29.698 -0.338 RESID 51 (T): CB 72.110 72.110 70.917 1.193 RESID 52 (F): CB 42.640 42.640 41.945 0.695 RESID 53 (T): CB 70.990 70.990 71.138 -0.148 RESID 54 (V): CB 32.450 32.450 32.825 -0.375 RESID 55 (T): CB 70.810 70.810 70.174 0.636 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.148 ----- RESID 4 (K): ----- ----- ----- ----- -0.533 ----- RESID 5 (L): ----- ----- ----- ----- -2.797 ----- RESID 6 (V): ----- ----- ----- ----- -0.439 ----- RESID 7 (I): ----- ----- ----- ----- 0.344 ----- RESID 8 (N): ----- ----- ----- ----- 0.221 ----- RESID 10 (K): ----- ----- ----- ----- -0.084 ----- RESID 11 (T): ----- ----- ----- ----- 0.010 ----- RESID 12 (L): ----- ----- ----- ----- -0.943 ----- RESID 13 (K): ----- ----- ----- ----- -0.511 ----- RESID 15 (E): ----- ----- ----- ----- 0.702 ----- RESID 16 (T): ----- ----- ----- ----- -1.581 ----- RESID 17 (T): ----- ----- ----- ----- 1.018 ----- RESID 18 (T): ----- ----- ----- ----- -0.659 ----- RESID 19 (K): ----- ----- ----- ----- 0.129 ----- RESID 20 (A): ----- ----- ----- ----- 2.372 ----- RESID 21 (V): ----- ----- ----- ----- 0.170 ----- RESID 22 (D): ----- ----- ----- ----- 0.305 ----- RESID 23 (A): ----- ----- ----- ----- -1.182 ----- RESID 24 (E): ----- ----- ----- ----- 0.060 ----- RESID 25 (T): ----- ----- ----- ----- -0.310 ----- RESID 26 (A): ----- ----- ----- ----- -0.062 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.857 ----- RESID 30 (F): ----- ----- ----- ----- -0.684 ----- RESID 31 (K): ----- ----- ----- ----- -0.188 ----- RESID 32 (Q): ----- ----- ----- ----- -0.459 ----- RESID 33 (Y): ----- ----- ----- ----- 0.172 ----- RESID 34 (A): ----- ----- ----- ----- -0.505 ----- RESID 35 (N): ----- ----- ----- ----- 0.778 ----- RESID 36 (D): ----- ----- ----- ----- -0.269 ----- RESID 37 (N): ----- ----- ----- ----- 0.516 ----- RESID 39 (V): ----- ----- ----- ----- 0.200 ----- RESID 40 (D): ----- ----- ----- ----- -0.645 ----- RESID 42 (V): ----- ----- ----- ----- 0.431 ----- RESID 43 (W): ----- ----- ----- ----- -1.861 ----- RESID 44 (T): ----- ----- ----- ----- 0.562 ----- RESID 45 (Y): ----- ----- ----- ----- -0.326 ----- RESID 46 (D): ----- ----- ----- ----- 0.467 ----- RESID 47 (D): ----- ----- ----- ----- 1.586 ----- RESID 48 (A): ----- ----- ----- ----- -0.708 ----- RESID 49 (T): ----- ----- ----- ----- 0.111 ----- RESID 50 (K): ----- ----- ----- ----- -0.338 ----- RESID 51 (T): ----- ----- ----- ----- 1.193 ----- RESID 52 (F): ----- ----- ----- ----- 0.695 ----- RESID 53 (T): ----- ----- ----- ----- -0.148 ----- RESID 54 (V): ----- ----- ----- ----- -0.375 ----- RESID 55 (T): ----- ----- ----- ----- 0.636 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 50 Average Difference: 0.051 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.442 0.159 RESID 3 (Y): CB 43.590 43.590 42.290 1.300 RESID 4 (K): CB 36.180 36.180 36.572 -0.392 RESID 5 (L): CB 42.520 42.520 45.146 -2.626 RESID 6 (V): CB 32.840 32.840 33.244 -0.404 RESID 7 (I): CB 39.250 39.250 39.033 0.217 RESID 8 (N): CB 37.790 37.790 38.565 -0.775 RESID 10 (K): CB 32.620 32.620 32.587 0.034 RESID 11 (T): CB 69.870 69.870 69.536 0.334 RESID 12 (L): CB 43.370 43.370 44.453 -1.083 RESID 13 (K): CB 34.740 34.740 35.245 -0.505 RESID 15 (E): CB 34.000 34.000 33.828 0.172 RESID 16 (T): CB 69.520 69.520 71.429 -1.909 RESID 17 (T): CB 73.330 73.330 70.733 2.597 RESID 18 (T): CB 69.990 69.990 70.261 -0.271 RESID 19 (K): CB 33.690 33.690 33.565 0.125 RESID 20 (A): CB 23.790 23.790 21.417 2.373 RESID 21 (V): CB 32.040 32.040 31.869 0.171 RESID 22 (D): CB 42.380 42.380 42.075 0.305 RESID 23 (A): CB 17.610 17.610 18.791 -1.181 RESID 24 (E): CB 29.050 29.050 28.989 0.061 RESID 25 (T): CB 67.890 67.890 68.199 -0.309 RESID 26 (A): CB 17.550 17.550 17.611 -0.061 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.241 -0.841 RESID 30 (F): CB 37.630 37.630 38.253 -0.623 RESID 31 (K): CB 31.570 31.570 31.798 -0.228 RESID 32 (Q): CB 28.250 28.250 28.679 -0.429 RESID 33 (Y): CB 38.600 38.600 38.439 0.161 RESID 34 (A): CB 17.860 17.860 18.265 -0.405 RESID 35 (N): CB 38.780 38.780 38.251 0.529 RESID 36 (D): CB 40.030 40.030 40.382 -0.352 RESID 37 (N): CB 40.100 40.100 39.588 0.512 RESID 39 (V): CB 33.390 33.390 33.527 -0.137 RESID 40 (D): CB 42.990 42.990 44.149 -1.159 RESID 42 (V): CB 33.570 33.570 33.309 0.261 RESID 43 (W): CB 30.270 30.270 32.109 -1.839 RESID 44 (T): CB 72.370 72.370 71.805 0.565 RESID 45 (Y): CB 41.580 41.580 41.788 -0.208 RESID 46 (D): CB 43.140 43.140 42.575 0.565 RESID 47 (D): CB 42.180 42.180 40.942 1.238 RESID 48 (A): CB 18.300 18.300 18.943 -0.643 RESID 49 (T): CB 70.190 70.190 70.198 -0.008 RESID 50 (K): CB 29.360 29.360 29.692 -0.332 RESID 51 (T): CB 72.110 72.110 70.919 1.191 RESID 52 (F): CB 42.640 42.640 41.952 0.688 RESID 53 (T): CB 70.990 70.990 71.479 -0.489 RESID 54 (V): CB 32.450 32.450 33.796 -1.346 RESID 55 (T): CB 70.810 70.810 70.120 0.690 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.300 ----- RESID 4 (K): ----- ----- ----- ----- -0.392 ----- RESID 5 (L): ----- ----- ----- ----- -2.626 ----- RESID 6 (V): ----- ----- ----- ----- -0.404 ----- RESID 7 (I): ----- ----- ----- ----- 0.217 ----- RESID 8 (N): ----- ----- ----- ----- -0.775 ----- RESID 10 (K): ----- ----- ----- ----- 0.034 ----- RESID 11 (T): ----- ----- ----- ----- 0.334 ----- RESID 12 (L): ----- ----- ----- ----- -1.083 ----- RESID 13 (K): ----- ----- ----- ----- -0.505 ----- RESID 15 (E): ----- ----- ----- ----- 0.172 ----- RESID 16 (T): ----- ----- ----- ----- -1.909 ----- RESID 17 (T): ----- ----- ----- ----- 2.597 ----- RESID 18 (T): ----- ----- ----- ----- -0.271 ----- RESID 19 (K): ----- ----- ----- ----- 0.125 ----- RESID 20 (A): ----- ----- ----- ----- 2.373 ----- RESID 21 (V): ----- ----- ----- ----- 0.171 ----- RESID 22 (D): ----- ----- ----- ----- 0.305 ----- RESID 23 (A): ----- ----- ----- ----- -1.181 ----- RESID 24 (E): ----- ----- ----- ----- 0.061 ----- RESID 25 (T): ----- ----- ----- ----- -0.309 ----- RESID 26 (A): ----- ----- ----- ----- -0.061 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.841 ----- RESID 30 (F): ----- ----- ----- ----- -0.623 ----- RESID 31 (K): ----- ----- ----- ----- -0.228 ----- RESID 32 (Q): ----- ----- ----- ----- -0.429 ----- RESID 33 (Y): ----- ----- ----- ----- 0.161 ----- RESID 34 (A): ----- ----- ----- ----- -0.405 ----- RESID 35 (N): ----- ----- ----- ----- 0.529 ----- RESID 36 (D): ----- ----- ----- ----- -0.352 ----- RESID 37 (N): ----- ----- ----- ----- 0.512 ----- RESID 39 (V): ----- ----- ----- ----- -0.137 ----- RESID 40 (D): ----- ----- ----- ----- -1.159 ----- RESID 42 (V): ----- ----- ----- ----- 0.261 ----- RESID 43 (W): ----- ----- ----- ----- -1.839 ----- RESID 44 (T): ----- ----- ----- ----- 0.565 ----- RESID 45 (Y): ----- ----- ----- ----- -0.208 ----- RESID 46 (D): ----- ----- ----- ----- 0.565 ----- RESID 47 (D): ----- ----- ----- ----- 1.238 ----- RESID 48 (A): ----- ----- ----- ----- -0.643 ----- RESID 49 (T): ----- ----- ----- ----- -0.008 ----- RESID 50 (K): ----- ----- ----- ----- -0.332 ----- RESID 51 (T): ----- ----- ----- ----- 1.191 ----- RESID 52 (F): ----- ----- ----- ----- 0.688 ----- RESID 53 (T): ----- ----- ----- ----- -0.489 ----- RESID 54 (V): ----- ----- ----- ----- -1.346 ----- RESID 55 (T): ----- ----- ----- ----- 0.690 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.929 ppm Count: 50 Average Difference: 0.081 +/- 0.935 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.787 -0.187 RESID 3 (Y): CB 43.590 43.590 42.442 1.148 RESID 4 (K): CB 36.180 36.180 36.717 -0.537 RESID 5 (L): CB 42.520 42.520 45.219 -2.699 RESID 6 (V): CB 32.840 32.840 33.254 -0.414 RESID 7 (I): CB 39.250 39.250 38.905 0.345 RESID 8 (N): CB 37.790 37.790 37.554 0.236 RESID 10 (K): CB 32.620 32.620 32.849 -0.229 RESID 11 (T): CB 69.870 69.870 70.289 -0.419 RESID 12 (L): CB 43.370 43.370 44.193 -0.823 RESID 13 (K): CB 34.740 34.740 35.066 -0.327 RESID 15 (E): CB 34.000 34.000 34.164 -0.165 RESID 16 (T): CB 69.520 69.520 71.109 -1.589 RESID 17 (T): CB 73.330 73.330 72.296 1.034 RESID 18 (T): CB 69.990 69.990 70.648 -0.658 RESID 19 (K): CB 33.690 33.690 33.559 0.131 RESID 20 (A): CB 23.790 23.790 21.442 2.348 RESID 21 (V): CB 32.040 32.040 32.084 -0.044 RESID 22 (D): CB 42.380 42.380 41.867 0.513 RESID 23 (A): CB 17.610 17.610 18.791 -1.181 RESID 24 (E): CB 29.050 29.050 28.990 0.060 RESID 25 (T): CB 67.890 67.890 68.198 -0.308 RESID 26 (A): CB 17.550 17.550 17.612 -0.062 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.091 0.319 RESID 29 (A): CB 17.400 17.400 18.019 -0.619 RESID 30 (F): CB 37.630 37.630 38.310 -0.680 RESID 31 (K): CB 31.570 31.570 31.895 -0.325 RESID 32 (Q): CB 28.250 28.250 28.214 0.036 RESID 33 (Y): CB 38.600 38.600 38.434 0.166 RESID 34 (A): CB 17.860 17.860 18.365 -0.505 RESID 35 (N): CB 38.780 38.780 38.001 0.779 RESID 36 (D): CB 40.030 40.030 40.300 -0.270 RESID 37 (N): CB 40.100 40.100 39.663 0.437 RESID 39 (V): CB 33.390 33.390 33.196 0.194 RESID 40 (D): CB 42.990 42.990 43.585 -0.595 RESID 42 (V): CB 33.570 33.570 33.131 0.439 RESID 43 (W): CB 30.270 30.270 32.115 -1.845 RESID 44 (T): CB 72.370 72.370 71.806 0.564 RESID 45 (Y): CB 41.580 41.580 41.906 -0.326 RESID 46 (D): CB 43.140 43.140 42.521 0.619 RESID 47 (D): CB 42.180 42.180 40.916 1.264 RESID 48 (A): CB 18.300 18.300 19.017 -0.717 RESID 49 (T): CB 70.190 70.190 70.077 0.113 RESID 50 (K): CB 29.360 29.360 29.697 -0.337 RESID 51 (T): CB 72.110 72.110 70.918 1.192 RESID 52 (F): CB 42.640 42.640 41.952 0.688 RESID 53 (T): CB 70.990 70.990 71.482 -0.492 RESID 54 (V): CB 32.450 32.450 33.800 -1.350 RESID 55 (T): CB 70.810 70.810 70.181 0.629 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.148 ----- RESID 4 (K): ----- ----- ----- ----- -0.537 ----- RESID 5 (L): ----- ----- ----- ----- -2.699 ----- RESID 6 (V): ----- ----- ----- ----- -0.414 ----- RESID 7 (I): ----- ----- ----- ----- 0.345 ----- RESID 8 (N): ----- ----- ----- ----- 0.236 ----- RESID 10 (K): ----- ----- ----- ----- -0.229 ----- RESID 11 (T): ----- ----- ----- ----- -0.419 ----- RESID 12 (L): ----- ----- ----- ----- -0.823 ----- RESID 13 (K): ----- ----- ----- ----- -0.327 ----- RESID 15 (E): ----- ----- ----- ----- -0.165 ----- RESID 16 (T): ----- ----- ----- ----- -1.589 ----- RESID 17 (T): ----- ----- ----- ----- 1.034 ----- RESID 18 (T): ----- ----- ----- ----- -0.658 ----- RESID 19 (K): ----- ----- ----- ----- 0.131 ----- RESID 20 (A): ----- ----- ----- ----- 2.348 ----- RESID 21 (V): ----- ----- ----- ----- -0.044 ----- RESID 22 (D): ----- ----- ----- ----- 0.513 ----- RESID 23 (A): ----- ----- ----- ----- -1.181 ----- RESID 24 (E): ----- ----- ----- ----- 0.060 ----- RESID 25 (T): ----- ----- ----- ----- -0.308 ----- RESID 26 (A): ----- ----- ----- ----- -0.062 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.319 ----- RESID 29 (A): ----- ----- ----- ----- -0.619 ----- RESID 30 (F): ----- ----- ----- ----- -0.680 ----- RESID 31 (K): ----- ----- ----- ----- -0.325 ----- RESID 32 (Q): ----- ----- ----- ----- 0.036 ----- RESID 33 (Y): ----- ----- ----- ----- 0.166 ----- RESID 34 (A): ----- ----- ----- ----- -0.505 ----- RESID 35 (N): ----- ----- ----- ----- 0.779 ----- RESID 36 (D): ----- ----- ----- ----- -0.270 ----- RESID 37 (N): ----- ----- ----- ----- 0.437 ----- RESID 39 (V): ----- ----- ----- ----- 0.194 ----- RESID 40 (D): ----- ----- ----- ----- -0.595 ----- RESID 42 (V): ----- ----- ----- ----- 0.439 ----- RESID 43 (W): ----- ----- ----- ----- -1.845 ----- RESID 44 (T): ----- ----- ----- ----- 0.564 ----- RESID 45 (Y): ----- ----- ----- ----- -0.326 ----- RESID 46 (D): ----- ----- ----- ----- 0.619 ----- RESID 47 (D): ----- ----- ----- ----- 1.264 ----- RESID 48 (A): ----- ----- ----- ----- -0.717 ----- RESID 49 (T): ----- ----- ----- ----- 0.113 ----- RESID 50 (K): ----- ----- ----- ----- -0.337 ----- RESID 51 (T): ----- ----- ----- ----- 1.192 ----- RESID 52 (F): ----- ----- ----- ----- 0.688 ----- RESID 53 (T): ----- ----- ----- ----- -0.492 ----- RESID 54 (V): ----- ----- ----- ----- -1.350 ----- RESID 55 (T): ----- ----- ----- ----- 0.629 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.840 ppm Count: 50 Average Difference: 0.090 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.542 0.058 RESID 3 (Y): CB 43.590 43.590 42.271 1.319 RESID 4 (K): CB 36.180 36.180 36.573 -0.393 RESID 5 (L): CB 42.520 42.520 45.156 -2.636 RESID 6 (V): CB 32.840 32.840 33.252 -0.412 RESID 7 (I): CB 39.250 39.250 38.910 0.340 RESID 8 (N): CB 37.790 37.790 37.553 0.237 RESID 10 (K): CB 32.620 32.620 32.819 -0.199 RESID 11 (T): CB 69.870 69.870 69.466 0.404 RESID 12 (L): CB 43.370 43.370 44.474 -1.104 RESID 13 (K): CB 34.740 34.740 35.057 -0.317 RESID 15 (E): CB 34.000 34.000 33.284 0.716 RESID 16 (T): CB 69.520 69.520 71.073 -1.553 RESID 17 (T): CB 73.330 73.330 72.314 1.016 RESID 18 (T): CB 69.990 69.990 70.660 -0.670 RESID 19 (K): CB 33.690 33.690 33.564 0.126 RESID 20 (A): CB 23.790 23.790 21.439 2.351 RESID 21 (V): CB 32.040 32.040 32.079 -0.039 RESID 22 (D): CB 42.380 42.380 41.853 0.527 RESID 23 (A): CB 17.610 17.610 18.736 -1.126 RESID 24 (E): CB 29.050 29.050 29.013 0.037 RESID 25 (T): CB 67.890 67.890 68.240 -0.350 RESID 26 (A): CB 17.550 17.550 17.612 -0.062 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.303 -0.903 RESID 30 (F): CB 37.630 37.630 38.312 -0.682 RESID 31 (K): CB 31.570 31.570 31.778 -0.208 RESID 32 (Q): CB 28.250 28.250 28.719 -0.469 RESID 33 (Y): CB 38.600 38.600 38.428 0.172 RESID 34 (A): CB 17.860 17.860 18.230 -0.370 RESID 35 (N): CB 38.780 38.780 38.377 0.403 RESID 36 (D): CB 40.030 40.030 40.383 -0.353 RESID 37 (N): CB 40.100 40.100 39.662 0.438 RESID 39 (V): CB 33.390 33.390 33.529 -0.139 RESID 40 (D): CB 42.990 42.990 44.147 -1.157 RESID 42 (V): CB 33.570 33.570 33.124 0.446 RESID 43 (W): CB 30.270 30.270 32.112 -1.842 RESID 44 (T): CB 72.370 72.370 71.806 0.564 RESID 45 (Y): CB 41.580 41.580 41.865 -0.285 RESID 46 (D): CB 43.140 43.140 42.824 0.316 RESID 47 (D): CB 42.180 42.180 40.878 1.302 RESID 48 (A): CB 18.300 18.300 18.913 -0.613 RESID 49 (T): CB 70.190 70.190 70.146 0.044 RESID 50 (K): CB 29.360 29.360 29.685 -0.325 RESID 51 (T): CB 72.110 72.110 70.914 1.196 RESID 52 (F): CB 42.640 42.640 41.947 0.693 RESID 53 (T): CB 70.990 70.990 71.482 -0.492 RESID 54 (V): CB 32.450 32.450 33.800 -1.350 RESID 55 (T): CB 70.810 70.810 70.130 0.680 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.319 ----- RESID 4 (K): ----- ----- ----- ----- -0.393 ----- RESID 5 (L): ----- ----- ----- ----- -2.636 ----- RESID 6 (V): ----- ----- ----- ----- -0.412 ----- RESID 7 (I): ----- ----- ----- ----- 0.340 ----- RESID 8 (N): ----- ----- ----- ----- 0.237 ----- RESID 10 (K): ----- ----- ----- ----- -0.199 ----- RESID 11 (T): ----- ----- ----- ----- 0.404 ----- RESID 12 (L): ----- ----- ----- ----- -1.104 ----- RESID 13 (K): ----- ----- ----- ----- -0.317 ----- RESID 15 (E): ----- ----- ----- ----- 0.716 ----- RESID 16 (T): ----- ----- ----- ----- -1.553 ----- RESID 17 (T): ----- ----- ----- ----- 1.016 ----- RESID 18 (T): ----- ----- ----- ----- -0.670 ----- RESID 19 (K): ----- ----- ----- ----- 0.126 ----- RESID 20 (A): ----- ----- ----- ----- 2.351 ----- RESID 21 (V): ----- ----- ----- ----- -0.039 ----- RESID 22 (D): ----- ----- ----- ----- 0.527 ----- RESID 23 (A): ----- ----- ----- ----- -1.126 ----- RESID 24 (E): ----- ----- ----- ----- 0.037 ----- RESID 25 (T): ----- ----- ----- ----- -0.350 ----- RESID 26 (A): ----- ----- ----- ----- -0.062 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.903 ----- RESID 30 (F): ----- ----- ----- ----- -0.682 ----- RESID 31 (K): ----- ----- ----- ----- -0.208 ----- RESID 32 (Q): ----- ----- ----- ----- -0.469 ----- RESID 33 (Y): ----- ----- ----- ----- 0.172 ----- RESID 34 (A): ----- ----- ----- ----- -0.370 ----- RESID 35 (N): ----- ----- ----- ----- 0.403 ----- RESID 36 (D): ----- ----- ----- ----- -0.353 ----- RESID 37 (N): ----- ----- ----- ----- 0.438 ----- RESID 39 (V): ----- ----- ----- ----- -0.139 ----- RESID 40 (D): ----- ----- ----- ----- -1.157 ----- RESID 42 (V): ----- ----- ----- ----- 0.446 ----- RESID 43 (W): ----- ----- ----- ----- -1.842 ----- RESID 44 (T): ----- ----- ----- ----- 0.564 ----- RESID 45 (Y): ----- ----- ----- ----- -0.285 ----- RESID 46 (D): ----- ----- ----- ----- 0.316 ----- RESID 47 (D): ----- ----- ----- ----- 1.302 ----- RESID 48 (A): ----- ----- ----- ----- -0.613 ----- RESID 49 (T): ----- ----- ----- ----- 0.044 ----- RESID 50 (K): ----- ----- ----- ----- -0.325 ----- RESID 51 (T): ----- ----- ----- ----- 1.196 ----- RESID 52 (F): ----- ----- ----- ----- 0.693 ----- RESID 53 (T): ----- ----- ----- ----- -0.492 ----- RESID 54 (V): ----- ----- ----- ----- -1.350 ----- RESID 55 (T): ----- ----- ----- ----- 0.680 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 50 Average Difference: 0.088 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.788 -0.188 RESID 3 (Y): CB 43.590 43.590 42.303 1.288 RESID 4 (K): CB 36.180 36.180 36.568 -0.388 RESID 5 (L): CB 42.520 42.520 45.154 -2.634 RESID 6 (V): CB 32.840 32.840 33.257 -0.417 RESID 7 (I): CB 39.250 39.250 38.909 0.341 RESID 8 (N): CB 37.790 37.790 37.567 0.223 RESID 10 (K): CB 32.620 32.620 32.510 0.110 RESID 11 (T): CB 69.870 69.870 69.620 0.250 RESID 12 (L): CB 43.370 43.370 44.404 -1.034 RESID 13 (K): CB 34.740 34.740 35.260 -0.520 RESID 15 (E): CB 34.000 34.000 34.145 -0.145 RESID 16 (T): CB 69.520 69.520 71.082 -1.562 RESID 17 (T): CB 73.330 73.330 72.288 1.042 RESID 18 (T): CB 69.990 69.990 70.649 -0.659 RESID 19 (K): CB 33.690 33.690 33.561 0.129 RESID 20 (A): CB 23.790 23.790 21.417 2.373 RESID 21 (V): CB 32.040 32.040 31.870 0.170 RESID 22 (D): CB 42.380 42.380 42.078 0.302 RESID 23 (A): CB 17.610 17.610 18.793 -1.183 RESID 24 (E): CB 29.050 29.050 28.990 0.060 RESID 25 (T): CB 67.890 67.890 68.199 -0.309 RESID 26 (A): CB 17.550 17.550 17.612 -0.062 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.098 0.312 RESID 29 (A): CB 17.400 17.400 18.020 -0.620 RESID 30 (F): CB 37.630 37.630 38.313 -0.683 RESID 31 (K): CB 31.570 31.570 31.876 -0.306 RESID 32 (Q): CB 28.250 28.250 28.508 -0.258 RESID 33 (Y): CB 38.600 38.600 38.435 0.165 RESID 34 (A): CB 17.860 17.860 18.365 -0.505 RESID 35 (N): CB 38.780 38.780 38.001 0.779 RESID 36 (D): CB 40.030 40.030 40.300 -0.270 RESID 37 (N): CB 40.100 40.100 39.584 0.516 RESID 39 (V): CB 33.390 33.390 33.572 -0.182 RESID 40 (D): CB 42.990 42.990 43.668 -0.678 RESID 42 (V): CB 33.570 33.570 33.124 0.446 RESID 43 (W): CB 30.270 30.270 32.116 -1.846 RESID 44 (T): CB 72.370 72.370 71.805 0.565 RESID 45 (Y): CB 41.580 41.580 41.785 -0.205 RESID 46 (D): CB 43.140 43.140 42.589 0.551 RESID 47 (D): CB 42.180 42.180 40.929 1.251 RESID 48 (A): CB 18.300 18.300 18.903 -0.603 RESID 49 (T): CB 70.190 70.190 70.195 -0.005 RESID 50 (K): CB 29.360 29.360 29.676 -0.316 RESID 51 (T): CB 72.110 72.110 70.917 1.193 RESID 52 (F): CB 42.640 42.640 41.947 0.693 RESID 53 (T): CB 70.990 70.990 71.482 -0.492 RESID 54 (V): CB 32.450 32.450 33.800 -1.349 RESID 55 (T): CB 70.810 70.810 70.230 0.580 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.288 ----- RESID 4 (K): ----- ----- ----- ----- -0.388 ----- RESID 5 (L): ----- ----- ----- ----- -2.634 ----- RESID 6 (V): ----- ----- ----- ----- -0.417 ----- RESID 7 (I): ----- ----- ----- ----- 0.341 ----- RESID 8 (N): ----- ----- ----- ----- 0.223 ----- RESID 10 (K): ----- ----- ----- ----- 0.110 ----- RESID 11 (T): ----- ----- ----- ----- 0.250 ----- RESID 12 (L): ----- ----- ----- ----- -1.034 ----- RESID 13 (K): ----- ----- ----- ----- -0.520 ----- RESID 15 (E): ----- ----- ----- ----- -0.145 ----- RESID 16 (T): ----- ----- ----- ----- -1.562 ----- RESID 17 (T): ----- ----- ----- ----- 1.042 ----- RESID 18 (T): ----- ----- ----- ----- -0.659 ----- RESID 19 (K): ----- ----- ----- ----- 0.129 ----- RESID 20 (A): ----- ----- ----- ----- 2.373 ----- RESID 21 (V): ----- ----- ----- ----- 0.170 ----- RESID 22 (D): ----- ----- ----- ----- 0.302 ----- RESID 23 (A): ----- ----- ----- ----- -1.183 ----- RESID 24 (E): ----- ----- ----- ----- 0.060 ----- RESID 25 (T): ----- ----- ----- ----- -0.309 ----- RESID 26 (A): ----- ----- ----- ----- -0.062 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.312 ----- RESID 29 (A): ----- ----- ----- ----- -0.620 ----- RESID 30 (F): ----- ----- ----- ----- -0.683 ----- RESID 31 (K): ----- ----- ----- ----- -0.306 ----- RESID 32 (Q): ----- ----- ----- ----- -0.258 ----- RESID 33 (Y): ----- ----- ----- ----- 0.165 ----- RESID 34 (A): ----- ----- ----- ----- -0.505 ----- RESID 35 (N): ----- ----- ----- ----- 0.779 ----- RESID 36 (D): ----- ----- ----- ----- -0.270 ----- RESID 37 (N): ----- ----- ----- ----- 0.516 ----- RESID 39 (V): ----- ----- ----- ----- -0.182 ----- RESID 40 (D): ----- ----- ----- ----- -0.678 ----- RESID 42 (V): ----- ----- ----- ----- 0.446 ----- RESID 43 (W): ----- ----- ----- ----- -1.846 ----- RESID 44 (T): ----- ----- ----- ----- 0.565 ----- RESID 45 (Y): ----- ----- ----- ----- -0.205 ----- RESID 46 (D): ----- ----- ----- ----- 0.551 ----- RESID 47 (D): ----- ----- ----- ----- 1.251 ----- RESID 48 (A): ----- ----- ----- ----- -0.603 ----- RESID 49 (T): ----- ----- ----- ----- -0.005 ----- RESID 50 (K): ----- ----- ----- ----- -0.316 ----- RESID 51 (T): ----- ----- ----- ----- 1.193 ----- RESID 52 (F): ----- ----- ----- ----- 0.693 ----- RESID 53 (T): ----- ----- ----- ----- -0.492 ----- RESID 54 (V): ----- ----- ----- ----- -1.349 ----- RESID 55 (T): ----- ----- ----- ----- 0.580 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 50 Average Difference: 0.082 +/- 0.844 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.433 0.167 RESID 3 (Y): CB 43.590 43.590 42.383 1.207 RESID 4 (K): CB 36.180 36.180 36.714 -0.534 RESID 5 (L): CB 42.520 42.520 45.213 -2.693 RESID 6 (V): CB 32.840 32.840 33.250 -0.410 RESID 7 (I): CB 39.250 39.250 39.034 0.216 RESID 8 (N): CB 37.790 37.790 38.583 -0.793 RESID 10 (K): CB 32.620 32.620 32.643 -0.023 RESID 11 (T): CB 69.870 69.870 69.945 -0.075 RESID 12 (L): CB 43.370 43.370 44.045 -0.675 RESID 13 (K): CB 34.740 34.740 35.240 -0.500 RESID 15 (E): CB 34.000 34.000 33.291 0.709 RESID 16 (T): CB 69.520 69.520 71.098 -1.578 RESID 17 (T): CB 73.330 73.330 72.300 1.030 RESID 18 (T): CB 69.990 69.990 70.640 -0.650 RESID 19 (K): CB 33.690 33.690 33.558 0.132 RESID 20 (A): CB 23.790 23.790 21.445 2.345 RESID 21 (V): CB 32.040 32.040 32.084 -0.044 RESID 22 (D): CB 42.380 42.380 41.864 0.516 RESID 23 (A): CB 17.610 17.610 18.791 -1.181 RESID 24 (E): CB 29.050 29.050 28.989 0.061 RESID 25 (T): CB 67.890 67.890 68.199 -0.309 RESID 26 (A): CB 17.550 17.550 17.612 -0.062 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.022 -0.622 RESID 30 (F): CB 37.630 37.630 38.315 -0.685 RESID 31 (K): CB 31.570 31.570 31.904 -0.334 RESID 32 (Q): CB 28.250 28.250 28.117 0.133 RESID 33 (Y): CB 38.600 38.600 38.425 0.175 RESID 34 (A): CB 17.860 17.860 18.263 -0.403 RESID 35 (N): CB 38.780 38.780 38.504 0.276 RESID 36 (D): CB 40.030 40.030 40.360 -0.330 RESID 37 (N): CB 40.100 40.100 39.661 0.439 RESID 39 (V): CB 33.390 33.390 33.297 0.093 RESID 40 (D): CB 42.990 42.990 44.191 -1.201 RESID 42 (V): CB 33.570 33.570 33.120 0.450 RESID 43 (W): CB 30.270 30.270 32.110 -1.840 RESID 44 (T): CB 72.370 72.370 71.805 0.565 RESID 45 (Y): CB 41.580 41.580 41.906 -0.326 RESID 46 (D): CB 43.140 43.140 42.434 0.706 RESID 47 (D): CB 42.180 42.180 40.908 1.272 RESID 48 (A): CB 18.300 18.300 19.008 -0.708 RESID 49 (T): CB 70.190 70.190 70.078 0.112 RESID 50 (K): CB 29.360 29.360 29.704 -0.344 RESID 51 (T): CB 72.110 72.110 70.917 1.193 RESID 52 (F): CB 42.640 42.640 41.950 0.690 RESID 53 (T): CB 70.990 70.990 71.479 -0.489 RESID 54 (V): CB 32.450 32.450 33.796 -1.346 RESID 55 (T): CB 70.810 70.810 70.181 0.629 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.207 ----- RESID 4 (K): ----- ----- ----- ----- -0.534 ----- RESID 5 (L): ----- ----- ----- ----- -2.693 ----- RESID 6 (V): ----- ----- ----- ----- -0.410 ----- RESID 7 (I): ----- ----- ----- ----- 0.216 ----- RESID 8 (N): ----- ----- ----- ----- -0.793 ----- RESID 10 (K): ----- ----- ----- ----- -0.023 ----- RESID 11 (T): ----- ----- ----- ----- -0.075 ----- RESID 12 (L): ----- ----- ----- ----- -0.675 ----- RESID 13 (K): ----- ----- ----- ----- -0.500 ----- RESID 15 (E): ----- ----- ----- ----- 0.709 ----- RESID 16 (T): ----- ----- ----- ----- -1.578 ----- RESID 17 (T): ----- ----- ----- ----- 1.030 ----- RESID 18 (T): ----- ----- ----- ----- -0.650 ----- RESID 19 (K): ----- ----- ----- ----- 0.132 ----- RESID 20 (A): ----- ----- ----- ----- 2.345 ----- RESID 21 (V): ----- ----- ----- ----- -0.044 ----- RESID 22 (D): ----- ----- ----- ----- 0.516 ----- RESID 23 (A): ----- ----- ----- ----- -1.181 ----- RESID 24 (E): ----- ----- ----- ----- 0.061 ----- RESID 25 (T): ----- ----- ----- ----- -0.309 ----- RESID 26 (A): ----- ----- ----- ----- -0.062 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.622 ----- RESID 30 (F): ----- ----- ----- ----- -0.685 ----- RESID 31 (K): ----- ----- ----- ----- -0.334 ----- RESID 32 (Q): ----- ----- ----- ----- 0.133 ----- RESID 33 (Y): ----- ----- ----- ----- 0.175 ----- RESID 34 (A): ----- ----- ----- ----- -0.403 ----- RESID 35 (N): ----- ----- ----- ----- 0.276 ----- RESID 36 (D): ----- ----- ----- ----- -0.330 ----- RESID 37 (N): ----- ----- ----- ----- 0.439 ----- RESID 39 (V): ----- ----- ----- ----- 0.093 ----- RESID 40 (D): ----- ----- ----- ----- -1.201 ----- RESID 42 (V): ----- ----- ----- ----- 0.450 ----- RESID 43 (W): ----- ----- ----- ----- -1.840 ----- RESID 44 (T): ----- ----- ----- ----- 0.565 ----- RESID 45 (Y): ----- ----- ----- ----- -0.326 ----- RESID 46 (D): ----- ----- ----- ----- 0.706 ----- RESID 47 (D): ----- ----- ----- ----- 1.272 ----- RESID 48 (A): ----- ----- ----- ----- -0.708 ----- RESID 49 (T): ----- ----- ----- ----- 0.112 ----- RESID 50 (K): ----- ----- ----- ----- -0.344 ----- RESID 51 (T): ----- ----- ----- ----- 1.193 ----- RESID 52 (F): ----- ----- ----- ----- 0.690 ----- RESID 53 (T): ----- ----- ----- ----- -0.489 ----- RESID 54 (V): ----- ----- ----- ----- -1.346 ----- RESID 55 (T): ----- ----- ----- ----- 0.629 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 50 Average Difference: 0.095 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.672 -0.072 RESID 3 (Y): CB 43.590 43.590 42.391 1.199 RESID 4 (K): CB 36.180 36.180 36.715 -0.535 RESID 5 (L): CB 42.520 42.520 45.209 -2.689 RESID 6 (V): CB 32.840 32.840 33.247 -0.407 RESID 7 (I): CB 39.250 39.250 39.038 0.213 RESID 8 (N): CB 37.790 37.790 38.591 -0.801 RESID 10 (K): CB 32.620 32.620 32.925 -0.305 RESID 11 (T): CB 69.870 69.870 70.098 -0.228 RESID 12 (L): CB 43.370 43.370 44.288 -0.918 RESID 13 (K): CB 34.740 34.740 34.794 -0.054 RESID 15 (E): CB 34.000 34.000 33.862 0.138 RESID 16 (T): CB 69.520 69.520 71.328 -1.808 RESID 17 (T): CB 73.330 73.330 72.155 1.175 RESID 18 (T): CB 69.990 69.990 70.608 -0.618 RESID 19 (K): CB 33.690 33.690 33.565 0.125 RESID 20 (A): CB 23.790 23.790 21.417 2.373 RESID 21 (V): CB 32.040 32.040 31.870 0.170 RESID 22 (D): CB 42.380 42.380 42.076 0.304 RESID 23 (A): CB 17.610 17.610 18.790 -1.180 RESID 24 (E): CB 29.050 29.050 28.989 0.061 RESID 25 (T): CB 67.890 67.890 68.199 -0.309 RESID 26 (A): CB 17.550 17.550 17.611 -0.061 RESID 27 (E): CB 29.180 29.180 29.223 -0.043 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.022 -0.622 RESID 30 (F): CB 37.630 37.630 38.254 -0.624 RESID 31 (K): CB 31.570 31.570 31.902 -0.332 RESID 32 (Q): CB 28.250 28.250 28.145 0.105 RESID 33 (Y): CB 38.600 38.600 38.428 0.172 RESID 34 (A): CB 17.860 17.860 18.214 -0.354 RESID 35 (N): CB 38.780 38.780 38.546 0.234 RESID 36 (D): CB 40.030 40.030 40.368 -0.338 RESID 37 (N): CB 40.100 40.100 39.662 0.438 RESID 39 (V): CB 33.390 33.390 33.877 -0.486 RESID 40 (D): CB 42.990 42.990 44.213 -1.223 RESID 42 (V): CB 33.570 33.570 33.122 0.448 RESID 43 (W): CB 30.270 30.270 32.116 -1.846 RESID 44 (T): CB 72.370 72.370 71.805 0.565 RESID 45 (Y): CB 41.580 41.580 41.810 -0.230 RESID 46 (D): CB 43.140 43.140 42.536 0.604 RESID 47 (D): CB 42.180 42.180 40.940 1.240 RESID 48 (A): CB 18.300 18.300 18.951 -0.651 RESID 49 (T): CB 70.190 70.190 70.200 -0.010 RESID 50 (K): CB 29.360 29.360 29.699 -0.339 RESID 51 (T): CB 72.110 72.110 70.917 1.193 RESID 52 (F): CB 42.640 42.640 41.946 0.694 RESID 53 (T): CB 70.990 70.990 71.480 -0.490 RESID 54 (V): CB 32.450 32.450 33.800 -1.350 RESID 55 (T): CB 70.810 70.810 70.237 0.573 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.199 ----- RESID 4 (K): ----- ----- ----- ----- -0.535 ----- RESID 5 (L): ----- ----- ----- ----- -2.689 ----- RESID 6 (V): ----- ----- ----- ----- -0.407 ----- RESID 7 (I): ----- ----- ----- ----- 0.213 ----- RESID 8 (N): ----- ----- ----- ----- -0.801 ----- RESID 10 (K): ----- ----- ----- ----- -0.305 ----- RESID 11 (T): ----- ----- ----- ----- -0.228 ----- RESID 12 (L): ----- ----- ----- ----- -0.918 ----- RESID 13 (K): ----- ----- ----- ----- -0.054 ----- RESID 15 (E): ----- ----- ----- ----- 0.138 ----- RESID 16 (T): ----- ----- ----- ----- -1.808 ----- RESID 17 (T): ----- ----- ----- ----- 1.175 ----- RESID 18 (T): ----- ----- ----- ----- -0.618 ----- RESID 19 (K): ----- ----- ----- ----- 0.125 ----- RESID 20 (A): ----- ----- ----- ----- 2.373 ----- RESID 21 (V): ----- ----- ----- ----- 0.170 ----- RESID 22 (D): ----- ----- ----- ----- 0.304 ----- RESID 23 (A): ----- ----- ----- ----- -1.180 ----- RESID 24 (E): ----- ----- ----- ----- 0.061 ----- RESID 25 (T): ----- ----- ----- ----- -0.309 ----- RESID 26 (A): ----- ----- ----- ----- -0.061 ----- RESID 27 (E): ----- ----- ----- ----- -0.043 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.622 ----- RESID 30 (F): ----- ----- ----- ----- -0.624 ----- RESID 31 (K): ----- ----- ----- ----- -0.332 ----- RESID 32 (Q): ----- ----- ----- ----- 0.105 ----- RESID 33 (Y): ----- ----- ----- ----- 0.172 ----- RESID 34 (A): ----- ----- ----- ----- -0.354 ----- RESID 35 (N): ----- ----- ----- ----- 0.234 ----- RESID 36 (D): ----- ----- ----- ----- -0.338 ----- RESID 37 (N): ----- ----- ----- ----- 0.438 ----- RESID 39 (V): ----- ----- ----- ----- -0.486 ----- RESID 40 (D): ----- ----- ----- ----- -1.223 ----- RESID 42 (V): ----- ----- ----- ----- 0.448 ----- RESID 43 (W): ----- ----- ----- ----- -1.846 ----- RESID 44 (T): ----- ----- ----- ----- 0.565 ----- RESID 45 (Y): ----- ----- ----- ----- -0.230 ----- RESID 46 (D): ----- ----- ----- ----- 0.604 ----- RESID 47 (D): ----- ----- ----- ----- 1.240 ----- RESID 48 (A): ----- ----- ----- ----- -0.651 ----- RESID 49 (T): ----- ----- ----- ----- -0.010 ----- RESID 50 (K): ----- ----- ----- ----- -0.339 ----- RESID 51 (T): ----- ----- ----- ----- 1.193 ----- RESID 52 (F): ----- ----- ----- ----- 0.694 ----- RESID 53 (T): ----- ----- ----- ----- -0.490 ----- RESID 54 (V): ----- ----- ----- ----- -1.350 ----- RESID 55 (T): ----- ----- ----- ----- 0.573 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.861 ppm Count: 50 Average Difference: 0.132 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.565 0.035 RESID 3 (Y): CB 43.590 43.590 42.432 1.158 RESID 4 (K): CB 36.180 36.180 36.728 -0.548 RESID 5 (L): CB 42.520 42.520 45.215 -2.696 RESID 6 (V): CB 32.840 32.840 33.257 -0.417 RESID 7 (I): CB 39.250 39.250 38.912 0.338 RESID 8 (N): CB 37.790 37.790 37.566 0.224 RESID 10 (K): CB 32.620 32.620 32.660 -0.040 RESID 11 (T): CB 69.870 69.870 69.536 0.334 RESID 12 (L): CB 43.370 43.370 44.451 -1.081 RESID 13 (K): CB 34.740 34.740 35.298 -0.558 RESID 15 (E): CB 34.000 34.000 34.139 -0.140 RESID 16 (T): CB 69.520 69.520 71.501 -1.981 RESID 17 (T): CB 73.330 73.330 70.746 2.584 RESID 18 (T): CB 69.990 69.990 70.273 -0.283 RESID 19 (K): CB 33.690 33.690 33.565 0.125 RESID 20 (A): CB 23.790 23.790 21.439 2.351 RESID 21 (V): CB 32.040 32.040 32.079 -0.039 RESID 22 (D): CB 42.380 42.380 41.856 0.524 RESID 23 (A): CB 17.610 17.610 18.795 -1.185 RESID 24 (E): CB 29.050 29.050 28.990 0.060 RESID 25 (T): CB 67.890 67.890 68.198 -0.308 RESID 26 (A): CB 17.550 17.550 17.612 -0.062 RESID 27 (E): CB 29.180 29.180 29.223 -0.043 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.337 -0.938 RESID 30 (F): CB 37.630 37.630 38.255 -0.625 RESID 31 (K): CB 31.570 31.570 31.768 -0.199 RESID 32 (Q): CB 28.250 28.250 28.738 -0.488 RESID 33 (Y): CB 38.600 38.600 38.420 0.180 RESID 34 (A): CB 17.860 17.860 18.229 -0.369 RESID 35 (N): CB 38.780 38.780 38.388 0.392 RESID 36 (D): CB 40.030 40.030 40.382 -0.352 RESID 37 (N): CB 40.100 40.100 39.587 0.513 RESID 39 (V): CB 33.390 33.390 33.525 -0.135 RESID 40 (D): CB 42.990 42.990 44.147 -1.157 RESID 42 (V): CB 33.570 33.570 33.308 0.262 RESID 43 (W): CB 30.270 30.270 32.109 -1.839 RESID 44 (T): CB 72.370 72.370 71.806 0.564 RESID 45 (Y): CB 41.580 41.580 41.884 -0.304 RESID 46 (D): CB 43.140 43.140 42.473 0.667 RESID 47 (D): CB 42.180 42.180 40.529 1.651 RESID 48 (A): CB 18.300 18.300 19.164 -0.864 RESID 49 (T): CB 70.190 70.190 70.123 0.068 RESID 50 (K): CB 29.360 29.360 29.693 -0.333 RESID 51 (T): CB 72.110 72.110 70.919 1.191 RESID 52 (F): CB 42.640 42.640 41.948 0.692 RESID 53 (T): CB 70.990 70.990 71.482 -0.492 RESID 54 (V): CB 32.450 32.450 33.801 -1.351 RESID 55 (T): CB 70.810 70.810 70.130 0.680 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.158 ----- RESID 4 (K): ----- ----- ----- ----- -0.548 ----- RESID 5 (L): ----- ----- ----- ----- -2.696 ----- RESID 6 (V): ----- ----- ----- ----- -0.417 ----- RESID 7 (I): ----- ----- ----- ----- 0.338 ----- RESID 8 (N): ----- ----- ----- ----- 0.224 ----- RESID 10 (K): ----- ----- ----- ----- -0.040 ----- RESID 11 (T): ----- ----- ----- ----- 0.334 ----- RESID 12 (L): ----- ----- ----- ----- -1.081 ----- RESID 13 (K): ----- ----- ----- ----- -0.558 ----- RESID 15 (E): ----- ----- ----- ----- -0.140 ----- RESID 16 (T): ----- ----- ----- ----- -1.981 ----- RESID 17 (T): ----- ----- ----- ----- 2.584 ----- RESID 18 (T): ----- ----- ----- ----- -0.283 ----- RESID 19 (K): ----- ----- ----- ----- 0.125 ----- RESID 20 (A): ----- ----- ----- ----- 2.351 ----- RESID 21 (V): ----- ----- ----- ----- -0.039 ----- RESID 22 (D): ----- ----- ----- ----- 0.524 ----- RESID 23 (A): ----- ----- ----- ----- -1.185 ----- RESID 24 (E): ----- ----- ----- ----- 0.060 ----- RESID 25 (T): ----- ----- ----- ----- -0.308 ----- RESID 26 (A): ----- ----- ----- ----- -0.062 ----- RESID 27 (E): ----- ----- ----- ----- -0.043 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.938 ----- RESID 30 (F): ----- ----- ----- ----- -0.625 ----- RESID 31 (K): ----- ----- ----- ----- -0.199 ----- RESID 32 (Q): ----- ----- ----- ----- -0.488 ----- RESID 33 (Y): ----- ----- ----- ----- 0.180 ----- RESID 34 (A): ----- ----- ----- ----- -0.369 ----- RESID 35 (N): ----- ----- ----- ----- 0.392 ----- RESID 36 (D): ----- ----- ----- ----- -0.352 ----- RESID 37 (N): ----- ----- ----- ----- 0.513 ----- RESID 39 (V): ----- ----- ----- ----- -0.135 ----- RESID 40 (D): ----- ----- ----- ----- -1.157 ----- RESID 42 (V): ----- ----- ----- ----- 0.262 ----- RESID 43 (W): ----- ----- ----- ----- -1.839 ----- RESID 44 (T): ----- ----- ----- ----- 0.564 ----- RESID 45 (Y): ----- ----- ----- ----- -0.304 ----- RESID 46 (D): ----- ----- ----- ----- 0.667 ----- RESID 47 (D): ----- ----- ----- ----- 1.651 ----- RESID 48 (A): ----- ----- ----- ----- -0.864 ----- RESID 49 (T): ----- ----- ----- ----- 0.068 ----- RESID 50 (K): ----- ----- ----- ----- -0.333 ----- RESID 51 (T): ----- ----- ----- ----- 1.191 ----- RESID 52 (F): ----- ----- ----- ----- 0.692 ----- RESID 53 (T): ----- ----- ----- ----- -0.492 ----- RESID 54 (V): ----- ----- ----- ----- -1.351 ----- RESID 55 (T): ----- ----- ----- ----- 0.680 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.948 ppm Count: 50 Average Difference: 0.078 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.436 0.164 RESID 3 (Y): CB 43.590 43.590 42.272 1.319 RESID 4 (K): CB 36.180 36.180 36.566 -0.386 RESID 5 (L): CB 42.520 42.520 45.144 -2.624 RESID 6 (V): CB 32.840 32.840 33.247 -0.407 RESID 7 (I): CB 39.250 39.250 39.040 0.210 RESID 8 (N): CB 37.790 37.790 38.642 -0.852 RESID 10 (K): CB 32.620 32.620 32.786 -0.166 RESID 11 (T): CB 69.870 69.870 69.789 0.081 RESID 12 (L): CB 43.370 43.370 44.259 -0.889 RESID 13 (K): CB 34.740 34.740 35.253 -0.513 RESID 15 (E): CB 34.000 34.000 33.521 0.479 RESID 16 (T): CB 69.520 69.520 71.311 -1.791 RESID 17 (T): CB 73.330 73.330 72.274 1.056 RESID 18 (T): CB 69.990 69.990 70.645 -0.655 RESID 19 (K): CB 33.690 33.690 33.562 0.128 RESID 20 (A): CB 23.790 23.790 21.419 2.371 RESID 21 (V): CB 32.040 32.040 31.871 0.169 RESID 22 (D): CB 42.380 42.380 42.078 0.302 RESID 23 (A): CB 17.610 17.610 18.791 -1.181 RESID 24 (E): CB 29.050 29.050 28.989 0.061 RESID 25 (T): CB 67.890 67.890 68.199 -0.309 RESID 26 (A): CB 17.550 17.550 17.611 -0.061 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.288 -0.888 RESID 30 (F): CB 37.630 37.630 38.312 -0.682 RESID 31 (K): CB 31.570 31.570 31.757 -0.187 RESID 32 (Q): CB 28.250 28.250 28.709 -0.459 RESID 33 (Y): CB 38.600 38.600 38.428 0.172 RESID 34 (A): CB 17.860 17.860 18.365 -0.505 RESID 35 (N): CB 38.780 38.780 38.001 0.779 RESID 36 (D): CB 40.030 40.030 40.298 -0.268 RESID 37 (N): CB 40.100 40.100 39.584 0.516 RESID 39 (V): CB 33.390 33.390 33.760 -0.370 RESID 40 (D): CB 42.990 42.990 44.711 -1.721 RESID 42 (V): CB 33.570 33.570 33.113 0.457 RESID 43 (W): CB 30.270 30.270 32.113 -1.843 RESID 44 (T): CB 72.370 72.370 71.805 0.565 RESID 45 (Y): CB 41.580 41.580 41.906 -0.326 RESID 46 (D): CB 43.140 43.140 42.431 0.709 RESID 47 (D): CB 42.180 42.180 40.907 1.273 RESID 48 (A): CB 18.300 18.300 19.007 -0.707 RESID 49 (T): CB 70.190 70.190 70.080 0.110 RESID 50 (K): CB 29.360 29.360 29.701 -0.341 RESID 51 (T): CB 72.110 72.110 70.918 1.192 RESID 52 (F): CB 42.640 42.640 41.949 0.691 RESID 53 (T): CB 70.990 70.990 71.480 -0.490 RESID 54 (V): CB 32.450 32.450 33.799 -1.349 RESID 55 (T): CB 70.810 70.810 70.241 0.569 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.319 ----- RESID 4 (K): ----- ----- ----- ----- -0.386 ----- RESID 5 (L): ----- ----- ----- ----- -2.624 ----- RESID 6 (V): ----- ----- ----- ----- -0.407 ----- RESID 7 (I): ----- ----- ----- ----- 0.210 ----- RESID 8 (N): ----- ----- ----- ----- -0.852 ----- RESID 10 (K): ----- ----- ----- ----- -0.166 ----- RESID 11 (T): ----- ----- ----- ----- 0.081 ----- RESID 12 (L): ----- ----- ----- ----- -0.889 ----- RESID 13 (K): ----- ----- ----- ----- -0.513 ----- RESID 15 (E): ----- ----- ----- ----- 0.479 ----- RESID 16 (T): ----- ----- ----- ----- -1.791 ----- RESID 17 (T): ----- ----- ----- ----- 1.056 ----- RESID 18 (T): ----- ----- ----- ----- -0.655 ----- RESID 19 (K): ----- ----- ----- ----- 0.128 ----- RESID 20 (A): ----- ----- ----- ----- 2.371 ----- RESID 21 (V): ----- ----- ----- ----- 0.169 ----- RESID 22 (D): ----- ----- ----- ----- 0.302 ----- RESID 23 (A): ----- ----- ----- ----- -1.181 ----- RESID 24 (E): ----- ----- ----- ----- 0.061 ----- RESID 25 (T): ----- ----- ----- ----- -0.309 ----- RESID 26 (A): ----- ----- ----- ----- -0.061 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.888 ----- RESID 30 (F): ----- ----- ----- ----- -0.682 ----- RESID 31 (K): ----- ----- ----- ----- -0.187 ----- RESID 32 (Q): ----- ----- ----- ----- -0.459 ----- RESID 33 (Y): ----- ----- ----- ----- 0.172 ----- RESID 34 (A): ----- ----- ----- ----- -0.505 ----- RESID 35 (N): ----- ----- ----- ----- 0.779 ----- RESID 36 (D): ----- ----- ----- ----- -0.268 ----- RESID 37 (N): ----- ----- ----- ----- 0.516 ----- RESID 39 (V): ----- ----- ----- ----- -0.370 ----- RESID 40 (D): ----- ----- ----- ----- -1.721 ----- RESID 42 (V): ----- ----- ----- ----- 0.457 ----- RESID 43 (W): ----- ----- ----- ----- -1.843 ----- RESID 44 (T): ----- ----- ----- ----- 0.565 ----- RESID 45 (Y): ----- ----- ----- ----- -0.326 ----- RESID 46 (D): ----- ----- ----- ----- 0.709 ----- RESID 47 (D): ----- ----- ----- ----- 1.273 ----- RESID 48 (A): ----- ----- ----- ----- -0.707 ----- RESID 49 (T): ----- ----- ----- ----- 0.110 ----- RESID 50 (K): ----- ----- ----- ----- -0.341 ----- RESID 51 (T): ----- ----- ----- ----- 1.192 ----- RESID 52 (F): ----- ----- ----- ----- 0.691 ----- RESID 53 (T): ----- ----- ----- ----- -0.490 ----- RESID 54 (V): ----- ----- ----- ----- -1.349 ----- RESID 55 (T): ----- ----- ----- ----- 0.569 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 50 Average Difference: 0.127 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.276 0.324 RESID 3 (Y): CB 43.590 43.590 42.387 1.203 RESID 4 (K): CB 36.180 36.180 36.716 -0.536 RESID 5 (L): CB 42.520 42.520 45.211 -2.691 RESID 6 (V): CB 32.840 32.840 33.252 -0.412 RESID 7 (I): CB 39.250 39.250 39.024 0.226 RESID 8 (N): CB 37.790 37.790 39.122 -1.332 RESID 10 (K): CB 32.620 32.620 32.674 -0.054 RESID 11 (T): CB 69.870 69.870 69.859 0.011 RESID 12 (L): CB 43.370 43.370 44.316 -0.947 RESID 13 (K): CB 34.740 34.740 35.289 -0.549 RESID 15 (E): CB 34.000 34.000 34.160 -0.160 RESID 16 (T): CB 69.520 69.520 71.436 -1.916 RESID 17 (T): CB 73.330 73.330 72.131 1.199 RESID 18 (T): CB 69.990 69.990 70.412 -0.422 RESID 19 (K): CB 33.690 33.690 33.560 0.130 RESID 20 (A): CB 23.790 23.790 21.415 2.375 RESID 21 (V): CB 32.040 32.040 31.865 0.175 RESID 22 (D): CB 42.380 42.380 42.068 0.312 RESID 23 (A): CB 17.610 17.610 18.735 -1.125 RESID 24 (E): CB 29.050 29.050 29.012 0.038 RESID 25 (T): CB 67.890 67.890 68.239 -0.349 RESID 26 (A): CB 17.550 17.550 17.611 -0.062 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.098 0.312 RESID 29 (A): CB 17.400 17.400 18.243 -0.843 RESID 30 (F): CB 37.630 37.630 38.257 -0.626 RESID 31 (K): CB 31.570 31.570 31.799 -0.229 RESID 32 (Q): CB 28.250 28.250 28.679 -0.429 RESID 33 (Y): CB 38.600 38.600 38.439 0.161 RESID 34 (A): CB 17.860 17.860 18.267 -0.407 RESID 35 (N): CB 38.780 38.780 38.328 0.452 RESID 36 (D): CB 40.030 40.030 40.376 -0.346 RESID 37 (N): CB 40.100 40.100 39.587 0.512 RESID 39 (V): CB 33.390 33.390 33.200 0.190 RESID 40 (D): CB 42.990 42.990 43.625 -0.635 RESID 42 (V): CB 33.570 33.570 33.133 0.437 RESID 43 (W): CB 30.270 30.270 32.114 -1.845 RESID 44 (T): CB 72.370 72.370 71.804 0.566 RESID 45 (Y): CB 41.580 41.580 41.770 -0.190 RESID 46 (D): CB 43.140 43.140 42.615 0.525 RESID 47 (D): CB 42.180 42.180 40.886 1.294 RESID 48 (A): CB 18.300 18.300 18.834 -0.534 RESID 49 (T): CB 70.190 70.190 70.190 0.000 RESID 50 (K): CB 29.360 29.360 29.689 -0.329 RESID 51 (T): CB 72.110 72.110 70.918 1.192 RESID 52 (F): CB 42.640 42.640 41.948 0.692 RESID 53 (T): CB 70.990 70.990 71.480 -0.490 RESID 54 (V): CB 32.450 32.450 33.799 -1.349 RESID 55 (T): CB 70.810 70.810 70.130 0.679 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.203 ----- RESID 4 (K): ----- ----- ----- ----- -0.536 ----- RESID 5 (L): ----- ----- ----- ----- -2.691 ----- RESID 6 (V): ----- ----- ----- ----- -0.412 ----- RESID 7 (I): ----- ----- ----- ----- 0.226 ----- RESID 8 (N): ----- ----- ----- ----- -1.332 ----- RESID 10 (K): ----- ----- ----- ----- -0.054 ----- RESID 11 (T): ----- ----- ----- ----- 0.011 ----- RESID 12 (L): ----- ----- ----- ----- -0.947 ----- RESID 13 (K): ----- ----- ----- ----- -0.549 ----- RESID 15 (E): ----- ----- ----- ----- -0.160 ----- RESID 16 (T): ----- ----- ----- ----- -1.916 ----- RESID 17 (T): ----- ----- ----- ----- 1.199 ----- RESID 18 (T): ----- ----- ----- ----- -0.422 ----- RESID 19 (K): ----- ----- ----- ----- 0.130 ----- RESID 20 (A): ----- ----- ----- ----- 2.375 ----- RESID 21 (V): ----- ----- ----- ----- 0.175 ----- RESID 22 (D): ----- ----- ----- ----- 0.312 ----- RESID 23 (A): ----- ----- ----- ----- -1.125 ----- RESID 24 (E): ----- ----- ----- ----- 0.038 ----- RESID 25 (T): ----- ----- ----- ----- -0.349 ----- RESID 26 (A): ----- ----- ----- ----- -0.062 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.312 ----- RESID 29 (A): ----- ----- ----- ----- -0.843 ----- RESID 30 (F): ----- ----- ----- ----- -0.626 ----- RESID 31 (K): ----- ----- ----- ----- -0.229 ----- RESID 32 (Q): ----- ----- ----- ----- -0.429 ----- RESID 33 (Y): ----- ----- ----- ----- 0.161 ----- RESID 34 (A): ----- ----- ----- ----- -0.407 ----- RESID 35 (N): ----- ----- ----- ----- 0.452 ----- RESID 36 (D): ----- ----- ----- ----- -0.346 ----- RESID 37 (N): ----- ----- ----- ----- 0.512 ----- RESID 39 (V): ----- ----- ----- ----- 0.190 ----- RESID 40 (D): ----- ----- ----- ----- -0.635 ----- RESID 42 (V): ----- ----- ----- ----- 0.437 ----- RESID 43 (W): ----- ----- ----- ----- -1.845 ----- RESID 44 (T): ----- ----- ----- ----- 0.566 ----- RESID 45 (Y): ----- ----- ----- ----- -0.190 ----- RESID 46 (D): ----- ----- ----- ----- 0.525 ----- RESID 47 (D): ----- ----- ----- ----- 1.294 ----- RESID 48 (A): ----- ----- ----- ----- -0.534 ----- RESID 49 (T): ----- ----- ----- ----- 0.000 ----- RESID 50 (K): ----- ----- ----- ----- -0.329 ----- RESID 51 (T): ----- ----- ----- ----- 1.192 ----- RESID 52 (F): ----- ----- ----- ----- 0.692 ----- RESID 53 (T): ----- ----- ----- ----- -0.490 ----- RESID 54 (V): ----- ----- ----- ----- -1.349 ----- RESID 55 (T): ----- ----- ----- ----- 0.679 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 50 Average Difference: 0.117 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.433 0.167 RESID 3 (Y): CB 43.590 43.590 42.376 1.214 RESID 4 (K): CB 36.180 36.180 36.712 -0.532 RESID 5 (L): CB 42.520 42.520 45.209 -2.689 RESID 6 (V): CB 32.840 32.840 33.247 -0.407 RESID 7 (I): CB 39.250 39.250 39.038 0.211 RESID 8 (N): CB 37.790 37.790 38.794 -1.004 RESID 10 (K): CB 32.620 32.620 32.822 -0.202 RESID 11 (T): CB 69.870 69.870 70.177 -0.307 RESID 12 (L): CB 43.370 43.370 44.521 -1.151 RESID 13 (K): CB 34.740 34.740 35.058 -0.318 RESID 15 (E): CB 34.000 34.000 33.539 0.460 RESID 16 (T): CB 69.520 69.520 71.335 -1.815 RESID 17 (T): CB 73.330 73.330 72.282 1.048 RESID 18 (T): CB 69.990 69.990 70.642 -0.652 RESID 19 (K): CB 33.690 33.690 33.562 0.128 RESID 20 (A): CB 23.790 23.790 21.419 2.371 RESID 21 (V): CB 32.040 32.040 31.871 0.169 RESID 22 (D): CB 42.380 42.380 42.073 0.307 RESID 23 (A): CB 17.610 17.610 18.731 -1.121 RESID 24 (E): CB 29.050 29.050 29.012 0.038 RESID 25 (T): CB 67.890 67.890 68.239 -0.349 RESID 26 (A): CB 17.550 17.550 17.611 -0.061 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.321 -0.921 RESID 30 (F): CB 37.630 37.630 38.376 -0.746 RESID 31 (K): CB 31.570 31.570 31.975 -0.405 RESID 32 (Q): CB 28.250 28.250 28.656 -0.406 RESID 33 (Y): CB 38.600 38.600 38.433 0.167 RESID 34 (A): CB 17.860 17.860 18.365 -0.505 RESID 35 (N): CB 38.780 38.780 38.002 0.778 RESID 36 (D): CB 40.030 40.030 40.299 -0.269 RESID 37 (N): CB 40.100 40.100 39.584 0.516 RESID 39 (V): CB 33.390 33.390 34.013 -0.623 RESID 40 (D): CB 42.990 42.990 44.164 -1.174 RESID 42 (V): CB 33.570 33.570 33.313 0.257 RESID 43 (W): CB 30.270 30.270 32.111 -1.841 RESID 44 (T): CB 72.370 72.370 71.804 0.566 RESID 45 (Y): CB 41.580 41.580 41.908 -0.328 RESID 46 (D): CB 43.140 43.140 42.441 0.699 RESID 47 (D): CB 42.180 42.180 40.908 1.272 RESID 48 (A): CB 18.300 18.300 19.011 -0.711 RESID 49 (T): CB 70.190 70.190 70.078 0.112 RESID 50 (K): CB 29.360 29.360 29.708 -0.348 RESID 51 (T): CB 72.110 72.110 70.918 1.192 RESID 52 (F): CB 42.640 42.640 41.947 0.693 RESID 53 (T): CB 70.990 70.990 71.480 -0.490 RESID 54 (V): CB 32.450 32.450 33.799 -1.349 RESID 55 (T): CB 70.810 70.810 70.257 0.553 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.214 ----- RESID 4 (K): ----- ----- ----- ----- -0.532 ----- RESID 5 (L): ----- ----- ----- ----- -2.689 ----- RESID 6 (V): ----- ----- ----- ----- -0.407 ----- RESID 7 (I): ----- ----- ----- ----- 0.211 ----- RESID 8 (N): ----- ----- ----- ----- -1.004 ----- RESID 10 (K): ----- ----- ----- ----- -0.202 ----- RESID 11 (T): ----- ----- ----- ----- -0.307 ----- RESID 12 (L): ----- ----- ----- ----- -1.151 ----- RESID 13 (K): ----- ----- ----- ----- -0.318 ----- RESID 15 (E): ----- ----- ----- ----- 0.460 ----- RESID 16 (T): ----- ----- ----- ----- -1.815 ----- RESID 17 (T): ----- ----- ----- ----- 1.048 ----- RESID 18 (T): ----- ----- ----- ----- -0.652 ----- RESID 19 (K): ----- ----- ----- ----- 0.128 ----- RESID 20 (A): ----- ----- ----- ----- 2.371 ----- RESID 21 (V): ----- ----- ----- ----- 0.169 ----- RESID 22 (D): ----- ----- ----- ----- 0.307 ----- RESID 23 (A): ----- ----- ----- ----- -1.121 ----- RESID 24 (E): ----- ----- ----- ----- 0.038 ----- RESID 25 (T): ----- ----- ----- ----- -0.349 ----- RESID 26 (A): ----- ----- ----- ----- -0.061 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.921 ----- RESID 30 (F): ----- ----- ----- ----- -0.746 ----- RESID 31 (K): ----- ----- ----- ----- -0.405 ----- RESID 32 (Q): ----- ----- ----- ----- -0.406 ----- RESID 33 (Y): ----- ----- ----- ----- 0.167 ----- RESID 34 (A): ----- ----- ----- ----- -0.505 ----- RESID 35 (N): ----- ----- ----- ----- 0.778 ----- RESID 36 (D): ----- ----- ----- ----- -0.269 ----- RESID 37 (N): ----- ----- ----- ----- 0.516 ----- RESID 39 (V): ----- ----- ----- ----- -0.623 ----- RESID 40 (D): ----- ----- ----- ----- -1.174 ----- RESID 42 (V): ----- ----- ----- ----- 0.257 ----- RESID 43 (W): ----- ----- ----- ----- -1.841 ----- RESID 44 (T): ----- ----- ----- ----- 0.566 ----- RESID 45 (Y): ----- ----- ----- ----- -0.328 ----- RESID 46 (D): ----- ----- ----- ----- 0.699 ----- RESID 47 (D): ----- ----- ----- ----- 1.272 ----- RESID 48 (A): ----- ----- ----- ----- -0.711 ----- RESID 49 (T): ----- ----- ----- ----- 0.112 ----- RESID 50 (K): ----- ----- ----- ----- -0.348 ----- RESID 51 (T): ----- ----- ----- ----- 1.192 ----- RESID 52 (F): ----- ----- ----- ----- 0.693 ----- RESID 53 (T): ----- ----- ----- ----- -0.490 ----- RESID 54 (V): ----- ----- ----- ----- -1.349 ----- RESID 55 (T): ----- ----- ----- ----- 0.553 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 50 Average Difference: 0.151 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.783 -0.183 RESID 3 (Y): CB 43.590 43.590 42.440 1.150 RESID 4 (K): CB 36.180 36.180 36.717 -0.537 RESID 5 (L): CB 42.520 42.520 45.214 -2.694 RESID 6 (V): CB 32.840 32.840 33.260 -0.420 RESID 7 (I): CB 39.250 39.250 38.916 0.334 RESID 8 (N): CB 37.790 37.790 37.572 0.218 RESID 10 (K): CB 32.620 32.620 32.739 -0.119 RESID 11 (T): CB 69.870 69.870 69.695 0.175 RESID 12 (L): CB 43.370 43.370 44.287 -0.917 RESID 13 (K): CB 34.740 34.740 35.309 -0.569 RESID 15 (E): CB 34.000 34.000 33.944 0.056 RESID 16 (T): CB 69.520 69.520 70.906 -1.386 RESID 17 (T): CB 73.330 73.330 72.293 1.037 RESID 18 (T): CB 69.990 69.990 70.646 -0.656 RESID 19 (K): CB 33.690 33.690 33.559 0.131 RESID 20 (A): CB 23.790 23.790 21.442 2.348 RESID 21 (V): CB 32.040 32.040 32.084 -0.044 RESID 22 (D): CB 42.380 42.380 41.861 0.519 RESID 23 (A): CB 17.610 17.610 18.731 -1.121 RESID 24 (E): CB 29.050 29.050 29.012 0.038 RESID 25 (T): CB 67.890 67.890 68.239 -0.349 RESID 26 (A): CB 17.550 17.550 17.611 -0.062 RESID 27 (E): CB 29.180 29.180 29.223 -0.043 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.022 -0.622 RESID 30 (F): CB 37.630 37.630 38.315 -0.685 RESID 31 (K): CB 31.570 31.570 31.853 -0.283 RESID 32 (Q): CB 28.250 28.250 28.166 0.084 RESID 33 (Y): CB 38.600 38.600 38.427 0.173 RESID 34 (A): CB 17.860 17.860 18.365 -0.505 RESID 35 (N): CB 38.780 38.780 38.002 0.778 RESID 36 (D): CB 40.030 40.030 40.298 -0.269 RESID 37 (N): CB 40.100 40.100 39.584 0.516 RESID 39 (V): CB 33.390 33.390 33.555 -0.165 RESID 40 (D): CB 42.990 42.990 44.555 -1.565 RESID 42 (V): CB 33.570 33.570 33.304 0.266 RESID 43 (W): CB 30.270 30.270 32.111 -1.841 RESID 44 (T): CB 72.370 72.370 71.805 0.565 RESID 45 (Y): CB 41.580 41.580 41.858 -0.277 RESID 46 (D): CB 43.140 43.140 42.839 0.301 RESID 47 (D): CB 42.180 42.180 40.882 1.298 RESID 48 (A): CB 18.300 18.300 18.747 -0.447 RESID 49 (T): CB 70.190 70.190 70.156 0.034 RESID 50 (K): CB 29.360 29.360 29.695 -0.335 RESID 51 (T): CB 72.110 72.110 70.918 1.192 RESID 52 (F): CB 42.640 42.640 41.943 0.697 RESID 53 (T): CB 70.990 70.990 71.481 -0.492 RESID 54 (V): CB 32.450 32.450 33.803 -1.353 RESID 55 (T): CB 70.810 70.810 70.249 0.561 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.150 ----- RESID 4 (K): ----- ----- ----- ----- -0.537 ----- RESID 5 (L): ----- ----- ----- ----- -2.694 ----- RESID 6 (V): ----- ----- ----- ----- -0.420 ----- RESID 7 (I): ----- ----- ----- ----- 0.334 ----- RESID 8 (N): ----- ----- ----- ----- 0.218 ----- RESID 10 (K): ----- ----- ----- ----- -0.119 ----- RESID 11 (T): ----- ----- ----- ----- 0.175 ----- RESID 12 (L): ----- ----- ----- ----- -0.917 ----- RESID 13 (K): ----- ----- ----- ----- -0.569 ----- RESID 15 (E): ----- ----- ----- ----- 0.056 ----- RESID 16 (T): ----- ----- ----- ----- -1.386 ----- RESID 17 (T): ----- ----- ----- ----- 1.037 ----- RESID 18 (T): ----- ----- ----- ----- -0.656 ----- RESID 19 (K): ----- ----- ----- ----- 0.131 ----- RESID 20 (A): ----- ----- ----- ----- 2.348 ----- RESID 21 (V): ----- ----- ----- ----- -0.044 ----- RESID 22 (D): ----- ----- ----- ----- 0.519 ----- RESID 23 (A): ----- ----- ----- ----- -1.121 ----- RESID 24 (E): ----- ----- ----- ----- 0.038 ----- RESID 25 (T): ----- ----- ----- ----- -0.349 ----- RESID 26 (A): ----- ----- ----- ----- -0.062 ----- RESID 27 (E): ----- ----- ----- ----- -0.043 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.622 ----- RESID 30 (F): ----- ----- ----- ----- -0.685 ----- RESID 31 (K): ----- ----- ----- ----- -0.283 ----- RESID 32 (Q): ----- ----- ----- ----- 0.084 ----- RESID 33 (Y): ----- ----- ----- ----- 0.173 ----- RESID 34 (A): ----- ----- ----- ----- -0.505 ----- RESID 35 (N): ----- ----- ----- ----- 0.778 ----- RESID 36 (D): ----- ----- ----- ----- -0.269 ----- RESID 37 (N): ----- ----- ----- ----- 0.516 ----- RESID 39 (V): ----- ----- ----- ----- -0.165 ----- RESID 40 (D): ----- ----- ----- ----- -1.565 ----- RESID 42 (V): ----- ----- ----- ----- 0.266 ----- RESID 43 (W): ----- ----- ----- ----- -1.841 ----- RESID 44 (T): ----- ----- ----- ----- 0.565 ----- RESID 45 (Y): ----- ----- ----- ----- -0.277 ----- RESID 46 (D): ----- ----- ----- ----- 0.301 ----- RESID 47 (D): ----- ----- ----- ----- 1.298 ----- RESID 48 (A): ----- ----- ----- ----- -0.447 ----- RESID 49 (T): ----- ----- ----- ----- 0.034 ----- RESID 50 (K): ----- ----- ----- ----- -0.335 ----- RESID 51 (T): ----- ----- ----- ----- 1.192 ----- RESID 52 (F): ----- ----- ----- ----- 0.697 ----- RESID 53 (T): ----- ----- ----- ----- -0.492 ----- RESID 54 (V): ----- ----- ----- ----- -1.353 ----- RESID 55 (T): ----- ----- ----- ----- 0.561 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 50 Average Difference: 0.103 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.733 -0.133 RESID 3 (Y): CB 43.590 43.590 42.278 1.312 RESID 4 (K): CB 36.180 36.180 36.577 -0.397 RESID 5 (L): CB 42.520 42.520 45.156 -2.636 RESID 6 (V): CB 32.840 32.840 33.248 -0.408 RESID 7 (I): CB 39.250 39.250 39.010 0.240 RESID 8 (N): CB 37.790 37.790 38.551 -0.761 RESID 10 (K): CB 32.620 32.620 32.832 -0.212 RESID 11 (T): CB 69.870 69.870 70.180 -0.310 RESID 12 (L): CB 43.370 43.370 44.197 -0.827 RESID 13 (K): CB 34.740 34.740 35.047 -0.306 RESID 15 (E): CB 34.000 34.000 33.120 0.880 RESID 16 (T): CB 69.520 69.520 71.382 -1.862 RESID 17 (T): CB 73.330 73.330 70.751 2.579 RESID 18 (T): CB 69.990 69.990 70.275 -0.285 RESID 19 (K): CB 33.690 33.690 33.566 0.124 RESID 20 (A): CB 23.790 23.790 21.442 2.348 RESID 21 (V): CB 32.040 32.040 32.084 -0.044 RESID 22 (D): CB 42.380 42.380 41.865 0.515 RESID 23 (A): CB 17.610 17.610 18.792 -1.182 RESID 24 (E): CB 29.050 29.050 29.041 0.009 RESID 25 (T): CB 67.890 67.890 68.189 -0.299 RESID 26 (A): CB 17.550 17.550 17.660 -0.110 RESID 27 (E): CB 29.180 29.180 29.203 -0.023 RESID 28 (K): CB 32.410 32.410 32.080 0.330 RESID 29 (A): CB 17.400 17.400 18.022 -0.622 RESID 30 (F): CB 37.630 37.630 38.255 -0.625 RESID 31 (K): CB 31.570 31.570 31.863 -0.293 RESID 32 (Q): CB 28.250 28.250 27.970 0.280 RESID 33 (Y): CB 38.600 38.600 38.409 0.191 RESID 34 (A): CB 17.860 17.860 18.365 -0.505 RESID 35 (N): CB 38.780 38.780 38.001 0.779 RESID 36 (D): CB 40.030 40.030 40.299 -0.269 RESID 37 (N): CB 40.100 40.100 39.657 0.443 RESID 39 (V): CB 33.390 33.390 33.269 0.121 RESID 40 (D): CB 42.990 42.990 43.675 -0.685 RESID 42 (V): CB 33.570 33.570 33.125 0.445 RESID 43 (W): CB 30.270 30.270 32.115 -1.845 RESID 44 (T): CB 72.370 72.370 71.809 0.561 RESID 45 (Y): CB 41.580 41.580 41.828 -0.248 RESID 46 (D): CB 43.140 43.140 42.500 0.640 RESID 47 (D): CB 42.180 42.180 40.935 1.245 RESID 48 (A): CB 18.300 18.300 18.957 -0.657 RESID 49 (T): CB 70.190 70.190 70.203 -0.013 RESID 50 (K): CB 29.360 29.360 29.691 -0.331 RESID 51 (T): CB 72.110 72.110 70.919 1.191 RESID 52 (F): CB 42.640 42.640 41.949 0.691 RESID 53 (T): CB 70.990 70.990 71.480 -0.490 RESID 54 (V): CB 32.450 32.450 33.795 -1.345 RESID 55 (T): CB 70.810 70.810 70.203 0.607 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.312 ----- RESID 4 (K): ----- ----- ----- ----- -0.397 ----- RESID 5 (L): ----- ----- ----- ----- -2.636 ----- RESID 6 (V): ----- ----- ----- ----- -0.408 ----- RESID 7 (I): ----- ----- ----- ----- 0.240 ----- RESID 8 (N): ----- ----- ----- ----- -0.761 ----- RESID 10 (K): ----- ----- ----- ----- -0.212 ----- RESID 11 (T): ----- ----- ----- ----- -0.310 ----- RESID 12 (L): ----- ----- ----- ----- -0.827 ----- RESID 13 (K): ----- ----- ----- ----- -0.306 ----- RESID 15 (E): ----- ----- ----- ----- 0.880 ----- RESID 16 (T): ----- ----- ----- ----- -1.862 ----- RESID 17 (T): ----- ----- ----- ----- 2.579 ----- RESID 18 (T): ----- ----- ----- ----- -0.285 ----- RESID 19 (K): ----- ----- ----- ----- 0.124 ----- RESID 20 (A): ----- ----- ----- ----- 2.348 ----- RESID 21 (V): ----- ----- ----- ----- -0.044 ----- RESID 22 (D): ----- ----- ----- ----- 0.515 ----- RESID 23 (A): ----- ----- ----- ----- -1.182 ----- RESID 24 (E): ----- ----- ----- ----- 0.009 ----- RESID 25 (T): ----- ----- ----- ----- -0.299 ----- RESID 26 (A): ----- ----- ----- ----- -0.110 ----- RESID 27 (E): ----- ----- ----- ----- -0.023 ----- RESID 28 (K): ----- ----- ----- ----- 0.330 ----- RESID 29 (A): ----- ----- ----- ----- -0.622 ----- RESID 30 (F): ----- ----- ----- ----- -0.625 ----- RESID 31 (K): ----- ----- ----- ----- -0.293 ----- RESID 32 (Q): ----- ----- ----- ----- 0.280 ----- RESID 33 (Y): ----- ----- ----- ----- 0.191 ----- RESID 34 (A): ----- ----- ----- ----- -0.505 ----- RESID 35 (N): ----- ----- ----- ----- 0.779 ----- RESID 36 (D): ----- ----- ----- ----- -0.269 ----- RESID 37 (N): ----- ----- ----- ----- 0.443 ----- RESID 39 (V): ----- ----- ----- ----- 0.121 ----- RESID 40 (D): ----- ----- ----- ----- -0.685 ----- RESID 42 (V): ----- ----- ----- ----- 0.445 ----- RESID 43 (W): ----- ----- ----- ----- -1.845 ----- RESID 44 (T): ----- ----- ----- ----- 0.561 ----- RESID 45 (Y): ----- ----- ----- ----- -0.248 ----- RESID 46 (D): ----- ----- ----- ----- 0.640 ----- RESID 47 (D): ----- ----- ----- ----- 1.245 ----- RESID 48 (A): ----- ----- ----- ----- -0.657 ----- RESID 49 (T): ----- ----- ----- ----- -0.013 ----- RESID 50 (K): ----- ----- ----- ----- -0.331 ----- RESID 51 (T): ----- ----- ----- ----- 1.191 ----- RESID 52 (F): ----- ----- ----- ----- 0.691 ----- RESID 53 (T): ----- ----- ----- ----- -0.490 ----- RESID 54 (V): ----- ----- ----- ----- -1.345 ----- RESID 55 (T): ----- ----- ----- ----- 0.607 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.920 ppm Count: 50 Average Difference: 0.044 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.551 0.049 RESID 3 (Y): CB 43.590 43.590 42.323 1.267 RESID 4 (K): CB 36.180 36.180 36.573 -0.393 RESID 5 (L): CB 42.520 42.520 45.152 -2.632 RESID 6 (V): CB 32.840 32.840 33.249 -0.409 RESID 7 (I): CB 39.250 39.250 39.026 0.224 RESID 8 (N): CB 37.790 37.790 38.528 -0.738 RESID 10 (K): CB 32.620 32.620 32.746 -0.126 RESID 11 (T): CB 69.870 69.870 69.996 -0.126 RESID 12 (L): CB 43.370 43.370 44.261 -0.892 RESID 13 (K): CB 34.740 34.740 35.053 -0.313 RESID 15 (E): CB 34.000 34.000 33.277 0.723 RESID 16 (T): CB 69.520 69.520 71.074 -1.554 RESID 17 (T): CB 73.330 73.330 72.307 1.023 RESID 18 (T): CB 69.990 69.990 70.650 -0.660 RESID 19 (K): CB 33.690 33.690 33.561 0.129 RESID 20 (A): CB 23.790 23.790 21.413 2.377 RESID 21 (V): CB 32.040 32.040 31.865 0.175 RESID 22 (D): CB 42.380 42.380 42.068 0.312 RESID 23 (A): CB 17.610 17.610 18.736 -1.126 RESID 24 (E): CB 29.050 29.050 29.012 0.038 RESID 25 (T): CB 67.890 67.890 68.239 -0.349 RESID 26 (A): CB 17.550 17.550 17.612 -0.062 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.098 0.312 RESID 29 (A): CB 17.400 17.400 18.276 -0.876 RESID 30 (F): CB 37.630 37.630 38.315 -0.685 RESID 31 (K): CB 31.570 31.570 31.763 -0.193 RESID 32 (Q): CB 28.250 28.250 28.745 -0.495 RESID 33 (Y): CB 38.600 38.600 38.416 0.184 RESID 34 (A): CB 17.860 17.860 18.266 -0.406 RESID 35 (N): CB 38.780 38.780 38.435 0.345 RESID 36 (D): CB 40.030 40.030 40.365 -0.335 RESID 37 (N): CB 40.100 40.100 39.661 0.439 RESID 39 (V): CB 33.390 33.390 33.940 -0.550 RESID 40 (D): CB 42.990 42.990 44.180 -1.190 RESID 42 (V): CB 33.570 33.570 33.122 0.448 RESID 43 (W): CB 30.270 30.270 32.116 -1.846 RESID 44 (T): CB 72.370 72.370 71.806 0.564 RESID 45 (Y): CB 41.580 41.580 41.890 -0.310 RESID 46 (D): CB 43.140 43.140 42.809 0.331 RESID 47 (D): CB 42.180 42.180 40.641 1.539 RESID 48 (A): CB 18.300 18.300 19.023 -0.723 RESID 49 (T): CB 70.190 70.190 70.113 0.077 RESID 50 (K): CB 29.360 29.360 29.687 -0.327 RESID 51 (T): CB 72.110 72.110 70.915 1.195 RESID 52 (F): CB 42.640 42.640 41.947 0.693 RESID 53 (T): CB 70.990 70.990 71.480 -0.490 RESID 54 (V): CB 32.450 32.450 33.797 -1.347 RESID 55 (T): CB 70.810 70.810 70.254 0.556 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.267 ----- RESID 4 (K): ----- ----- ----- ----- -0.393 ----- RESID 5 (L): ----- ----- ----- ----- -2.632 ----- RESID 6 (V): ----- ----- ----- ----- -0.409 ----- RESID 7 (I): ----- ----- ----- ----- 0.224 ----- RESID 8 (N): ----- ----- ----- ----- -0.738 ----- RESID 10 (K): ----- ----- ----- ----- -0.126 ----- RESID 11 (T): ----- ----- ----- ----- -0.126 ----- RESID 12 (L): ----- ----- ----- ----- -0.892 ----- RESID 13 (K): ----- ----- ----- ----- -0.313 ----- RESID 15 (E): ----- ----- ----- ----- 0.723 ----- RESID 16 (T): ----- ----- ----- ----- -1.554 ----- RESID 17 (T): ----- ----- ----- ----- 1.023 ----- RESID 18 (T): ----- ----- ----- ----- -0.660 ----- RESID 19 (K): ----- ----- ----- ----- 0.129 ----- RESID 20 (A): ----- ----- ----- ----- 2.377 ----- RESID 21 (V): ----- ----- ----- ----- 0.175 ----- RESID 22 (D): ----- ----- ----- ----- 0.312 ----- RESID 23 (A): ----- ----- ----- ----- -1.126 ----- RESID 24 (E): ----- ----- ----- ----- 0.038 ----- RESID 25 (T): ----- ----- ----- ----- -0.349 ----- RESID 26 (A): ----- ----- ----- ----- -0.062 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.312 ----- RESID 29 (A): ----- ----- ----- ----- -0.876 ----- RESID 30 (F): ----- ----- ----- ----- -0.685 ----- RESID 31 (K): ----- ----- ----- ----- -0.193 ----- RESID 32 (Q): ----- ----- ----- ----- -0.495 ----- RESID 33 (Y): ----- ----- ----- ----- 0.184 ----- RESID 34 (A): ----- ----- ----- ----- -0.406 ----- RESID 35 (N): ----- ----- ----- ----- 0.345 ----- RESID 36 (D): ----- ----- ----- ----- -0.335 ----- RESID 37 (N): ----- ----- ----- ----- 0.439 ----- RESID 39 (V): ----- ----- ----- ----- -0.550 ----- RESID 40 (D): ----- ----- ----- ----- -1.190 ----- RESID 42 (V): ----- ----- ----- ----- 0.448 ----- RESID 43 (W): ----- ----- ----- ----- -1.846 ----- RESID 44 (T): ----- ----- ----- ----- 0.564 ----- RESID 45 (Y): ----- ----- ----- ----- -0.310 ----- RESID 46 (D): ----- ----- ----- ----- 0.331 ----- RESID 47 (D): ----- ----- ----- ----- 1.539 ----- RESID 48 (A): ----- ----- ----- ----- -0.723 ----- RESID 49 (T): ----- ----- ----- ----- 0.077 ----- RESID 50 (K): ----- ----- ----- ----- -0.327 ----- RESID 51 (T): ----- ----- ----- ----- 1.195 ----- RESID 52 (F): ----- ----- ----- ----- 0.693 ----- RESID 53 (T): ----- ----- ----- ----- -0.490 ----- RESID 54 (V): ----- ----- ----- ----- -1.347 ----- RESID 55 (T): ----- ----- ----- ----- 0.556 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 50 Average Difference: 0.124 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.283 0.317 RESID 3 (Y): CB 43.590 43.590 42.304 1.286 RESID 4 (K): CB 36.180 36.180 36.572 -0.392 RESID 5 (L): CB 42.520 42.520 45.155 -2.635 RESID 6 (V): CB 32.840 32.840 33.246 -0.406 RESID 7 (I): CB 39.250 39.250 39.018 0.232 RESID 8 (N): CB 37.790 37.790 38.613 -0.823 RESID 10 (K): CB 32.620 32.620 32.766 -0.146 RESID 11 (T): CB 69.870 69.870 70.000 -0.130 RESID 12 (L): CB 43.370 43.370 44.009 -0.639 RESID 13 (K): CB 34.740 34.740 35.249 -0.509 RESID 15 (E): CB 34.000 34.000 33.273 0.727 RESID 16 (T): CB 69.520 69.520 71.465 -1.945 RESID 17 (T): CB 73.330 73.330 70.603 2.727 RESID 18 (T): CB 69.990 69.990 70.437 -0.447 RESID 19 (K): CB 33.690 33.690 33.567 0.123 RESID 20 (A): CB 23.790 23.790 21.415 2.375 RESID 21 (V): CB 32.040 32.040 31.866 0.174 RESID 22 (D): CB 42.380 42.380 42.073 0.307 RESID 23 (A): CB 17.610 17.610 18.796 -1.186 RESID 24 (E): CB 29.050 29.050 28.990 0.060 RESID 25 (T): CB 67.890 67.890 68.198 -0.308 RESID 26 (A): CB 17.550 17.550 17.612 -0.062 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.022 -0.622 RESID 30 (F): CB 37.630 37.630 38.315 -0.684 RESID 31 (K): CB 31.570 31.570 31.906 -0.336 RESID 32 (Q): CB 28.250 28.250 27.981 0.269 RESID 33 (Y): CB 38.600 38.600 38.412 0.188 RESID 34 (A): CB 17.860 17.860 18.267 -0.407 RESID 35 (N): CB 38.780 38.780 38.357 0.423 RESID 36 (D): CB 40.030 40.030 40.372 -0.342 RESID 37 (N): CB 40.100 40.100 39.660 0.440 RESID 39 (V): CB 33.390 33.390 33.816 -0.425 RESID 40 (D): CB 42.990 42.990 44.121 -1.131 RESID 42 (V): CB 33.570 33.570 33.123 0.447 RESID 43 (W): CB 30.270 30.270 32.117 -1.847 RESID 44 (T): CB 72.370 72.370 71.805 0.565 RESID 45 (Y): CB 41.580 41.580 41.906 -0.326 RESID 46 (D): CB 43.140 43.140 42.511 0.629 RESID 47 (D): CB 42.180 42.180 40.914 1.266 RESID 48 (A): CB 18.300 18.300 19.015 -0.715 RESID 49 (T): CB 70.190 70.190 70.079 0.111 RESID 50 (K): CB 29.360 29.360 29.692 -0.332 RESID 51 (T): CB 72.110 72.110 70.918 1.192 RESID 52 (F): CB 42.640 42.640 41.953 0.687 RESID 53 (T): CB 70.990 70.990 71.479 -0.489 RESID 54 (V): CB 32.450 32.450 33.798 -1.348 RESID 55 (T): CB 70.810 70.810 70.250 0.560 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.286 ----- RESID 4 (K): ----- ----- ----- ----- -0.392 ----- RESID 5 (L): ----- ----- ----- ----- -2.635 ----- RESID 6 (V): ----- ----- ----- ----- -0.406 ----- RESID 7 (I): ----- ----- ----- ----- 0.232 ----- RESID 8 (N): ----- ----- ----- ----- -0.823 ----- RESID 10 (K): ----- ----- ----- ----- -0.146 ----- RESID 11 (T): ----- ----- ----- ----- -0.130 ----- RESID 12 (L): ----- ----- ----- ----- -0.639 ----- RESID 13 (K): ----- ----- ----- ----- -0.509 ----- RESID 15 (E): ----- ----- ----- ----- 0.727 ----- RESID 16 (T): ----- ----- ----- ----- -1.945 ----- RESID 17 (T): ----- ----- ----- ----- 2.727 ----- RESID 18 (T): ----- ----- ----- ----- -0.447 ----- RESID 19 (K): ----- ----- ----- ----- 0.123 ----- RESID 20 (A): ----- ----- ----- ----- 2.375 ----- RESID 21 (V): ----- ----- ----- ----- 0.174 ----- RESID 22 (D): ----- ----- ----- ----- 0.307 ----- RESID 23 (A): ----- ----- ----- ----- -1.186 ----- RESID 24 (E): ----- ----- ----- ----- 0.060 ----- RESID 25 (T): ----- ----- ----- ----- -0.308 ----- RESID 26 (A): ----- ----- ----- ----- -0.062 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.622 ----- RESID 30 (F): ----- ----- ----- ----- -0.684 ----- RESID 31 (K): ----- ----- ----- ----- -0.336 ----- RESID 32 (Q): ----- ----- ----- ----- 0.269 ----- RESID 33 (Y): ----- ----- ----- ----- 0.188 ----- RESID 34 (A): ----- ----- ----- ----- -0.407 ----- RESID 35 (N): ----- ----- ----- ----- 0.423 ----- RESID 36 (D): ----- ----- ----- ----- -0.342 ----- RESID 37 (N): ----- ----- ----- ----- 0.440 ----- RESID 39 (V): ----- ----- ----- ----- -0.425 ----- RESID 40 (D): ----- ----- ----- ----- -1.131 ----- RESID 42 (V): ----- ----- ----- ----- 0.447 ----- RESID 43 (W): ----- ----- ----- ----- -1.847 ----- RESID 44 (T): ----- ----- ----- ----- 0.565 ----- RESID 45 (Y): ----- ----- ----- ----- -0.326 ----- RESID 46 (D): ----- ----- ----- ----- 0.629 ----- RESID 47 (D): ----- ----- ----- ----- 1.266 ----- RESID 48 (A): ----- ----- ----- ----- -0.715 ----- RESID 49 (T): ----- ----- ----- ----- 0.111 ----- RESID 50 (K): ----- ----- ----- ----- -0.332 ----- RESID 51 (T): ----- ----- ----- ----- 1.192 ----- RESID 52 (F): ----- ----- ----- ----- 0.687 ----- RESID 53 (T): ----- ----- ----- ----- -0.489 ----- RESID 54 (V): ----- ----- ----- ----- -1.348 ----- RESID 55 (T): ----- ----- ----- ----- 0.560 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 50 Average Difference: 0.065 +/- 0.944 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.567 0.033 RESID 3 (Y): CB 43.590 43.590 42.440 1.150 RESID 4 (K): CB 36.180 36.180 36.721 -0.541 RESID 5 (L): CB 42.520 42.520 45.216 -2.696 RESID 6 (V): CB 32.840 32.840 33.253 -0.413 RESID 7 (I): CB 39.250 39.250 39.007 0.243 RESID 8 (N): CB 37.790 37.790 39.226 -1.436 RESID 10 (K): CB 32.620 32.620 32.639 -0.019 RESID 11 (T): CB 69.870 69.870 69.809 0.061 RESID 12 (L): CB 43.370 43.370 44.337 -0.967 RESID 13 (K): CB 34.740 34.740 35.251 -0.510 RESID 15 (E): CB 34.000 34.000 34.447 -0.447 RESID 16 (T): CB 69.520 69.520 71.320 -1.800 RESID 17 (T): CB 73.330 73.330 72.149 1.181 RESID 18 (T): CB 69.990 69.990 70.420 -0.430 RESID 19 (K): CB 33.690 33.690 33.558 0.132 RESID 20 (A): CB 23.790 23.790 21.440 2.350 RESID 21 (V): CB 32.040 32.040 32.080 -0.040 RESID 22 (D): CB 42.380 42.380 41.853 0.527 RESID 23 (A): CB 17.610 17.610 18.735 -1.125 RESID 24 (E): CB 29.050 29.050 29.013 0.037 RESID 25 (T): CB 67.890 67.890 68.239 -0.349 RESID 26 (A): CB 17.550 17.550 17.611 -0.061 RESID 27 (E): CB 29.180 29.180 29.221 -0.041 RESID 28 (K): CB 32.410 32.410 32.098 0.312 RESID 29 (A): CB 17.400 17.400 18.317 -0.917 RESID 30 (F): CB 37.630 37.630 38.342 -0.712 RESID 31 (K): CB 31.570 31.570 31.970 -0.400 RESID 32 (Q): CB 28.250 28.250 28.684 -0.434 RESID 33 (Y): CB 38.600 38.600 38.424 0.176 RESID 34 (A): CB 17.860 17.860 18.365 -0.505 RESID 35 (N): CB 38.780 38.780 38.001 0.779 RESID 36 (D): CB 40.030 40.030 40.300 -0.270 RESID 37 (N): CB 40.100 40.100 39.584 0.516 RESID 39 (V): CB 33.390 33.390 33.355 0.035 RESID 40 (D): CB 42.990 42.990 43.641 -0.651 RESID 42 (V): CB 33.570 33.570 33.127 0.444 RESID 43 (W): CB 30.270 30.270 32.109 -1.839 RESID 44 (T): CB 72.370 72.370 71.805 0.566 RESID 45 (Y): CB 41.580 41.580 41.901 -0.321 RESID 46 (D): CB 43.140 43.140 42.611 0.529 RESID 47 (D): CB 42.180 42.180 40.930 1.250 RESID 48 (A): CB 18.300 18.300 19.012 -0.712 RESID 49 (T): CB 70.190 70.190 70.080 0.110 RESID 50 (K): CB 29.360 29.360 29.702 -0.342 RESID 51 (T): CB 72.110 72.110 70.919 1.191 RESID 52 (F): CB 42.640 42.640 41.951 0.689 RESID 53 (T): CB 70.990 70.990 71.479 -0.489 RESID 54 (V): CB 32.450 32.450 33.796 -1.346 RESID 55 (T): CB 70.810 70.810 70.151 0.659 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.150 ----- RESID 4 (K): ----- ----- ----- ----- -0.541 ----- RESID 5 (L): ----- ----- ----- ----- -2.696 ----- RESID 6 (V): ----- ----- ----- ----- -0.413 ----- RESID 7 (I): ----- ----- ----- ----- 0.243 ----- RESID 8 (N): ----- ----- ----- ----- -1.436 ----- RESID 10 (K): ----- ----- ----- ----- -0.019 ----- RESID 11 (T): ----- ----- ----- ----- 0.061 ----- RESID 12 (L): ----- ----- ----- ----- -0.967 ----- RESID 13 (K): ----- ----- ----- ----- -0.510 ----- RESID 15 (E): ----- ----- ----- ----- -0.447 ----- RESID 16 (T): ----- ----- ----- ----- -1.800 ----- RESID 17 (T): ----- ----- ----- ----- 1.181 ----- RESID 18 (T): ----- ----- ----- ----- -0.430 ----- RESID 19 (K): ----- ----- ----- ----- 0.132 ----- RESID 20 (A): ----- ----- ----- ----- 2.350 ----- RESID 21 (V): ----- ----- ----- ----- -0.040 ----- RESID 22 (D): ----- ----- ----- ----- 0.527 ----- RESID 23 (A): ----- ----- ----- ----- -1.125 ----- RESID 24 (E): ----- ----- ----- ----- 0.037 ----- RESID 25 (T): ----- ----- ----- ----- -0.349 ----- RESID 26 (A): ----- ----- ----- ----- -0.061 ----- RESID 27 (E): ----- ----- ----- ----- -0.041 ----- RESID 28 (K): ----- ----- ----- ----- 0.312 ----- RESID 29 (A): ----- ----- ----- ----- -0.917 ----- RESID 30 (F): ----- ----- ----- ----- -0.712 ----- RESID 31 (K): ----- ----- ----- ----- -0.400 ----- RESID 32 (Q): ----- ----- ----- ----- -0.434 ----- RESID 33 (Y): ----- ----- ----- ----- 0.176 ----- RESID 34 (A): ----- ----- ----- ----- -0.505 ----- RESID 35 (N): ----- ----- ----- ----- 0.779 ----- RESID 36 (D): ----- ----- ----- ----- -0.270 ----- RESID 37 (N): ----- ----- ----- ----- 0.516 ----- RESID 39 (V): ----- ----- ----- ----- 0.035 ----- RESID 40 (D): ----- ----- ----- ----- -0.651 ----- RESID 42 (V): ----- ----- ----- ----- 0.444 ----- RESID 43 (W): ----- ----- ----- ----- -1.839 ----- RESID 44 (T): ----- ----- ----- ----- 0.566 ----- RESID 45 (Y): ----- ----- ----- ----- -0.321 ----- RESID 46 (D): ----- ----- ----- ----- 0.529 ----- RESID 47 (D): ----- ----- ----- ----- 1.250 ----- RESID 48 (A): ----- ----- ----- ----- -0.712 ----- RESID 49 (T): ----- ----- ----- ----- 0.110 ----- RESID 50 (K): ----- ----- ----- ----- -0.342 ----- RESID 51 (T): ----- ----- ----- ----- 1.191 ----- RESID 52 (F): ----- ----- ----- ----- 0.689 ----- RESID 53 (T): ----- ----- ----- ----- -0.489 ----- RESID 54 (V): ----- ----- ----- ----- -1.346 ----- RESID 55 (T): ----- ----- ----- ----- 0.659 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.882 ppm Count: 50 Average Difference: 0.137 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): CB 30.600 30.600 30.436 0.165 RESID 3 (Y): CB 43.590 43.590 42.271 1.319 RESID 4 (K): CB 36.180 36.180 36.567 -0.387 RESID 5 (L): CB 42.520 42.520 45.151 -2.631 RESID 6 (V): CB 32.840 32.840 33.252 -0.412 RESID 7 (I): CB 39.250 39.250 38.979 0.271 RESID 8 (N): CB 37.790 37.790 39.367 -1.577 RESID 10 (K): CB 32.620 32.620 32.775 -0.155 RESID 11 (T): CB 69.870 69.870 70.088 -0.218 RESID 12 (L): CB 43.370 43.370 44.006 -0.636 RESID 13 (K): CB 34.740 34.740 35.256 -0.516 RESID 15 (E): CB 34.000 34.000 34.141 -0.141 RESID 16 (T): CB 69.520 69.520 71.076 -1.556 RESID 17 (T): CB 73.330 73.330 72.274 1.056 RESID 18 (T): CB 69.990 69.990 70.644 -0.654 RESID 19 (K): CB 33.690 33.690 33.561 0.129 RESID 20 (A): CB 23.790 23.790 21.420 2.370 RESID 21 (V): CB 32.040 32.040 31.870 0.170 RESID 22 (D): CB 42.380 42.380 42.076 0.304 RESID 23 (A): CB 17.610 17.610 18.791 -1.181 RESID 24 (E): CB 29.050 29.050 28.990 0.060 RESID 25 (T): CB 67.890 67.890 68.198 -0.308 RESID 26 (A): CB 17.550 17.550 17.611 -0.061 RESID 27 (E): CB 29.180 29.180 29.222 -0.042 RESID 28 (K): CB 32.410 32.410 32.097 0.313 RESID 29 (A): CB 17.400 17.400 18.022 -0.622 RESID 30 (F): CB 37.630 37.630 38.316 -0.686 RESID 31 (K): CB 31.570 31.570 31.858 -0.288 RESID 32 (Q): CB 28.250 28.250 28.079 0.171 RESID 33 (Y): CB 38.600 38.600 38.420 0.180 RESID 34 (A): CB 17.860 17.860 18.365 -0.505 RESID 35 (N): CB 38.780 38.780 38.003 0.777 RESID 36 (D): CB 40.030 40.030 40.299 -0.269 RESID 37 (N): CB 40.100 40.100 39.661 0.439 RESID 39 (V): CB 33.390 33.390 33.851 -0.461 RESID 40 (D): CB 42.990 42.990 44.752 -1.762 RESID 42 (V): CB 33.570 33.570 33.110 0.460 RESID 43 (W): CB 30.270 30.270 32.113 -1.843 RESID 44 (T): CB 72.370 72.370 71.806 0.564 RESID 45 (Y): CB 41.580 41.580 41.897 -0.317 RESID 46 (D): CB 43.140 43.140 42.671 0.469 RESID 47 (D): CB 42.180 42.180 40.943 1.237 RESID 48 (A): CB 18.300 18.300 18.888 -0.588 RESID 49 (T): CB 70.190 70.190 69.939 0.251 RESID 50 (K): CB 29.360 29.360 29.703 -0.343 RESID 51 (T): CB 72.110 72.110 70.918 1.192 RESID 52 (F): CB 42.640 42.640 41.948 0.692 RESID 53 (T): CB 70.990 70.990 71.480 -0.490 RESID 54 (V): CB 32.450 32.450 33.798 -1.348 RESID 55 (T): CB 70.810 70.810 70.244 0.566 N HA C CA CB H RESID 3 (Y): ----- ----- ----- ----- 1.319 ----- RESID 4 (K): ----- ----- ----- ----- -0.387 ----- RESID 5 (L): ----- ----- ----- ----- -2.631 ----- RESID 6 (V): ----- ----- ----- ----- -0.412 ----- RESID 7 (I): ----- ----- ----- ----- 0.271 ----- RESID 8 (N): ----- ----- ----- ----- -1.577 ----- RESID 10 (K): ----- ----- ----- ----- -0.155 ----- RESID 11 (T): ----- ----- ----- ----- -0.218 ----- RESID 12 (L): ----- ----- ----- ----- -0.636 ----- RESID 13 (K): ----- ----- ----- ----- -0.516 ----- RESID 15 (E): ----- ----- ----- ----- -0.141 ----- RESID 16 (T): ----- ----- ----- ----- -1.556 ----- RESID 17 (T): ----- ----- ----- ----- 1.056 ----- RESID 18 (T): ----- ----- ----- ----- -0.654 ----- RESID 19 (K): ----- ----- ----- ----- 0.129 ----- RESID 20 (A): ----- ----- ----- ----- 2.370 ----- RESID 21 (V): ----- ----- ----- ----- 0.170 ----- RESID 22 (D): ----- ----- ----- ----- 0.304 ----- RESID 23 (A): ----- ----- ----- ----- -1.181 ----- RESID 24 (E): ----- ----- ----- ----- 0.060 ----- RESID 25 (T): ----- ----- ----- ----- -0.308 ----- RESID 26 (A): ----- ----- ----- ----- -0.061 ----- RESID 27 (E): ----- ----- ----- ----- -0.042 ----- RESID 28 (K): ----- ----- ----- ----- 0.313 ----- RESID 29 (A): ----- ----- ----- ----- -0.622 ----- RESID 30 (F): ----- ----- ----- ----- -0.686 ----- RESID 31 (K): ----- ----- ----- ----- -0.288 ----- RESID 32 (Q): ----- ----- ----- ----- 0.171 ----- RESID 33 (Y): ----- ----- ----- ----- 0.180 ----- RESID 34 (A): ----- ----- ----- ----- -0.505 ----- RESID 35 (N): ----- ----- ----- ----- 0.777 ----- RESID 36 (D): ----- ----- ----- ----- -0.269 ----- RESID 37 (N): ----- ----- ----- ----- 0.439 ----- RESID 39 (V): ----- ----- ----- ----- -0.461 ----- RESID 40 (D): ----- ----- ----- ----- -1.762 ----- RESID 42 (V): ----- ----- ----- ----- 0.460 ----- RESID 43 (W): ----- ----- ----- ----- -1.843 ----- RESID 44 (T): ----- ----- ----- ----- 0.564 ----- RESID 45 (Y): ----- ----- ----- ----- -0.317 ----- RESID 46 (D): ----- ----- ----- ----- 0.469 ----- RESID 47 (D): ----- ----- ----- ----- 1.237 ----- RESID 48 (A): ----- ----- ----- ----- -0.588 ----- RESID 49 (T): ----- ----- ----- ----- 0.251 ----- RESID 50 (K): ----- ----- ----- ----- -0.343 ----- RESID 51 (T): ----- ----- ----- ----- 1.192 ----- RESID 52 (F): ----- ----- ----- ----- 0.692 ----- RESID 53 (T): ----- ----- ----- ----- -0.490 ----- RESID 54 (V): ----- ----- ----- ----- -1.348 ----- RESID 55 (T): ----- ----- ----- ----- 0.566 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 50 Average Difference: 0.137 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm