For BMRB entry 18963: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.505 -0.025 RESID 3 (M): HA 4.100 4.100 4.351 -0.251 RESID 3 (M): H 8.340 8.340 8.638 -0.298 RESID 4 (D): HA 4.960 4.960 5.049 -0.089 RESID 4 (D): H 8.430 8.430 8.737 -0.307 RESID 5 (P): HA 4.410 4.410 4.720 -0.310 RESID 6 (N): HA 4.860 4.860 4.769 0.091 RESID 6 (N): H 8.660 8.660 8.405 0.255 RESID 7 (A): HA 4.050 4.050 4.582 -0.532 RESID 7 (A): H 7.140 7.140 7.721 -0.581 RESID 8 (L): HA 3.880 3.880 4.366 -0.486 RESID 8 (L): H 7.780 7.780 7.816 -0.036 RESID 9 (Y): HA 4.830 4.830 4.483 0.347 RESID 9 (Y): H 7.800 7.800 8.384 -0.584 RESID 10 (C): HA 3.930 3.930 4.118 -0.188 RESID 10 (C): H 7.760 7.760 8.238 -0.478 RESID 11 (I): HA 4.440 4.440 3.940 0.500 RESID 11 (I): H 10.080 10.080 8.706 1.374 RESID 12 (C): HA 4.640 4.640 4.564 0.076 RESID 12 (C): H 7.590 7.590 7.881 -0.291 RESID 13 (R): HA 3.890 3.890 3.989 -0.099 RESID 13 (R): H 7.690 7.690 8.231 -0.541 RESID 14 (Q): HA 5.060 5.060 4.828 0.232 RESID 14 (Q): H 8.110 8.110 8.260 -0.150 RESID 15 (P): HA 5.250 5.250 4.886 0.364 RESID 16 (H): HA 4.470 4.470 4.507 -0.037 RESID 16 (H): H 9.800 9.800 8.954 0.846 RESID 17 (N): HA 4.170 4.170 4.339 -0.169 RESID 17 (N): H 8.450 8.450 8.514 -0.064 RESID 18 (N): HA 4.210 4.210 4.841 -0.631 RESID 18 (N): H 9.010 9.010 8.041 0.969 RESID 19 (R): HA 4.430 4.430 4.573 -0.143 RESID 19 (R): H 7.710 7.710 8.143 -0.433 RESID 20 (F): HA 4.510 4.510 4.453 0.057 RESID 20 (F): H 8.680 8.680 8.648 0.032 RESID 21 (M): HA 5.310 5.310 5.008 0.302 RESID 21 (M): H 7.880 7.880 7.333 0.547 RESID 22 (I): HA 4.390 4.390 4.466 -0.076 RESID 22 (I): H 9.180 9.180 9.151 0.029 RESID 23 (C): HA 4.390 4.390 4.197 0.193 RESID 23 (C): H 8.000 8.000 8.037 -0.037 RESID 24 (C): HA 4.550 4.550 5.021 -0.471 RESID 24 (C): H 8.750 8.750 8.962 -0.212 RESID 25 (D): H 9.390 9.390 8.411 0.979 RESID 26 (R): HA 4.520 4.520 4.135 0.385 RESID 26 (R): H 9.390 9.390 8.254 1.136 RESID 27 (C): HA 4.770 4.770 4.803 -0.033 RESID 27 (C): H 8.550 8.550 7.834 0.716 RESID 28 (E): HA 4.180 4.180 3.965 0.215 RESID 28 (E): H 7.660 7.660 8.218 -0.558 RESID 29 (E): HA 4.630 4.630 4.557 0.073 RESID 29 (E): H 8.220 8.220 7.820 0.400 RESID 30 (W): HA 4.840 4.840 5.461 -0.621 RESID 30 (W): H 8.250 8.250 8.064 0.186 RESID 31 (F): HA 4.580 4.580 4.796 -0.216 RESID 31 (F): H 9.210 9.210 9.346 -0.136 RESID 32 (H): HA 5.170 5.170 5.165 0.005 RESID 32 (H): H 9.740 9.740 8.719 1.021 RESID 33 (G): H 9.090 9.090 8.760 0.330 RESID 34 (D): HA 4.400 4.400 4.528 -0.128 RESID 34 (D): H 9.110 9.110 8.551 0.559 RESID 35 (C): HA 4.230 4.230 4.380 -0.150 RESID 35 (C): H 7.660 7.660 8.186 -0.526 RESID 36 (V): HA 4.630 4.630 4.214 0.416 RESID 36 (V): H 7.360 7.360 8.492 -1.132 RESID 37 (G): H 7.670 7.670 7.988 -0.318 RESID 38 (I): HA 4.340 4.340 4.105 0.235 RESID 38 (I): H 8.510 8.510 8.093 0.417 RESID 39 (S): HA 4.450 4.450 4.590 -0.140 RESID 39 (S): H 8.010 8.010 8.205 -0.195 RESID 40 (E): HA 2.620 2.620 2.952 -0.332 RESID 40 (E): H 8.660 8.660 8.965 -0.305 RESID 41 (A): HA 3.940 3.940 4.140 -0.200 RESID 41 (A): H 8.120 8.120 8.237 -0.117 RESID 42 (R): HA 4.100 4.100 4.078 0.022 RESID 42 (R): H 7.840 7.840 7.337 0.503 RESID 43 (G): H 8.840 8.840 8.704 0.136 RESID 44 (R): HA 4.240 4.240 4.260 -0.020 RESID 44 (R): H 8.240 8.240 7.527 0.713 RESID 45 (L): HA 4.140 4.140 4.129 0.011 RESID 45 (L): H 7.610 7.610 7.521 0.089 RESID 46 (L): HA 4.110 4.110 3.914 0.196 RESID 46 (L): H 8.150 8.150 7.839 0.311 RESID 47 (E): HA 4.190 4.190 4.149 0.041 RESID 47 (E): H 7.800 7.800 7.777 0.023 RESID 48 (R): HA 4.160 4.160 4.299 -0.139 RESID 48 (R): H 8.250 8.250 7.706 0.544 RESID 49 (N): HA 4.740 4.740 4.766 -0.026 RESID 49 (N): H 8.280 8.280 8.113 0.167 RESID 50 (G): H 8.060 8.060 7.949 0.111 RESID 51 (E): HA 4.360 4.360 4.444 -0.084 RESID 51 (E): H 8.180 8.180 7.967 0.213 RESID 52 (D): HA 4.650 4.650 4.326 0.324 RESID 52 (D): H 8.350 8.350 8.529 -0.179 RESID 53 (Y): HA 4.490 4.490 4.516 -0.026 RESID 53 (Y): H 9.200 9.200 7.913 1.287 RESID 54 (I): HA 4.650 4.650 4.096 0.554 RESID 54 (I): H 6.790 6.790 7.262 -0.472 RESID 55 (C): HA 4.320 4.320 4.242 0.078 RESID 55 (C): H 9.070 9.070 8.101 0.969 RESID 56 (P): HA 4.200 4.200 4.140 0.060 RESID 57 (N): HA 4.570 4.570 4.614 -0.044 RESID 57 (N): H 8.370 8.370 7.834 0.536 RESID 58 (C): HA 4.030 4.030 4.412 -0.382 RESID 58 (C): H 8.300 8.300 7.800 0.500 RESID 59 (T): HA 3.860 3.860 3.955 -0.095 RESID 59 (T): H 7.600 7.600 7.711 -0.111 RESID 60 (I): HA 4.210 4.210 4.491 -0.281 RESID 60 (I): H 7.480 7.480 7.691 -0.211 N HA C CA CB H RESID 3 (M): ----- -0.251 ----- ----- ----- -0.298 RESID 4 (D): ----- -0.089 ----- ----- ----- -0.307 RESID 5 (P): ----- -0.310 ----- ----- ----- ----- RESID 6 (N): ----- 0.091 ----- ----- ----- 0.255 RESID 7 (A): ----- -0.532 ----- ----- ----- -0.581 RESID 8 (L): ----- -0.486 ----- ----- ----- -0.036 RESID 9 (Y): ----- 0.347 ----- ----- ----- -0.584 RESID 10 (C): ----- -0.188 ----- ----- ----- -0.478 RESID 11 (I): ----- 0.500 ----- ----- ----- 1.374 RESID 12 (C): ----- 0.076 ----- ----- ----- -0.291 RESID 13 (R): ----- -0.099 ----- ----- ----- -0.541 RESID 14 (Q): ----- 0.232 ----- ----- ----- -0.150 RESID 15 (P): ----- 0.364 ----- ----- ----- ----- RESID 16 (H): ----- -0.037 ----- ----- ----- 0.846 RESID 17 (N): ----- -0.169 ----- ----- ----- -0.064 RESID 18 (N): ----- -0.631 ----- ----- ----- 0.969 RESID 19 (R): ----- -0.143 ----- ----- ----- -0.433 RESID 20 (F): ----- 0.057 ----- ----- ----- 0.032 RESID 21 (M): ----- 0.302 ----- ----- ----- 0.547 RESID 22 (I): ----- -0.076 ----- ----- ----- 0.029 RESID 23 (C): ----- 0.193 ----- ----- ----- -0.037 RESID 24 (C): ----- -0.471 ----- ----- ----- -0.212 RESID 25 (D): ----- ----- ----- ----- ----- 0.979 RESID 26 (R): ----- 0.385 ----- ----- ----- 1.136 RESID 27 (C): ----- -0.033 ----- ----- ----- 0.716 RESID 28 (E): ----- 0.215 ----- ----- ----- -0.558 RESID 29 (E): ----- 0.073 ----- ----- ----- 0.400 RESID 30 (W): ----- -0.621 ----- ----- ----- 0.186 RESID 31 (F): ----- -0.216 ----- ----- ----- -0.136 RESID 32 (H): ----- 0.005 ----- ----- ----- 1.021 RESID 33 (G): ----- ----- ----- ----- ----- 0.330 RESID 34 (D): ----- -0.128 ----- ----- ----- 0.559 RESID 35 (C): ----- -0.150 ----- ----- ----- -0.526 RESID 36 (V): ----- 0.416 ----- ----- ----- -1.132 RESID 37 (G): ----- ----- ----- ----- ----- -0.318 RESID 38 (I): ----- 0.235 ----- ----- ----- 0.417 RESID 39 (S): ----- -0.140 ----- ----- ----- -0.195 RESID 40 (E): ----- -0.332 ----- ----- ----- -0.305 RESID 41 (A): ----- -0.200 ----- ----- ----- -0.117 RESID 42 (R): ----- 0.022 ----- ----- ----- 0.503 RESID 43 (G): ----- ----- ----- ----- ----- 0.136 RESID 44 (R): ----- -0.020 ----- ----- ----- 0.713 RESID 45 (L): ----- 0.011 ----- ----- ----- 0.089 RESID 46 (L): ----- 0.196 ----- ----- ----- 0.311 RESID 47 (E): ----- 0.041 ----- ----- ----- 0.023 RESID 48 (R): ----- -0.139 ----- ----- ----- 0.544 RESID 49 (N): ----- -0.026 ----- ----- ----- 0.167 RESID 50 (G): ----- ----- ----- ----- ----- 0.111 RESID 51 (E): ----- -0.084 ----- ----- ----- 0.213 RESID 52 (D): ----- 0.324 ----- ----- ----- -0.179 RESID 53 (Y): ----- -0.026 ----- ----- ----- 1.287 RESID 54 (I): ----- 0.554 ----- ----- ----- -0.472 RESID 55 (C): ----- 0.078 ----- ----- ----- 0.969 RESID 56 (P): ----- 0.060 ----- ----- ----- ----- RESID 57 (N): ----- -0.044 ----- ----- ----- 0.536 RESID 58 (C): ----- -0.382 ----- ----- ----- 0.500 RESID 59 (T): ----- -0.095 ----- ----- ----- -0.111 RESID 60 (I): ----- -0.281 ----- ----- ----- -0.211 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 62 Average Difference: 0.003 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 55 Average Difference: -0.139 +/- 0.545 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.797 -0.317 RESID 3 (M): HA 4.100 4.100 4.425 -0.325 RESID 3 (M): H 8.340 8.340 8.534 -0.194 RESID 4 (D): HA 4.960 4.960 4.977 -0.017 RESID 4 (D): H 8.430 8.430 8.600 -0.170 RESID 5 (P): HA 4.410 4.410 4.356 0.054 RESID 6 (N): HA 4.860 4.860 4.702 0.158 RESID 6 (N): H 8.660 8.660 8.468 0.192 RESID 7 (A): HA 4.050 4.050 4.589 -0.539 RESID 7 (A): H 7.140 7.140 7.292 -0.152 RESID 8 (L): HA 3.880 3.880 4.364 -0.484 RESID 8 (L): H 7.780 7.780 7.928 -0.148 RESID 9 (Y): HA 4.830 4.830 4.494 0.336 RESID 9 (Y): H 7.800 7.800 8.518 -0.718 RESID 10 (C): HA 3.930 3.930 4.126 -0.196 RESID 10 (C): H 7.760 7.760 8.302 -0.542 RESID 11 (I): HA 4.440 4.440 3.900 0.540 RESID 11 (I): H 10.080 10.080 8.775 1.305 RESID 12 (C): HA 4.640 4.640 4.594 0.046 RESID 12 (C): H 7.590 7.590 8.373 -0.783 RESID 13 (R): HA 3.890 3.890 3.962 -0.072 RESID 13 (R): H 7.690 7.690 8.243 -0.553 RESID 14 (Q): HA 5.060 5.060 4.888 0.172 RESID 14 (Q): H 8.110 8.110 8.284 -0.174 RESID 15 (P): HA 5.250 5.250 4.853 0.397 RESID 16 (H): HA 4.470 4.470 4.525 -0.055 RESID 16 (H): H 9.800 9.800 8.949 0.851 RESID 17 (N): HA 4.170 4.170 4.388 -0.218 RESID 17 (N): H 8.450 8.450 8.785 -0.335 RESID 18 (N): HA 4.210 4.210 4.877 -0.667 RESID 18 (N): H 9.010 9.010 8.103 0.907 RESID 19 (R): HA 4.430 4.430 4.577 -0.147 RESID 19 (R): H 7.710 7.710 8.041 -0.331 RESID 20 (F): HA 4.510 4.510 4.397 0.113 RESID 20 (F): H 8.680 8.680 8.684 -0.004 RESID 21 (M): HA 5.310 5.310 5.072 0.238 RESID 21 (M): H 7.880 7.880 7.288 0.592 RESID 22 (I): HA 4.390 4.390 4.459 -0.069 RESID 22 (I): H 9.180 9.180 9.190 -0.010 RESID 23 (C): HA 4.390 4.390 4.238 0.152 RESID 23 (C): H 8.000 8.000 8.034 -0.034 RESID 24 (C): HA 4.550 4.550 4.999 -0.449 RESID 24 (C): H 8.750 8.750 8.975 -0.225 RESID 25 (D): H 9.390 9.390 8.429 0.961 RESID 26 (R): HA 4.520 4.520 4.137 0.383 RESID 26 (R): H 9.390 9.390 8.253 1.137 RESID 27 (C): HA 4.770 4.770 4.811 -0.041 RESID 27 (C): H 8.550 8.550 7.858 0.692 RESID 28 (E): HA 4.180 4.180 3.972 0.208 RESID 28 (E): H 7.660 7.660 8.235 -0.575 RESID 29 (E): HA 4.630 4.630 4.661 -0.031 RESID 29 (E): H 8.220 8.220 7.784 0.436 RESID 30 (W): HA 4.840 4.840 5.485 -0.645 RESID 30 (W): H 8.250 8.250 8.081 0.169 RESID 31 (F): HA 4.580 4.580 4.807 -0.227 RESID 31 (F): H 9.210 9.210 9.381 -0.171 RESID 32 (H): HA 5.170 5.170 5.184 -0.014 RESID 32 (H): H 9.740 9.740 8.712 1.028 RESID 33 (G): H 9.090 9.090 8.887 0.203 RESID 34 (D): HA 4.400 4.400 4.554 -0.154 RESID 34 (D): H 9.110 9.110 8.553 0.557 RESID 35 (C): HA 4.230 4.230 4.373 -0.143 RESID 35 (C): H 7.660 7.660 8.258 -0.598 RESID 36 (V): HA 4.630 4.630 4.224 0.406 RESID 36 (V): H 7.360 7.360 8.437 -1.077 RESID 37 (G): H 7.670 7.670 7.893 -0.223 RESID 38 (I): HA 4.340 4.340 4.101 0.239 RESID 38 (I): H 8.510 8.510 7.993 0.517 RESID 39 (S): HA 4.450 4.450 4.521 -0.071 RESID 39 (S): H 8.010 8.010 8.243 -0.234 RESID 40 (E): HA 2.620 2.620 2.880 -0.260 RESID 40 (E): H 8.660 8.660 8.957 -0.297 RESID 41 (A): HA 3.940 3.940 4.191 -0.251 RESID 41 (A): H 8.120 8.120 8.008 0.112 RESID 42 (R): HA 4.100 4.100 4.097 0.003 RESID 42 (R): H 7.840 7.840 8.105 -0.265 RESID 43 (G): H 8.840 8.840 8.658 0.182 RESID 44 (R): HA 4.240 4.240 4.197 0.043 RESID 44 (R): H 8.240 8.240 7.580 0.660 RESID 45 (L): HA 4.140 4.140 4.196 -0.056 RESID 45 (L): H 7.610 7.610 7.183 0.427 RESID 46 (L): HA 4.110 4.110 4.038 0.072 RESID 46 (L): H 8.150 8.150 7.951 0.199 RESID 47 (E): HA 4.190 4.190 4.175 0.015 RESID 47 (E): H 7.800 7.800 7.793 0.007 RESID 48 (R): HA 4.160 4.160 4.319 -0.159 RESID 48 (R): H 8.250 8.250 7.620 0.630 RESID 49 (N): HA 4.740 4.740 4.817 -0.077 RESID 49 (N): H 8.280 8.280 7.844 0.436 RESID 50 (G): H 8.060 8.060 8.060 -0.000 RESID 51 (E): HA 4.360 4.360 4.484 -0.124 RESID 51 (E): H 8.180 8.180 8.069 0.111 RESID 52 (D): HA 4.650 4.650 4.383 0.267 RESID 52 (D): H 8.350 8.350 8.578 -0.228 RESID 53 (Y): HA 4.490 4.490 4.599 -0.109 RESID 53 (Y): H 9.200 9.200 8.007 1.193 RESID 54 (I): HA 4.650 4.650 4.112 0.538 RESID 54 (I): H 6.790 6.790 7.328 -0.538 RESID 55 (C): HA 4.320 4.320 4.243 0.077 RESID 55 (C): H 9.070 9.070 8.112 0.958 RESID 56 (P): HA 4.200 4.200 4.137 0.063 RESID 57 (N): HA 4.570 4.570 4.636 -0.066 RESID 57 (N): H 8.370 8.370 7.907 0.463 RESID 58 (C): HA 4.030 4.030 4.375 -0.345 RESID 58 (C): H 8.300 8.300 7.604 0.696 RESID 59 (T): HA 3.860 3.860 4.014 -0.154 RESID 59 (T): H 7.600 7.600 7.778 -0.178 RESID 60 (I): HA 4.210 4.210 4.423 -0.213 RESID 60 (I): H 7.480 7.480 7.546 -0.066 N HA C CA CB H RESID 3 (M): ----- -0.325 ----- ----- ----- -0.194 RESID 4 (D): ----- -0.017 ----- ----- ----- -0.170 RESID 5 (P): ----- 0.054 ----- ----- ----- ----- RESID 6 (N): ----- 0.158 ----- ----- ----- 0.192 RESID 7 (A): ----- -0.539 ----- ----- ----- -0.152 RESID 8 (L): ----- -0.484 ----- ----- ----- -0.148 RESID 9 (Y): ----- 0.336 ----- ----- ----- -0.718 RESID 10 (C): ----- -0.196 ----- ----- ----- -0.542 RESID 11 (I): ----- 0.540 ----- ----- ----- 1.305 RESID 12 (C): ----- 0.046 ----- ----- ----- -0.783 RESID 13 (R): ----- -0.072 ----- ----- ----- -0.553 RESID 14 (Q): ----- 0.172 ----- ----- ----- -0.174 RESID 15 (P): ----- 0.397 ----- ----- ----- ----- RESID 16 (H): ----- -0.055 ----- ----- ----- 0.851 RESID 17 (N): ----- -0.218 ----- ----- ----- -0.335 RESID 18 (N): ----- -0.667 ----- ----- ----- 0.907 RESID 19 (R): ----- -0.147 ----- ----- ----- -0.331 RESID 20 (F): ----- 0.113 ----- ----- ----- -0.004 RESID 21 (M): ----- 0.238 ----- ----- ----- 0.592 RESID 22 (I): ----- -0.069 ----- ----- ----- -0.010 RESID 23 (C): ----- 0.152 ----- ----- ----- -0.034 RESID 24 (C): ----- -0.449 ----- ----- ----- -0.225 RESID 25 (D): ----- ----- ----- ----- ----- 0.961 RESID 26 (R): ----- 0.383 ----- ----- ----- 1.137 RESID 27 (C): ----- -0.041 ----- ----- ----- 0.692 RESID 28 (E): ----- 0.208 ----- ----- ----- -0.575 RESID 29 (E): ----- -0.031 ----- ----- ----- 0.436 RESID 30 (W): ----- -0.645 ----- ----- ----- 0.169 RESID 31 (F): ----- -0.227 ----- ----- ----- -0.171 RESID 32 (H): ----- -0.014 ----- ----- ----- 1.028 RESID 33 (G): ----- ----- ----- ----- ----- 0.203 RESID 34 (D): ----- -0.154 ----- ----- ----- 0.557 RESID 35 (C): ----- -0.143 ----- ----- ----- -0.598 RESID 36 (V): ----- 0.406 ----- ----- ----- -1.077 RESID 37 (G): ----- ----- ----- ----- ----- -0.223 RESID 38 (I): ----- 0.239 ----- ----- ----- 0.517 RESID 39 (S): ----- -0.071 ----- ----- ----- -0.234 RESID 40 (E): ----- -0.260 ----- ----- ----- -0.297 RESID 41 (A): ----- -0.251 ----- ----- ----- 0.112 RESID 42 (R): ----- 0.003 ----- ----- ----- -0.265 RESID 43 (G): ----- ----- ----- ----- ----- 0.182 RESID 44 (R): ----- 0.043 ----- ----- ----- 0.660 RESID 45 (L): ----- -0.056 ----- ----- ----- 0.427 RESID 46 (L): ----- 0.072 ----- ----- ----- 0.199 RESID 47 (E): ----- 0.015 ----- ----- ----- 0.007 RESID 48 (R): ----- -0.159 ----- ----- ----- 0.630 RESID 49 (N): ----- -0.077 ----- ----- ----- 0.436 RESID 50 (G): ----- ----- ----- ----- ----- -0.000 RESID 51 (E): ----- -0.124 ----- ----- ----- 0.111 RESID 52 (D): ----- 0.267 ----- ----- ----- -0.228 RESID 53 (Y): ----- -0.109 ----- ----- ----- 1.193 RESID 54 (I): ----- 0.538 ----- ----- ----- -0.538 RESID 55 (C): ----- 0.077 ----- ----- ----- 0.958 RESID 56 (P): ----- 0.063 ----- ----- ----- ----- RESID 57 (N): ----- -0.066 ----- ----- ----- 0.463 RESID 58 (C): ----- -0.345 ----- ----- ----- 0.696 RESID 59 (T): ----- -0.154 ----- ----- ----- -0.178 RESID 60 (I): ----- -0.213 ----- ----- ----- -0.066 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 62 Average Difference: 0.010 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 55 Average Difference: -0.124 +/- 0.551 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.851 -0.371 RESID 3 (M): HA 4.100 4.100 4.789 -0.689 RESID 3 (M): H 8.340 8.340 8.255 0.085 RESID 4 (D): HA 4.960 4.960 5.035 -0.075 RESID 4 (D): H 8.430 8.430 8.640 -0.210 RESID 5 (P): HA 4.410 4.410 4.351 0.059 RESID 6 (N): HA 4.860 4.860 4.723 0.137 RESID 6 (N): H 8.660 8.660 8.590 0.070 RESID 7 (A): HA 4.050 4.050 4.586 -0.536 RESID 7 (A): H 7.140 7.140 7.285 -0.145 RESID 8 (L): HA 3.880 3.880 4.356 -0.476 RESID 8 (L): H 7.780 7.780 7.815 -0.035 RESID 9 (Y): HA 4.830 4.830 4.521 0.309 RESID 9 (Y): H 7.800 7.800 8.392 -0.592 RESID 10 (C): HA 3.930 3.930 4.112 -0.182 RESID 10 (C): H 7.760 7.760 8.230 -0.470 RESID 11 (I): HA 4.440 4.440 3.912 0.528 RESID 11 (I): H 10.080 10.080 8.721 1.359 RESID 12 (C): HA 4.640 4.640 4.548 0.092 RESID 12 (C): H 7.590 7.590 8.203 -0.613 RESID 13 (R): HA 3.890 3.890 3.961 -0.071 RESID 13 (R): H 7.690 7.690 8.213 -0.523 RESID 14 (Q): HA 5.060 5.060 4.886 0.174 RESID 14 (Q): H 8.110 8.110 8.298 -0.188 RESID 15 (P): HA 5.250 5.250 4.863 0.387 RESID 16 (H): HA 4.470 4.470 4.530 -0.060 RESID 16 (H): H 9.800 9.800 8.909 0.891 RESID 17 (N): HA 4.170 4.170 4.389 -0.219 RESID 17 (N): H 8.450 8.450 8.777 -0.327 RESID 18 (N): HA 4.210 4.210 4.862 -0.652 RESID 18 (N): H 9.010 9.010 8.089 0.921 RESID 19 (R): HA 4.430 4.430 4.631 -0.201 RESID 19 (R): H 7.710 7.710 8.204 -0.494 RESID 20 (F): HA 4.510 4.510 4.476 0.034 RESID 20 (F): H 8.680 8.680 8.468 0.212 RESID 21 (M): HA 5.310 5.310 5.099 0.211 RESID 21 (M): H 7.880 7.880 7.343 0.537 RESID 22 (I): HA 4.390 4.390 4.495 -0.105 RESID 22 (I): H 9.180 9.180 9.062 0.118 RESID 23 (C): HA 4.390 4.390 4.183 0.207 RESID 23 (C): H 8.000 8.000 8.024 -0.024 RESID 24 (C): HA 4.550 4.550 5.017 -0.467 RESID 24 (C): H 8.750 8.750 8.982 -0.232 RESID 25 (D): H 9.390 9.390 8.370 1.020 RESID 26 (R): HA 4.520 4.520 4.136 0.384 RESID 26 (R): H 9.390 9.390 8.281 1.109 RESID 27 (C): HA 4.770 4.770 4.806 -0.036 RESID 27 (C): H 8.550 8.550 7.816 0.734 RESID 28 (E): HA 4.180 4.180 3.977 0.203 RESID 28 (E): H 7.660 7.660 8.216 -0.556 RESID 29 (E): HA 4.630 4.630 4.561 0.069 RESID 29 (E): H 8.220 8.220 7.841 0.379 RESID 30 (W): HA 4.840 4.840 5.481 -0.641 RESID 30 (W): H 8.250 8.250 8.076 0.174 RESID 31 (F): HA 4.580 4.580 4.805 -0.225 RESID 31 (F): H 9.210 9.210 9.377 -0.167 RESID 32 (H): HA 5.170 5.170 5.181 -0.011 RESID 32 (H): H 9.740 9.740 8.701 1.039 RESID 33 (G): H 9.090 9.090 8.772 0.318 RESID 34 (D): HA 4.400 4.400 4.564 -0.164 RESID 34 (D): H 9.110 9.110 8.520 0.590 RESID 35 (C): HA 4.230 4.230 4.377 -0.147 RESID 35 (C): H 7.660 7.660 8.228 -0.568 RESID 36 (V): HA 4.630 4.630 4.218 0.412 RESID 36 (V): H 7.360 7.360 8.402 -1.042 RESID 37 (G): H 7.670 7.670 7.851 -0.181 RESID 38 (I): HA 4.340 4.340 4.102 0.238 RESID 38 (I): H 8.510 8.510 7.976 0.534 RESID 39 (S): HA 4.450 4.450 4.518 -0.068 RESID 39 (S): H 8.010 8.010 8.310 -0.300 RESID 40 (E): HA 2.620 2.620 2.906 -0.286 RESID 40 (E): H 8.660 8.660 8.950 -0.290 RESID 41 (A): HA 3.940 3.940 4.131 -0.191 RESID 41 (A): H 8.120 8.120 8.115 0.005 RESID 42 (R): HA 4.100 4.100 4.102 -0.002 RESID 42 (R): H 7.840 7.840 7.322 0.518 RESID 43 (G): H 8.840 8.840 8.596 0.244 RESID 44 (R): HA 4.240 4.240 4.219 0.021 RESID 44 (R): H 8.240 8.240 7.410 0.830 RESID 45 (L): HA 4.140 4.140 3.983 0.157 RESID 45 (L): H 7.610 7.610 7.556 0.054 RESID 46 (L): HA 4.110 4.110 4.036 0.074 RESID 46 (L): H 8.150 8.150 7.657 0.493 RESID 47 (E): HA 4.190 4.190 4.128 0.062 RESID 47 (E): H 7.800 7.800 7.574 0.226 RESID 48 (R): HA 4.160 4.160 4.315 -0.155 RESID 48 (R): H 8.250 8.250 8.224 0.026 RESID 49 (N): HA 4.740 4.740 4.744 -0.004 RESID 49 (N): H 8.280 8.280 8.374 -0.094 RESID 50 (G): H 8.060 8.060 7.883 0.177 RESID 51 (E): HA 4.360 4.360 4.371 -0.011 RESID 51 (E): H 8.180 8.180 8.051 0.129 RESID 52 (D): HA 4.650 4.650 4.445 0.205 RESID 52 (D): H 8.350 8.350 8.463 -0.113 RESID 53 (Y): HA 4.490 4.490 4.731 -0.241 RESID 53 (Y): H 9.200 9.200 8.047 1.153 RESID 54 (I): HA 4.650 4.650 4.140 0.510 RESID 54 (I): H 6.790 6.790 7.395 -0.605 RESID 55 (C): HA 4.320 4.320 4.242 0.078 RESID 55 (C): H 9.070 9.070 8.123 0.947 RESID 56 (P): HA 4.200 4.200 4.137 0.063 RESID 57 (N): HA 4.570 4.570 4.607 -0.037 RESID 57 (N): H 8.370 8.370 7.836 0.534 RESID 58 (C): HA 4.030 4.030 4.408 -0.378 RESID 58 (C): H 8.300 8.300 7.803 0.497 RESID 59 (T): HA 3.860 3.860 4.033 -0.173 RESID 59 (T): H 7.600 7.600 7.736 -0.136 RESID 60 (I): HA 4.210 4.210 4.446 -0.236 RESID 60 (I): H 7.480 7.480 7.618 -0.138 N HA C CA CB H RESID 3 (M): ----- -0.689 ----- ----- ----- 0.085 RESID 4 (D): ----- -0.075 ----- ----- ----- -0.210 RESID 5 (P): ----- 0.059 ----- ----- ----- ----- RESID 6 (N): ----- 0.137 ----- ----- ----- 0.070 RESID 7 (A): ----- -0.536 ----- ----- ----- -0.145 RESID 8 (L): ----- -0.476 ----- ----- ----- -0.035 RESID 9 (Y): ----- 0.309 ----- ----- ----- -0.592 RESID 10 (C): ----- -0.182 ----- ----- ----- -0.470 RESID 11 (I): ----- 0.528 ----- ----- ----- 1.359 RESID 12 (C): ----- 0.092 ----- ----- ----- -0.613 RESID 13 (R): ----- -0.071 ----- ----- ----- -0.523 RESID 14 (Q): ----- 0.174 ----- ----- ----- -0.188 RESID 15 (P): ----- 0.387 ----- ----- ----- ----- RESID 16 (H): ----- -0.060 ----- ----- ----- 0.891 RESID 17 (N): ----- -0.219 ----- ----- ----- -0.327 RESID 18 (N): ----- -0.652 ----- ----- ----- 0.921 RESID 19 (R): ----- -0.201 ----- ----- ----- -0.494 RESID 20 (F): ----- 0.034 ----- ----- ----- 0.212 RESID 21 (M): ----- 0.211 ----- ----- ----- 0.537 RESID 22 (I): ----- -0.105 ----- ----- ----- 0.118 RESID 23 (C): ----- 0.207 ----- ----- ----- -0.024 RESID 24 (C): ----- -0.467 ----- ----- ----- -0.232 RESID 25 (D): ----- ----- ----- ----- ----- 1.020 RESID 26 (R): ----- 0.384 ----- ----- ----- 1.109 RESID 27 (C): ----- -0.036 ----- ----- ----- 0.734 RESID 28 (E): ----- 0.203 ----- ----- ----- -0.556 RESID 29 (E): ----- 0.069 ----- ----- ----- 0.379 RESID 30 (W): ----- -0.641 ----- ----- ----- 0.174 RESID 31 (F): ----- -0.225 ----- ----- ----- -0.167 RESID 32 (H): ----- -0.011 ----- ----- ----- 1.039 RESID 33 (G): ----- ----- ----- ----- ----- 0.318 RESID 34 (D): ----- -0.164 ----- ----- ----- 0.590 RESID 35 (C): ----- -0.147 ----- ----- ----- -0.568 RESID 36 (V): ----- 0.412 ----- ----- ----- -1.042 RESID 37 (G): ----- ----- ----- ----- ----- -0.181 RESID 38 (I): ----- 0.238 ----- ----- ----- 0.534 RESID 39 (S): ----- -0.068 ----- ----- ----- -0.300 RESID 40 (E): ----- -0.286 ----- ----- ----- -0.290 RESID 41 (A): ----- -0.191 ----- ----- ----- 0.005 RESID 42 (R): ----- -0.002 ----- ----- ----- 0.518 RESID 43 (G): ----- ----- ----- ----- ----- 0.244 RESID 44 (R): ----- 0.021 ----- ----- ----- 0.830 RESID 45 (L): ----- 0.157 ----- ----- ----- 0.054 RESID 46 (L): ----- 0.074 ----- ----- ----- 0.493 RESID 47 (E): ----- 0.062 ----- ----- ----- 0.226 RESID 48 (R): ----- -0.155 ----- ----- ----- 0.026 RESID 49 (N): ----- -0.004 ----- ----- ----- -0.094 RESID 50 (G): ----- ----- ----- ----- ----- 0.177 RESID 51 (E): ----- -0.011 ----- ----- ----- 0.129 RESID 52 (D): ----- 0.205 ----- ----- ----- -0.113 RESID 53 (Y): ----- -0.241 ----- ----- ----- 1.153 RESID 54 (I): ----- 0.510 ----- ----- ----- -0.605 RESID 55 (C): ----- 0.078 ----- ----- ----- 0.947 RESID 56 (P): ----- 0.063 ----- ----- ----- ----- RESID 57 (N): ----- -0.037 ----- ----- ----- 0.534 RESID 58 (C): ----- -0.378 ----- ----- ----- 0.497 RESID 59 (T): ----- -0.173 ----- ----- ----- -0.136 RESID 60 (I): ----- -0.236 ----- ----- ----- -0.138 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 62 Average Difference: 0.017 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 55 Average Difference: -0.143 +/- 0.540 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.653 -0.173 RESID 3 (M): HA 4.100 4.100 4.268 -0.168 RESID 3 (M): H 8.340 8.340 8.640 -0.300 RESID 4 (D): HA 4.960 4.960 4.985 -0.025 RESID 4 (D): H 8.430 8.430 8.635 -0.205 RESID 5 (P): HA 4.410 4.410 4.550 -0.140 RESID 6 (N): HA 4.860 4.860 4.836 0.024 RESID 6 (N): H 8.660 8.660 8.552 0.108 RESID 7 (A): HA 4.050 4.050 4.600 -0.550 RESID 7 (A): H 7.140 7.140 7.808 -0.668 RESID 8 (L): HA 3.880 3.880 4.306 -0.426 RESID 8 (L): H 7.780 7.780 7.783 -0.003 RESID 9 (Y): HA 4.830 4.830 4.496 0.334 RESID 9 (Y): H 7.800 7.800 8.362 -0.562 RESID 10 (C): HA 3.930 3.930 4.118 -0.188 RESID 10 (C): H 7.760 7.760 8.227 -0.467 RESID 11 (I): HA 4.440 4.440 3.936 0.504 RESID 11 (I): H 10.080 10.080 8.692 1.388 RESID 12 (C): HA 4.640 4.640 4.540 0.100 RESID 12 (C): H 7.590 7.590 7.858 -0.268 RESID 13 (R): HA 3.890 3.890 3.967 -0.077 RESID 13 (R): H 7.690 7.690 8.263 -0.573 RESID 14 (Q): HA 5.060 5.060 4.801 0.259 RESID 14 (Q): H 8.110 8.110 8.235 -0.125 RESID 15 (P): HA 5.250 5.250 4.800 0.450 RESID 16 (H): HA 4.470 4.470 4.462 0.008 RESID 16 (H): H 9.800 9.800 9.074 0.726 RESID 17 (N): HA 4.170 4.170 4.351 -0.181 RESID 17 (N): H 8.450 8.450 8.374 0.076 RESID 18 (N): HA 4.210 4.210 4.869 -0.659 RESID 18 (N): H 9.010 9.010 8.070 0.940 RESID 19 (R): HA 4.430 4.430 4.641 -0.211 RESID 19 (R): H 7.710 7.710 8.187 -0.477 RESID 20 (F): HA 4.510 4.510 4.400 0.110 RESID 20 (F): H 8.680 8.680 8.445 0.235 RESID 21 (M): HA 5.310 5.310 5.047 0.263 RESID 21 (M): H 7.880 7.880 7.316 0.564 RESID 22 (I): HA 4.390 4.390 4.461 -0.071 RESID 22 (I): H 9.180 9.180 9.047 0.133 RESID 23 (C): HA 4.390 4.390 4.303 0.087 RESID 23 (C): H 8.000 8.000 8.084 -0.084 RESID 24 (C): HA 4.550 4.550 5.013 -0.463 RESID 24 (C): H 8.750 8.750 8.983 -0.233 RESID 25 (D): H 9.390 9.390 8.444 0.946 RESID 26 (R): HA 4.520 4.520 4.139 0.381 RESID 26 (R): H 9.390 9.390 8.299 1.091 RESID 27 (C): HA 4.770 4.770 4.863 -0.093 RESID 27 (C): H 8.550 8.550 7.743 0.807 RESID 28 (E): HA 4.180 4.180 3.950 0.230 RESID 28 (E): H 7.660 7.660 8.252 -0.592 RESID 29 (E): HA 4.630 4.630 4.606 0.024 RESID 29 (E): H 8.220 8.220 7.857 0.363 RESID 30 (W): HA 4.840 4.840 5.444 -0.604 RESID 30 (W): H 8.250 8.250 8.164 0.086 RESID 31 (F): HA 4.580 4.580 4.803 -0.223 RESID 31 (F): H 9.210 9.210 9.353 -0.143 RESID 32 (H): HA 5.170 5.170 5.176 -0.006 RESID 32 (H): H 9.740 9.740 8.714 1.026 RESID 33 (G): H 9.090 9.090 8.716 0.374 RESID 34 (D): HA 4.400 4.400 4.578 -0.178 RESID 34 (D): H 9.110 9.110 8.527 0.583 RESID 35 (C): HA 4.230 4.230 4.396 -0.166 RESID 35 (C): H 7.660 7.660 8.165 -0.505 RESID 36 (V): HA 4.630 4.630 4.208 0.422 RESID 36 (V): H 7.360 7.360 8.436 -1.076 RESID 37 (G): H 7.670 7.670 7.835 -0.165 RESID 38 (I): HA 4.340 4.340 4.104 0.236 RESID 38 (I): H 8.510 8.510 7.993 0.517 RESID 39 (S): HA 4.450 4.450 4.597 -0.147 RESID 39 (S): H 8.010 8.010 8.223 -0.213 RESID 40 (E): HA 2.620 2.620 2.986 -0.366 RESID 40 (E): H 8.660 8.660 8.999 -0.339 RESID 41 (A): HA 3.940 3.940 4.132 -0.192 RESID 41 (A): H 8.120 8.120 8.269 -0.149 RESID 42 (R): HA 4.100 4.100 4.111 -0.011 RESID 42 (R): H 7.840 7.840 7.538 0.302 RESID 43 (G): H 8.840 8.840 8.715 0.125 RESID 44 (R): HA 4.240 4.240 4.309 -0.069 RESID 44 (R): H 8.240 8.240 7.506 0.734 RESID 45 (L): HA 4.140 4.140 4.183 -0.043 RESID 45 (L): H 7.610 7.610 7.593 0.017 RESID 46 (L): HA 4.110 4.110 3.888 0.222 RESID 46 (L): H 8.150 8.150 7.856 0.294 RESID 47 (E): HA 4.190 4.190 4.127 0.063 RESID 47 (E): H 7.800 7.800 7.844 -0.044 RESID 48 (R): HA 4.160 4.160 4.291 -0.131 RESID 48 (R): H 8.250 8.250 7.636 0.614 RESID 49 (N): HA 4.740 4.740 4.780 -0.040 RESID 49 (N): H 8.280 8.280 8.249 0.031 RESID 50 (G): H 8.060 8.060 7.955 0.105 RESID 51 (E): HA 4.360 4.360 4.421 -0.061 RESID 51 (E): H 8.180 8.180 7.851 0.329 RESID 52 (D): HA 4.650 4.650 4.294 0.356 RESID 52 (D): H 8.350 8.350 8.424 -0.074 RESID 53 (Y): HA 4.490 4.490 4.551 -0.061 RESID 53 (Y): H 9.200 9.200 7.915 1.284 RESID 54 (I): HA 4.650 4.650 4.107 0.543 RESID 54 (I): H 6.790 6.790 7.300 -0.510 RESID 55 (C): HA 4.320 4.320 4.243 0.077 RESID 55 (C): H 9.070 9.070 8.107 0.963 RESID 56 (P): HA 4.200 4.200 4.139 0.061 RESID 57 (N): HA 4.570 4.570 4.613 -0.043 RESID 57 (N): H 8.370 8.370 7.837 0.533 RESID 58 (C): HA 4.030 4.030 4.433 -0.403 RESID 58 (C): H 8.300 8.300 7.702 0.598 RESID 59 (T): HA 3.860 3.860 3.978 -0.118 RESID 59 (T): H 7.600 7.600 7.827 -0.227 RESID 60 (I): HA 4.210 4.210 4.540 -0.330 RESID 60 (I): H 7.480 7.480 7.593 -0.113 N HA C CA CB H RESID 3 (M): ----- -0.168 ----- ----- ----- -0.300 RESID 4 (D): ----- -0.025 ----- ----- ----- -0.205 RESID 5 (P): ----- -0.140 ----- ----- ----- ----- RESID 6 (N): ----- 0.024 ----- ----- ----- 0.108 RESID 7 (A): ----- -0.550 ----- ----- ----- -0.668 RESID 8 (L): ----- -0.426 ----- ----- ----- -0.003 RESID 9 (Y): ----- 0.334 ----- ----- ----- -0.562 RESID 10 (C): ----- -0.188 ----- ----- ----- -0.467 RESID 11 (I): ----- 0.504 ----- ----- ----- 1.388 RESID 12 (C): ----- 0.100 ----- ----- ----- -0.268 RESID 13 (R): ----- -0.077 ----- ----- ----- -0.573 RESID 14 (Q): ----- 0.259 ----- ----- ----- -0.125 RESID 15 (P): ----- 0.450 ----- ----- ----- ----- RESID 16 (H): ----- 0.008 ----- ----- ----- 0.726 RESID 17 (N): ----- -0.181 ----- ----- ----- 0.076 RESID 18 (N): ----- -0.659 ----- ----- ----- 0.940 RESID 19 (R): ----- -0.211 ----- ----- ----- -0.477 RESID 20 (F): ----- 0.110 ----- ----- ----- 0.235 RESID 21 (M): ----- 0.263 ----- ----- ----- 0.564 RESID 22 (I): ----- -0.071 ----- ----- ----- 0.133 RESID 23 (C): ----- 0.087 ----- ----- ----- -0.084 RESID 24 (C): ----- -0.463 ----- ----- ----- -0.233 RESID 25 (D): ----- ----- ----- ----- ----- 0.946 RESID 26 (R): ----- 0.381 ----- ----- ----- 1.091 RESID 27 (C): ----- -0.093 ----- ----- ----- 0.807 RESID 28 (E): ----- 0.230 ----- ----- ----- -0.592 RESID 29 (E): ----- 0.024 ----- ----- ----- 0.363 RESID 30 (W): ----- -0.604 ----- ----- ----- 0.086 RESID 31 (F): ----- -0.223 ----- ----- ----- -0.143 RESID 32 (H): ----- -0.006 ----- ----- ----- 1.026 RESID 33 (G): ----- ----- ----- ----- ----- 0.374 RESID 34 (D): ----- -0.178 ----- ----- ----- 0.583 RESID 35 (C): ----- -0.166 ----- ----- ----- -0.505 RESID 36 (V): ----- 0.422 ----- ----- ----- -1.076 RESID 37 (G): ----- ----- ----- ----- ----- -0.165 RESID 38 (I): ----- 0.236 ----- ----- ----- 0.517 RESID 39 (S): ----- -0.147 ----- ----- ----- -0.213 RESID 40 (E): ----- -0.366 ----- ----- ----- -0.339 RESID 41 (A): ----- -0.192 ----- ----- ----- -0.149 RESID 42 (R): ----- -0.011 ----- ----- ----- 0.302 RESID 43 (G): ----- ----- ----- ----- ----- 0.125 RESID 44 (R): ----- -0.069 ----- ----- ----- 0.734 RESID 45 (L): ----- -0.043 ----- ----- ----- 0.017 RESID 46 (L): ----- 0.222 ----- ----- ----- 0.294 RESID 47 (E): ----- 0.063 ----- ----- ----- -0.044 RESID 48 (R): ----- -0.131 ----- ----- ----- 0.614 RESID 49 (N): ----- -0.040 ----- ----- ----- 0.031 RESID 50 (G): ----- ----- ----- ----- ----- 0.105 RESID 51 (E): ----- -0.061 ----- ----- ----- 0.329 RESID 52 (D): ----- 0.356 ----- ----- ----- -0.074 RESID 53 (Y): ----- -0.061 ----- ----- ----- 1.284 RESID 54 (I): ----- 0.543 ----- ----- ----- -0.510 RESID 55 (C): ----- 0.077 ----- ----- ----- 0.963 RESID 56 (P): ----- 0.061 ----- ----- ----- ----- RESID 57 (N): ----- -0.043 ----- ----- ----- 0.533 RESID 58 (C): ----- -0.403 ----- ----- ----- 0.598 RESID 59 (T): ----- -0.118 ----- ----- ----- -0.227 RESID 60 (I): ----- -0.330 ----- ----- ----- -0.113 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 62 Average Difference: 0.007 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 55 Average Difference: -0.141 +/- 0.543 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.699 -0.219 RESID 3 (M): HA 4.100 4.100 4.799 -0.699 RESID 3 (M): H 8.340 8.340 8.273 0.067 RESID 4 (D): HA 4.960 4.960 4.975 -0.015 RESID 4 (D): H 8.430 8.430 8.689 -0.259 RESID 5 (P): HA 4.410 4.410 4.335 0.075 RESID 6 (N): HA 4.860 4.860 4.662 0.198 RESID 6 (N): H 8.660 8.660 8.590 0.070 RESID 7 (A): HA 4.050 4.050 4.477 -0.427 RESID 7 (A): H 7.140 7.140 7.270 -0.130 RESID 8 (L): HA 3.880 3.880 4.400 -0.520 RESID 8 (L): H 7.780 7.780 8.029 -0.249 RESID 9 (Y): HA 4.830 4.830 4.466 0.364 RESID 9 (Y): H 7.800 7.800 8.473 -0.673 RESID 10 (C): HA 3.930 3.930 4.177 -0.247 RESID 10 (C): H 7.760 7.760 8.256 -0.496 RESID 11 (I): HA 4.440 4.440 3.924 0.516 RESID 11 (I): H 10.080 10.080 8.704 1.375 RESID 12 (C): HA 4.640 4.640 4.589 0.051 RESID 12 (C): H 7.590 7.590 8.042 -0.452 RESID 13 (R): HA 3.890 3.890 3.947 -0.057 RESID 13 (R): H 7.690 7.690 8.142 -0.452 RESID 14 (Q): HA 5.060 5.060 4.822 0.238 RESID 14 (Q): H 8.110 8.110 8.294 -0.184 RESID 15 (P): HA 5.250 5.250 4.688 0.562 RESID 16 (H): HA 4.470 4.470 4.460 0.010 RESID 16 (H): H 9.800 9.800 9.075 0.725 RESID 17 (N): HA 4.170 4.170 4.380 -0.210 RESID 17 (N): H 8.450 8.450 8.634 -0.184 RESID 18 (N): HA 4.210 4.210 4.898 -0.688 RESID 18 (N): H 9.010 9.010 8.100 0.910 RESID 19 (R): HA 4.430 4.430 4.581 -0.151 RESID 19 (R): H 7.710 7.710 7.972 -0.262 RESID 20 (F): HA 4.510 4.510 4.404 0.106 RESID 20 (F): H 8.680 8.680 8.687 -0.007 RESID 21 (M): HA 5.310 5.310 5.054 0.256 RESID 21 (M): H 7.880 7.880 7.294 0.586 RESID 22 (I): HA 4.390 4.390 4.466 -0.076 RESID 22 (I): H 9.180 9.180 9.182 -0.002 RESID 23 (C): HA 4.390 4.390 4.225 0.165 RESID 23 (C): H 8.000 8.000 8.042 -0.042 RESID 24 (C): HA 4.550 4.550 5.029 -0.479 RESID 24 (C): H 8.750 8.750 9.005 -0.255 RESID 25 (D): H 9.390 9.390 8.509 0.881 RESID 26 (R): HA 4.520 4.520 4.144 0.376 RESID 26 (R): H 9.390 9.390 8.289 1.101 RESID 27 (C): HA 4.770 4.770 4.836 -0.066 RESID 27 (C): H 8.550 8.550 7.760 0.790 RESID 28 (E): HA 4.180 4.180 3.967 0.213 RESID 28 (E): H 7.660 7.660 8.238 -0.578 RESID 29 (E): HA 4.630 4.630 4.684 -0.054 RESID 29 (E): H 8.220 8.220 7.821 0.399 RESID 30 (W): HA 4.840 4.840 5.481 -0.641 RESID 30 (W): H 8.250 8.250 8.125 0.125 RESID 31 (F): HA 4.580 4.580 4.760 -0.180 RESID 31 (F): H 9.210 9.210 9.385 -0.175 RESID 32 (H): HA 5.170 5.170 5.174 -0.004 RESID 32 (H): H 9.740 9.740 8.694 1.046 RESID 33 (G): H 9.090 9.090 8.851 0.239 RESID 34 (D): HA 4.400 4.400 4.561 -0.161 RESID 34 (D): H 9.110 9.110 8.495 0.615 RESID 35 (C): HA 4.230 4.230 4.372 -0.142 RESID 35 (C): H 7.660 7.660 8.271 -0.611 RESID 36 (V): HA 4.630 4.630 4.214 0.416 RESID 36 (V): H 7.360 7.360 8.439 -1.079 RESID 37 (G): H 7.670 7.670 7.905 -0.235 RESID 38 (I): HA 4.340 4.340 4.081 0.259 RESID 38 (I): H 8.510 8.510 7.982 0.528 RESID 39 (S): HA 4.450 4.450 4.581 -0.131 RESID 39 (S): H 8.010 8.010 8.218 -0.208 RESID 40 (E): HA 2.620 2.620 2.978 -0.358 RESID 40 (E): H 8.660 8.660 8.927 -0.267 RESID 41 (A): HA 3.940 3.940 4.170 -0.230 RESID 41 (A): H 8.120 8.120 8.114 0.006 RESID 42 (R): HA 4.100 4.100 4.032 0.068 RESID 42 (R): H 7.840 7.840 8.196 -0.356 RESID 43 (G): H 8.840 8.840 8.696 0.144 RESID 44 (R): HA 4.240 4.240 4.162 0.078 RESID 44 (R): H 8.240 8.240 7.283 0.957 RESID 45 (L): HA 4.140 4.140 4.024 0.116 RESID 45 (L): H 7.610 7.610 7.920 -0.310 RESID 46 (L): HA 4.110 4.110 4.029 0.081 RESID 46 (L): H 8.150 8.150 7.703 0.447 RESID 47 (E): HA 4.190 4.190 4.164 0.026 RESID 47 (E): H 7.800 7.800 7.566 0.234 RESID 48 (R): HA 4.160 4.160 4.307 -0.147 RESID 48 (R): H 8.250 8.250 8.159 0.091 RESID 49 (N): HA 4.740 4.740 4.753 -0.013 RESID 49 (N): H 8.280 8.280 8.358 -0.078 RESID 50 (G): H 8.060 8.060 7.866 0.194 RESID 51 (E): HA 4.360 4.360 4.395 -0.035 RESID 51 (E): H 8.180 8.180 8.069 0.111 RESID 52 (D): HA 4.650 4.650 4.495 0.155 RESID 52 (D): H 8.350 8.350 8.512 -0.162 RESID 53 (Y): HA 4.490 4.490 4.722 -0.232 RESID 53 (Y): H 9.200 9.200 8.625 0.575 RESID 54 (I): HA 4.650 4.650 4.136 0.514 RESID 54 (I): H 6.790 6.790 7.406 -0.616 RESID 55 (C): HA 4.320 4.320 4.241 0.079 RESID 55 (C): H 9.070 9.070 8.112 0.958 RESID 56 (P): HA 4.200 4.200 4.135 0.065 RESID 57 (N): HA 4.570 4.570 4.626 -0.056 RESID 57 (N): H 8.370 8.370 7.916 0.454 RESID 58 (C): HA 4.030 4.030 4.314 -0.284 RESID 58 (C): H 8.300 8.300 7.571 0.729 RESID 59 (T): HA 3.860 3.860 3.974 -0.114 RESID 59 (T): H 7.600 7.600 7.675 -0.075 RESID 60 (I): HA 4.210 4.210 4.406 -0.196 RESID 60 (I): H 7.480 7.480 7.542 -0.062 N HA C CA CB H RESID 3 (M): ----- -0.699 ----- ----- ----- 0.067 RESID 4 (D): ----- -0.015 ----- ----- ----- -0.259 RESID 5 (P): ----- 0.075 ----- ----- ----- ----- RESID 6 (N): ----- 0.198 ----- ----- ----- 0.070 RESID 7 (A): ----- -0.427 ----- ----- ----- -0.130 RESID 8 (L): ----- -0.520 ----- ----- ----- -0.249 RESID 9 (Y): ----- 0.364 ----- ----- ----- -0.673 RESID 10 (C): ----- -0.247 ----- ----- ----- -0.496 RESID 11 (I): ----- 0.516 ----- ----- ----- 1.375 RESID 12 (C): ----- 0.051 ----- ----- ----- -0.452 RESID 13 (R): ----- -0.057 ----- ----- ----- -0.452 RESID 14 (Q): ----- 0.238 ----- ----- ----- -0.184 RESID 15 (P): ----- 0.562 ----- ----- ----- ----- RESID 16 (H): ----- 0.010 ----- ----- ----- 0.725 RESID 17 (N): ----- -0.210 ----- ----- ----- -0.184 RESID 18 (N): ----- -0.688 ----- ----- ----- 0.910 RESID 19 (R): ----- -0.151 ----- ----- ----- -0.262 RESID 20 (F): ----- 0.106 ----- ----- ----- -0.007 RESID 21 (M): ----- 0.256 ----- ----- ----- 0.586 RESID 22 (I): ----- -0.076 ----- ----- ----- -0.002 RESID 23 (C): ----- 0.165 ----- ----- ----- -0.042 RESID 24 (C): ----- -0.479 ----- ----- ----- -0.255 RESID 25 (D): ----- ----- ----- ----- ----- 0.881 RESID 26 (R): ----- 0.376 ----- ----- ----- 1.101 RESID 27 (C): ----- -0.066 ----- ----- ----- 0.790 RESID 28 (E): ----- 0.213 ----- ----- ----- -0.578 RESID 29 (E): ----- -0.054 ----- ----- ----- 0.399 RESID 30 (W): ----- -0.641 ----- ----- ----- 0.125 RESID 31 (F): ----- -0.180 ----- ----- ----- -0.175 RESID 32 (H): ----- -0.004 ----- ----- ----- 1.046 RESID 33 (G): ----- ----- ----- ----- ----- 0.239 RESID 34 (D): ----- -0.161 ----- ----- ----- 0.615 RESID 35 (C): ----- -0.142 ----- ----- ----- -0.611 RESID 36 (V): ----- 0.416 ----- ----- ----- -1.079 RESID 37 (G): ----- ----- ----- ----- ----- -0.235 RESID 38 (I): ----- 0.259 ----- ----- ----- 0.528 RESID 39 (S): ----- -0.131 ----- ----- ----- -0.208 RESID 40 (E): ----- -0.358 ----- ----- ----- -0.267 RESID 41 (A): ----- -0.230 ----- ----- ----- 0.006 RESID 42 (R): ----- 0.068 ----- ----- ----- -0.356 RESID 43 (G): ----- ----- ----- ----- ----- 0.144 RESID 44 (R): ----- 0.078 ----- ----- ----- 0.957 RESID 45 (L): ----- 0.116 ----- ----- ----- -0.310 RESID 46 (L): ----- 0.081 ----- ----- ----- 0.447 RESID 47 (E): ----- 0.026 ----- ----- ----- 0.234 RESID 48 (R): ----- -0.147 ----- ----- ----- 0.091 RESID 49 (N): ----- -0.013 ----- ----- ----- -0.078 RESID 50 (G): ----- ----- ----- ----- ----- 0.194 RESID 51 (E): ----- -0.035 ----- ----- ----- 0.111 RESID 52 (D): ----- 0.155 ----- ----- ----- -0.162 RESID 53 (Y): ----- -0.232 ----- ----- ----- 0.575 RESID 54 (I): ----- 0.514 ----- ----- ----- -0.616 RESID 55 (C): ----- 0.079 ----- ----- ----- 0.958 RESID 56 (P): ----- 0.065 ----- ----- ----- ----- RESID 57 (N): ----- -0.056 ----- ----- ----- 0.454 RESID 58 (C): ----- -0.284 ----- ----- ----- 0.729 RESID 59 (T): ----- -0.114 ----- ----- ----- -0.075 RESID 60 (I): ----- -0.196 ----- ----- ----- -0.062 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 62 Average Difference: 0.007 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 55 Average Difference: -0.107 +/- 0.526 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.590 -0.110 RESID 3 (M): HA 4.100 4.100 4.620 -0.520 RESID 3 (M): H 8.340 8.340 8.402 -0.062 RESID 4 (D): HA 4.960 4.960 5.130 -0.170 RESID 4 (D): H 8.430 8.430 8.908 -0.478 RESID 5 (P): HA 4.410 4.410 4.646 -0.236 RESID 6 (N): HA 4.860 4.860 4.768 0.092 RESID 6 (N): H 8.660 8.660 8.613 0.047 RESID 7 (A): HA 4.050 4.050 4.576 -0.526 RESID 7 (A): H 7.140 7.140 7.521 -0.381 RESID 8 (L): HA 3.880 3.880 4.385 -0.505 RESID 8 (L): H 7.780 7.780 7.778 0.002 RESID 9 (Y): HA 4.830 4.830 4.473 0.357 RESID 9 (Y): H 7.800 7.800 8.399 -0.599 RESID 10 (C): HA 3.930 3.930 4.250 -0.320 RESID 10 (C): H 7.760 7.760 8.231 -0.471 RESID 11 (I): HA 4.440 4.440 3.941 0.499 RESID 11 (I): H 10.080 10.080 8.692 1.388 RESID 12 (C): HA 4.640 4.640 4.584 0.056 RESID 12 (C): H 7.590 7.590 8.105 -0.515 RESID 13 (R): HA 3.890 3.890 3.969 -0.079 RESID 13 (R): H 7.690 7.690 8.213 -0.523 RESID 14 (Q): HA 5.060 5.060 4.881 0.179 RESID 14 (Q): H 8.110 8.110 8.298 -0.188 RESID 15 (P): HA 5.250 5.250 4.801 0.449 RESID 16 (H): HA 4.470 4.470 4.456 0.014 RESID 16 (H): H 9.800 9.800 8.982 0.818 RESID 17 (N): HA 4.170 4.170 4.358 -0.188 RESID 17 (N): H 8.450 8.450 8.389 0.061 RESID 18 (N): HA 4.210 4.210 4.874 -0.664 RESID 18 (N): H 9.010 9.010 8.083 0.927 RESID 19 (R): HA 4.430 4.430 4.595 -0.165 RESID 19 (R): H 7.710 7.710 7.979 -0.269 RESID 20 (F): HA 4.510 4.510 4.415 0.095 RESID 20 (F): H 8.680 8.680 8.696 -0.016 RESID 21 (M): HA 5.310 5.310 5.041 0.269 RESID 21 (M): H 7.880 7.880 7.318 0.562 RESID 22 (I): HA 4.390 4.390 4.486 -0.096 RESID 22 (I): H 9.180 9.180 9.046 0.134 RESID 23 (C): HA 4.390 4.390 4.162 0.228 RESID 23 (C): H 8.000 8.000 8.071 -0.071 RESID 24 (C): HA 4.550 4.550 5.029 -0.479 RESID 24 (C): H 8.750 8.750 9.029 -0.279 RESID 25 (D): H 9.390 9.390 8.468 0.922 RESID 26 (R): HA 4.520 4.520 4.136 0.384 RESID 26 (R): H 9.390 9.390 8.283 1.107 RESID 27 (C): HA 4.770 4.770 4.808 -0.038 RESID 27 (C): H 8.550 8.550 7.746 0.804 RESID 28 (E): HA 4.180 4.180 3.975 0.205 RESID 28 (E): H 7.660 7.660 8.204 -0.544 RESID 29 (E): HA 4.630 4.630 4.615 0.015 RESID 29 (E): H 8.220 8.220 7.779 0.441 RESID 30 (W): HA 4.840 4.840 5.435 -0.595 RESID 30 (W): H 8.250 8.250 8.051 0.199 RESID 31 (F): HA 4.580 4.580 4.798 -0.218 RESID 31 (F): H 9.210 9.210 9.237 -0.027 RESID 32 (H): HA 5.170 5.170 5.172 -0.002 RESID 32 (H): H 9.740 9.740 8.664 1.076 RESID 33 (G): H 9.090 9.090 8.824 0.266 RESID 34 (D): HA 4.400 4.400 4.575 -0.175 RESID 34 (D): H 9.110 9.110 8.557 0.552 RESID 35 (C): HA 4.230 4.230 4.398 -0.168 RESID 35 (C): H 7.660 7.660 8.192 -0.532 RESID 36 (V): HA 4.630 4.630 4.269 0.361 RESID 36 (V): H 7.360 7.360 8.527 -1.167 RESID 37 (G): H 7.670 7.670 7.974 -0.304 RESID 38 (I): HA 4.340 4.340 4.133 0.207 RESID 38 (I): H 8.510 8.510 7.995 0.515 RESID 39 (S): HA 4.450 4.450 4.572 -0.122 RESID 39 (S): H 8.010 8.010 8.294 -0.284 RESID 40 (E): HA 2.620 2.620 2.971 -0.351 RESID 40 (E): H 8.660 8.660 8.952 -0.292 RESID 41 (A): HA 3.940 3.940 4.122 -0.182 RESID 41 (A): H 8.120 8.120 8.125 -0.005 RESID 42 (R): HA 4.100 4.100 4.059 0.041 RESID 42 (R): H 7.840 7.840 7.449 0.391 RESID 43 (G): H 8.840 8.840 8.747 0.093 RESID 44 (R): HA 4.240 4.240 4.267 -0.027 RESID 44 (R): H 8.240 8.240 7.341 0.899 RESID 45 (L): HA 4.140 4.140 4.029 0.111 RESID 45 (L): H 7.610 7.610 7.415 0.195 RESID 46 (L): HA 4.110 4.110 4.026 0.084 RESID 46 (L): H 8.150 8.150 7.842 0.308 RESID 47 (E): HA 4.190 4.190 4.133 0.057 RESID 47 (E): H 7.800 7.800 7.656 0.144 RESID 48 (R): HA 4.160 4.160 4.278 -0.118 RESID 48 (R): H 8.250 8.250 8.161 0.089 RESID 49 (N): HA 4.740 4.740 4.730 0.010 RESID 49 (N): H 8.280 8.280 8.318 -0.038 RESID 50 (G): H 8.060 8.060 7.902 0.158 RESID 51 (E): HA 4.360 4.360 4.405 -0.045 RESID 51 (E): H 8.180 8.180 8.072 0.108 RESID 52 (D): HA 4.650 4.650 4.365 0.285 RESID 52 (D): H 8.350 8.350 8.439 -0.089 RESID 53 (Y): HA 4.490 4.490 4.645 -0.155 RESID 53 (Y): H 9.200 9.200 7.854 1.346 RESID 54 (I): HA 4.650 4.650 4.110 0.540 RESID 54 (I): H 6.790 6.790 7.355 -0.565 RESID 55 (C): HA 4.320 4.320 4.243 0.077 RESID 55 (C): H 9.070 9.070 8.102 0.968 RESID 56 (P): HA 4.200 4.200 4.138 0.062 RESID 57 (N): HA 4.570 4.570 4.630 -0.060 RESID 57 (N): H 8.370 8.370 7.897 0.473 RESID 58 (C): HA 4.030 4.030 4.362 -0.332 RESID 58 (C): H 8.300 8.300 7.606 0.694 RESID 59 (T): HA 3.860 3.860 3.953 -0.093 RESID 59 (T): H 7.600 7.600 7.707 -0.107 RESID 60 (I): HA 4.210 4.210 4.367 -0.157 RESID 60 (I): H 7.480 7.480 7.596 -0.116 N HA C CA CB H RESID 3 (M): ----- -0.520 ----- ----- ----- -0.062 RESID 4 (D): ----- -0.170 ----- ----- ----- -0.478 RESID 5 (P): ----- -0.236 ----- ----- ----- ----- RESID 6 (N): ----- 0.092 ----- ----- ----- 0.047 RESID 7 (A): ----- -0.526 ----- ----- ----- -0.381 RESID 8 (L): ----- -0.505 ----- ----- ----- 0.002 RESID 9 (Y): ----- 0.357 ----- ----- ----- -0.599 RESID 10 (C): ----- -0.320 ----- ----- ----- -0.471 RESID 11 (I): ----- 0.499 ----- ----- ----- 1.388 RESID 12 (C): ----- 0.056 ----- ----- ----- -0.515 RESID 13 (R): ----- -0.079 ----- ----- ----- -0.523 RESID 14 (Q): ----- 0.179 ----- ----- ----- -0.188 RESID 15 (P): ----- 0.449 ----- ----- ----- ----- RESID 16 (H): ----- 0.014 ----- ----- ----- 0.818 RESID 17 (N): ----- -0.188 ----- ----- ----- 0.061 RESID 18 (N): ----- -0.664 ----- ----- ----- 0.927 RESID 19 (R): ----- -0.165 ----- ----- ----- -0.269 RESID 20 (F): ----- 0.095 ----- ----- ----- -0.016 RESID 21 (M): ----- 0.269 ----- ----- ----- 0.562 RESID 22 (I): ----- -0.096 ----- ----- ----- 0.134 RESID 23 (C): ----- 0.228 ----- ----- ----- -0.071 RESID 24 (C): ----- -0.479 ----- ----- ----- -0.279 RESID 25 (D): ----- ----- ----- ----- ----- 0.922 RESID 26 (R): ----- 0.384 ----- ----- ----- 1.107 RESID 27 (C): ----- -0.038 ----- ----- ----- 0.804 RESID 28 (E): ----- 0.205 ----- ----- ----- -0.544 RESID 29 (E): ----- 0.015 ----- ----- ----- 0.441 RESID 30 (W): ----- -0.595 ----- ----- ----- 0.199 RESID 31 (F): ----- -0.218 ----- ----- ----- -0.027 RESID 32 (H): ----- -0.002 ----- ----- ----- 1.076 RESID 33 (G): ----- ----- ----- ----- ----- 0.266 RESID 34 (D): ----- -0.175 ----- ----- ----- 0.552 RESID 35 (C): ----- -0.168 ----- ----- ----- -0.532 RESID 36 (V): ----- 0.361 ----- ----- ----- -1.167 RESID 37 (G): ----- ----- ----- ----- ----- -0.304 RESID 38 (I): ----- 0.207 ----- ----- ----- 0.515 RESID 39 (S): ----- -0.122 ----- ----- ----- -0.284 RESID 40 (E): ----- -0.351 ----- ----- ----- -0.292 RESID 41 (A): ----- -0.182 ----- ----- ----- -0.005 RESID 42 (R): ----- 0.041 ----- ----- ----- 0.391 RESID 43 (G): ----- ----- ----- ----- ----- 0.093 RESID 44 (R): ----- -0.027 ----- ----- ----- 0.899 RESID 45 (L): ----- 0.111 ----- ----- ----- 0.195 RESID 46 (L): ----- 0.084 ----- ----- ----- 0.308 RESID 47 (E): ----- 0.057 ----- ----- ----- 0.144 RESID 48 (R): ----- -0.118 ----- ----- ----- 0.089 RESID 49 (N): ----- 0.010 ----- ----- ----- -0.038 RESID 50 (G): ----- ----- ----- ----- ----- 0.158 RESID 51 (E): ----- -0.045 ----- ----- ----- 0.108 RESID 52 (D): ----- 0.285 ----- ----- ----- -0.089 RESID 53 (Y): ----- -0.155 ----- ----- ----- 1.346 RESID 54 (I): ----- 0.540 ----- ----- ----- -0.565 RESID 55 (C): ----- 0.077 ----- ----- ----- 0.968 RESID 56 (P): ----- 0.062 ----- ----- ----- ----- RESID 57 (N): ----- -0.060 ----- ----- ----- 0.473 RESID 58 (C): ----- -0.332 ----- ----- ----- 0.694 RESID 59 (T): ----- -0.093 ----- ----- ----- -0.107 RESID 60 (I): ----- -0.157 ----- ----- ----- -0.116 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 62 Average Difference: 0.013 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 55 Average Difference: -0.141 +/- 0.550 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.636 -0.156 RESID 3 (M): HA 4.100 4.100 4.313 -0.213 RESID 3 (M): H 8.340 8.340 8.594 -0.254 RESID 4 (D): HA 4.960 4.960 5.088 -0.128 RESID 4 (D): H 8.430 8.430 8.829 -0.399 RESID 5 (P): HA 4.410 4.410 4.547 -0.137 RESID 6 (N): HA 4.860 4.860 4.763 0.097 RESID 6 (N): H 8.660 8.660 8.209 0.451 RESID 7 (A): HA 4.050 4.050 4.594 -0.544 RESID 7 (A): H 7.140 7.140 7.787 -0.647 RESID 8 (L): HA 3.880 3.880 4.303 -0.423 RESID 8 (L): H 7.780 7.780 7.780 0.000 RESID 9 (Y): HA 4.830 4.830 4.726 0.104 RESID 9 (Y): H 7.800 7.800 8.372 -0.572 RESID 10 (C): HA 3.930 3.930 4.128 -0.198 RESID 10 (C): H 7.760 7.760 8.260 -0.500 RESID 11 (I): HA 4.440 4.440 3.940 0.500 RESID 11 (I): H 10.080 10.080 8.674 1.406 RESID 12 (C): HA 4.640 4.640 4.583 0.057 RESID 12 (C): H 7.590 7.590 8.080 -0.490 RESID 13 (R): HA 3.890 3.890 3.954 -0.064 RESID 13 (R): H 7.690 7.690 8.211 -0.521 RESID 14 (Q): HA 5.060 5.060 4.877 0.183 RESID 14 (Q): H 8.110 8.110 8.287 -0.177 RESID 15 (P): HA 5.250 5.250 4.860 0.390 RESID 16 (H): HA 4.470 4.470 4.504 -0.034 RESID 16 (H): H 9.800 9.800 9.042 0.758 RESID 17 (N): HA 4.170 4.170 4.306 -0.136 RESID 17 (N): H 8.450 8.450 8.486 -0.036 RESID 18 (N): HA 4.210 4.210 4.851 -0.641 RESID 18 (N): H 9.010 9.010 8.088 0.922 RESID 19 (R): HA 4.430 4.430 4.677 -0.247 RESID 19 (R): H 7.710 7.710 8.125 -0.415 RESID 20 (F): HA 4.510 4.510 4.426 0.084 RESID 20 (F): H 8.680 8.680 8.516 0.164 RESID 21 (M): HA 5.310 5.310 5.030 0.280 RESID 21 (M): H 7.880 7.880 7.327 0.553 RESID 22 (I): HA 4.390 4.390 4.454 -0.064 RESID 22 (I): H 9.180 9.180 9.084 0.096 RESID 23 (C): HA 4.390 4.390 4.285 0.105 RESID 23 (C): H 8.000 8.000 8.172 -0.172 RESID 24 (C): HA 4.550 4.550 5.045 -0.495 RESID 24 (C): H 8.750 8.750 8.983 -0.233 RESID 25 (D): H 9.390 9.390 8.419 0.971 RESID 26 (R): HA 4.520 4.520 4.136 0.384 RESID 26 (R): H 9.390 9.390 8.289 1.101 RESID 27 (C): HA 4.770 4.770 4.800 -0.030 RESID 27 (C): H 8.550 8.550 7.751 0.799 RESID 28 (E): HA 4.180 4.180 3.951 0.229 RESID 28 (E): H 7.660 7.660 8.160 -0.500 RESID 29 (E): HA 4.630 4.630 4.572 0.058 RESID 29 (E): H 8.220 8.220 7.818 0.402 RESID 30 (W): HA 4.840 4.840 5.446 -0.606 RESID 30 (W): H 8.250 8.250 8.172 0.078 RESID 31 (F): HA 4.580 4.580 4.804 -0.224 RESID 31 (F): H 9.210 9.210 9.376 -0.166 RESID 32 (H): HA 5.170 5.170 5.176 -0.006 RESID 32 (H): H 9.740 9.740 8.723 1.017 RESID 33 (G): H 9.090 9.090 8.739 0.351 RESID 34 (D): HA 4.400 4.400 4.559 -0.159 RESID 34 (D): H 9.110 9.110 8.550 0.560 RESID 35 (C): HA 4.230 4.230 4.400 -0.170 RESID 35 (C): H 7.660 7.660 8.177 -0.517 RESID 36 (V): HA 4.630 4.630 4.251 0.379 RESID 36 (V): H 7.360 7.360 8.467 -1.107 RESID 37 (G): H 7.670 7.670 7.855 -0.185 RESID 38 (I): HA 4.340 4.340 4.032 0.308 RESID 38 (I): H 8.510 8.510 8.027 0.483 RESID 39 (S): HA 4.450 4.450 4.424 0.026 RESID 39 (S): H 8.010 8.010 8.143 -0.133 RESID 40 (E): HA 2.620 2.620 2.797 -0.177 RESID 40 (E): H 8.660 8.660 8.900 -0.240 RESID 41 (A): HA 3.940 3.940 4.112 -0.172 RESID 41 (A): H 8.120 8.120 8.028 0.092 RESID 42 (R): HA 4.100 4.100 4.044 0.056 RESID 42 (R): H 7.840 7.840 8.269 -0.429 RESID 43 (G): H 8.840 8.840 8.662 0.178 RESID 44 (R): HA 4.240 4.240 4.276 -0.036 RESID 44 (R): H 8.240 8.240 7.579 0.661 RESID 45 (L): HA 4.140 4.140 4.082 0.058 RESID 45 (L): H 7.610 7.610 7.857 -0.247 RESID 46 (L): HA 4.110 4.110 3.912 0.198 RESID 46 (L): H 8.150 8.150 7.663 0.487 RESID 47 (E): HA 4.190 4.190 4.046 0.144 RESID 47 (E): H 7.800 7.800 7.821 -0.021 RESID 48 (R): HA 4.160 4.160 4.203 -0.043 RESID 48 (R): H 8.250 8.250 7.915 0.335 RESID 49 (N): HA 4.740 4.740 4.754 -0.014 RESID 49 (N): H 8.280 8.280 8.043 0.237 RESID 50 (G): H 8.060 8.060 7.883 0.177 RESID 51 (E): HA 4.360 4.360 4.327 0.033 RESID 51 (E): H 8.180 8.180 8.143 0.037 RESID 52 (D): HA 4.650 4.650 4.519 0.131 RESID 52 (D): H 8.350 8.350 8.537 -0.187 RESID 53 (Y): HA 4.490 4.490 4.492 -0.002 RESID 53 (Y): H 9.200 9.200 7.914 1.286 RESID 54 (I): HA 4.650 4.650 4.097 0.553 RESID 54 (I): H 6.790 6.790 7.250 -0.460 RESID 55 (C): HA 4.320 4.320 4.245 0.075 RESID 55 (C): H 9.070 9.070 8.103 0.967 RESID 56 (P): HA 4.200 4.200 4.138 0.062 RESID 57 (N): HA 4.570 4.570 4.614 -0.044 RESID 57 (N): H 8.370 8.370 7.842 0.528 RESID 58 (C): HA 4.030 4.030 4.431 -0.401 RESID 58 (C): H 8.300 8.300 7.706 0.594 RESID 59 (T): HA 3.860 3.860 3.978 -0.118 RESID 59 (T): H 7.600 7.600 7.827 -0.227 RESID 60 (I): HA 4.210 4.210 4.543 -0.333 RESID 60 (I): H 7.480 7.480 7.594 -0.114 N HA C CA CB H RESID 3 (M): ----- -0.213 ----- ----- ----- -0.254 RESID 4 (D): ----- -0.128 ----- ----- ----- -0.399 RESID 5 (P): ----- -0.137 ----- ----- ----- ----- RESID 6 (N): ----- 0.097 ----- ----- ----- 0.451 RESID 7 (A): ----- -0.544 ----- ----- ----- -0.647 RESID 8 (L): ----- -0.423 ----- ----- ----- 0.000 RESID 9 (Y): ----- 0.104 ----- ----- ----- -0.572 RESID 10 (C): ----- -0.198 ----- ----- ----- -0.500 RESID 11 (I): ----- 0.500 ----- ----- ----- 1.406 RESID 12 (C): ----- 0.057 ----- ----- ----- -0.490 RESID 13 (R): ----- -0.064 ----- ----- ----- -0.521 RESID 14 (Q): ----- 0.183 ----- ----- ----- -0.177 RESID 15 (P): ----- 0.390 ----- ----- ----- ----- RESID 16 (H): ----- -0.034 ----- ----- ----- 0.758 RESID 17 (N): ----- -0.136 ----- ----- ----- -0.036 RESID 18 (N): ----- -0.641 ----- ----- ----- 0.922 RESID 19 (R): ----- -0.247 ----- ----- ----- -0.415 RESID 20 (F): ----- 0.084 ----- ----- ----- 0.164 RESID 21 (M): ----- 0.280 ----- ----- ----- 0.553 RESID 22 (I): ----- -0.064 ----- ----- ----- 0.096 RESID 23 (C): ----- 0.105 ----- ----- ----- -0.172 RESID 24 (C): ----- -0.495 ----- ----- ----- -0.233 RESID 25 (D): ----- ----- ----- ----- ----- 0.971 RESID 26 (R): ----- 0.384 ----- ----- ----- 1.101 RESID 27 (C): ----- -0.030 ----- ----- ----- 0.799 RESID 28 (E): ----- 0.229 ----- ----- ----- -0.500 RESID 29 (E): ----- 0.058 ----- ----- ----- 0.402 RESID 30 (W): ----- -0.606 ----- ----- ----- 0.078 RESID 31 (F): ----- -0.224 ----- ----- ----- -0.166 RESID 32 (H): ----- -0.006 ----- ----- ----- 1.017 RESID 33 (G): ----- ----- ----- ----- ----- 0.351 RESID 34 (D): ----- -0.159 ----- ----- ----- 0.560 RESID 35 (C): ----- -0.170 ----- ----- ----- -0.517 RESID 36 (V): ----- 0.379 ----- ----- ----- -1.107 RESID 37 (G): ----- ----- ----- ----- ----- -0.185 RESID 38 (I): ----- 0.308 ----- ----- ----- 0.483 RESID 39 (S): ----- 0.026 ----- ----- ----- -0.133 RESID 40 (E): ----- -0.177 ----- ----- ----- -0.240 RESID 41 (A): ----- -0.172 ----- ----- ----- 0.092 RESID 42 (R): ----- 0.056 ----- ----- ----- -0.429 RESID 43 (G): ----- ----- ----- ----- ----- 0.178 RESID 44 (R): ----- -0.036 ----- ----- ----- 0.661 RESID 45 (L): ----- 0.058 ----- ----- ----- -0.247 RESID 46 (L): ----- 0.198 ----- ----- ----- 0.487 RESID 47 (E): ----- 0.144 ----- ----- ----- -0.021 RESID 48 (R): ----- -0.043 ----- ----- ----- 0.335 RESID 49 (N): ----- -0.014 ----- ----- ----- 0.237 RESID 50 (G): ----- ----- ----- ----- ----- 0.177 RESID 51 (E): ----- 0.033 ----- ----- ----- 0.037 RESID 52 (D): ----- 0.131 ----- ----- ----- -0.187 RESID 53 (Y): ----- -0.002 ----- ----- ----- 1.286 RESID 54 (I): ----- 0.553 ----- ----- ----- -0.460 RESID 55 (C): ----- 0.075 ----- ----- ----- 0.967 RESID 56 (P): ----- 0.062 ----- ----- ----- ----- RESID 57 (N): ----- -0.044 ----- ----- ----- 0.528 RESID 58 (C): ----- -0.401 ----- ----- ----- 0.594 RESID 59 (T): ----- -0.118 ----- ----- ----- -0.227 RESID 60 (I): ----- -0.333 ----- ----- ----- -0.114 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 62 Average Difference: -0.000 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 55 Average Difference: -0.123 +/- 0.551 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.601 -0.121 RESID 3 (M): HA 4.100 4.100 4.355 -0.255 RESID 3 (M): H 8.340 8.340 8.630 -0.290 RESID 4 (D): HA 4.960 4.960 5.140 -0.180 RESID 4 (D): H 8.430 8.430 8.983 -0.553 RESID 5 (P): HA 4.410 4.410 4.631 -0.221 RESID 6 (N): HA 4.860 4.860 4.735 0.125 RESID 6 (N): H 8.660 8.660 8.634 0.026 RESID 7 (A): HA 4.050 4.050 4.596 -0.546 RESID 7 (A): H 7.140 7.140 7.242 -0.102 RESID 8 (L): HA 3.880 3.880 4.329 -0.449 RESID 8 (L): H 7.780 7.780 7.986 -0.206 RESID 9 (Y): HA 4.830 4.830 4.512 0.318 RESID 9 (Y): H 7.800 7.800 8.481 -0.681 RESID 10 (C): HA 3.930 3.930 4.257 -0.327 RESID 10 (C): H 7.760 7.760 8.284 -0.524 RESID 11 (I): HA 4.440 4.440 3.918 0.522 RESID 11 (I): H 10.080 10.080 8.724 1.356 RESID 12 (C): HA 4.640 4.640 4.526 0.114 RESID 12 (C): H 7.590 7.590 8.106 -0.516 RESID 13 (R): HA 3.890 3.890 3.944 -0.054 RESID 13 (R): H 7.690 7.690 8.206 -0.516 RESID 14 (Q): HA 5.060 5.060 4.795 0.265 RESID 14 (Q): H 8.110 8.110 8.255 -0.145 RESID 15 (P): HA 5.250 5.250 4.708 0.542 RESID 16 (H): HA 4.470 4.470 4.462 0.008 RESID 16 (H): H 9.800 9.800 8.948 0.852 RESID 17 (N): HA 4.170 4.170 4.312 -0.142 RESID 17 (N): H 8.450 8.450 8.421 0.029 RESID 18 (N): HA 4.210 4.210 4.909 -0.699 RESID 18 (N): H 9.010 9.010 8.075 0.935 RESID 19 (R): HA 4.430 4.430 4.631 -0.201 RESID 19 (R): H 7.710 7.710 7.989 -0.279 RESID 20 (F): HA 4.510 4.510 4.419 0.091 RESID 20 (F): H 8.680 8.680 8.704 -0.024 RESID 21 (M): HA 5.310 5.310 4.836 0.474 RESID 21 (M): H 7.880 7.880 7.339 0.541 RESID 22 (I): HA 4.390 4.390 4.491 -0.101 RESID 22 (I): H 9.180 9.180 9.257 -0.077 RESID 23 (C): HA 4.390 4.390 4.127 0.263 RESID 23 (C): H 8.000 8.000 8.058 -0.058 RESID 24 (C): HA 4.550 4.550 5.047 -0.497 RESID 24 (C): H 8.750 8.750 8.975 -0.225 RESID 25 (D): H 9.390 9.390 8.327 1.063 RESID 26 (R): HA 4.520 4.520 4.134 0.386 RESID 26 (R): H 9.390 9.390 8.278 1.112 RESID 27 (C): HA 4.770 4.770 4.786 -0.016 RESID 27 (C): H 8.550 8.550 7.802 0.748 RESID 28 (E): HA 4.180 4.180 3.992 0.188 RESID 28 (E): H 7.660 7.660 8.173 -0.513 RESID 29 (E): HA 4.630 4.630 4.590 0.040 RESID 29 (E): H 8.220 8.220 7.794 0.426 RESID 30 (W): HA 4.840 4.840 5.483 -0.643 RESID 30 (W): H 8.250 8.250 8.006 0.244 RESID 31 (F): HA 4.580 4.580 4.835 -0.255 RESID 31 (F): H 9.210 9.210 9.355 -0.145 RESID 32 (H): HA 5.170 5.170 4.808 0.362 RESID 32 (H): H 9.740 9.740 8.519 1.221 RESID 33 (G): H 9.090 9.090 8.748 0.342 RESID 34 (D): HA 4.400 4.400 4.517 -0.117 RESID 34 (D): H 9.110 9.110 8.410 0.700 RESID 35 (C): HA 4.230 4.230 4.355 -0.125 RESID 35 (C): H 7.660 7.660 8.255 -0.595 RESID 36 (V): HA 4.630 4.630 4.236 0.394 RESID 36 (V): H 7.360 7.360 8.252 -0.892 RESID 37 (G): H 7.670 7.670 7.866 -0.196 RESID 38 (I): HA 4.340 4.340 4.053 0.287 RESID 38 (I): H 8.510 8.510 7.983 0.527 RESID 39 (S): HA 4.450 4.450 4.414 0.036 RESID 39 (S): H 8.010 8.010 8.177 -0.167 RESID 40 (E): HA 2.620 2.620 3.110 -0.490 RESID 40 (E): H 8.660 8.660 8.866 -0.206 RESID 41 (A): HA 3.940 3.940 4.180 -0.240 RESID 41 (A): H 8.120 8.120 8.112 0.008 RESID 42 (R): HA 4.100 4.100 4.117 -0.017 RESID 42 (R): H 7.840 7.840 8.116 -0.276 RESID 43 (G): H 8.840 8.840 8.405 0.435 RESID 44 (R): HA 4.240 4.240 4.258 -0.018 RESID 44 (R): H 8.240 8.240 7.590 0.650 RESID 45 (L): HA 4.140 4.140 4.088 0.052 RESID 45 (L): H 7.610 7.610 7.329 0.281 RESID 46 (L): HA 4.110 4.110 3.948 0.162 RESID 46 (L): H 8.150 8.150 7.667 0.483 RESID 47 (E): HA 4.190 4.190 4.116 0.074 RESID 47 (E): H 7.800 7.800 7.596 0.204 RESID 48 (R): HA 4.160 4.160 4.229 -0.069 RESID 48 (R): H 8.250 8.250 7.760 0.490 RESID 49 (N): HA 4.740 4.740 4.791 -0.051 RESID 49 (N): H 8.280 8.280 7.979 0.301 RESID 50 (G): H 8.060 8.060 7.888 0.172 RESID 51 (E): HA 4.360 4.360 4.396 -0.036 RESID 51 (E): H 8.180 8.180 8.109 0.071 RESID 52 (D): HA 4.650 4.650 4.284 0.366 RESID 52 (D): H 8.350 8.350 8.414 -0.064 RESID 53 (Y): HA 4.490 4.490 4.490 -0.000 RESID 53 (Y): H 9.200 9.200 7.954 1.246 RESID 54 (I): HA 4.650 4.650 4.099 0.550 RESID 54 (I): H 6.790 6.790 7.255 -0.465 RESID 55 (C): HA 4.320 4.320 4.258 0.062 RESID 55 (C): H 9.070 9.070 8.112 0.958 RESID 56 (P): HA 4.200 4.200 4.138 0.062 RESID 57 (N): HA 4.570 4.570 4.629 -0.059 RESID 57 (N): H 8.370 8.370 7.881 0.489 RESID 58 (C): HA 4.030 4.030 4.551 -0.521 RESID 58 (C): H 8.300 8.300 7.592 0.708 RESID 59 (T): HA 3.860 3.860 3.980 -0.120 RESID 59 (T): H 7.600 7.600 7.611 -0.011 RESID 60 (I): HA 4.210 4.210 4.364 -0.154 RESID 60 (I): H 7.480 7.480 7.575 -0.095 N HA C CA CB H RESID 3 (M): ----- -0.255 ----- ----- ----- -0.290 RESID 4 (D): ----- -0.180 ----- ----- ----- -0.553 RESID 5 (P): ----- -0.221 ----- ----- ----- ----- RESID 6 (N): ----- 0.125 ----- ----- ----- 0.026 RESID 7 (A): ----- -0.546 ----- ----- ----- -0.102 RESID 8 (L): ----- -0.449 ----- ----- ----- -0.206 RESID 9 (Y): ----- 0.318 ----- ----- ----- -0.681 RESID 10 (C): ----- -0.327 ----- ----- ----- -0.524 RESID 11 (I): ----- 0.522 ----- ----- ----- 1.356 RESID 12 (C): ----- 0.114 ----- ----- ----- -0.516 RESID 13 (R): ----- -0.054 ----- ----- ----- -0.516 RESID 14 (Q): ----- 0.265 ----- ----- ----- -0.145 RESID 15 (P): ----- 0.542 ----- ----- ----- ----- RESID 16 (H): ----- 0.008 ----- ----- ----- 0.852 RESID 17 (N): ----- -0.142 ----- ----- ----- 0.029 RESID 18 (N): ----- -0.699 ----- ----- ----- 0.935 RESID 19 (R): ----- -0.201 ----- ----- ----- -0.279 RESID 20 (F): ----- 0.091 ----- ----- ----- -0.024 RESID 21 (M): ----- 0.474 ----- ----- ----- 0.541 RESID 22 (I): ----- -0.101 ----- ----- ----- -0.077 RESID 23 (C): ----- 0.263 ----- ----- ----- -0.058 RESID 24 (C): ----- -0.497 ----- ----- ----- -0.225 RESID 25 (D): ----- ----- ----- ----- ----- 1.063 RESID 26 (R): ----- 0.386 ----- ----- ----- 1.112 RESID 27 (C): ----- -0.016 ----- ----- ----- 0.748 RESID 28 (E): ----- 0.188 ----- ----- ----- -0.513 RESID 29 (E): ----- 0.040 ----- ----- ----- 0.426 RESID 30 (W): ----- -0.643 ----- ----- ----- 0.244 RESID 31 (F): ----- -0.255 ----- ----- ----- -0.145 RESID 32 (H): ----- 0.362 ----- ----- ----- 1.221 RESID 33 (G): ----- ----- ----- ----- ----- 0.342 RESID 34 (D): ----- -0.117 ----- ----- ----- 0.700 RESID 35 (C): ----- -0.125 ----- ----- ----- -0.595 RESID 36 (V): ----- 0.394 ----- ----- ----- -0.892 RESID 37 (G): ----- ----- ----- ----- ----- -0.196 RESID 38 (I): ----- 0.287 ----- ----- ----- 0.527 RESID 39 (S): ----- 0.036 ----- ----- ----- -0.167 RESID 40 (E): ----- -0.490 ----- ----- ----- -0.206 RESID 41 (A): ----- -0.240 ----- ----- ----- 0.008 RESID 42 (R): ----- -0.017 ----- ----- ----- -0.276 RESID 43 (G): ----- ----- ----- ----- ----- 0.435 RESID 44 (R): ----- -0.018 ----- ----- ----- 0.650 RESID 45 (L): ----- 0.052 ----- ----- ----- 0.281 RESID 46 (L): ----- 0.162 ----- ----- ----- 0.483 RESID 47 (E): ----- 0.074 ----- ----- ----- 0.204 RESID 48 (R): ----- -0.069 ----- ----- ----- 0.490 RESID 49 (N): ----- -0.051 ----- ----- ----- 0.301 RESID 50 (G): ----- ----- ----- ----- ----- 0.172 RESID 51 (E): ----- -0.036 ----- ----- ----- 0.071 RESID 52 (D): ----- 0.366 ----- ----- ----- -0.064 RESID 53 (Y): ----- -0.000 ----- ----- ----- 1.246 RESID 54 (I): ----- 0.550 ----- ----- ----- -0.465 RESID 55 (C): ----- 0.062 ----- ----- ----- 0.958 RESID 56 (P): ----- 0.062 ----- ----- ----- ----- RESID 57 (N): ----- -0.059 ----- ----- ----- 0.489 RESID 58 (C): ----- -0.521 ----- ----- ----- 0.708 RESID 59 (T): ----- -0.120 ----- ----- ----- -0.011 RESID 60 (I): ----- -0.154 ----- ----- ----- -0.095 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 62 Average Difference: -0.007 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 55 Average Difference: -0.160 +/- 0.547 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.618 -0.138 RESID 3 (M): HA 4.100 4.100 4.441 -0.341 RESID 3 (M): H 8.340 8.340 8.772 -0.432 RESID 4 (D): HA 4.960 4.960 5.116 -0.156 RESID 4 (D): H 8.430 8.430 8.819 -0.389 RESID 5 (P): HA 4.410 4.410 4.582 -0.172 RESID 6 (N): HA 4.860 4.860 4.705 0.155 RESID 6 (N): H 8.660 8.660 8.342 0.318 RESID 7 (A): HA 4.050 4.050 4.627 -0.577 RESID 7 (A): H 7.140 7.140 7.587 -0.447 RESID 8 (L): HA 3.880 3.880 4.306 -0.426 RESID 8 (L): H 7.780 7.780 7.998 -0.218 RESID 9 (Y): HA 4.830 4.830 4.808 0.022 RESID 9 (Y): H 7.800 7.800 8.467 -0.667 RESID 10 (C): HA 3.930 3.930 4.254 -0.324 RESID 10 (C): H 7.760 7.760 8.283 -0.523 RESID 11 (I): HA 4.440 4.440 3.906 0.534 RESID 11 (I): H 10.080 10.080 8.709 1.371 RESID 12 (C): HA 4.640 4.640 4.521 0.119 RESID 12 (C): H 7.590 7.590 8.060 -0.470 RESID 13 (R): HA 3.890 3.890 3.944 -0.054 RESID 13 (R): H 7.690 7.690 8.208 -0.518 RESID 14 (Q): HA 5.060 5.060 4.787 0.273 RESID 14 (Q): H 8.110 8.110 8.252 -0.142 RESID 15 (P): HA 5.250 5.250 4.641 0.609 RESID 16 (H): HA 4.470 4.470 4.425 0.045 RESID 16 (H): H 9.800 9.800 8.987 0.813 RESID 17 (N): HA 4.170 4.170 4.403 -0.233 RESID 17 (N): H 8.450 8.450 8.220 0.230 RESID 18 (N): HA 4.210 4.210 4.872 -0.662 RESID 18 (N): H 9.010 9.010 8.084 0.926 RESID 19 (R): HA 4.430 4.430 4.709 -0.279 RESID 19 (R): H 7.710 7.710 8.158 -0.448 RESID 20 (F): HA 4.510 4.510 4.406 0.104 RESID 20 (F): H 8.680 8.680 8.528 0.152 RESID 21 (M): HA 5.310 5.310 4.830 0.480 RESID 21 (M): H 7.880 7.880 7.344 0.536 RESID 22 (I): HA 4.390 4.390 4.496 -0.106 RESID 22 (I): H 9.180 9.180 9.254 -0.074 RESID 23 (C): HA 4.390 4.390 4.129 0.261 RESID 23 (C): H 8.000 8.000 8.058 -0.058 RESID 24 (C): HA 4.550 4.550 5.073 -0.523 RESID 24 (C): H 8.750 8.750 8.972 -0.222 RESID 25 (D): H 9.390 9.390 8.381 1.009 RESID 26 (R): HA 4.520 4.520 4.140 0.380 RESID 26 (R): H 9.390 9.390 8.229 1.161 RESID 27 (C): HA 4.770 4.770 4.831 -0.061 RESID 27 (C): H 8.550 8.550 7.810 0.740 RESID 28 (E): HA 4.180 4.180 3.966 0.214 RESID 28 (E): H 7.660 7.660 8.312 -0.652 RESID 29 (E): HA 4.630 4.630 4.590 0.040 RESID 29 (E): H 8.220 8.220 7.775 0.445 RESID 30 (W): HA 4.840 4.840 5.460 -0.620 RESID 30 (W): H 8.250 8.250 8.120 0.130 RESID 31 (F): HA 4.580 4.580 4.837 -0.257 RESID 31 (F): H 9.210 9.210 9.357 -0.147 RESID 32 (H): HA 5.170 5.170 4.814 0.356 RESID 32 (H): H 9.740 9.740 8.519 1.221 RESID 33 (G): H 9.090 9.090 8.821 0.269 RESID 34 (D): HA 4.400 4.400 4.528 -0.128 RESID 34 (D): H 9.110 9.110 8.455 0.655 RESID 35 (C): HA 4.230 4.230 4.350 -0.120 RESID 35 (C): H 7.660 7.660 8.371 -0.711 RESID 36 (V): HA 4.630 4.630 4.367 0.263 RESID 36 (V): H 7.360 7.360 8.230 -0.870 RESID 37 (G): H 7.670 7.670 7.909 -0.239 RESID 38 (I): HA 4.340 4.340 4.025 0.315 RESID 38 (I): H 8.510 8.510 8.075 0.435 RESID 39 (S): HA 4.450 4.450 4.429 0.021 RESID 39 (S): H 8.010 8.010 8.296 -0.286 RESID 40 (E): HA 2.620 2.620 3.056 -0.436 RESID 40 (E): H 8.660 8.660 8.843 -0.183 RESID 41 (A): HA 3.940 3.940 4.156 -0.216 RESID 41 (A): H 8.120 8.120 8.081 0.039 RESID 42 (R): HA 4.100 4.100 4.051 0.049 RESID 42 (R): H 7.840 7.840 8.330 -0.490 RESID 43 (G): H 8.840 8.840 8.443 0.397 RESID 44 (R): HA 4.240 4.240 4.199 0.041 RESID 44 (R): H 8.240 8.240 7.636 0.604 RESID 45 (L): HA 4.140 4.140 4.101 0.039 RESID 45 (L): H 7.610 7.610 8.094 -0.484 RESID 46 (L): HA 4.110 4.110 3.941 0.170 RESID 46 (L): H 8.150 8.150 7.785 0.365 RESID 47 (E): HA 4.190 4.190 4.109 0.081 RESID 47 (E): H 7.800 7.800 7.623 0.177 RESID 48 (R): HA 4.160 4.160 4.284 -0.124 RESID 48 (R): H 8.250 8.250 7.615 0.635 RESID 49 (N): HA 4.740 4.740 4.770 -0.030 RESID 49 (N): H 8.280 8.280 8.107 0.173 RESID 50 (G): H 8.060 8.060 8.058 0.002 RESID 51 (E): HA 4.360 4.360 4.254 0.106 RESID 51 (E): H 8.180 8.180 7.927 0.253 RESID 52 (D): HA 4.650 4.650 4.365 0.285 RESID 52 (D): H 8.350 8.350 8.367 -0.017 RESID 53 (Y): HA 4.490 4.490 4.518 -0.028 RESID 53 (Y): H 9.200 9.200 7.979 1.221 RESID 54 (I): HA 4.650 4.650 4.109 0.541 RESID 54 (I): H 6.790 6.790 7.274 -0.484 RESID 55 (C): HA 4.320 4.320 4.251 0.069 RESID 55 (C): H 9.070 9.070 8.117 0.953 RESID 56 (P): HA 4.200 4.200 4.133 0.067 RESID 57 (N): HA 4.570 4.570 4.619 -0.049 RESID 57 (N): H 8.370 8.370 7.890 0.480 RESID 58 (C): HA 4.030 4.030 4.252 -0.222 RESID 58 (C): H 8.300 8.300 7.587 0.714 RESID 59 (T): HA 3.860 3.860 3.956 -0.096 RESID 59 (T): H 7.600 7.600 7.681 -0.081 RESID 60 (I): HA 4.210 4.210 4.386 -0.176 RESID 60 (I): H 7.480 7.480 7.582 -0.102 N HA C CA CB H RESID 3 (M): ----- -0.341 ----- ----- ----- -0.432 RESID 4 (D): ----- -0.156 ----- ----- ----- -0.389 RESID 5 (P): ----- -0.172 ----- ----- ----- ----- RESID 6 (N): ----- 0.155 ----- ----- ----- 0.318 RESID 7 (A): ----- -0.577 ----- ----- ----- -0.447 RESID 8 (L): ----- -0.426 ----- ----- ----- -0.218 RESID 9 (Y): ----- 0.022 ----- ----- ----- -0.667 RESID 10 (C): ----- -0.324 ----- ----- ----- -0.523 RESID 11 (I): ----- 0.534 ----- ----- ----- 1.371 RESID 12 (C): ----- 0.119 ----- ----- ----- -0.470 RESID 13 (R): ----- -0.054 ----- ----- ----- -0.518 RESID 14 (Q): ----- 0.273 ----- ----- ----- -0.142 RESID 15 (P): ----- 0.609 ----- ----- ----- ----- RESID 16 (H): ----- 0.045 ----- ----- ----- 0.813 RESID 17 (N): ----- -0.233 ----- ----- ----- 0.230 RESID 18 (N): ----- -0.662 ----- ----- ----- 0.926 RESID 19 (R): ----- -0.279 ----- ----- ----- -0.448 RESID 20 (F): ----- 0.104 ----- ----- ----- 0.152 RESID 21 (M): ----- 0.480 ----- ----- ----- 0.536 RESID 22 (I): ----- -0.106 ----- ----- ----- -0.074 RESID 23 (C): ----- 0.261 ----- ----- ----- -0.058 RESID 24 (C): ----- -0.523 ----- ----- ----- -0.222 RESID 25 (D): ----- ----- ----- ----- ----- 1.009 RESID 26 (R): ----- 0.380 ----- ----- ----- 1.161 RESID 27 (C): ----- -0.061 ----- ----- ----- 0.740 RESID 28 (E): ----- 0.214 ----- ----- ----- -0.652 RESID 29 (E): ----- 0.040 ----- ----- ----- 0.445 RESID 30 (W): ----- -0.620 ----- ----- ----- 0.130 RESID 31 (F): ----- -0.257 ----- ----- ----- -0.147 RESID 32 (H): ----- 0.356 ----- ----- ----- 1.221 RESID 33 (G): ----- ----- ----- ----- ----- 0.269 RESID 34 (D): ----- -0.128 ----- ----- ----- 0.655 RESID 35 (C): ----- -0.120 ----- ----- ----- -0.711 RESID 36 (V): ----- 0.263 ----- ----- ----- -0.870 RESID 37 (G): ----- ----- ----- ----- ----- -0.239 RESID 38 (I): ----- 0.315 ----- ----- ----- 0.435 RESID 39 (S): ----- 0.021 ----- ----- ----- -0.286 RESID 40 (E): ----- -0.436 ----- ----- ----- -0.183 RESID 41 (A): ----- -0.216 ----- ----- ----- 0.039 RESID 42 (R): ----- 0.049 ----- ----- ----- -0.490 RESID 43 (G): ----- ----- ----- ----- ----- 0.397 RESID 44 (R): ----- 0.041 ----- ----- ----- 0.604 RESID 45 (L): ----- 0.039 ----- ----- ----- -0.484 RESID 46 (L): ----- 0.170 ----- ----- ----- 0.365 RESID 47 (E): ----- 0.081 ----- ----- ----- 0.177 RESID 48 (R): ----- -0.124 ----- ----- ----- 0.635 RESID 49 (N): ----- -0.030 ----- ----- ----- 0.173 RESID 50 (G): ----- ----- ----- ----- ----- 0.002 RESID 51 (E): ----- 0.106 ----- ----- ----- 0.253 RESID 52 (D): ----- 0.285 ----- ----- ----- -0.017 RESID 53 (Y): ----- -0.028 ----- ----- ----- 1.221 RESID 54 (I): ----- 0.541 ----- ----- ----- -0.484 RESID 55 (C): ----- 0.069 ----- ----- ----- 0.953 RESID 56 (P): ----- 0.067 ----- ----- ----- ----- RESID 57 (N): ----- -0.049 ----- ----- ----- 0.480 RESID 58 (C): ----- -0.222 ----- ----- ----- 0.714 RESID 59 (T): ----- -0.096 ----- ----- ----- -0.081 RESID 60 (I): ----- -0.176 ----- ----- ----- -0.102 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 62 Average Difference: -0.012 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 55 Average Difference: -0.129 +/- 0.565 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.791 -0.311 RESID 3 (M): HA 4.100 4.100 4.430 -0.330 RESID 3 (M): H 8.340 8.340 8.609 -0.269 RESID 4 (D): HA 4.960 4.960 5.098 -0.138 RESID 4 (D): H 8.430 8.430 8.618 -0.188 RESID 5 (P): HA 4.410 4.410 4.657 -0.247 RESID 6 (N): HA 4.860 4.860 4.639 0.221 RESID 6 (N): H 8.660 8.660 8.368 0.292 RESID 7 (A): HA 4.050 4.050 4.583 -0.533 RESID 7 (A): H 7.140 7.140 7.336 -0.196 RESID 8 (L): HA 3.880 3.880 4.374 -0.494 RESID 8 (L): H 7.780 7.780 7.911 -0.131 RESID 9 (Y): HA 4.830 4.830 4.533 0.297 RESID 9 (Y): H 7.800 7.800 8.510 -0.710 RESID 10 (C): HA 3.930 3.930 4.133 -0.203 RESID 10 (C): H 7.760 7.760 8.234 -0.474 RESID 11 (I): HA 4.440 4.440 3.902 0.538 RESID 11 (I): H 10.080 10.080 8.741 1.339 RESID 12 (C): HA 4.640 4.640 4.526 0.114 RESID 12 (C): H 7.590 7.590 7.990 -0.400 RESID 13 (R): HA 3.890 3.890 3.976 -0.086 RESID 13 (R): H 7.690 7.690 8.177 -0.487 RESID 14 (Q): HA 5.060 5.060 4.778 0.282 RESID 14 (Q): H 8.110 8.110 8.226 -0.116 RESID 15 (P): HA 5.250 5.250 4.780 0.470 RESID 16 (H): HA 4.470 4.470 4.461 0.009 RESID 16 (H): H 9.800 9.800 9.026 0.774 RESID 17 (N): HA 4.170 4.170 4.368 -0.198 RESID 17 (N): H 8.450 8.450 8.327 0.123 RESID 18 (N): HA 4.210 4.210 4.879 -0.669 RESID 18 (N): H 9.010 9.010 8.150 0.860 RESID 19 (R): HA 4.430 4.430 4.674 -0.244 RESID 19 (R): H 7.710 7.710 8.034 -0.324 RESID 20 (F): HA 4.510 4.510 4.466 0.044 RESID 20 (F): H 8.680 8.680 8.433 0.247 RESID 21 (M): HA 5.310 5.310 5.032 0.278 RESID 21 (M): H 7.880 7.880 7.317 0.563 RESID 22 (I): HA 4.390 4.390 4.470 -0.080 RESID 22 (I): H 9.180 9.180 9.015 0.165 RESID 23 (C): HA 4.390 4.390 4.198 0.192 RESID 23 (C): H 8.000 8.000 8.121 -0.121 RESID 24 (C): HA 4.550 4.550 5.003 -0.453 RESID 24 (C): H 8.750 8.750 8.971 -0.221 RESID 25 (D): H 9.390 9.390 8.511 0.879 RESID 26 (R): HA 4.520 4.520 4.139 0.381 RESID 26 (R): H 9.390 9.390 8.274 1.116 RESID 27 (C): HA 4.770 4.770 4.846 -0.076 RESID 27 (C): H 8.550 8.550 7.772 0.778 RESID 28 (E): HA 4.180 4.180 3.954 0.226 RESID 28 (E): H 7.660 7.660 8.252 -0.592 RESID 29 (E): HA 4.630 4.630 4.639 -0.009 RESID 29 (E): H 8.220 8.220 7.784 0.436 RESID 30 (W): HA 4.840 4.840 5.454 -0.614 RESID 30 (W): H 8.250 8.250 8.064 0.186 RESID 31 (F): HA 4.580 4.580 4.803 -0.223 RESID 31 (F): H 9.210 9.210 9.376 -0.166 RESID 32 (H): HA 5.170 5.170 5.171 -0.001 RESID 32 (H): H 9.740 9.740 8.671 1.069 RESID 33 (G): H 9.090 9.090 8.728 0.362 RESID 34 (D): HA 4.400 4.400 4.636 -0.236 RESID 34 (D): H 9.110 9.110 8.642 0.468 RESID 35 (C): HA 4.230 4.230 4.395 -0.165 RESID 35 (C): H 7.660 7.660 7.654 0.006 RESID 36 (V): HA 4.630 4.630 4.224 0.406 RESID 36 (V): H 7.360 7.360 8.433 -1.073 RESID 37 (G): H 7.670 7.670 7.961 -0.291 RESID 38 (I): HA 4.340 4.340 4.045 0.295 RESID 38 (I): H 8.510 8.510 8.151 0.359 RESID 39 (S): HA 4.450 4.450 4.515 -0.065 RESID 39 (S): H 8.010 8.010 8.136 -0.126 RESID 40 (E): HA 2.620 2.620 2.788 -0.168 RESID 40 (E): H 8.660 8.660 8.953 -0.293 RESID 41 (A): HA 3.940 3.940 4.190 -0.250 RESID 41 (A): H 8.120 8.120 8.255 -0.135 RESID 42 (R): HA 4.100 4.100 4.112 -0.012 RESID 42 (R): H 7.840 7.840 7.554 0.286 RESID 43 (G): H 8.840 8.840 8.554 0.286 RESID 44 (R): HA 4.240 4.240 4.164 0.076 RESID 44 (R): H 8.240 8.240 7.641 0.599 RESID 45 (L): HA 4.140 4.140 4.218 -0.078 RESID 45 (L): H 7.610 7.610 7.267 0.343 RESID 46 (L): HA 4.110 4.110 4.206 -0.096 RESID 46 (L): H 8.150 8.150 7.264 0.886 RESID 47 (E): HA 4.190 4.190 4.066 0.124 RESID 47 (E): H 7.800 7.800 7.831 -0.031 RESID 48 (R): HA 4.160 4.160 4.188 -0.028 RESID 48 (R): H 8.250 8.250 8.075 0.175 RESID 49 (N): HA 4.740 4.740 4.641 0.099 RESID 49 (N): H 8.280 8.280 7.814 0.466 RESID 50 (G): H 8.060 8.060 7.998 0.062 RESID 51 (E): HA 4.360 4.360 4.327 0.033 RESID 51 (E): H 8.180 8.180 8.748 -0.568 RESID 52 (D): HA 4.650 4.650 4.264 0.386 RESID 52 (D): H 8.350 8.350 8.434 -0.084 RESID 53 (Y): HA 4.490 4.490 4.522 -0.032 RESID 53 (Y): H 9.200 9.200 7.922 1.278 RESID 54 (I): HA 4.650 4.650 4.102 0.548 RESID 54 (I): H 6.790 6.790 7.283 -0.493 RESID 55 (C): HA 4.320 4.320 4.235 0.085 RESID 55 (C): H 9.070 9.070 8.096 0.974 RESID 56 (P): HA 4.200 4.200 4.137 0.063 RESID 57 (N): HA 4.570 4.570 4.597 -0.027 RESID 57 (N): H 8.370 8.370 7.861 0.509 RESID 58 (C): HA 4.030 4.030 4.348 -0.318 RESID 58 (C): H 8.300 8.300 7.573 0.727 RESID 59 (T): HA 3.860 3.860 3.980 -0.120 RESID 59 (T): H 7.600 7.600 7.806 -0.206 RESID 60 (I): HA 4.210 4.210 4.433 -0.223 RESID 60 (I): H 7.480 7.480 7.410 0.070 N HA C CA CB H RESID 3 (M): ----- -0.330 ----- ----- ----- -0.269 RESID 4 (D): ----- -0.138 ----- ----- ----- -0.188 RESID 5 (P): ----- -0.247 ----- ----- ----- ----- RESID 6 (N): ----- 0.221 ----- ----- ----- 0.292 RESID 7 (A): ----- -0.533 ----- ----- ----- -0.196 RESID 8 (L): ----- -0.494 ----- ----- ----- -0.131 RESID 9 (Y): ----- 0.297 ----- ----- ----- -0.710 RESID 10 (C): ----- -0.203 ----- ----- ----- -0.474 RESID 11 (I): ----- 0.538 ----- ----- ----- 1.339 RESID 12 (C): ----- 0.114 ----- ----- ----- -0.400 RESID 13 (R): ----- -0.086 ----- ----- ----- -0.487 RESID 14 (Q): ----- 0.282 ----- ----- ----- -0.116 RESID 15 (P): ----- 0.470 ----- ----- ----- ----- RESID 16 (H): ----- 0.009 ----- ----- ----- 0.774 RESID 17 (N): ----- -0.198 ----- ----- ----- 0.123 RESID 18 (N): ----- -0.669 ----- ----- ----- 0.860 RESID 19 (R): ----- -0.244 ----- ----- ----- -0.324 RESID 20 (F): ----- 0.044 ----- ----- ----- 0.247 RESID 21 (M): ----- 0.278 ----- ----- ----- 0.563 RESID 22 (I): ----- -0.080 ----- ----- ----- 0.165 RESID 23 (C): ----- 0.192 ----- ----- ----- -0.121 RESID 24 (C): ----- -0.453 ----- ----- ----- -0.221 RESID 25 (D): ----- ----- ----- ----- ----- 0.879 RESID 26 (R): ----- 0.381 ----- ----- ----- 1.116 RESID 27 (C): ----- -0.076 ----- ----- ----- 0.778 RESID 28 (E): ----- 0.226 ----- ----- ----- -0.592 RESID 29 (E): ----- -0.009 ----- ----- ----- 0.436 RESID 30 (W): ----- -0.614 ----- ----- ----- 0.186 RESID 31 (F): ----- -0.223 ----- ----- ----- -0.166 RESID 32 (H): ----- -0.001 ----- ----- ----- 1.069 RESID 33 (G): ----- ----- ----- ----- ----- 0.362 RESID 34 (D): ----- -0.236 ----- ----- ----- 0.468 RESID 35 (C): ----- -0.165 ----- ----- ----- 0.006 RESID 36 (V): ----- 0.406 ----- ----- ----- -1.073 RESID 37 (G): ----- ----- ----- ----- ----- -0.291 RESID 38 (I): ----- 0.295 ----- ----- ----- 0.359 RESID 39 (S): ----- -0.065 ----- ----- ----- -0.126 RESID 40 (E): ----- -0.168 ----- ----- ----- -0.293 RESID 41 (A): ----- -0.250 ----- ----- ----- -0.135 RESID 42 (R): ----- -0.012 ----- ----- ----- 0.286 RESID 43 (G): ----- ----- ----- ----- ----- 0.286 RESID 44 (R): ----- 0.076 ----- ----- ----- 0.599 RESID 45 (L): ----- -0.078 ----- ----- ----- 0.343 RESID 46 (L): ----- -0.096 ----- ----- ----- 0.886 RESID 47 (E): ----- 0.124 ----- ----- ----- -0.031 RESID 48 (R): ----- -0.028 ----- ----- ----- 0.175 RESID 49 (N): ----- 0.099 ----- ----- ----- 0.466 RESID 50 (G): ----- ----- ----- ----- ----- 0.062 RESID 51 (E): ----- 0.033 ----- ----- ----- -0.568 RESID 52 (D): ----- 0.386 ----- ----- ----- -0.084 RESID 53 (Y): ----- -0.032 ----- ----- ----- 1.278 RESID 54 (I): ----- 0.548 ----- ----- ----- -0.493 RESID 55 (C): ----- 0.085 ----- ----- ----- 0.974 RESID 56 (P): ----- 0.063 ----- ----- ----- ----- RESID 57 (N): ----- -0.027 ----- ----- ----- 0.509 RESID 58 (C): ----- -0.318 ----- ----- ----- 0.727 RESID 59 (T): ----- -0.120 ----- ----- ----- -0.206 RESID 60 (I): ----- -0.223 ----- ----- ----- 0.070 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 62 Average Difference: 0.001 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 55 Average Difference: -0.163 +/- 0.536 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.445 0.035 RESID 3 (M): HA 4.100 4.100 4.431 -0.331 RESID 3 (M): H 8.340 8.340 8.369 -0.029 RESID 4 (D): HA 4.960 4.960 5.121 -0.161 RESID 4 (D): H 8.430 8.430 8.777 -0.347 RESID 5 (P): HA 4.410 4.410 4.538 -0.128 RESID 6 (N): HA 4.860 4.860 4.716 0.144 RESID 6 (N): H 8.660 8.660 8.402 0.258 RESID 7 (A): HA 4.050 4.050 4.676 -0.626 RESID 7 (A): H 7.140 7.140 7.573 -0.433 RESID 8 (L): HA 3.880 3.880 4.314 -0.434 RESID 8 (L): H 7.780 7.780 7.869 -0.089 RESID 9 (Y): HA 4.830 4.830 4.497 0.333 RESID 9 (Y): H 7.800 7.800 8.364 -0.564 RESID 10 (C): HA 3.930 3.930 4.267 -0.337 RESID 10 (C): H 7.760 7.760 8.293 -0.533 RESID 11 (I): HA 4.440 4.440 3.910 0.530 RESID 11 (I): H 10.080 10.080 8.704 1.376 RESID 12 (C): HA 4.640 4.640 4.518 0.122 RESID 12 (C): H 7.590 7.590 8.153 -0.563 RESID 13 (R): HA 3.890 3.890 3.980 -0.090 RESID 13 (R): H 7.690 7.690 8.267 -0.577 RESID 14 (Q): HA 5.060 5.060 4.857 0.203 RESID 14 (Q): H 8.110 8.110 8.265 -0.155 RESID 15 (P): HA 5.250 5.250 4.650 0.600 RESID 16 (H): HA 4.470 4.470 4.403 0.067 RESID 16 (H): H 9.800 9.800 8.985 0.815 RESID 17 (N): HA 4.170 4.170 4.385 -0.215 RESID 17 (N): H 8.450 8.450 8.264 0.186 RESID 18 (N): HA 4.210 4.210 4.842 -0.632 RESID 18 (N): H 9.010 9.010 8.070 0.940 RESID 19 (R): HA 4.430 4.430 4.612 -0.182 RESID 19 (R): H 7.710 7.710 8.110 -0.400 RESID 20 (F): HA 4.510 4.510 4.414 0.096 RESID 20 (F): H 8.680 8.680 8.682 -0.002 RESID 21 (M): HA 5.310 5.310 4.801 0.509 RESID 21 (M): H 7.880 7.880 7.458 0.422 RESID 22 (I): HA 4.390 4.390 4.444 -0.054 RESID 22 (I): H 9.180 9.180 9.211 -0.031 RESID 23 (C): HA 4.390 4.390 4.139 0.251 RESID 23 (C): H 8.000 8.000 8.050 -0.050 RESID 24 (C): HA 4.550 4.550 5.042 -0.492 RESID 24 (C): H 8.750 8.750 8.966 -0.216 RESID 25 (D): H 9.390 9.390 8.428 0.962 RESID 26 (R): HA 4.520 4.520 4.133 0.387 RESID 26 (R): H 9.390 9.390 8.214 1.176 RESID 27 (C): HA 4.770 4.770 4.815 -0.045 RESID 27 (C): H 8.550 8.550 7.825 0.725 RESID 28 (E): HA 4.180 4.180 3.974 0.206 RESID 28 (E): H 7.660 7.660 8.228 -0.568 RESID 29 (E): HA 4.630 4.630 4.503 0.127 RESID 29 (E): H 8.220 8.220 7.828 0.392 RESID 30 (W): HA 4.840 4.840 5.499 -0.659 RESID 30 (W): H 8.250 8.250 7.998 0.252 RESID 31 (F): HA 4.580 4.580 4.841 -0.261 RESID 31 (F): H 9.210 9.210 9.330 -0.120 RESID 32 (H): HA 5.170 5.170 4.787 0.383 RESID 32 (H): H 9.740 9.740 8.567 1.173 RESID 33 (G): H 9.090 9.090 8.797 0.293 RESID 34 (D): HA 4.400 4.400 4.550 -0.150 RESID 34 (D): H 9.110 9.110 8.468 0.642 RESID 35 (C): HA 4.230 4.230 4.362 -0.132 RESID 35 (C): H 7.660 7.660 8.292 -0.632 RESID 36 (V): HA 4.630 4.630 4.253 0.377 RESID 36 (V): H 7.360 7.360 8.262 -0.902 RESID 37 (G): H 7.670 7.670 7.885 -0.215 RESID 38 (I): HA 4.340 4.340 4.070 0.270 RESID 38 (I): H 8.510 8.510 7.986 0.524 RESID 39 (S): HA 4.450 4.450 4.493 -0.043 RESID 39 (S): H 8.010 8.010 8.167 -0.157 RESID 40 (E): HA 2.620 2.620 2.933 -0.313 RESID 40 (E): H 8.660 8.660 8.867 -0.207 RESID 41 (A): HA 3.940 3.940 4.155 -0.215 RESID 41 (A): H 8.120 8.120 8.055 0.065 RESID 42 (R): HA 4.100 4.100 4.033 0.067 RESID 42 (R): H 7.840 7.840 8.356 -0.516 RESID 43 (G): H 8.840 8.840 8.470 0.370 RESID 44 (R): HA 4.240 4.240 4.182 0.058 RESID 44 (R): H 8.240 8.240 7.587 0.653 RESID 45 (L): HA 4.140 4.140 4.091 0.049 RESID 45 (L): H 7.610 7.610 8.097 -0.487 RESID 46 (L): HA 4.110 4.110 3.911 0.199 RESID 46 (L): H 8.150 8.150 7.790 0.360 RESID 47 (E): HA 4.190 4.190 4.119 0.071 RESID 47 (E): H 7.800 7.800 7.756 0.044 RESID 48 (R): HA 4.160 4.160 4.267 -0.107 RESID 48 (R): H 8.250 8.250 7.584 0.666 RESID 49 (N): HA 4.740 4.740 4.737 0.003 RESID 49 (N): H 8.280 8.280 8.257 0.023 RESID 50 (G): H 8.060 8.060 7.962 0.098 RESID 51 (E): HA 4.360 4.360 4.354 0.006 RESID 51 (E): H 8.180 8.180 8.137 0.043 RESID 52 (D): HA 4.650 4.650 4.449 0.201 RESID 52 (D): H 8.350 8.350 8.572 -0.222 RESID 53 (Y): HA 4.490 4.490 4.478 0.012 RESID 53 (Y): H 9.200 9.200 7.907 1.293 RESID 54 (I): HA 4.650 4.650 4.097 0.553 RESID 54 (I): H 6.790 6.790 7.247 -0.457 RESID 55 (C): HA 4.320 4.320 4.256 0.064 RESID 55 (C): H 9.070 9.070 8.110 0.960 RESID 56 (P): HA 4.200 4.200 4.137 0.063 RESID 57 (N): HA 4.570 4.570 4.628 -0.058 RESID 57 (N): H 8.370 8.370 7.881 0.489 RESID 58 (C): HA 4.030 4.030 4.306 -0.276 RESID 58 (C): H 8.300 8.300 7.572 0.728 RESID 59 (T): HA 3.860 3.860 3.930 -0.070 RESID 59 (T): H 7.600 7.600 7.610 -0.010 RESID 60 (I): HA 4.210 4.210 4.362 -0.152 RESID 60 (I): H 7.480 7.480 7.564 -0.084 N HA C CA CB H RESID 3 (M): ----- -0.331 ----- ----- ----- -0.029 RESID 4 (D): ----- -0.161 ----- ----- ----- -0.347 RESID 5 (P): ----- -0.128 ----- ----- ----- ----- RESID 6 (N): ----- 0.144 ----- ----- ----- 0.258 RESID 7 (A): ----- -0.626 ----- ----- ----- -0.433 RESID 8 (L): ----- -0.434 ----- ----- ----- -0.089 RESID 9 (Y): ----- 0.333 ----- ----- ----- -0.564 RESID 10 (C): ----- -0.337 ----- ----- ----- -0.533 RESID 11 (I): ----- 0.530 ----- ----- ----- 1.376 RESID 12 (C): ----- 0.122 ----- ----- ----- -0.563 RESID 13 (R): ----- -0.090 ----- ----- ----- -0.577 RESID 14 (Q): ----- 0.203 ----- ----- ----- -0.155 RESID 15 (P): ----- 0.600 ----- ----- ----- ----- RESID 16 (H): ----- 0.067 ----- ----- ----- 0.815 RESID 17 (N): ----- -0.215 ----- ----- ----- 0.186 RESID 18 (N): ----- -0.632 ----- ----- ----- 0.940 RESID 19 (R): ----- -0.182 ----- ----- ----- -0.400 RESID 20 (F): ----- 0.096 ----- ----- ----- -0.002 RESID 21 (M): ----- 0.509 ----- ----- ----- 0.422 RESID 22 (I): ----- -0.054 ----- ----- ----- -0.031 RESID 23 (C): ----- 0.251 ----- ----- ----- -0.050 RESID 24 (C): ----- -0.492 ----- ----- ----- -0.216 RESID 25 (D): ----- ----- ----- ----- ----- 0.962 RESID 26 (R): ----- 0.387 ----- ----- ----- 1.176 RESID 27 (C): ----- -0.045 ----- ----- ----- 0.725 RESID 28 (E): ----- 0.206 ----- ----- ----- -0.568 RESID 29 (E): ----- 0.127 ----- ----- ----- 0.392 RESID 30 (W): ----- -0.659 ----- ----- ----- 0.252 RESID 31 (F): ----- -0.261 ----- ----- ----- -0.120 RESID 32 (H): ----- 0.383 ----- ----- ----- 1.173 RESID 33 (G): ----- ----- ----- ----- ----- 0.293 RESID 34 (D): ----- -0.150 ----- ----- ----- 0.642 RESID 35 (C): ----- -0.132 ----- ----- ----- -0.632 RESID 36 (V): ----- 0.377 ----- ----- ----- -0.902 RESID 37 (G): ----- ----- ----- ----- ----- -0.215 RESID 38 (I): ----- 0.270 ----- ----- ----- 0.524 RESID 39 (S): ----- -0.043 ----- ----- ----- -0.157 RESID 40 (E): ----- -0.313 ----- ----- ----- -0.207 RESID 41 (A): ----- -0.215 ----- ----- ----- 0.065 RESID 42 (R): ----- 0.067 ----- ----- ----- -0.516 RESID 43 (G): ----- ----- ----- ----- ----- 0.370 RESID 44 (R): ----- 0.058 ----- ----- ----- 0.653 RESID 45 (L): ----- 0.049 ----- ----- ----- -0.487 RESID 46 (L): ----- 0.199 ----- ----- ----- 0.360 RESID 47 (E): ----- 0.071 ----- ----- ----- 0.044 RESID 48 (R): ----- -0.107 ----- ----- ----- 0.666 RESID 49 (N): ----- 0.003 ----- ----- ----- 0.023 RESID 50 (G): ----- ----- ----- ----- ----- 0.098 RESID 51 (E): ----- 0.006 ----- ----- ----- 0.043 RESID 52 (D): ----- 0.201 ----- ----- ----- -0.222 RESID 53 (Y): ----- 0.012 ----- ----- ----- 1.293 RESID 54 (I): ----- 0.553 ----- ----- ----- -0.457 RESID 55 (C): ----- 0.064 ----- ----- ----- 0.960 RESID 56 (P): ----- 0.063 ----- ----- ----- ----- RESID 57 (N): ----- -0.058 ----- ----- ----- 0.489 RESID 58 (C): ----- -0.276 ----- ----- ----- 0.728 RESID 59 (T): ----- -0.070 ----- ----- ----- -0.010 RESID 60 (I): ----- -0.152 ----- ----- ----- -0.084 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 62 Average Difference: -0.021 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 55 Average Difference: -0.134 +/- 0.556 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.715 -0.235 RESID 3 (M): HA 4.100 4.100 4.564 -0.464 RESID 3 (M): H 8.340 8.340 8.483 -0.143 RESID 4 (D): HA 4.960 4.960 5.131 -0.171 RESID 4 (D): H 8.430 8.430 8.916 -0.486 RESID 5 (P): HA 4.410 4.410 4.530 -0.120 RESID 6 (N): HA 4.860 4.860 4.671 0.189 RESID 6 (N): H 8.660 8.660 8.622 0.038 RESID 7 (A): HA 4.050 4.050 4.512 -0.462 RESID 7 (A): H 7.140 7.140 7.295 -0.155 RESID 8 (L): HA 3.880 3.880 4.345 -0.465 RESID 8 (L): H 7.780 7.780 7.877 -0.097 RESID 9 (Y): HA 4.830 4.830 4.488 0.342 RESID 9 (Y): H 7.800 7.800 8.346 -0.546 RESID 10 (C): HA 3.930 3.930 4.246 -0.316 RESID 10 (C): H 7.760 7.760 8.287 -0.527 RESID 11 (I): HA 4.440 4.440 3.888 0.552 RESID 11 (I): H 10.080 10.080 8.656 1.424 RESID 12 (C): HA 4.640 4.640 4.508 0.132 RESID 12 (C): H 7.590 7.590 7.947 -0.357 RESID 13 (R): HA 3.890 3.890 3.959 -0.069 RESID 13 (R): H 7.690 7.690 8.213 -0.523 RESID 14 (Q): HA 5.060 5.060 4.791 0.269 RESID 14 (Q): H 8.110 8.110 8.251 -0.141 RESID 15 (P): HA 5.250 5.250 4.630 0.620 RESID 16 (H): HA 4.470 4.470 4.421 0.049 RESID 16 (H): H 9.800 9.800 8.948 0.852 RESID 17 (N): HA 4.170 4.170 4.398 -0.228 RESID 17 (N): H 8.450 8.450 8.192 0.258 RESID 18 (N): HA 4.210 4.210 4.899 -0.689 RESID 18 (N): H 9.010 9.010 8.068 0.942 RESID 19 (R): HA 4.430 4.430 4.629 -0.199 RESID 19 (R): H 7.710 7.710 8.164 -0.454 RESID 20 (F): HA 4.510 4.510 4.403 0.107 RESID 20 (F): H 8.680 8.680 8.685 -0.005 RESID 21 (M): HA 5.310 5.310 4.786 0.524 RESID 21 (M): H 7.880 7.880 7.326 0.554 RESID 22 (I): HA 4.390 4.390 4.455 -0.065 RESID 22 (I): H 9.180 9.180 9.211 -0.031 RESID 23 (C): HA 4.390 4.390 4.155 0.235 RESID 23 (C): H 8.000 8.000 8.056 -0.056 RESID 24 (C): HA 4.550 4.550 5.062 -0.512 RESID 24 (C): H 8.750 8.750 8.968 -0.218 RESID 25 (D): H 9.390 9.390 8.387 1.003 RESID 26 (R): HA 4.520 4.520 4.138 0.382 RESID 26 (R): H 9.390 9.390 8.242 1.148 RESID 27 (C): HA 4.770 4.770 4.827 -0.057 RESID 27 (C): H 8.550 8.550 7.830 0.720 RESID 28 (E): HA 4.180 4.180 3.970 0.210 RESID 28 (E): H 7.660 7.660 8.225 -0.565 RESID 29 (E): HA 4.630 4.630 4.605 0.025 RESID 29 (E): H 8.220 8.220 7.787 0.433 RESID 30 (W): HA 4.840 4.840 5.494 -0.654 RESID 30 (W): H 8.250 8.250 8.021 0.229 RESID 31 (F): HA 4.580 4.580 4.823 -0.243 RESID 31 (F): H 9.210 9.210 9.330 -0.120 RESID 32 (H): HA 5.170 5.170 4.819 0.351 RESID 32 (H): H 9.740 9.740 8.492 1.248 RESID 33 (G): H 9.090 9.090 8.818 0.272 RESID 34 (D): HA 4.400 4.400 4.581 -0.181 RESID 34 (D): H 9.110 9.110 8.476 0.634 RESID 35 (C): HA 4.230 4.230 4.374 -0.144 RESID 35 (C): H 7.660 7.660 8.286 -0.626 RESID 36 (V): HA 4.630 4.630 4.267 0.363 RESID 36 (V): H 7.360 7.360 8.335 -0.975 RESID 37 (G): H 7.670 7.670 7.804 -0.134 RESID 38 (I): HA 4.340 4.340 4.022 0.318 RESID 38 (I): H 8.510 8.510 8.006 0.504 RESID 39 (S): HA 4.450 4.450 4.411 0.039 RESID 39 (S): H 8.010 8.010 8.106 -0.096 RESID 40 (E): HA 2.620 2.620 2.863 -0.243 RESID 40 (E): H 8.660 8.660 8.917 -0.257 RESID 41 (A): HA 3.940 3.940 4.236 -0.296 RESID 41 (A): H 8.120 8.120 8.138 -0.018 RESID 42 (R): HA 4.100 4.100 4.118 -0.018 RESID 42 (R): H 7.840 7.840 7.384 0.456 RESID 43 (G): H 8.840 8.840 8.566 0.274 RESID 44 (R): HA 4.240 4.240 4.273 -0.033 RESID 44 (R): H 8.240 8.240 7.539 0.701 RESID 45 (L): HA 4.140 4.140 4.112 0.028 RESID 45 (L): H 7.610 7.610 7.639 -0.029 RESID 46 (L): HA 4.110 4.110 4.021 0.089 RESID 46 (L): H 8.150 8.150 7.727 0.423 RESID 47 (E): HA 4.190 4.190 4.113 0.077 RESID 47 (E): H 7.800 7.800 7.677 0.123 RESID 48 (R): HA 4.160 4.160 4.293 -0.133 RESID 48 (R): H 8.250 8.250 7.586 0.664 RESID 49 (N): HA 4.740 4.740 4.789 -0.049 RESID 49 (N): H 8.280 8.280 7.723 0.557 RESID 50 (G): H 8.060 8.060 7.948 0.112 RESID 51 (E): HA 4.360 4.360 4.466 -0.106 RESID 51 (E): H 8.180 8.180 7.891 0.289 RESID 52 (D): HA 4.650 4.650 4.425 0.225 RESID 52 (D): H 8.350 8.350 8.561 -0.211 RESID 53 (Y): HA 4.490 4.490 4.485 0.005 RESID 53 (Y): H 9.200 9.200 7.905 1.295 RESID 54 (I): HA 4.650 4.650 4.100 0.550 RESID 54 (I): H 6.790 6.790 7.244 -0.454 RESID 55 (C): HA 4.320 4.320 4.251 0.069 RESID 55 (C): H 9.070 9.070 8.111 0.959 RESID 56 (P): HA 4.200 4.200 4.136 0.064 RESID 57 (N): HA 4.570 4.570 4.600 -0.030 RESID 57 (N): H 8.370 8.370 7.815 0.555 RESID 58 (C): HA 4.030 4.030 4.403 -0.373 RESID 58 (C): H 8.300 8.300 7.748 0.552 RESID 59 (T): HA 3.860 3.860 3.999 -0.139 RESID 59 (T): H 7.600 7.600 7.721 -0.121 RESID 60 (I): HA 4.210 4.210 4.508 -0.298 RESID 60 (I): H 7.480 7.480 7.575 -0.095 N HA C CA CB H RESID 3 (M): ----- -0.464 ----- ----- ----- -0.143 RESID 4 (D): ----- -0.171 ----- ----- ----- -0.486 RESID 5 (P): ----- -0.120 ----- ----- ----- ----- RESID 6 (N): ----- 0.189 ----- ----- ----- 0.038 RESID 7 (A): ----- -0.462 ----- ----- ----- -0.155 RESID 8 (L): ----- -0.465 ----- ----- ----- -0.097 RESID 9 (Y): ----- 0.342 ----- ----- ----- -0.546 RESID 10 (C): ----- -0.316 ----- ----- ----- -0.527 RESID 11 (I): ----- 0.552 ----- ----- ----- 1.424 RESID 12 (C): ----- 0.132 ----- ----- ----- -0.357 RESID 13 (R): ----- -0.069 ----- ----- ----- -0.523 RESID 14 (Q): ----- 0.269 ----- ----- ----- -0.141 RESID 15 (P): ----- 0.620 ----- ----- ----- ----- RESID 16 (H): ----- 0.049 ----- ----- ----- 0.852 RESID 17 (N): ----- -0.228 ----- ----- ----- 0.258 RESID 18 (N): ----- -0.689 ----- ----- ----- 0.942 RESID 19 (R): ----- -0.199 ----- ----- ----- -0.454 RESID 20 (F): ----- 0.107 ----- ----- ----- -0.005 RESID 21 (M): ----- 0.524 ----- ----- ----- 0.554 RESID 22 (I): ----- -0.065 ----- ----- ----- -0.031 RESID 23 (C): ----- 0.235 ----- ----- ----- -0.056 RESID 24 (C): ----- -0.512 ----- ----- ----- -0.218 RESID 25 (D): ----- ----- ----- ----- ----- 1.003 RESID 26 (R): ----- 0.382 ----- ----- ----- 1.148 RESID 27 (C): ----- -0.057 ----- ----- ----- 0.720 RESID 28 (E): ----- 0.210 ----- ----- ----- -0.565 RESID 29 (E): ----- 0.025 ----- ----- ----- 0.433 RESID 30 (W): ----- -0.654 ----- ----- ----- 0.229 RESID 31 (F): ----- -0.243 ----- ----- ----- -0.120 RESID 32 (H): ----- 0.351 ----- ----- ----- 1.248 RESID 33 (G): ----- ----- ----- ----- ----- 0.272 RESID 34 (D): ----- -0.181 ----- ----- ----- 0.634 RESID 35 (C): ----- -0.144 ----- ----- ----- -0.626 RESID 36 (V): ----- 0.363 ----- ----- ----- -0.975 RESID 37 (G): ----- ----- ----- ----- ----- -0.134 RESID 38 (I): ----- 0.318 ----- ----- ----- 0.504 RESID 39 (S): ----- 0.039 ----- ----- ----- -0.096 RESID 40 (E): ----- -0.243 ----- ----- ----- -0.257 RESID 41 (A): ----- -0.296 ----- ----- ----- -0.018 RESID 42 (R): ----- -0.018 ----- ----- ----- 0.456 RESID 43 (G): ----- ----- ----- ----- ----- 0.274 RESID 44 (R): ----- -0.033 ----- ----- ----- 0.701 RESID 45 (L): ----- 0.028 ----- ----- ----- -0.029 RESID 46 (L): ----- 0.089 ----- ----- ----- 0.423 RESID 47 (E): ----- 0.077 ----- ----- ----- 0.123 RESID 48 (R): ----- -0.133 ----- ----- ----- 0.664 RESID 49 (N): ----- -0.049 ----- ----- ----- 0.557 RESID 50 (G): ----- ----- ----- ----- ----- 0.112 RESID 51 (E): ----- -0.106 ----- ----- ----- 0.289 RESID 52 (D): ----- 0.225 ----- ----- ----- -0.211 RESID 53 (Y): ----- 0.005 ----- ----- ----- 1.295 RESID 54 (I): ----- 0.550 ----- ----- ----- -0.454 RESID 55 (C): ----- 0.069 ----- ----- ----- 0.959 RESID 56 (P): ----- 0.064 ----- ----- ----- ----- RESID 57 (N): ----- -0.030 ----- ----- ----- 0.555 RESID 58 (C): ----- -0.373 ----- ----- ----- 0.552 RESID 59 (T): ----- -0.139 ----- ----- ----- -0.121 RESID 60 (I): ----- -0.298 ----- ----- ----- -0.095 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 62 Average Difference: -0.006 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 55 Average Difference: -0.178 +/- 0.549 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.743 -0.263 RESID 3 (M): HA 4.100 4.100 4.499 -0.399 RESID 3 (M): H 8.340 8.340 8.512 -0.172 RESID 4 (D): HA 4.960 4.960 4.980 -0.020 RESID 4 (D): H 8.430 8.430 8.482 -0.052 RESID 5 (P): HA 4.410 4.410 4.365 0.045 RESID 6 (N): HA 4.860 4.860 4.660 0.200 RESID 6 (N): H 8.660 8.660 8.588 0.072 RESID 7 (A): HA 4.050 4.050 4.527 -0.477 RESID 7 (A): H 7.140 7.140 7.263 -0.123 RESID 8 (L): HA 3.880 3.880 4.370 -0.490 RESID 8 (L): H 7.780 7.780 7.802 -0.022 RESID 9 (Y): HA 4.830 4.830 4.444 0.386 RESID 9 (Y): H 7.800 7.800 8.296 -0.496 RESID 10 (C): HA 3.930 3.930 4.185 -0.255 RESID 10 (C): H 7.760 7.760 8.283 -0.523 RESID 11 (I): HA 4.440 4.440 3.907 0.533 RESID 11 (I): H 10.080 10.080 8.784 1.296 RESID 12 (C): HA 4.640 4.640 4.603 0.037 RESID 12 (C): H 7.590 7.590 8.364 -0.774 RESID 13 (R): HA 3.890 3.890 3.958 -0.068 RESID 13 (R): H 7.690 7.690 8.212 -0.522 RESID 14 (Q): HA 5.060 5.060 4.888 0.172 RESID 14 (Q): H 8.110 8.110 8.293 -0.183 RESID 15 (P): HA 5.250 5.250 4.806 0.444 RESID 16 (H): HA 4.470 4.470 4.467 0.003 RESID 16 (H): H 9.800 9.800 9.039 0.761 RESID 17 (N): HA 4.170 4.170 4.371 -0.201 RESID 17 (N): H 8.450 8.450 8.682 -0.232 RESID 18 (N): HA 4.210 4.210 4.871 -0.661 RESID 18 (N): H 9.010 9.010 8.091 0.919 RESID 19 (R): HA 4.430 4.430 4.611 -0.181 RESID 19 (R): H 7.710 7.710 8.167 -0.457 RESID 20 (F): HA 4.510 4.510 4.388 0.122 RESID 20 (F): H 8.680 8.680 8.673 0.007 RESID 21 (M): HA 5.310 5.310 5.035 0.275 RESID 21 (M): H 7.880 7.880 7.310 0.570 RESID 22 (I): HA 4.390 4.390 4.443 -0.053 RESID 22 (I): H 9.180 9.180 9.164 0.016 RESID 23 (C): HA 4.390 4.390 4.221 0.169 RESID 23 (C): H 8.000 8.000 8.027 -0.026 RESID 24 (C): HA 4.550 4.550 5.017 -0.467 RESID 24 (C): H 8.750 8.750 8.974 -0.224 RESID 25 (D): H 9.390 9.390 8.471 0.919 RESID 26 (R): HA 4.520 4.520 4.135 0.385 RESID 26 (R): H 9.390 9.390 8.238 1.152 RESID 27 (C): HA 4.770 4.770 4.762 0.008 RESID 27 (C): H 8.550 8.550 7.787 0.763 RESID 28 (E): HA 4.180 4.180 4.007 0.173 RESID 28 (E): H 7.660 7.660 8.175 -0.515 RESID 29 (E): HA 4.630 4.630 4.650 -0.020 RESID 29 (E): H 8.220 8.220 7.804 0.416 RESID 30 (W): HA 4.840 4.840 5.482 -0.642 RESID 30 (W): H 8.250 8.250 8.076 0.174 RESID 31 (F): HA 4.580 4.580 4.755 -0.175 RESID 31 (F): H 9.210 9.210 9.373 -0.163 RESID 32 (H): HA 5.170 5.170 5.170 0.000 RESID 32 (H): H 9.740 9.740 8.687 1.053 RESID 33 (G): H 9.090 9.090 8.759 0.331 RESID 34 (D): HA 4.400 4.400 4.557 -0.157 RESID 34 (D): H 9.110 9.110 8.553 0.557 RESID 35 (C): HA 4.230 4.230 4.383 -0.153 RESID 35 (C): H 7.660 7.660 8.207 -0.547 RESID 36 (V): HA 4.630 4.630 4.329 0.301 RESID 36 (V): H 7.360 7.360 8.448 -1.088 RESID 37 (G): H 7.670 7.670 7.937 -0.267 RESID 38 (I): HA 4.340 4.340 4.107 0.233 RESID 38 (I): H 8.510 8.510 8.098 0.412 RESID 39 (S): HA 4.450 4.450 4.494 -0.044 RESID 39 (S): H 8.010 8.010 8.224 -0.214 RESID 40 (E): HA 2.620 2.620 2.883 -0.263 RESID 40 (E): H 8.660 8.660 8.963 -0.303 RESID 41 (A): HA 3.940 3.940 4.237 -0.297 RESID 41 (A): H 8.120 8.120 8.156 -0.036 RESID 42 (R): HA 4.100 4.100 4.144 -0.044 RESID 42 (R): H 7.840 7.840 7.481 0.359 RESID 43 (G): H 8.840 8.840 8.563 0.277 RESID 44 (R): HA 4.240 4.240 4.148 0.092 RESID 44 (R): H 8.240 8.240 7.538 0.702 RESID 45 (L): HA 4.140 4.140 4.259 -0.119 RESID 45 (L): H 7.610 7.610 7.699 -0.089 RESID 46 (L): HA 4.110 4.110 4.061 0.049 RESID 46 (L): H 8.150 8.150 7.623 0.527 RESID 47 (E): HA 4.190 4.190 4.161 0.029 RESID 47 (E): H 7.800 7.800 7.781 0.019 RESID 48 (R): HA 4.160 4.160 4.259 -0.099 RESID 48 (R): H 8.250 8.250 7.492 0.758 RESID 49 (N): HA 4.740 4.740 4.761 -0.021 RESID 49 (N): H 8.280 8.280 8.268 0.012 RESID 50 (G): H 8.060 8.060 7.823 0.237 RESID 51 (E): HA 4.360 4.360 4.061 0.299 RESID 51 (E): H 8.180 8.180 7.913 0.267 RESID 52 (D): HA 4.650 4.650 4.359 0.291 RESID 52 (D): H 8.350 8.350 8.438 -0.088 RESID 53 (Y): HA 4.490 4.490 4.562 -0.072 RESID 53 (Y): H 9.200 9.200 7.992 1.208 RESID 54 (I): HA 4.650 4.650 4.112 0.538 RESID 54 (I): H 6.790 6.790 7.292 -0.502 RESID 55 (C): HA 4.320 4.320 4.251 0.069 RESID 55 (C): H 9.070 9.070 8.115 0.955 RESID 56 (P): HA 4.200 4.200 4.138 0.062 RESID 57 (N): HA 4.570 4.570 4.606 -0.036 RESID 57 (N): H 8.370 8.370 7.834 0.536 RESID 58 (C): HA 4.030 4.030 4.408 -0.378 RESID 58 (C): H 8.300 8.300 7.785 0.514 RESID 59 (T): HA 3.860 3.860 4.005 -0.145 RESID 59 (T): H 7.600 7.600 7.732 -0.132 RESID 60 (I): HA 4.210 4.210 4.527 -0.317 RESID 60 (I): H 7.480 7.480 7.586 -0.106 N HA C CA CB H RESID 3 (M): ----- -0.399 ----- ----- ----- -0.172 RESID 4 (D): ----- -0.020 ----- ----- ----- -0.052 RESID 5 (P): ----- 0.045 ----- ----- ----- ----- RESID 6 (N): ----- 0.200 ----- ----- ----- 0.072 RESID 7 (A): ----- -0.477 ----- ----- ----- -0.123 RESID 8 (L): ----- -0.490 ----- ----- ----- -0.022 RESID 9 (Y): ----- 0.386 ----- ----- ----- -0.496 RESID 10 (C): ----- -0.255 ----- ----- ----- -0.523 RESID 11 (I): ----- 0.533 ----- ----- ----- 1.296 RESID 12 (C): ----- 0.037 ----- ----- ----- -0.774 RESID 13 (R): ----- -0.068 ----- ----- ----- -0.522 RESID 14 (Q): ----- 0.172 ----- ----- ----- -0.183 RESID 15 (P): ----- 0.444 ----- ----- ----- ----- RESID 16 (H): ----- 0.003 ----- ----- ----- 0.761 RESID 17 (N): ----- -0.201 ----- ----- ----- -0.232 RESID 18 (N): ----- -0.661 ----- ----- ----- 0.919 RESID 19 (R): ----- -0.181 ----- ----- ----- -0.457 RESID 20 (F): ----- 0.122 ----- ----- ----- 0.007 RESID 21 (M): ----- 0.275 ----- ----- ----- 0.570 RESID 22 (I): ----- -0.053 ----- ----- ----- 0.016 RESID 23 (C): ----- 0.169 ----- ----- ----- -0.026 RESID 24 (C): ----- -0.467 ----- ----- ----- -0.224 RESID 25 (D): ----- ----- ----- ----- ----- 0.919 RESID 26 (R): ----- 0.385 ----- ----- ----- 1.152 RESID 27 (C): ----- 0.008 ----- ----- ----- 0.763 RESID 28 (E): ----- 0.173 ----- ----- ----- -0.515 RESID 29 (E): ----- -0.020 ----- ----- ----- 0.416 RESID 30 (W): ----- -0.642 ----- ----- ----- 0.174 RESID 31 (F): ----- -0.175 ----- ----- ----- -0.163 RESID 32 (H): ----- 0.000 ----- ----- ----- 1.053 RESID 33 (G): ----- ----- ----- ----- ----- 0.331 RESID 34 (D): ----- -0.157 ----- ----- ----- 0.557 RESID 35 (C): ----- -0.153 ----- ----- ----- -0.547 RESID 36 (V): ----- 0.301 ----- ----- ----- -1.088 RESID 37 (G): ----- ----- ----- ----- ----- -0.267 RESID 38 (I): ----- 0.233 ----- ----- ----- 0.412 RESID 39 (S): ----- -0.044 ----- ----- ----- -0.214 RESID 40 (E): ----- -0.263 ----- ----- ----- -0.303 RESID 41 (A): ----- -0.297 ----- ----- ----- -0.036 RESID 42 (R): ----- -0.044 ----- ----- ----- 0.359 RESID 43 (G): ----- ----- ----- ----- ----- 0.277 RESID 44 (R): ----- 0.092 ----- ----- ----- 0.702 RESID 45 (L): ----- -0.119 ----- ----- ----- -0.089 RESID 46 (L): ----- 0.049 ----- ----- ----- 0.527 RESID 47 (E): ----- 0.029 ----- ----- ----- 0.019 RESID 48 (R): ----- -0.099 ----- ----- ----- 0.758 RESID 49 (N): ----- -0.021 ----- ----- ----- 0.012 RESID 50 (G): ----- ----- ----- ----- ----- 0.237 RESID 51 (E): ----- 0.299 ----- ----- ----- 0.267 RESID 52 (D): ----- 0.291 ----- ----- ----- -0.088 RESID 53 (Y): ----- -0.072 ----- ----- ----- 1.208 RESID 54 (I): ----- 0.538 ----- ----- ----- -0.502 RESID 55 (C): ----- 0.069 ----- ----- ----- 0.955 RESID 56 (P): ----- 0.062 ----- ----- ----- ----- RESID 57 (N): ----- -0.036 ----- ----- ----- 0.536 RESID 58 (C): ----- -0.378 ----- ----- ----- 0.514 RESID 59 (T): ----- -0.145 ----- ----- ----- -0.132 RESID 60 (I): ----- -0.317 ----- ----- ----- -0.106 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 62 Average Difference: 0.001 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 55 Average Difference: -0.144 +/- 0.538 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.597 -0.117 RESID 3 (M): HA 4.100 4.100 4.118 -0.018 RESID 3 (M): H 8.340 8.340 8.321 0.019 RESID 4 (D): HA 4.960 4.960 4.966 -0.006 RESID 4 (D): H 8.430 8.430 8.093 0.337 RESID 5 (P): HA 4.410 4.410 4.666 -0.256 RESID 6 (N): HA 4.860 4.860 4.709 0.151 RESID 6 (N): H 8.660 8.660 8.520 0.140 RESID 7 (A): HA 4.050 4.050 4.574 -0.524 RESID 7 (A): H 7.140 7.140 7.439 -0.299 RESID 8 (L): HA 3.880 3.880 4.377 -0.497 RESID 8 (L): H 7.780 7.780 7.863 -0.083 RESID 9 (Y): HA 4.830 4.830 4.527 0.303 RESID 9 (Y): H 7.800 7.800 8.521 -0.721 RESID 10 (C): HA 3.930 3.930 4.163 -0.233 RESID 10 (C): H 7.760 7.760 8.248 -0.488 RESID 11 (I): HA 4.440 4.440 3.914 0.526 RESID 11 (I): H 10.080 10.080 8.787 1.293 RESID 12 (C): HA 4.640 4.640 4.594 0.046 RESID 12 (C): H 7.590 7.590 8.112 -0.522 RESID 13 (R): HA 3.890 3.890 3.981 -0.091 RESID 13 (R): H 7.690 7.690 8.225 -0.535 RESID 14 (Q): HA 5.060 5.060 4.830 0.230 RESID 14 (Q): H 8.110 8.110 8.265 -0.155 RESID 15 (P): HA 5.250 5.250 4.864 0.386 RESID 16 (H): HA 4.470 4.470 4.534 -0.064 RESID 16 (H): H 9.800 9.800 8.983 0.817 RESID 17 (N): HA 4.170 4.170 4.306 -0.136 RESID 17 (N): H 8.450 8.450 8.516 -0.066 RESID 18 (N): HA 4.210 4.210 4.869 -0.659 RESID 18 (N): H 9.010 9.010 8.117 0.893 RESID 19 (R): HA 4.430 4.430 4.591 -0.161 RESID 19 (R): H 7.710 7.710 8.124 -0.414 RESID 20 (F): HA 4.510 4.510 4.421 0.089 RESID 20 (F): H 8.680 8.680 8.673 0.007 RESID 21 (M): HA 5.310 5.310 5.077 0.233 RESID 21 (M): H 7.880 7.880 7.330 0.550 RESID 22 (I): HA 4.390 4.390 4.423 -0.033 RESID 22 (I): H 9.180 9.180 9.160 0.020 RESID 23 (C): HA 4.390 4.390 4.217 0.173 RESID 23 (C): H 8.000 8.000 8.016 -0.016 RESID 24 (C): HA 4.550 4.550 4.975 -0.425 RESID 24 (C): H 8.750 8.750 8.986 -0.236 RESID 25 (D): H 9.390 9.390 8.377 1.013 RESID 26 (R): HA 4.520 4.520 4.136 0.384 RESID 26 (R): H 9.390 9.390 8.276 1.114 RESID 27 (C): HA 4.770 4.770 4.804 -0.034 RESID 27 (C): H 8.550 8.550 7.830 0.720 RESID 28 (E): HA 4.180 4.180 3.949 0.231 RESID 28 (E): H 7.660 7.660 8.193 -0.533 RESID 29 (E): HA 4.630 4.630 4.696 -0.066 RESID 29 (E): H 8.220 8.220 7.784 0.436 RESID 30 (W): HA 4.840 4.840 5.483 -0.643 RESID 30 (W): H 8.250 8.250 8.105 0.145 RESID 31 (F): HA 4.580 4.580 4.752 -0.172 RESID 31 (F): H 9.210 9.210 9.360 -0.150 RESID 32 (H): HA 5.170 5.170 5.179 -0.009 RESID 32 (H): H 9.740 9.740 8.676 1.064 RESID 33 (G): H 9.090 9.090 8.697 0.393 RESID 34 (D): HA 4.400 4.400 4.560 -0.160 RESID 34 (D): H 9.110 9.110 8.462 0.648 RESID 35 (C): HA 4.230 4.230 4.378 -0.148 RESID 35 (C): H 7.660 7.660 8.266 -0.606 RESID 36 (V): HA 4.630 4.630 4.259 0.371 RESID 36 (V): H 7.360 7.360 8.452 -1.092 RESID 37 (G): H 7.670 7.670 7.853 -0.183 RESID 38 (I): HA 4.340 4.340 4.073 0.267 RESID 38 (I): H 8.510 8.510 7.990 0.520 RESID 39 (S): HA 4.450 4.450 4.574 -0.124 RESID 39 (S): H 8.010 8.010 8.252 -0.242 RESID 40 (E): HA 2.620 2.620 2.958 -0.338 RESID 40 (E): H 8.660 8.660 8.949 -0.289 RESID 41 (A): HA 3.940 3.940 4.149 -0.209 RESID 41 (A): H 8.120 8.120 8.138 -0.018 RESID 42 (R): HA 4.100 4.100 4.117 -0.017 RESID 42 (R): H 7.840 7.840 7.333 0.507 RESID 43 (G): H 8.840 8.840 8.576 0.264 RESID 44 (R): HA 4.240 4.240 4.279 -0.039 RESID 44 (R): H 8.240 8.240 7.529 0.711 RESID 45 (L): HA 4.140 4.140 4.170 -0.030 RESID 45 (L): H 7.610 7.610 7.550 0.060 RESID 46 (L): HA 4.110 4.110 3.907 0.203 RESID 46 (L): H 8.150 8.150 7.750 0.400 RESID 47 (E): HA 4.190 4.190 4.068 0.122 RESID 47 (E): H 7.800 7.800 7.769 0.031 RESID 48 (R): HA 4.160 4.160 4.211 -0.051 RESID 48 (R): H 8.250 8.250 7.532 0.718 RESID 49 (N): HA 4.740 4.740 4.733 0.007 RESID 49 (N): H 8.280 8.280 8.178 0.102 RESID 50 (G): H 8.060 8.060 7.957 0.103 RESID 51 (E): HA 4.360 4.360 4.280 0.080 RESID 51 (E): H 8.180 8.180 7.803 0.377 RESID 52 (D): HA 4.650 4.650 4.448 0.202 RESID 52 (D): H 8.350 8.350 8.560 -0.210 RESID 53 (Y): HA 4.490 4.490 4.411 0.079 RESID 53 (Y): H 9.200 9.200 8.199 1.001 RESID 54 (I): HA 4.650 4.650 4.120 0.530 RESID 54 (I): H 6.790 6.790 7.516 -0.726 RESID 55 (C): HA 4.320 4.320 4.245 0.075 RESID 55 (C): H 9.070 9.070 8.102 0.968 RESID 56 (P): HA 4.200 4.200 4.138 0.062 RESID 57 (N): HA 4.570 4.570 4.630 -0.060 RESID 57 (N): H 8.370 8.370 7.901 0.469 RESID 58 (C): HA 4.030 4.030 4.365 -0.335 RESID 58 (C): H 8.300 8.300 7.614 0.686 RESID 59 (T): HA 3.860 3.860 4.050 -0.190 RESID 59 (T): H 7.600 7.600 7.811 -0.211 RESID 60 (I): HA 4.210 4.210 4.324 -0.114 RESID 60 (I): H 7.480 7.480 7.462 0.018 N HA C CA CB H RESID 3 (M): ----- -0.018 ----- ----- ----- 0.019 RESID 4 (D): ----- -0.006 ----- ----- ----- 0.337 RESID 5 (P): ----- -0.256 ----- ----- ----- ----- RESID 6 (N): ----- 0.151 ----- ----- ----- 0.140 RESID 7 (A): ----- -0.524 ----- ----- ----- -0.299 RESID 8 (L): ----- -0.497 ----- ----- ----- -0.083 RESID 9 (Y): ----- 0.303 ----- ----- ----- -0.721 RESID 10 (C): ----- -0.233 ----- ----- ----- -0.488 RESID 11 (I): ----- 0.526 ----- ----- ----- 1.293 RESID 12 (C): ----- 0.046 ----- ----- ----- -0.522 RESID 13 (R): ----- -0.091 ----- ----- ----- -0.535 RESID 14 (Q): ----- 0.230 ----- ----- ----- -0.155 RESID 15 (P): ----- 0.386 ----- ----- ----- ----- RESID 16 (H): ----- -0.064 ----- ----- ----- 0.817 RESID 17 (N): ----- -0.136 ----- ----- ----- -0.066 RESID 18 (N): ----- -0.659 ----- ----- ----- 0.893 RESID 19 (R): ----- -0.161 ----- ----- ----- -0.414 RESID 20 (F): ----- 0.089 ----- ----- ----- 0.007 RESID 21 (M): ----- 0.233 ----- ----- ----- 0.550 RESID 22 (I): ----- -0.033 ----- ----- ----- 0.020 RESID 23 (C): ----- 0.173 ----- ----- ----- -0.016 RESID 24 (C): ----- -0.425 ----- ----- ----- -0.236 RESID 25 (D): ----- ----- ----- ----- ----- 1.013 RESID 26 (R): ----- 0.384 ----- ----- ----- 1.114 RESID 27 (C): ----- -0.034 ----- ----- ----- 0.720 RESID 28 (E): ----- 0.231 ----- ----- ----- -0.533 RESID 29 (E): ----- -0.066 ----- ----- ----- 0.436 RESID 30 (W): ----- -0.643 ----- ----- ----- 0.145 RESID 31 (F): ----- -0.172 ----- ----- ----- -0.150 RESID 32 (H): ----- -0.009 ----- ----- ----- 1.064 RESID 33 (G): ----- ----- ----- ----- ----- 0.393 RESID 34 (D): ----- -0.160 ----- ----- ----- 0.648 RESID 35 (C): ----- -0.148 ----- ----- ----- -0.606 RESID 36 (V): ----- 0.371 ----- ----- ----- -1.092 RESID 37 (G): ----- ----- ----- ----- ----- -0.183 RESID 38 (I): ----- 0.267 ----- ----- ----- 0.520 RESID 39 (S): ----- -0.124 ----- ----- ----- -0.242 RESID 40 (E): ----- -0.338 ----- ----- ----- -0.289 RESID 41 (A): ----- -0.209 ----- ----- ----- -0.018 RESID 42 (R): ----- -0.017 ----- ----- ----- 0.507 RESID 43 (G): ----- ----- ----- ----- ----- 0.264 RESID 44 (R): ----- -0.039 ----- ----- ----- 0.711 RESID 45 (L): ----- -0.030 ----- ----- ----- 0.060 RESID 46 (L): ----- 0.203 ----- ----- ----- 0.400 RESID 47 (E): ----- 0.122 ----- ----- ----- 0.031 RESID 48 (R): ----- -0.051 ----- ----- ----- 0.718 RESID 49 (N): ----- 0.007 ----- ----- ----- 0.102 RESID 50 (G): ----- ----- ----- ----- ----- 0.103 RESID 51 (E): ----- 0.080 ----- ----- ----- 0.377 RESID 52 (D): ----- 0.202 ----- ----- ----- -0.210 RESID 53 (Y): ----- 0.079 ----- ----- ----- 1.001 RESID 54 (I): ----- 0.530 ----- ----- ----- -0.726 RESID 55 (C): ----- 0.075 ----- ----- ----- 0.968 RESID 56 (P): ----- 0.062 ----- ----- ----- ----- RESID 57 (N): ----- -0.060 ----- ----- ----- 0.469 RESID 58 (C): ----- -0.335 ----- ----- ----- 0.686 RESID 59 (T): ----- -0.190 ----- ----- ----- -0.211 RESID 60 (I): ----- -0.114 ----- ----- ----- 0.018 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 62 Average Difference: -0.006 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 55 Average Difference: -0.159 +/- 0.541 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.693 -0.213 RESID 3 (M): HA 4.100 4.100 4.725 -0.625 RESID 3 (M): H 8.340 8.340 8.402 -0.062 RESID 4 (D): HA 4.960 4.960 4.992 -0.032 RESID 4 (D): H 8.430 8.430 8.595 -0.165 RESID 5 (P): HA 4.410 4.410 4.446 -0.036 RESID 6 (N): HA 4.860 4.860 4.648 0.212 RESID 6 (N): H 8.660 8.660 8.343 0.317 RESID 7 (A): HA 4.050 4.050 4.466 -0.416 RESID 7 (A): H 7.140 7.140 7.289 -0.149 RESID 8 (L): HA 3.880 3.880 4.410 -0.530 RESID 8 (L): H 7.780 7.780 8.033 -0.253 RESID 9 (Y): HA 4.830 4.830 4.531 0.299 RESID 9 (Y): H 7.800 7.800 8.483 -0.683 RESID 10 (C): HA 3.930 3.930 4.177 -0.247 RESID 10 (C): H 7.760 7.760 8.261 -0.501 RESID 11 (I): HA 4.440 4.440 3.918 0.522 RESID 11 (I): H 10.080 10.080 8.694 1.386 RESID 12 (C): HA 4.640 4.640 4.581 0.059 RESID 12 (C): H 7.590 7.590 8.035 -0.445 RESID 13 (R): HA 3.890 3.890 3.955 -0.065 RESID 13 (R): H 7.690 7.690 8.109 -0.419 RESID 14 (Q): HA 5.060 5.060 4.825 0.235 RESID 14 (Q): H 8.110 8.110 8.246 -0.136 RESID 15 (P): HA 5.250 5.250 4.738 0.512 RESID 16 (H): HA 4.470 4.470 4.502 -0.032 RESID 16 (H): H 9.800 9.800 9.003 0.797 RESID 17 (N): HA 4.170 4.170 4.382 -0.212 RESID 17 (N): H 8.450 8.450 8.646 -0.196 RESID 18 (N): HA 4.210 4.210 4.891 -0.681 RESID 18 (N): H 9.010 9.010 8.092 0.918 RESID 19 (R): HA 4.430 4.430 4.680 -0.250 RESID 19 (R): H 7.710 7.710 8.119 -0.409 RESID 20 (F): HA 4.510 4.510 4.407 0.103 RESID 20 (F): H 8.680 8.680 8.512 0.168 RESID 21 (M): HA 5.310 5.310 5.095 0.215 RESID 21 (M): H 7.880 7.880 7.288 0.592 RESID 22 (I): HA 4.390 4.390 4.460 -0.070 RESID 22 (I): H 9.180 9.180 9.104 0.076 RESID 23 (C): HA 4.390 4.390 4.227 0.163 RESID 23 (C): H 8.000 8.000 8.041 -0.041 RESID 24 (C): HA 4.550 4.550 4.994 -0.444 RESID 24 (C): H 8.750 8.750 8.992 -0.242 RESID 25 (D): H 9.390 9.390 8.389 1.001 RESID 26 (R): HA 4.520 4.520 4.135 0.385 RESID 26 (R): H 9.390 9.390 8.268 1.122 RESID 27 (C): HA 4.770 4.770 4.820 -0.050 RESID 27 (C): H 8.550 8.550 7.846 0.704 RESID 28 (E): HA 4.180 4.180 3.989 0.191 RESID 28 (E): H 7.660 7.660 8.350 -0.690 RESID 29 (E): HA 4.630 4.630 4.719 -0.089 RESID 29 (E): H 8.220 8.220 7.757 0.463 RESID 30 (W): HA 4.840 4.840 5.498 -0.658 RESID 30 (W): H 8.250 8.250 8.121 0.129 RESID 31 (F): HA 4.580 4.580 4.766 -0.186 RESID 31 (F): H 9.210 9.210 9.370 -0.160 RESID 32 (H): HA 5.170 5.170 5.190 -0.020 RESID 32 (H): H 9.740 9.740 8.683 1.057 RESID 33 (G): H 9.090 9.090 8.799 0.291 RESID 34 (D): HA 4.400 4.400 4.523 -0.123 RESID 34 (D): H 9.110 9.110 8.526 0.584 RESID 35 (C): HA 4.230 4.230 4.370 -0.140 RESID 35 (C): H 7.660 7.660 8.193 -0.533 RESID 36 (V): HA 4.630 4.630 4.208 0.422 RESID 36 (V): H 7.360 7.360 8.434 -1.074 RESID 37 (G): H 7.670 7.670 7.880 -0.210 RESID 38 (I): HA 4.340 4.340 4.089 0.251 RESID 38 (I): H 8.510 8.510 7.956 0.554 RESID 39 (S): HA 4.450 4.450 4.448 0.002 RESID 39 (S): H 8.010 8.010 8.073 -0.063 RESID 40 (E): HA 2.620 2.620 3.346 -0.726 RESID 40 (E): H 8.660 8.660 8.774 -0.114 RESID 41 (A): HA 3.940 3.940 4.118 -0.178 RESID 41 (A): H 8.120 8.120 8.344 -0.224 RESID 42 (R): HA 4.100 4.100 4.041 0.059 RESID 42 (R): H 7.840 7.840 7.574 0.266 RESID 43 (G): H 8.840 8.840 8.320 0.520 RESID 44 (R): HA 4.240 4.240 4.328 -0.088 RESID 44 (R): H 8.240 8.240 7.358 0.882 RESID 45 (L): HA 4.140 4.140 4.012 0.128 RESID 45 (L): H 7.610 7.610 7.710 -0.100 RESID 46 (L): HA 4.110 4.110 3.984 0.126 RESID 46 (L): H 8.150 8.150 8.151 -0.001 RESID 47 (E): HA 4.190 4.190 4.125 0.065 RESID 47 (E): H 7.800 7.800 7.675 0.125 RESID 48 (R): HA 4.160 4.160 4.307 -0.147 RESID 48 (R): H 8.250 8.250 8.189 0.061 RESID 49 (N): HA 4.740 4.740 4.770 -0.030 RESID 49 (N): H 8.280 8.280 8.341 -0.061 RESID 50 (G): H 8.060 8.060 7.878 0.182 RESID 51 (E): HA 4.360 4.360 4.416 -0.056 RESID 51 (E): H 8.180 8.180 8.074 0.106 RESID 52 (D): HA 4.650 4.650 4.294 0.356 RESID 52 (D): H 8.350 8.350 8.439 -0.089 RESID 53 (Y): HA 4.490 4.490 4.640 -0.150 RESID 53 (Y): H 9.200 9.200 7.818 1.382 RESID 54 (I): HA 4.650 4.650 4.117 0.533 RESID 54 (I): H 6.790 6.790 7.334 -0.544 RESID 55 (C): HA 4.320 4.320 4.249 0.071 RESID 55 (C): H 9.070 9.070 8.105 0.965 RESID 56 (P): HA 4.200 4.200 4.140 0.060 RESID 57 (N): HA 4.570 4.570 4.636 -0.066 RESID 57 (N): H 8.370 8.370 7.906 0.464 RESID 58 (C): HA 4.030 4.030 4.362 -0.332 RESID 58 (C): H 8.300 8.300 7.617 0.683 RESID 59 (T): HA 3.860 3.860 3.955 -0.095 RESID 59 (T): H 7.600 7.600 7.709 -0.109 RESID 60 (I): HA 4.210 4.210 4.364 -0.154 RESID 60 (I): H 7.480 7.480 7.581 -0.101 N HA C CA CB H RESID 3 (M): ----- -0.625 ----- ----- ----- -0.062 RESID 4 (D): ----- -0.032 ----- ----- ----- -0.165 RESID 5 (P): ----- -0.036 ----- ----- ----- ----- RESID 6 (N): ----- 0.212 ----- ----- ----- 0.317 RESID 7 (A): ----- -0.416 ----- ----- ----- -0.149 RESID 8 (L): ----- -0.530 ----- ----- ----- -0.253 RESID 9 (Y): ----- 0.299 ----- ----- ----- -0.683 RESID 10 (C): ----- -0.247 ----- ----- ----- -0.501 RESID 11 (I): ----- 0.522 ----- ----- ----- 1.386 RESID 12 (C): ----- 0.059 ----- ----- ----- -0.445 RESID 13 (R): ----- -0.065 ----- ----- ----- -0.419 RESID 14 (Q): ----- 0.235 ----- ----- ----- -0.136 RESID 15 (P): ----- 0.512 ----- ----- ----- ----- RESID 16 (H): ----- -0.032 ----- ----- ----- 0.797 RESID 17 (N): ----- -0.212 ----- ----- ----- -0.196 RESID 18 (N): ----- -0.681 ----- ----- ----- 0.918 RESID 19 (R): ----- -0.250 ----- ----- ----- -0.409 RESID 20 (F): ----- 0.103 ----- ----- ----- 0.168 RESID 21 (M): ----- 0.215 ----- ----- ----- 0.592 RESID 22 (I): ----- -0.070 ----- ----- ----- 0.076 RESID 23 (C): ----- 0.163 ----- ----- ----- -0.041 RESID 24 (C): ----- -0.444 ----- ----- ----- -0.242 RESID 25 (D): ----- ----- ----- ----- ----- 1.001 RESID 26 (R): ----- 0.385 ----- ----- ----- 1.122 RESID 27 (C): ----- -0.050 ----- ----- ----- 0.704 RESID 28 (E): ----- 0.191 ----- ----- ----- -0.690 RESID 29 (E): ----- -0.089 ----- ----- ----- 0.463 RESID 30 (W): ----- -0.658 ----- ----- ----- 0.129 RESID 31 (F): ----- -0.186 ----- ----- ----- -0.160 RESID 32 (H): ----- -0.020 ----- ----- ----- 1.057 RESID 33 (G): ----- ----- ----- ----- ----- 0.291 RESID 34 (D): ----- -0.123 ----- ----- ----- 0.584 RESID 35 (C): ----- -0.140 ----- ----- ----- -0.533 RESID 36 (V): ----- 0.422 ----- ----- ----- -1.074 RESID 37 (G): ----- ----- ----- ----- ----- -0.210 RESID 38 (I): ----- 0.251 ----- ----- ----- 0.554 RESID 39 (S): ----- 0.002 ----- ----- ----- -0.063 RESID 40 (E): ----- -0.726 ----- ----- ----- -0.114 RESID 41 (A): ----- -0.178 ----- ----- ----- -0.224 RESID 42 (R): ----- 0.059 ----- ----- ----- 0.266 RESID 43 (G): ----- ----- ----- ----- ----- 0.520 RESID 44 (R): ----- -0.088 ----- ----- ----- 0.882 RESID 45 (L): ----- 0.128 ----- ----- ----- -0.100 RESID 46 (L): ----- 0.126 ----- ----- ----- -0.001 RESID 47 (E): ----- 0.065 ----- ----- ----- 0.125 RESID 48 (R): ----- -0.147 ----- ----- ----- 0.061 RESID 49 (N): ----- -0.030 ----- ----- ----- -0.061 RESID 50 (G): ----- ----- ----- ----- ----- 0.182 RESID 51 (E): ----- -0.056 ----- ----- ----- 0.106 RESID 52 (D): ----- 0.356 ----- ----- ----- -0.089 RESID 53 (Y): ----- -0.150 ----- ----- ----- 1.382 RESID 54 (I): ----- 0.533 ----- ----- ----- -0.544 RESID 55 (C): ----- 0.071 ----- ----- ----- 0.965 RESID 56 (P): ----- 0.060 ----- ----- ----- ----- RESID 57 (N): ----- -0.066 ----- ----- ----- 0.464 RESID 58 (C): ----- -0.332 ----- ----- ----- 0.683 RESID 59 (T): ----- -0.095 ----- ----- ----- -0.109 RESID 60 (I): ----- -0.154 ----- ----- ----- -0.101 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 62 Average Difference: 0.011 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 55 Average Difference: -0.146 +/- 0.547 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.743 -0.263 RESID 3 (M): HA 4.100 4.100 4.576 -0.476 RESID 3 (M): H 8.340 8.340 8.320 0.020 RESID 4 (D): HA 4.960 4.960 5.056 -0.096 RESID 4 (D): H 8.430 8.430 8.429 0.001 RESID 5 (P): HA 4.410 4.410 4.638 -0.228 RESID 6 (N): HA 4.860 4.860 4.755 0.105 RESID 6 (N): H 8.660 8.660 8.571 0.089 RESID 7 (A): HA 4.050 4.050 4.551 -0.501 RESID 7 (A): H 7.140 7.140 7.529 -0.389 RESID 8 (L): HA 3.880 3.880 4.261 -0.381 RESID 8 (L): H 7.780 7.780 7.909 -0.129 RESID 9 (Y): HA 4.830 4.830 4.508 0.322 RESID 9 (Y): H 7.800 7.800 8.456 -0.656 RESID 10 (C): HA 3.930 3.930 4.232 -0.302 RESID 10 (C): H 7.760 7.760 8.259 -0.499 RESID 11 (I): HA 4.440 4.440 3.908 0.532 RESID 11 (I): H 10.080 10.080 8.766 1.314 RESID 12 (C): HA 4.640 4.640 4.577 0.063 RESID 12 (C): H 7.590 7.590 8.178 -0.588 RESID 13 (R): HA 3.890 3.890 3.939 -0.049 RESID 13 (R): H 7.690 7.690 8.206 -0.516 RESID 14 (Q): HA 5.060 5.060 4.785 0.275 RESID 14 (Q): H 8.110 8.110 8.275 -0.165 RESID 15 (P): HA 5.250 5.250 4.638 0.612 RESID 16 (H): HA 4.470 4.470 4.339 0.131 RESID 16 (H): H 9.800 9.800 9.019 0.781 RESID 17 (N): HA 4.170 4.170 4.173 -0.003 RESID 17 (N): H 8.450 8.450 8.164 0.286 RESID 18 (N): HA 4.210 4.210 4.631 -0.421 RESID 18 (N): H 9.010 9.010 7.760 1.250 RESID 19 (R): HA 4.430 4.430 4.612 -0.182 RESID 19 (R): H 7.710 7.710 8.008 -0.298 RESID 20 (F): HA 4.510 4.510 4.471 0.039 RESID 20 (F): H 8.680 8.680 8.493 0.187 RESID 21 (M): HA 5.310 5.310 4.705 0.605 RESID 21 (M): H 7.880 7.880 7.357 0.523 RESID 22 (I): HA 4.390 4.390 4.421 -0.031 RESID 22 (I): H 9.180 9.180 9.030 0.150 RESID 23 (C): HA 4.390 4.390 4.187 0.203 RESID 23 (C): H 8.000 8.000 8.045 -0.045 RESID 24 (C): HA 4.550 4.550 5.045 -0.495 RESID 24 (C): H 8.750 8.750 8.961 -0.211 RESID 25 (D): H 9.390 9.390 8.412 0.978 RESID 26 (R): HA 4.520 4.520 4.131 0.389 RESID 26 (R): H 9.390 9.390 8.192 1.198 RESID 27 (C): HA 4.770 4.770 4.824 -0.054 RESID 27 (C): H 8.550 8.550 7.827 0.723 RESID 28 (E): HA 4.180 4.180 3.973 0.207 RESID 28 (E): H 7.660 7.660 8.333 -0.673 RESID 29 (E): HA 4.630 4.630 4.635 -0.005 RESID 29 (E): H 8.220 8.220 7.747 0.473 RESID 30 (W): HA 4.840 4.840 5.460 -0.620 RESID 30 (W): H 8.250 8.250 8.022 0.228 RESID 31 (F): HA 4.580 4.580 4.846 -0.266 RESID 31 (F): H 9.210 9.210 9.361 -0.151 RESID 32 (H): HA 5.170 5.170 4.689 0.481 RESID 32 (H): H 9.740 9.740 8.565 1.175 RESID 33 (G): H 9.090 9.090 8.629 0.461 RESID 34 (D): HA 4.400 4.400 4.538 -0.138 RESID 34 (D): H 9.110 9.110 8.430 0.680 RESID 35 (C): HA 4.230 4.230 4.332 -0.102 RESID 35 (C): H 7.660 7.660 8.386 -0.726 RESID 36 (V): HA 4.630 4.630 4.271 0.359 RESID 36 (V): H 7.360 7.360 8.169 -0.809 RESID 37 (G): H 7.670 7.670 7.849 -0.179 RESID 38 (I): HA 4.340 4.340 4.055 0.285 RESID 38 (I): H 8.510 8.510 7.988 0.522 RESID 39 (S): HA 4.450 4.450 4.531 -0.081 RESID 39 (S): H 8.010 8.010 8.330 -0.320 RESID 40 (E): HA 2.620 2.620 2.980 -0.360 RESID 40 (E): H 8.660 8.660 8.988 -0.328 RESID 41 (A): HA 3.940 3.940 4.143 -0.203 RESID 41 (A): H 8.120 8.120 8.209 -0.089 RESID 42 (R): HA 4.100 4.100 4.133 -0.033 RESID 42 (R): H 7.840 7.840 7.638 0.202 RESID 43 (G): H 8.840 8.840 8.577 0.263 RESID 44 (R): HA 4.240 4.240 4.268 -0.028 RESID 44 (R): H 8.240 8.240 7.529 0.711 RESID 45 (L): HA 4.140 4.140 4.098 0.042 RESID 45 (L): H 7.610 7.610 7.757 -0.147 RESID 46 (L): HA 4.110 4.110 3.970 0.140 RESID 46 (L): H 8.150 8.150 7.909 0.241 RESID 47 (E): HA 4.190 4.190 4.124 0.066 RESID 47 (E): H 7.800 7.800 7.851 -0.051 RESID 48 (R): HA 4.160 4.160 4.313 -0.153 RESID 48 (R): H 8.250 8.250 7.660 0.590 RESID 49 (N): HA 4.740 4.740 4.793 -0.053 RESID 49 (N): H 8.280 8.280 8.415 -0.135 RESID 50 (G): H 8.060 8.060 7.992 0.068 RESID 51 (E): HA 4.360 4.360 4.296 0.064 RESID 51 (E): H 8.180 8.180 7.916 0.264 RESID 52 (D): HA 4.650 4.650 4.437 0.213 RESID 52 (D): H 8.350 8.350 8.461 -0.111 RESID 53 (Y): HA 4.490 4.490 4.619 -0.129 RESID 53 (Y): H 9.200 9.200 8.129 1.071 RESID 54 (I): HA 4.650 4.650 4.113 0.537 RESID 54 (I): H 6.790 6.790 7.330 -0.540 RESID 55 (C): HA 4.320 4.320 4.250 0.070 RESID 55 (C): H 9.070 9.070 8.109 0.961 RESID 56 (P): HA 4.200 4.200 4.136 0.064 RESID 57 (N): HA 4.570 4.570 4.611 -0.041 RESID 57 (N): H 8.370 8.370 7.822 0.548 RESID 58 (C): HA 4.030 4.030 4.337 -0.307 RESID 58 (C): H 8.300 8.300 7.539 0.761 RESID 59 (T): HA 3.860 3.860 3.973 -0.113 RESID 59 (T): H 7.600 7.600 7.796 -0.196 RESID 60 (I): HA 4.210 4.210 4.457 -0.247 RESID 60 (I): H 7.480 7.480 7.531 -0.051 N HA C CA CB H RESID 3 (M): ----- -0.476 ----- ----- ----- 0.020 RESID 4 (D): ----- -0.096 ----- ----- ----- 0.001 RESID 5 (P): ----- -0.228 ----- ----- ----- ----- RESID 6 (N): ----- 0.105 ----- ----- ----- 0.089 RESID 7 (A): ----- -0.501 ----- ----- ----- -0.389 RESID 8 (L): ----- -0.381 ----- ----- ----- -0.129 RESID 9 (Y): ----- 0.322 ----- ----- ----- -0.656 RESID 10 (C): ----- -0.302 ----- ----- ----- -0.499 RESID 11 (I): ----- 0.532 ----- ----- ----- 1.314 RESID 12 (C): ----- 0.063 ----- ----- ----- -0.588 RESID 13 (R): ----- -0.049 ----- ----- ----- -0.516 RESID 14 (Q): ----- 0.275 ----- ----- ----- -0.165 RESID 15 (P): ----- 0.612 ----- ----- ----- ----- RESID 16 (H): ----- 0.131 ----- ----- ----- 0.781 RESID 17 (N): ----- -0.003 ----- ----- ----- 0.286 RESID 18 (N): ----- -0.421 ----- ----- ----- 1.250 RESID 19 (R): ----- -0.182 ----- ----- ----- -0.298 RESID 20 (F): ----- 0.039 ----- ----- ----- 0.187 RESID 21 (M): ----- 0.605 ----- ----- ----- 0.523 RESID 22 (I): ----- -0.031 ----- ----- ----- 0.150 RESID 23 (C): ----- 0.203 ----- ----- ----- -0.045 RESID 24 (C): ----- -0.495 ----- ----- ----- -0.211 RESID 25 (D): ----- ----- ----- ----- ----- 0.978 RESID 26 (R): ----- 0.389 ----- ----- ----- 1.198 RESID 27 (C): ----- -0.054 ----- ----- ----- 0.723 RESID 28 (E): ----- 0.207 ----- ----- ----- -0.673 RESID 29 (E): ----- -0.005 ----- ----- ----- 0.473 RESID 30 (W): ----- -0.620 ----- ----- ----- 0.228 RESID 31 (F): ----- -0.266 ----- ----- ----- -0.151 RESID 32 (H): ----- 0.481 ----- ----- ----- 1.175 RESID 33 (G): ----- ----- ----- ----- ----- 0.461 RESID 34 (D): ----- -0.138 ----- ----- ----- 0.680 RESID 35 (C): ----- -0.102 ----- ----- ----- -0.726 RESID 36 (V): ----- 0.359 ----- ----- ----- -0.809 RESID 37 (G): ----- ----- ----- ----- ----- -0.179 RESID 38 (I): ----- 0.285 ----- ----- ----- 0.522 RESID 39 (S): ----- -0.081 ----- ----- ----- -0.320 RESID 40 (E): ----- -0.360 ----- ----- ----- -0.328 RESID 41 (A): ----- -0.203 ----- ----- ----- -0.089 RESID 42 (R): ----- -0.033 ----- ----- ----- 0.202 RESID 43 (G): ----- ----- ----- ----- ----- 0.263 RESID 44 (R): ----- -0.028 ----- ----- ----- 0.711 RESID 45 (L): ----- 0.042 ----- ----- ----- -0.147 RESID 46 (L): ----- 0.140 ----- ----- ----- 0.241 RESID 47 (E): ----- 0.066 ----- ----- ----- -0.051 RESID 48 (R): ----- -0.153 ----- ----- ----- 0.590 RESID 49 (N): ----- -0.053 ----- ----- ----- -0.135 RESID 50 (G): ----- ----- ----- ----- ----- 0.068 RESID 51 (E): ----- 0.064 ----- ----- ----- 0.264 RESID 52 (D): ----- 0.213 ----- ----- ----- -0.111 RESID 53 (Y): ----- -0.129 ----- ----- ----- 1.071 RESID 54 (I): ----- 0.537 ----- ----- ----- -0.540 RESID 55 (C): ----- 0.070 ----- ----- ----- 0.961 RESID 56 (P): ----- 0.064 ----- ----- ----- ----- RESID 57 (N): ----- -0.041 ----- ----- ----- 0.548 RESID 58 (C): ----- -0.307 ----- ----- ----- 0.761 RESID 59 (T): ----- -0.113 ----- ----- ----- -0.196 RESID 60 (I): ----- -0.247 ----- ----- ----- -0.051 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 62 Average Difference: -0.014 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 55 Average Difference: -0.159 +/- 0.551 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.714 -0.234 RESID 3 (M): HA 4.100 4.100 4.461 -0.361 RESID 3 (M): H 8.340 8.340 8.825 -0.485 RESID 4 (D): HA 4.960 4.960 5.113 -0.153 RESID 4 (D): H 8.430 8.430 8.779 -0.349 RESID 5 (P): HA 4.410 4.410 4.547 -0.137 RESID 6 (N): HA 4.860 4.860 4.813 0.047 RESID 6 (N): H 8.660 8.660 8.358 0.302 RESID 7 (A): HA 4.050 4.050 4.630 -0.580 RESID 7 (A): H 7.140 7.140 7.552 -0.412 RESID 8 (L): HA 3.880 3.880 4.275 -0.395 RESID 8 (L): H 7.780 7.780 7.791 -0.011 RESID 9 (Y): HA 4.830 4.830 4.451 0.379 RESID 9 (Y): H 7.800 7.800 8.301 -0.501 RESID 10 (C): HA 3.930 3.930 4.238 -0.308 RESID 10 (C): H 7.760 7.760 8.270 -0.510 RESID 11 (I): HA 4.440 4.440 3.926 0.514 RESID 11 (I): H 10.080 10.080 8.688 1.392 RESID 12 (C): HA 4.640 4.640 4.558 0.082 RESID 12 (C): H 7.590 7.590 8.059 -0.469 RESID 13 (R): HA 3.890 3.890 3.959 -0.069 RESID 13 (R): H 7.690 7.690 8.282 -0.592 RESID 14 (Q): HA 5.060 5.060 4.848 0.212 RESID 14 (Q): H 8.110 8.110 8.274 -0.164 RESID 15 (P): HA 5.250 5.250 4.615 0.635 RESID 16 (H): HA 4.470 4.470 4.326 0.144 RESID 16 (H): H 9.800 9.800 8.949 0.851 RESID 17 (N): HA 4.170 4.170 4.178 -0.008 RESID 17 (N): H 8.450 8.450 7.987 0.463 RESID 18 (N): HA 4.210 4.210 4.601 -0.391 RESID 18 (N): H 9.010 9.010 7.783 1.227 RESID 19 (R): HA 4.430 4.430 4.524 -0.094 RESID 19 (R): H 7.710 7.710 8.026 -0.316 RESID 20 (F): HA 4.510 4.510 4.459 0.051 RESID 20 (F): H 8.680 8.680 8.665 0.015 RESID 21 (M): HA 5.310 5.310 4.712 0.598 RESID 21 (M): H 7.880 7.880 7.342 0.538 RESID 22 (I): HA 4.390 4.390 4.435 -0.045 RESID 22 (I): H 9.180 9.180 9.148 0.032 RESID 23 (C): HA 4.390 4.390 4.126 0.264 RESID 23 (C): H 8.000 8.000 8.032 -0.032 RESID 24 (C): HA 4.550 4.550 5.051 -0.501 RESID 24 (C): H 8.750 8.750 8.959 -0.209 RESID 25 (D): H 9.390 9.390 8.367 1.023 RESID 26 (R): HA 4.520 4.520 4.129 0.391 RESID 26 (R): H 9.390 9.390 8.265 1.125 RESID 27 (C): HA 4.770 4.770 4.828 -0.058 RESID 27 (C): H 8.550 8.550 7.869 0.681 RESID 28 (E): HA 4.180 4.180 3.997 0.183 RESID 28 (E): H 7.660 7.660 8.223 -0.563 RESID 29 (E): HA 4.630 4.630 4.558 0.072 RESID 29 (E): H 8.220 8.220 7.886 0.334 RESID 30 (W): HA 4.840 4.840 5.466 -0.626 RESID 30 (W): H 8.250 8.250 8.018 0.232 RESID 31 (F): HA 4.580 4.580 4.846 -0.266 RESID 31 (F): H 9.210 9.210 9.351 -0.141 RESID 32 (H): HA 5.170 5.170 4.694 0.476 RESID 32 (H): H 9.740 9.740 8.568 1.172 RESID 33 (G): H 9.090 9.090 8.721 0.369 RESID 34 (D): HA 4.400 4.400 4.560 -0.160 RESID 34 (D): H 9.110 9.110 8.445 0.665 RESID 35 (C): HA 4.230 4.230 4.327 -0.097 RESID 35 (C): H 7.660 7.660 8.399 -0.739 RESID 36 (V): HA 4.630 4.630 4.381 0.249 RESID 36 (V): H 7.360 7.360 8.196 -0.836 RESID 37 (G): H 7.670 7.670 7.884 -0.214 RESID 38 (I): HA 4.340 4.340 4.056 0.284 RESID 38 (I): H 8.510 8.510 7.974 0.536 RESID 39 (S): HA 4.450 4.450 4.571 -0.121 RESID 39 (S): H 8.010 8.010 8.248 -0.238 RESID 40 (E): HA 2.620 2.620 2.972 -0.352 RESID 40 (E): H 8.660 8.660 8.982 -0.322 RESID 41 (A): HA 3.940 3.940 4.170 -0.230 RESID 41 (A): H 8.120 8.120 8.213 -0.093 RESID 42 (R): HA 4.100 4.100 4.137 -0.037 RESID 42 (R): H 7.840 7.840 7.419 0.421 RESID 43 (G): H 8.840 8.840 8.626 0.214 RESID 44 (R): HA 4.240 4.240 4.223 0.017 RESID 44 (R): H 8.240 8.240 7.546 0.694 RESID 45 (L): HA 4.140 4.140 4.093 0.047 RESID 45 (L): H 7.610 7.610 7.560 0.050 RESID 46 (L): HA 4.110 4.110 3.935 0.175 RESID 46 (L): H 8.150 8.150 7.883 0.267 RESID 47 (E): HA 4.190 4.190 4.106 0.084 RESID 47 (E): H 7.800 7.800 7.670 0.130 RESID 48 (R): HA 4.160 4.160 4.284 -0.124 RESID 48 (R): H 8.250 8.250 7.511 0.739 RESID 49 (N): HA 4.740 4.740 4.760 -0.020 RESID 49 (N): H 8.280 8.280 8.200 0.080 RESID 50 (G): H 8.060 8.060 7.957 0.103 RESID 51 (E): HA 4.360 4.360 4.261 0.099 RESID 51 (E): H 8.180 8.180 8.002 0.178 RESID 52 (D): HA 4.650 4.650 4.479 0.171 RESID 52 (D): H 8.350 8.350 8.511 -0.161 RESID 53 (Y): HA 4.490 4.490 4.450 0.040 RESID 53 (Y): H 9.200 9.200 7.872 1.328 RESID 54 (I): HA 4.650 4.650 4.091 0.559 RESID 54 (I): H 6.790 6.790 7.232 -0.442 RESID 55 (C): HA 4.320 4.320 4.256 0.064 RESID 55 (C): H 9.070 9.070 8.105 0.965 RESID 56 (P): HA 4.200 4.200 4.136 0.064 RESID 57 (N): HA 4.570 4.570 4.628 -0.058 RESID 57 (N): H 8.370 8.370 7.883 0.487 RESID 58 (C): HA 4.030 4.030 4.227 -0.197 RESID 58 (C): H 8.300 8.300 7.589 0.711 RESID 59 (T): HA 3.860 3.860 3.986 -0.126 RESID 59 (T): H 7.600 7.600 7.595 0.005 RESID 60 (I): HA 4.210 4.210 4.397 -0.187 RESID 60 (I): H 7.480 7.480 7.560 -0.080 N HA C CA CB H RESID 3 (M): ----- -0.361 ----- ----- ----- -0.485 RESID 4 (D): ----- -0.153 ----- ----- ----- -0.349 RESID 5 (P): ----- -0.137 ----- ----- ----- ----- RESID 6 (N): ----- 0.047 ----- ----- ----- 0.302 RESID 7 (A): ----- -0.580 ----- ----- ----- -0.412 RESID 8 (L): ----- -0.395 ----- ----- ----- -0.011 RESID 9 (Y): ----- 0.379 ----- ----- ----- -0.501 RESID 10 (C): ----- -0.308 ----- ----- ----- -0.510 RESID 11 (I): ----- 0.514 ----- ----- ----- 1.392 RESID 12 (C): ----- 0.082 ----- ----- ----- -0.469 RESID 13 (R): ----- -0.069 ----- ----- ----- -0.592 RESID 14 (Q): ----- 0.212 ----- ----- ----- -0.164 RESID 15 (P): ----- 0.635 ----- ----- ----- ----- RESID 16 (H): ----- 0.144 ----- ----- ----- 0.851 RESID 17 (N): ----- -0.008 ----- ----- ----- 0.463 RESID 18 (N): ----- -0.391 ----- ----- ----- 1.227 RESID 19 (R): ----- -0.094 ----- ----- ----- -0.316 RESID 20 (F): ----- 0.051 ----- ----- ----- 0.015 RESID 21 (M): ----- 0.598 ----- ----- ----- 0.538 RESID 22 (I): ----- -0.045 ----- ----- ----- 0.032 RESID 23 (C): ----- 0.264 ----- ----- ----- -0.032 RESID 24 (C): ----- -0.501 ----- ----- ----- -0.209 RESID 25 (D): ----- ----- ----- ----- ----- 1.023 RESID 26 (R): ----- 0.391 ----- ----- ----- 1.125 RESID 27 (C): ----- -0.058 ----- ----- ----- 0.681 RESID 28 (E): ----- 0.183 ----- ----- ----- -0.563 RESID 29 (E): ----- 0.072 ----- ----- ----- 0.334 RESID 30 (W): ----- -0.626 ----- ----- ----- 0.232 RESID 31 (F): ----- -0.266 ----- ----- ----- -0.141 RESID 32 (H): ----- 0.476 ----- ----- ----- 1.172 RESID 33 (G): ----- ----- ----- ----- ----- 0.369 RESID 34 (D): ----- -0.160 ----- ----- ----- 0.665 RESID 35 (C): ----- -0.097 ----- ----- ----- -0.739 RESID 36 (V): ----- 0.249 ----- ----- ----- -0.836 RESID 37 (G): ----- ----- ----- ----- ----- -0.214 RESID 38 (I): ----- 0.284 ----- ----- ----- 0.536 RESID 39 (S): ----- -0.121 ----- ----- ----- -0.238 RESID 40 (E): ----- -0.352 ----- ----- ----- -0.322 RESID 41 (A): ----- -0.230 ----- ----- ----- -0.093 RESID 42 (R): ----- -0.037 ----- ----- ----- 0.421 RESID 43 (G): ----- ----- ----- ----- ----- 0.214 RESID 44 (R): ----- 0.017 ----- ----- ----- 0.694 RESID 45 (L): ----- 0.047 ----- ----- ----- 0.050 RESID 46 (L): ----- 0.175 ----- ----- ----- 0.267 RESID 47 (E): ----- 0.084 ----- ----- ----- 0.130 RESID 48 (R): ----- -0.124 ----- ----- ----- 0.739 RESID 49 (N): ----- -0.020 ----- ----- ----- 0.080 RESID 50 (G): ----- ----- ----- ----- ----- 0.103 RESID 51 (E): ----- 0.099 ----- ----- ----- 0.178 RESID 52 (D): ----- 0.171 ----- ----- ----- -0.161 RESID 53 (Y): ----- 0.040 ----- ----- ----- 1.328 RESID 54 (I): ----- 0.559 ----- ----- ----- -0.442 RESID 55 (C): ----- 0.064 ----- ----- ----- 0.965 RESID 56 (P): ----- 0.064 ----- ----- ----- ----- RESID 57 (N): ----- -0.058 ----- ----- ----- 0.487 RESID 58 (C): ----- -0.197 ----- ----- ----- 0.711 RESID 59 (T): ----- -0.126 ----- ----- ----- 0.005 RESID 60 (I): ----- -0.187 ----- ----- ----- -0.080 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 62 Average Difference: -0.027 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 55 Average Difference: -0.172 +/- 0.560 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.664 -0.184 RESID 3 (M): HA 4.100 4.100 4.462 -0.362 RESID 3 (M): H 8.340 8.340 8.557 -0.217 RESID 4 (D): HA 4.960 4.960 5.088 -0.128 RESID 4 (D): H 8.430 8.430 8.666 -0.236 RESID 5 (P): HA 4.410 4.410 4.546 -0.136 RESID 6 (N): HA 4.860 4.860 4.727 0.133 RESID 6 (N): H 8.660 8.660 8.447 0.213 RESID 7 (A): HA 4.050 4.050 4.535 -0.485 RESID 7 (A): H 7.140 7.140 7.373 -0.233 RESID 8 (L): HA 3.880 3.880 4.209 -0.329 RESID 8 (L): H 7.780 7.780 7.904 -0.124 RESID 9 (Y): HA 4.830 4.830 4.723 0.107 RESID 9 (Y): H 7.800 7.800 8.452 -0.652 RESID 10 (C): HA 3.930 3.930 4.225 -0.295 RESID 10 (C): H 7.760 7.760 8.252 -0.492 RESID 11 (I): HA 4.440 4.440 3.896 0.544 RESID 11 (I): H 10.080 10.080 8.719 1.361 RESID 12 (C): HA 4.640 4.640 4.525 0.115 RESID 12 (C): H 7.590 7.590 8.075 -0.485 RESID 13 (R): HA 3.890 3.890 3.933 -0.043 RESID 13 (R): H 7.690 7.690 8.203 -0.513 RESID 14 (Q): HA 5.060 5.060 4.778 0.282 RESID 14 (Q): H 8.110 8.110 8.265 -0.155 RESID 15 (P): HA 5.250 5.250 4.665 0.585 RESID 16 (H): HA 4.470 4.470 4.364 0.106 RESID 16 (H): H 9.800 9.800 8.917 0.883 RESID 17 (N): HA 4.170 4.170 4.104 0.066 RESID 17 (N): H 8.450 8.450 8.322 0.128 RESID 18 (N): HA 4.210 4.210 4.681 -0.471 RESID 18 (N): H 9.010 9.010 7.766 1.244 RESID 19 (R): HA 4.430 4.430 4.582 -0.152 RESID 19 (R): H 7.710 7.710 8.155 -0.445 RESID 20 (F): HA 4.510 4.510 4.450 0.060 RESID 20 (F): H 8.680 8.680 8.414 0.266 RESID 21 (M): HA 5.310 5.310 4.718 0.592 RESID 21 (M): H 7.880 7.880 7.353 0.527 RESID 22 (I): HA 4.390 4.390 4.413 -0.023 RESID 22 (I): H 9.180 9.180 9.094 0.086 RESID 23 (C): HA 4.390 4.390 4.168 0.222 RESID 23 (C): H 8.000 8.000 8.218 -0.218 RESID 24 (C): HA 4.550 4.550 5.055 -0.505 RESID 24 (C): H 8.750 8.750 8.969 -0.219 RESID 25 (D): H 9.390 9.390 8.411 0.979 RESID 26 (R): HA 4.520 4.520 4.127 0.393 RESID 26 (R): H 9.390 9.390 8.200 1.190 RESID 27 (C): HA 4.770 4.770 4.824 -0.054 RESID 27 (C): H 8.550 8.550 7.845 0.705 RESID 28 (E): HA 4.180 4.180 3.966 0.214 RESID 28 (E): H 7.660 7.660 8.299 -0.639 RESID 29 (E): HA 4.630 4.630 4.578 0.052 RESID 29 (E): H 8.220 8.220 7.765 0.455 RESID 30 (W): HA 4.840 4.840 5.440 -0.600 RESID 30 (W): H 8.250 8.250 8.132 0.118 RESID 31 (F): HA 4.580 4.580 4.847 -0.267 RESID 31 (F): H 9.210 9.210 9.369 -0.159 RESID 32 (H): HA 5.170 5.170 4.694 0.476 RESID 32 (H): H 9.740 9.740 8.563 1.177 RESID 33 (G): H 9.090 9.090 8.633 0.457 RESID 34 (D): HA 4.400 4.400 4.557 -0.157 RESID 34 (D): H 9.110 9.110 8.427 0.683 RESID 35 (C): HA 4.230 4.230 4.338 -0.108 RESID 35 (C): H 7.660 7.660 8.366 -0.706 RESID 36 (V): HA 4.630 4.630 4.275 0.355 RESID 36 (V): H 7.360 7.360 8.176 -0.816 RESID 37 (G): H 7.670 7.670 7.820 -0.150 RESID 38 (I): HA 4.340 4.340 4.062 0.278 RESID 38 (I): H 8.510 8.510 8.002 0.508 RESID 39 (S): HA 4.450 4.450 4.550 -0.100 RESID 39 (S): H 8.010 8.010 8.190 -0.180 RESID 40 (E): HA 2.620 2.620 2.913 -0.293 RESID 40 (E): H 8.660 8.660 8.986 -0.326 RESID 41 (A): HA 3.940 3.940 4.199 -0.259 RESID 41 (A): H 8.120 8.120 8.241 -0.121 RESID 42 (R): HA 4.100 4.100 4.101 -0.001 RESID 42 (R): H 7.840 7.840 7.545 0.295 RESID 43 (G): H 8.840 8.840 8.636 0.204 RESID 44 (R): HA 4.240 4.240 4.245 -0.005 RESID 44 (R): H 8.240 8.240 7.513 0.727 RESID 45 (L): HA 4.140 4.140 4.074 0.066 RESID 45 (L): H 7.610 7.610 7.457 0.153 RESID 46 (L): HA 4.110 4.110 3.897 0.213 RESID 46 (L): H 8.150 8.150 7.867 0.283 RESID 47 (E): HA 4.190 4.190 4.150 0.040 RESID 47 (E): H 7.800 7.800 7.754 0.046 RESID 48 (R): HA 4.160 4.160 4.291 -0.131 RESID 48 (R): H 8.250 8.250 7.577 0.673 RESID 49 (N): HA 4.740 4.740 4.767 -0.027 RESID 49 (N): H 8.280 8.280 8.364 -0.084 RESID 50 (G): H 8.060 8.060 8.040 0.020 RESID 51 (E): HA 4.360 4.360 4.251 0.109 RESID 51 (E): H 8.180 8.180 7.887 0.293 RESID 52 (D): HA 4.650 4.650 4.380 0.270 RESID 52 (D): H 8.350 8.350 8.494 -0.144 RESID 53 (Y): HA 4.490 4.490 4.469 0.021 RESID 53 (Y): H 9.200 9.200 7.935 1.265 RESID 54 (I): HA 4.650 4.650 4.092 0.558 RESID 54 (I): H 6.790 6.790 7.233 -0.443 RESID 55 (C): HA 4.320 4.320 4.255 0.065 RESID 55 (C): H 9.070 9.070 8.104 0.966 RESID 56 (P): HA 4.200 4.200 4.136 0.064 RESID 57 (N): HA 4.570 4.570 4.629 -0.059 RESID 57 (N): H 8.370 8.370 7.882 0.488 RESID 58 (C): HA 4.030 4.030 4.301 -0.271 RESID 58 (C): H 8.300 8.300 7.587 0.713 RESID 59 (T): HA 3.860 3.860 3.987 -0.127 RESID 59 (T): H 7.600 7.600 7.609 -0.009 RESID 60 (I): HA 4.210 4.210 4.374 -0.164 RESID 60 (I): H 7.480 7.480 7.579 -0.099 N HA C CA CB H RESID 3 (M): ----- -0.362 ----- ----- ----- -0.217 RESID 4 (D): ----- -0.128 ----- ----- ----- -0.236 RESID 5 (P): ----- -0.136 ----- ----- ----- ----- RESID 6 (N): ----- 0.133 ----- ----- ----- 0.213 RESID 7 (A): ----- -0.485 ----- ----- ----- -0.233 RESID 8 (L): ----- -0.329 ----- ----- ----- -0.124 RESID 9 (Y): ----- 0.107 ----- ----- ----- -0.652 RESID 10 (C): ----- -0.295 ----- ----- ----- -0.492 RESID 11 (I): ----- 0.544 ----- ----- ----- 1.361 RESID 12 (C): ----- 0.115 ----- ----- ----- -0.485 RESID 13 (R): ----- -0.043 ----- ----- ----- -0.513 RESID 14 (Q): ----- 0.282 ----- ----- ----- -0.155 RESID 15 (P): ----- 0.585 ----- ----- ----- ----- RESID 16 (H): ----- 0.106 ----- ----- ----- 0.883 RESID 17 (N): ----- 0.066 ----- ----- ----- 0.128 RESID 18 (N): ----- -0.471 ----- ----- ----- 1.244 RESID 19 (R): ----- -0.152 ----- ----- ----- -0.445 RESID 20 (F): ----- 0.060 ----- ----- ----- 0.266 RESID 21 (M): ----- 0.592 ----- ----- ----- 0.527 RESID 22 (I): ----- -0.023 ----- ----- ----- 0.086 RESID 23 (C): ----- 0.222 ----- ----- ----- -0.218 RESID 24 (C): ----- -0.505 ----- ----- ----- -0.219 RESID 25 (D): ----- ----- ----- ----- ----- 0.979 RESID 26 (R): ----- 0.393 ----- ----- ----- 1.190 RESID 27 (C): ----- -0.054 ----- ----- ----- 0.705 RESID 28 (E): ----- 0.214 ----- ----- ----- -0.639 RESID 29 (E): ----- 0.052 ----- ----- ----- 0.455 RESID 30 (W): ----- -0.600 ----- ----- ----- 0.118 RESID 31 (F): ----- -0.267 ----- ----- ----- -0.159 RESID 32 (H): ----- 0.476 ----- ----- ----- 1.177 RESID 33 (G): ----- ----- ----- ----- ----- 0.457 RESID 34 (D): ----- -0.157 ----- ----- ----- 0.683 RESID 35 (C): ----- -0.108 ----- ----- ----- -0.706 RESID 36 (V): ----- 0.355 ----- ----- ----- -0.816 RESID 37 (G): ----- ----- ----- ----- ----- -0.150 RESID 38 (I): ----- 0.278 ----- ----- ----- 0.508 RESID 39 (S): ----- -0.100 ----- ----- ----- -0.180 RESID 40 (E): ----- -0.293 ----- ----- ----- -0.326 RESID 41 (A): ----- -0.259 ----- ----- ----- -0.121 RESID 42 (R): ----- -0.001 ----- ----- ----- 0.295 RESID 43 (G): ----- ----- ----- ----- ----- 0.204 RESID 44 (R): ----- -0.005 ----- ----- ----- 0.727 RESID 45 (L): ----- 0.066 ----- ----- ----- 0.153 RESID 46 (L): ----- 0.213 ----- ----- ----- 0.283 RESID 47 (E): ----- 0.040 ----- ----- ----- 0.046 RESID 48 (R): ----- -0.131 ----- ----- ----- 0.673 RESID 49 (N): ----- -0.027 ----- ----- ----- -0.084 RESID 50 (G): ----- ----- ----- ----- ----- 0.020 RESID 51 (E): ----- 0.109 ----- ----- ----- 0.293 RESID 52 (D): ----- 0.270 ----- ----- ----- -0.144 RESID 53 (Y): ----- 0.021 ----- ----- ----- 1.265 RESID 54 (I): ----- 0.558 ----- ----- ----- -0.443 RESID 55 (C): ----- 0.065 ----- ----- ----- 0.966 RESID 56 (P): ----- 0.064 ----- ----- ----- ----- RESID 57 (N): ----- -0.059 ----- ----- ----- 0.488 RESID 58 (C): ----- -0.271 ----- ----- ----- 0.713 RESID 59 (T): ----- -0.127 ----- ----- ----- -0.009 RESID 60 (I): ----- -0.164 ----- ----- ----- -0.099 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 62 Average Difference: -0.026 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 55 Average Difference: -0.168 +/- 0.556 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.713 -0.233 RESID 3 (M): HA 4.100 4.100 4.660 -0.560 RESID 3 (M): H 8.340 8.340 8.216 0.124 RESID 4 (D): HA 4.960 4.960 5.076 -0.116 RESID 4 (D): H 8.430 8.430 8.480 -0.050 RESID 5 (P): HA 4.410 4.410 4.617 -0.207 RESID 6 (N): HA 4.860 4.860 4.775 0.085 RESID 6 (N): H 8.660 8.660 8.702 -0.042 RESID 7 (A): HA 4.050 4.050 4.610 -0.560 RESID 7 (A): H 7.140 7.140 7.500 -0.360 RESID 8 (L): HA 3.880 3.880 4.262 -0.382 RESID 8 (L): H 7.780 7.780 7.907 -0.127 RESID 9 (Y): HA 4.830 4.830 4.506 0.324 RESID 9 (Y): H 7.800 7.800 8.453 -0.653 RESID 10 (C): HA 3.930 3.930 4.226 -0.296 RESID 10 (C): H 7.760 7.760 8.255 -0.495 RESID 11 (I): HA 4.440 4.440 3.898 0.542 RESID 11 (I): H 10.080 10.080 8.721 1.359 RESID 12 (C): HA 4.640 4.640 4.522 0.118 RESID 12 (C): H 7.590 7.590 8.093 -0.503 RESID 13 (R): HA 3.890 3.890 3.937 -0.047 RESID 13 (R): H 7.690 7.690 8.208 -0.518 RESID 14 (Q): HA 5.060 5.060 4.787 0.273 RESID 14 (Q): H 8.110 8.110 8.274 -0.164 RESID 15 (P): HA 5.250 5.250 4.641 0.609 RESID 16 (H): HA 4.470 4.470 4.347 0.123 RESID 16 (H): H 9.800 9.800 9.027 0.773 RESID 17 (N): HA 4.170 4.170 4.154 0.016 RESID 17 (N): H 8.450 8.450 8.246 0.204 RESID 18 (N): HA 4.210 4.210 4.646 -0.436 RESID 18 (N): H 9.010 9.010 7.734 1.276 RESID 19 (R): HA 4.430 4.430 4.587 -0.157 RESID 19 (R): H 7.710 7.710 8.048 -0.338 RESID 20 (F): HA 4.510 4.510 4.568 -0.058 RESID 20 (F): H 8.680 8.680 8.380 0.300 RESID 21 (M): HA 5.310 5.310 4.693 0.617 RESID 21 (M): H 7.880 7.880 7.396 0.484 RESID 22 (I): HA 4.390 4.390 4.446 -0.056 RESID 22 (I): H 9.180 9.180 9.022 0.158 RESID 23 (C): HA 4.390 4.390 4.191 0.199 RESID 23 (C): H 8.000 8.000 8.047 -0.047 RESID 24 (C): HA 4.550 4.550 5.039 -0.489 RESID 24 (C): H 8.750 8.750 8.961 -0.211 RESID 25 (D): H 9.390 9.390 8.458 0.932 RESID 26 (R): HA 4.520 4.520 4.128 0.392 RESID 26 (R): H 9.390 9.390 8.194 1.196 RESID 27 (C): HA 4.770 4.770 4.827 -0.057 RESID 27 (C): H 8.550 8.550 7.842 0.708 RESID 28 (E): HA 4.180 4.180 3.975 0.205 RESID 28 (E): H 7.660 7.660 8.331 -0.671 RESID 29 (E): HA 4.630 4.630 4.633 -0.003 RESID 29 (E): H 8.220 8.220 7.746 0.474 RESID 30 (W): HA 4.840 4.840 5.460 -0.620 RESID 30 (W): H 8.250 8.250 8.024 0.226 RESID 31 (F): HA 4.580 4.580 4.844 -0.264 RESID 31 (F): H 9.210 9.210 9.364 -0.154 RESID 32 (H): HA 5.170 5.170 4.688 0.482 RESID 32 (H): H 9.740 9.740 8.558 1.182 RESID 33 (G): H 9.090 9.090 8.638 0.452 RESID 34 (D): HA 4.400 4.400 4.518 -0.118 RESID 34 (D): H 9.110 9.110 8.444 0.666 RESID 35 (C): HA 4.230 4.230 4.329 -0.099 RESID 35 (C): H 7.660 7.660 8.327 -0.667 RESID 36 (V): HA 4.630 4.630 4.257 0.373 RESID 36 (V): H 7.360 7.360 8.208 -0.848 RESID 37 (G): H 7.670 7.670 7.858 -0.188 RESID 38 (I): HA 4.340 4.340 4.077 0.263 RESID 38 (I): H 8.510 8.510 8.025 0.485 RESID 39 (S): HA 4.450 4.450 4.561 -0.111 RESID 39 (S): H 8.010 8.010 8.211 -0.201 RESID 40 (E): HA 2.620 2.620 2.961 -0.341 RESID 40 (E): H 8.660 8.660 9.031 -0.371 RESID 41 (A): HA 3.940 3.940 4.147 -0.207 RESID 41 (A): H 8.120 8.120 8.233 -0.113 RESID 42 (R): HA 4.100 4.100 4.124 -0.024 RESID 42 (R): H 7.840 7.840 7.398 0.442 RESID 43 (G): H 8.840 8.840 8.666 0.174 RESID 44 (R): HA 4.240 4.240 4.169 0.071 RESID 44 (R): H 8.240 8.240 7.590 0.650 RESID 45 (L): HA 4.140 4.140 4.165 -0.025 RESID 45 (L): H 7.610 7.610 7.217 0.393 RESID 46 (L): HA 4.110 4.110 3.850 0.260 RESID 46 (L): H 8.150 8.150 7.890 0.260 RESID 47 (E): HA 4.190 4.190 4.069 0.121 RESID 47 (E): H 7.800 7.800 7.904 -0.104 RESID 48 (R): HA 4.160 4.160 4.282 -0.122 RESID 48 (R): H 8.250 8.250 7.530 0.720 RESID 49 (N): HA 4.740 4.740 4.769 -0.029 RESID 49 (N): H 8.280 8.280 8.311 -0.031 RESID 50 (G): H 8.060 8.060 8.038 0.022 RESID 51 (E): HA 4.360 4.360 4.283 0.077 RESID 51 (E): H 8.180 8.180 7.935 0.245 RESID 52 (D): HA 4.650 4.650 4.495 0.155 RESID 52 (D): H 8.350 8.350 8.528 -0.178 RESID 53 (Y): HA 4.490 4.490 4.534 -0.044 RESID 53 (Y): H 9.200 9.200 7.920 1.280 RESID 54 (I): HA 4.650 4.650 4.101 0.549 RESID 54 (I): H 6.790 6.790 7.294 -0.504 RESID 55 (C): HA 4.320 4.320 4.253 0.067 RESID 55 (C): H 9.070 9.070 8.105 0.965 RESID 56 (P): HA 4.200 4.200 4.135 0.065 RESID 57 (N): HA 4.570 4.570 4.628 -0.058 RESID 57 (N): H 8.370 8.370 7.879 0.491 RESID 58 (C): HA 4.030 4.030 4.310 -0.280 RESID 58 (C): H 8.300 8.300 7.574 0.726 RESID 59 (T): HA 3.860 3.860 3.984 -0.124 RESID 59 (T): H 7.600 7.600 7.614 -0.014 RESID 60 (I): HA 4.210 4.210 4.337 -0.127 RESID 60 (I): H 7.480 7.480 7.487 -0.007 N HA C CA CB H RESID 3 (M): ----- -0.560 ----- ----- ----- 0.124 RESID 4 (D): ----- -0.116 ----- ----- ----- -0.050 RESID 5 (P): ----- -0.207 ----- ----- ----- ----- RESID 6 (N): ----- 0.085 ----- ----- ----- -0.042 RESID 7 (A): ----- -0.560 ----- ----- ----- -0.360 RESID 8 (L): ----- -0.382 ----- ----- ----- -0.127 RESID 9 (Y): ----- 0.324 ----- ----- ----- -0.653 RESID 10 (C): ----- -0.296 ----- ----- ----- -0.495 RESID 11 (I): ----- 0.542 ----- ----- ----- 1.359 RESID 12 (C): ----- 0.118 ----- ----- ----- -0.503 RESID 13 (R): ----- -0.047 ----- ----- ----- -0.518 RESID 14 (Q): ----- 0.273 ----- ----- ----- -0.164 RESID 15 (P): ----- 0.609 ----- ----- ----- ----- RESID 16 (H): ----- 0.123 ----- ----- ----- 0.773 RESID 17 (N): ----- 0.016 ----- ----- ----- 0.204 RESID 18 (N): ----- -0.436 ----- ----- ----- 1.276 RESID 19 (R): ----- -0.157 ----- ----- ----- -0.338 RESID 20 (F): ----- -0.058 ----- ----- ----- 0.300 RESID 21 (M): ----- 0.617 ----- ----- ----- 0.484 RESID 22 (I): ----- -0.056 ----- ----- ----- 0.158 RESID 23 (C): ----- 0.199 ----- ----- ----- -0.047 RESID 24 (C): ----- -0.489 ----- ----- ----- -0.211 RESID 25 (D): ----- ----- ----- ----- ----- 0.932 RESID 26 (R): ----- 0.392 ----- ----- ----- 1.196 RESID 27 (C): ----- -0.057 ----- ----- ----- 0.708 RESID 28 (E): ----- 0.205 ----- ----- ----- -0.671 RESID 29 (E): ----- -0.003 ----- ----- ----- 0.474 RESID 30 (W): ----- -0.620 ----- ----- ----- 0.226 RESID 31 (F): ----- -0.264 ----- ----- ----- -0.154 RESID 32 (H): ----- 0.482 ----- ----- ----- 1.182 RESID 33 (G): ----- ----- ----- ----- ----- 0.452 RESID 34 (D): ----- -0.118 ----- ----- ----- 0.666 RESID 35 (C): ----- -0.099 ----- ----- ----- -0.667 RESID 36 (V): ----- 0.373 ----- ----- ----- -0.848 RESID 37 (G): ----- ----- ----- ----- ----- -0.188 RESID 38 (I): ----- 0.263 ----- ----- ----- 0.485 RESID 39 (S): ----- -0.111 ----- ----- ----- -0.201 RESID 40 (E): ----- -0.341 ----- ----- ----- -0.371 RESID 41 (A): ----- -0.207 ----- ----- ----- -0.113 RESID 42 (R): ----- -0.024 ----- ----- ----- 0.442 RESID 43 (G): ----- ----- ----- ----- ----- 0.174 RESID 44 (R): ----- 0.071 ----- ----- ----- 0.650 RESID 45 (L): ----- -0.025 ----- ----- ----- 0.393 RESID 46 (L): ----- 0.260 ----- ----- ----- 0.260 RESID 47 (E): ----- 0.121 ----- ----- ----- -0.104 RESID 48 (R): ----- -0.122 ----- ----- ----- 0.720 RESID 49 (N): ----- -0.029 ----- ----- ----- -0.031 RESID 50 (G): ----- ----- ----- ----- ----- 0.022 RESID 51 (E): ----- 0.077 ----- ----- ----- 0.245 RESID 52 (D): ----- 0.155 ----- ----- ----- -0.178 RESID 53 (Y): ----- -0.044 ----- ----- ----- 1.280 RESID 54 (I): ----- 0.549 ----- ----- ----- -0.504 RESID 55 (C): ----- 0.067 ----- ----- ----- 0.965 RESID 56 (P): ----- 0.065 ----- ----- ----- ----- RESID 57 (N): ----- -0.058 ----- ----- ----- 0.491 RESID 58 (C): ----- -0.280 ----- ----- ----- 0.726 RESID 59 (T): ----- -0.124 ----- ----- ----- -0.014 RESID 60 (I): ----- -0.127 ----- ----- ----- -0.007 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 62 Average Difference: -0.019 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 55 Average Difference: -0.178 +/- 0.554 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.480 4.480 4.814 -0.334 RESID 3 (M): HA 4.100 4.100 4.644 -0.544 RESID 3 (M): H 8.340 8.340 8.257 0.083 RESID 4 (D): HA 4.960 4.960 5.061 -0.101 RESID 4 (D): H 8.430 8.430 8.455 -0.025 RESID 5 (P): HA 4.410 4.410 4.599 -0.189 RESID 6 (N): HA 4.860 4.860 4.780 0.080 RESID 6 (N): H 8.660 8.660 8.719 -0.059 RESID 7 (A): HA 4.050 4.050 4.602 -0.552 RESID 7 (A): H 7.140 7.140 7.474 -0.334 RESID 8 (L): HA 3.880 3.880 4.256 -0.376 RESID 8 (L): H 7.780 7.780 7.902 -0.122 RESID 9 (Y): HA 4.830 4.830 4.506 0.324 RESID 9 (Y): H 7.800 7.800 8.453 -0.653 RESID 10 (C): HA 3.930 3.930 4.230 -0.300 RESID 10 (C): H 7.760 7.760 8.257 -0.496 RESID 11 (I): HA 4.440 4.440 3.896 0.544 RESID 11 (I): H 10.080 10.080 8.721 1.359 RESID 12 (C): HA 4.640 4.640 4.521 0.119 RESID 12 (C): H 7.590 7.590 8.092 -0.502 RESID 13 (R): HA 3.890 3.890 3.938 -0.048 RESID 13 (R): H 7.690 7.690 8.207 -0.517 RESID 14 (Q): HA 5.060 5.060 4.786 0.274 RESID 14 (Q): H 8.110 8.110 8.272 -0.162 RESID 15 (P): HA 5.250 5.250 4.686 0.564 RESID 16 (H): HA 4.470 4.470 4.366 0.104 RESID 16 (H): H 9.800 9.800 8.907 0.893 RESID 17 (N): HA 4.170 4.170 4.142 0.028 RESID 17 (N): H 8.450 8.450 8.324 0.126 RESID 18 (N): HA 4.210 4.210 4.681 -0.471 RESID 18 (N): H 9.010 9.010 7.829 1.181 RESID 19 (R): HA 4.430 4.430 4.600 -0.170 RESID 19 (R): H 7.710 7.710 8.176 -0.466 RESID 20 (F): HA 4.510 4.510 4.449 0.061 RESID 20 (F): H 8.680 8.680 8.610 0.070 RESID 21 (M): HA 5.310 5.310 4.709 0.601 RESID 21 (M): H 7.880 7.880 7.358 0.522 RESID 22 (I): HA 4.390 4.390 4.437 -0.047 RESID 22 (I): H 9.180 9.180 9.017 0.163 RESID 23 (C): HA 4.390 4.390 4.195 0.195 RESID 23 (C): H 8.000 8.000 8.058 -0.058 RESID 24 (C): HA 4.550 4.550 5.029 -0.479 RESID 24 (C): H 8.750 8.750 8.956 -0.206 RESID 25 (D): H 9.390 9.390 8.422 0.968 RESID 26 (R): HA 4.520 4.520 4.129 0.391 RESID 26 (R): H 9.390 9.390 8.215 1.175 RESID 27 (C): HA 4.770 4.770 4.811 -0.041 RESID 27 (C): H 8.550 8.550 7.835 0.715 RESID 28 (E): HA 4.180 4.180 3.969 0.211 RESID 28 (E): H 7.660 7.660 8.218 -0.558 RESID 29 (E): HA 4.630 4.630 4.507 0.123 RESID 29 (E): H 8.220 8.220 7.834 0.386 RESID 30 (W): HA 4.840 4.840 5.465 -0.625 RESID 30 (W): H 8.250 8.250 8.023 0.227 RESID 31 (F): HA 4.580 4.580 4.846 -0.266 RESID 31 (F): H 9.210 9.210 9.360 -0.150 RESID 32 (H): HA 5.170 5.170 4.691 0.479 RESID 32 (H): H 9.740 9.740 8.565 1.175 RESID 33 (G): H 9.090 9.090 8.602 0.488 RESID 34 (D): HA 4.400 4.400 4.554 -0.154 RESID 34 (D): H 9.110 9.110 8.409 0.701 RESID 35 (C): HA 4.230 4.230 4.344 -0.114 RESID 35 (C): H 7.660 7.660 8.284 -0.624 RESID 36 (V): HA 4.630 4.630 4.327 0.303 RESID 36 (V): H 7.360 7.360 8.274 -0.914 RESID 37 (G): H 7.670 7.670 7.914 -0.244 RESID 38 (I): HA 4.340 4.340 4.052 0.288 RESID 38 (I): H 8.510 8.510 7.999 0.511 RESID 39 (S): HA 4.450 4.450 4.612 -0.162 RESID 39 (S): H 8.010 8.010 8.208 -0.198 RESID 40 (E): HA 2.620 2.620 3.024 -0.404 RESID 40 (E): H 8.660 8.660 8.986 -0.326 RESID 41 (A): HA 3.940 3.940 4.154 -0.214 RESID 41 (A): H 8.120 8.120 8.258 -0.138 RESID 42 (R): HA 4.100 4.100 4.126 -0.026 RESID 42 (R): H 7.840 7.840 7.493 0.347 RESID 43 (G): H 8.840 8.840 8.723 0.117 RESID 44 (R): HA 4.240 4.240 4.296 -0.056 RESID 44 (R): H 8.240 8.240 7.484 0.756 RESID 45 (L): HA 4.140 4.140 4.147 -0.007 RESID 45 (L): H 7.610 7.610 7.663 -0.053 RESID 46 (L): HA 4.110 4.110 3.895 0.215 RESID 46 (L): H 8.150 8.150 8.037 0.113 RESID 47 (E): HA 4.190 4.190 4.084 0.106 RESID 47 (E): H 7.800 7.800 7.790 0.010 RESID 48 (R): HA 4.160 4.160 4.251 -0.091 RESID 48 (R): H 8.250 8.250 7.557 0.693 RESID 49 (N): HA 4.740 4.740 4.762 -0.022 RESID 49 (N): H 8.280 8.280 8.211 0.069 RESID 50 (G): H 8.060 8.060 7.865 0.195 RESID 51 (E): HA 4.360 4.360 4.362 -0.002 RESID 51 (E): H 8.180 8.180 7.793 0.387 RESID 52 (D): HA 4.650 4.650 4.301 0.349 RESID 52 (D): H 8.350 8.350 8.273 0.077 RESID 53 (Y): HA 4.490 4.490 4.518 -0.028 RESID 53 (Y): H 9.200 9.200 7.925 1.275 RESID 54 (I): HA 4.650 4.650 4.097 0.553 RESID 54 (I): H 6.790 6.790 7.267 -0.477 RESID 55 (C): HA 4.320 4.320 4.254 0.066 RESID 55 (C): H 9.070 9.070 8.104 0.966 RESID 56 (P): HA 4.200 4.200 4.137 0.063 RESID 57 (N): HA 4.570 4.570 4.602 -0.032 RESID 57 (N): H 8.370 8.370 7.838 0.532 RESID 58 (C): HA 4.030 4.030 4.373 -0.343 RESID 58 (C): H 8.300 8.300 7.588 0.713 RESID 59 (T): HA 3.860 3.860 3.941 -0.081 RESID 59 (T): H 7.600 7.600 7.721 -0.121 RESID 60 (I): HA 4.210 4.210 4.469 -0.259 RESID 60 (I): H 7.480 7.480 7.581 -0.101 N HA C CA CB H RESID 3 (M): ----- -0.544 ----- ----- ----- 0.083 RESID 4 (D): ----- -0.101 ----- ----- ----- -0.025 RESID 5 (P): ----- -0.189 ----- ----- ----- ----- RESID 6 (N): ----- 0.080 ----- ----- ----- -0.059 RESID 7 (A): ----- -0.552 ----- ----- ----- -0.334 RESID 8 (L): ----- -0.376 ----- ----- ----- -0.122 RESID 9 (Y): ----- 0.324 ----- ----- ----- -0.653 RESID 10 (C): ----- -0.300 ----- ----- ----- -0.496 RESID 11 (I): ----- 0.544 ----- ----- ----- 1.359 RESID 12 (C): ----- 0.119 ----- ----- ----- -0.502 RESID 13 (R): ----- -0.048 ----- ----- ----- -0.517 RESID 14 (Q): ----- 0.274 ----- ----- ----- -0.162 RESID 15 (P): ----- 0.564 ----- ----- ----- ----- RESID 16 (H): ----- 0.104 ----- ----- ----- 0.893 RESID 17 (N): ----- 0.028 ----- ----- ----- 0.126 RESID 18 (N): ----- -0.471 ----- ----- ----- 1.181 RESID 19 (R): ----- -0.170 ----- ----- ----- -0.466 RESID 20 (F): ----- 0.061 ----- ----- ----- 0.070 RESID 21 (M): ----- 0.601 ----- ----- ----- 0.522 RESID 22 (I): ----- -0.047 ----- ----- ----- 0.163 RESID 23 (C): ----- 0.195 ----- ----- ----- -0.058 RESID 24 (C): ----- -0.479 ----- ----- ----- -0.206 RESID 25 (D): ----- ----- ----- ----- ----- 0.968 RESID 26 (R): ----- 0.391 ----- ----- ----- 1.175 RESID 27 (C): ----- -0.041 ----- ----- ----- 0.715 RESID 28 (E): ----- 0.211 ----- ----- ----- -0.558 RESID 29 (E): ----- 0.123 ----- ----- ----- 0.386 RESID 30 (W): ----- -0.625 ----- ----- ----- 0.227 RESID 31 (F): ----- -0.266 ----- ----- ----- -0.150 RESID 32 (H): ----- 0.479 ----- ----- ----- 1.175 RESID 33 (G): ----- ----- ----- ----- ----- 0.488 RESID 34 (D): ----- -0.154 ----- ----- ----- 0.701 RESID 35 (C): ----- -0.114 ----- ----- ----- -0.624 RESID 36 (V): ----- 0.303 ----- ----- ----- -0.914 RESID 37 (G): ----- ----- ----- ----- ----- -0.244 RESID 38 (I): ----- 0.288 ----- ----- ----- 0.511 RESID 39 (S): ----- -0.162 ----- ----- ----- -0.198 RESID 40 (E): ----- -0.404 ----- ----- ----- -0.326 RESID 41 (A): ----- -0.214 ----- ----- ----- -0.138 RESID 42 (R): ----- -0.026 ----- ----- ----- 0.347 RESID 43 (G): ----- ----- ----- ----- ----- 0.117 RESID 44 (R): ----- -0.056 ----- ----- ----- 0.756 RESID 45 (L): ----- -0.007 ----- ----- ----- -0.053 RESID 46 (L): ----- 0.215 ----- ----- ----- 0.113 RESID 47 (E): ----- 0.106 ----- ----- ----- 0.010 RESID 48 (R): ----- -0.091 ----- ----- ----- 0.693 RESID 49 (N): ----- -0.022 ----- ----- ----- 0.069 RESID 50 (G): ----- ----- ----- ----- ----- 0.195 RESID 51 (E): ----- -0.002 ----- ----- ----- 0.387 RESID 52 (D): ----- 0.349 ----- ----- ----- 0.077 RESID 53 (Y): ----- -0.028 ----- ----- ----- 1.275 RESID 54 (I): ----- 0.553 ----- ----- ----- -0.477 RESID 55 (C): ----- 0.066 ----- ----- ----- 0.966 RESID 56 (P): ----- 0.063 ----- ----- ----- ----- RESID 57 (N): ----- -0.032 ----- ----- ----- 0.532 RESID 58 (C): ----- -0.343 ----- ----- ----- 0.713 RESID 59 (T): ----- -0.081 ----- ----- ----- -0.121 RESID 60 (I): ----- -0.259 ----- ----- ----- -0.101 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 62 Average Difference: -0.017 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 55 Average Difference: -0.173 +/- 0.553 ppm