For BMRB entry 25064: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.453 -0.193 RESID 6 (A): HA 4.574 4.574 4.446 0.128 RESID 7 (P): HA 4.332 4.332 4.582 -0.250 RESID 8 (E): HA 4.364 4.364 4.782 -0.418 RESID 9 (S): HA 4.518 4.518 4.539 -0.021 RESID 10 (A): HA 4.109 4.109 4.085 0.024 RESID 11 (T): HA 3.817 3.817 3.979 -0.162 RESID 12 (E): HA 3.558 3.558 4.015 -0.457 RESID 13 (K): HA 3.886 3.886 4.066 -0.180 RESID 14 (V): HA 3.778 3.778 3.760 0.018 RESID 15 (L): HA 3.971 3.971 4.011 -0.040 RESID 17 (A): HA 4.204 4.204 4.057 0.147 RESID 18 (L): HA 4.174 4.174 3.987 0.187 RESID 19 (Y): HA 3.976 3.976 4.241 -0.265 RESID 20 (A): HA 3.878 3.878 3.991 -0.113 RESID 21 (E): HA 3.984 3.984 4.127 -0.143 RESID 22 (I): HA 3.902 3.902 4.100 -0.198 RESID 23 (L): HA 4.129 4.129 4.272 -0.143 RESID 25 (V): HA 4.598 4.598 4.455 0.143 RESID 26 (E): HA 4.016 4.016 4.201 -0.185 RESID 27 (R): HA 4.471 4.471 4.531 -0.060 RESID 28 (V): HA 4.090 4.090 4.450 -0.360 RESID 30 (V): HA 3.570 3.570 3.978 -0.408 RESID 31 (D): HA 5.046 5.046 4.803 0.243 RESID 32 (D): HA 4.615 4.615 4.613 0.002 RESID 33 (A): HA 4.101 4.101 4.528 -0.427 RESID 34 (F): HA 3.973 3.973 3.965 0.008 RESID 35 (H): HA 4.297 4.297 4.644 -0.347 RESID 36 (D): HA 4.515 4.515 4.630 -0.115 RESID 37 (L): HA 4.353 4.353 4.258 0.095 RESID 37 (L): H 7.119 7.119 7.532 -0.413 RESID 42 (A): HA 4.210 4.210 4.200 0.010 RESID 43 (L): HA 4.139 4.139 4.252 -0.113 RESID 44 (A): HA 3.604 3.604 3.705 -0.101 RESID 45 (M): HA 4.171 4.171 4.082 0.089 RESID 46 (R): HA 4.177 4.177 4.207 -0.030 RESID 47 (L): HA 3.886 3.886 4.131 -0.245 RESID 48 (I): HA 3.557 3.557 3.435 0.122 RESID 49 (A): HA 4.202 4.202 3.915 0.287 RESID 51 (I): HA 3.373 3.373 3.731 -0.358 RESID 52 (R): HA 4.070 4.070 4.355 -0.285 RESID 53 (E): HA 3.969 3.969 4.175 -0.206 RESID 54 (E): HA 4.362 4.362 4.294 0.068 RESID 55 (L): HA 4.682 4.682 4.530 0.152 RESID 57 (V): HA 4.417 4.417 4.524 -0.107 RESID 58 (D): HA 4.686 4.686 4.619 0.067 RESID 59 (L): HA 4.501 4.501 4.565 -0.064 RESID 60 (P): HA 4.412 4.412 4.464 -0.052 RESID 62 (R): HA 4.059 4.059 4.055 0.004 RESID 63 (Q): HA 4.023 4.023 4.182 -0.159 RESID 64 (L): HA 3.862 3.862 4.014 -0.152 RESID 64 (L): H 7.215 7.215 7.280 -0.065 RESID 65 (F): HA 4.368 4.368 4.358 0.010 RESID 66 (S): HA 4.372 4.372 4.440 -0.068 RESID 68 (P): HA 5.007 5.007 4.942 0.065 RESID 69 (T): HA 5.524 5.524 5.579 -0.055 RESID 70 (P): HA 3.814 3.814 4.186 -0.372 RESID 71 (A): HA 4.129 4.129 4.281 -0.152 RESID 73 (V): HA 3.567 3.567 3.736 -0.169 RESID 74 (A): HA 3.777 3.777 3.999 -0.222 RESID 75 (R): HA 4.047 4.047 4.099 -0.052 RESID 77 (L): HA 3.980 3.980 4.070 -0.090 RESID 78 (A): HA 4.169 4.169 4.006 0.163 RESID 83 (S): HA 4.319 4.319 4.435 -0.116 RESID 84 (W): HA 4.678 4.678 4.891 -0.213 RESID 87 (P): HA 4.329 4.329 4.570 -0.241 RESID 89 (F): HA 4.716 4.716 4.715 0.001 N HA C CA CB H RESID 6 (A): ----- 0.128 ----- ----- ----- ----- RESID 7 (P): ----- -0.250 ----- ----- ----- ----- RESID 8 (E): ----- -0.418 ----- ----- ----- ----- RESID 9 (S): ----- -0.021 ----- ----- ----- ----- RESID 10 (A): ----- 0.024 ----- ----- ----- ----- RESID 11 (T): ----- -0.162 ----- ----- ----- ----- RESID 12 (E): ----- -0.457 ----- ----- ----- ----- RESID 13 (K): ----- -0.180 ----- ----- ----- ----- RESID 14 (V): ----- 0.018 ----- ----- ----- ----- RESID 15 (L): ----- -0.040 ----- ----- ----- ----- RESID 17 (A): ----- 0.147 ----- ----- ----- ----- RESID 18 (L): ----- 0.187 ----- ----- ----- ----- RESID 19 (Y): ----- -0.265 ----- ----- ----- ----- RESID 20 (A): ----- -0.113 ----- ----- ----- ----- RESID 21 (E): ----- -0.143 ----- ----- ----- ----- RESID 22 (I): ----- -0.198 ----- ----- ----- ----- RESID 23 (L): ----- -0.143 ----- ----- ----- ----- RESID 25 (V): ----- 0.143 ----- ----- ----- ----- RESID 26 (E): ----- -0.185 ----- ----- ----- ----- RESID 27 (R): ----- -0.060 ----- ----- ----- ----- RESID 28 (V): ----- -0.360 ----- ----- ----- ----- RESID 30 (V): ----- -0.408 ----- ----- ----- ----- RESID 31 (D): ----- 0.243 ----- ----- ----- ----- RESID 32 (D): ----- 0.002 ----- ----- ----- ----- RESID 33 (A): ----- -0.427 ----- ----- ----- ----- RESID 34 (F): ----- 0.008 ----- ----- ----- ----- RESID 35 (H): ----- -0.347 ----- ----- ----- ----- RESID 36 (D): ----- -0.115 ----- ----- ----- ----- RESID 37 (L): ----- 0.095 ----- ----- ----- -0.413 RESID 42 (A): ----- 0.010 ----- ----- ----- ----- RESID 43 (L): ----- -0.113 ----- ----- ----- ----- RESID 44 (A): ----- -0.101 ----- ----- ----- ----- RESID 45 (M): ----- 0.089 ----- ----- ----- ----- RESID 46 (R): ----- -0.030 ----- ----- ----- ----- RESID 47 (L): ----- -0.245 ----- ----- ----- ----- RESID 48 (I): ----- 0.122 ----- ----- ----- ----- RESID 49 (A): ----- 0.287 ----- ----- ----- ----- RESID 51 (I): ----- -0.358 ----- ----- ----- ----- RESID 52 (R): ----- -0.285 ----- ----- ----- ----- RESID 53 (E): ----- -0.206 ----- ----- ----- ----- RESID 54 (E): ----- 0.068 ----- ----- ----- ----- RESID 55 (L): ----- 0.152 ----- ----- ----- ----- RESID 57 (V): ----- -0.107 ----- ----- ----- ----- RESID 58 (D): ----- 0.067 ----- ----- ----- ----- RESID 59 (L): ----- -0.064 ----- ----- ----- ----- RESID 60 (P): ----- -0.052 ----- ----- ----- ----- RESID 62 (R): ----- 0.004 ----- ----- ----- ----- RESID 63 (Q): ----- -0.159 ----- ----- ----- ----- RESID 64 (L): ----- -0.152 ----- ----- ----- -0.065 RESID 65 (F): ----- 0.010 ----- ----- ----- ----- RESID 66 (S): ----- -0.068 ----- ----- ----- ----- RESID 68 (P): ----- 0.065 ----- ----- ----- ----- RESID 69 (T): ----- -0.055 ----- ----- ----- ----- RESID 70 (P): ----- -0.372 ----- ----- ----- ----- RESID 71 (A): ----- -0.152 ----- ----- ----- ----- RESID 73 (V): ----- -0.169 ----- ----- ----- ----- RESID 74 (A): ----- -0.222 ----- ----- ----- ----- RESID 75 (R): ----- -0.052 ----- ----- ----- ----- RESID 77 (L): ----- -0.090 ----- ----- ----- ----- RESID 78 (A): ----- 0.163 ----- ----- ----- ----- RESID 83 (S): ----- -0.116 ----- ----- ----- ----- RESID 84 (W): ----- -0.213 ----- ----- ----- ----- RESID 87 (P): ----- -0.241 ----- ----- ----- ----- RESID 89 (F): ----- 0.001 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 67 Average Difference: 0.083 +/- 0.179 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: 0.296 ppm Count: 2 Average Difference: 0.239 +/- 0.246 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.483 -0.223 RESID 6 (A): HA 4.574 4.574 4.334 0.240 RESID 7 (P): HA 4.332 4.332 4.382 -0.050 RESID 8 (E): HA 4.364 4.364 4.519 -0.155 RESID 9 (S): HA 4.518 4.518 4.696 -0.178 RESID 10 (A): HA 4.109 4.109 4.152 -0.043 RESID 11 (T): HA 3.817 3.817 3.976 -0.159 RESID 12 (E): HA 3.558 3.558 4.002 -0.444 RESID 13 (K): HA 3.886 3.886 3.961 -0.075 RESID 14 (V): HA 3.778 3.778 3.731 0.047 RESID 15 (L): HA 3.971 3.971 4.014 -0.043 RESID 17 (A): HA 4.204 4.204 4.068 0.136 RESID 18 (L): HA 4.174 4.174 4.081 0.093 RESID 19 (Y): HA 3.976 3.976 4.227 -0.251 RESID 20 (A): HA 3.878 3.878 3.987 -0.109 RESID 21 (E): HA 3.984 3.984 4.147 -0.163 RESID 22 (I): HA 3.902 3.902 4.054 -0.152 RESID 23 (L): HA 4.129 4.129 4.201 -0.072 RESID 25 (V): HA 4.598 4.598 4.503 0.095 RESID 26 (E): HA 4.016 4.016 4.201 -0.185 RESID 27 (R): HA 4.471 4.471 4.513 -0.042 RESID 28 (V): HA 4.090 4.090 4.459 -0.369 RESID 30 (V): HA 3.570 3.570 3.925 -0.355 RESID 31 (D): HA 5.046 5.046 4.803 0.243 RESID 32 (D): HA 4.615 4.615 4.595 0.020 RESID 33 (A): HA 4.101 4.101 4.382 -0.281 RESID 34 (F): HA 3.973 3.973 4.012 -0.039 RESID 35 (H): HA 4.297 4.297 4.704 -0.407 RESID 36 (D): HA 4.515 4.515 4.538 -0.023 RESID 37 (L): HA 4.353 4.353 4.346 0.007 RESID 37 (L): H 7.119 7.119 7.405 -0.286 RESID 42 (A): HA 4.210 4.210 4.200 0.010 RESID 43 (L): HA 4.139 4.139 4.110 0.029 RESID 44 (A): HA 3.604 3.604 3.607 -0.003 RESID 45 (M): HA 4.171 4.171 3.991 0.180 RESID 46 (R): HA 4.177 4.177 4.180 -0.003 RESID 47 (L): HA 3.886 3.886 4.078 -0.192 RESID 48 (I): HA 3.557 3.557 3.463 0.094 RESID 49 (A): HA 4.202 4.202 3.937 0.265 RESID 51 (I): HA 3.373 3.373 3.699 -0.326 RESID 52 (R): HA 4.070 4.070 4.288 -0.218 RESID 53 (E): HA 3.969 3.969 4.154 -0.185 RESID 54 (E): HA 4.362 4.362 4.295 0.067 RESID 55 (L): HA 4.682 4.682 4.522 0.160 RESID 57 (V): HA 4.417 4.417 4.434 -0.017 RESID 58 (D): HA 4.686 4.686 4.545 0.141 RESID 59 (L): HA 4.501 4.501 4.443 0.058 RESID 60 (P): HA 4.412 4.412 4.402 0.010 RESID 62 (R): HA 4.059 4.059 4.003 0.056 RESID 63 (Q): HA 4.023 4.023 4.103 -0.080 RESID 64 (L): HA 3.862 3.862 4.049 -0.187 RESID 64 (L): H 7.215 7.215 7.179 0.036 RESID 65 (F): HA 4.368 4.368 4.305 0.063 RESID 66 (S): HA 4.372 4.372 4.468 -0.096 RESID 68 (P): HA 5.007 5.007 4.813 0.194 RESID 69 (T): HA 5.524 5.524 5.559 -0.035 RESID 70 (P): HA 3.814 3.814 4.075 -0.261 RESID 71 (A): HA 4.129 4.129 4.268 -0.139 RESID 73 (V): HA 3.567 3.567 3.794 -0.227 RESID 74 (A): HA 3.777 3.777 3.944 -0.167 RESID 75 (R): HA 4.047 4.047 3.998 0.049 RESID 77 (L): HA 3.980 3.980 4.144 -0.164 RESID 78 (A): HA 4.169 4.169 3.897 0.272 RESID 83 (S): HA 4.319 4.319 4.476 -0.157 RESID 84 (W): HA 4.678 4.678 4.252 0.426 RESID 87 (P): HA 4.329 4.329 4.638 -0.309 RESID 89 (F): HA 4.716 4.716 4.816 -0.100 N HA C CA CB H RESID 6 (A): ----- 0.240 ----- ----- ----- ----- RESID 7 (P): ----- -0.050 ----- ----- ----- ----- RESID 8 (E): ----- -0.155 ----- ----- ----- ----- RESID 9 (S): ----- -0.178 ----- ----- ----- ----- RESID 10 (A): ----- -0.043 ----- ----- ----- ----- RESID 11 (T): ----- -0.159 ----- ----- ----- ----- RESID 12 (E): ----- -0.444 ----- ----- ----- ----- RESID 13 (K): ----- -0.075 ----- ----- ----- ----- RESID 14 (V): ----- 0.047 ----- ----- ----- ----- RESID 15 (L): ----- -0.043 ----- ----- ----- ----- RESID 17 (A): ----- 0.136 ----- ----- ----- ----- RESID 18 (L): ----- 0.093 ----- ----- ----- ----- RESID 19 (Y): ----- -0.251 ----- ----- ----- ----- RESID 20 (A): ----- -0.109 ----- ----- ----- ----- RESID 21 (E): ----- -0.163 ----- ----- ----- ----- RESID 22 (I): ----- -0.152 ----- ----- ----- ----- RESID 23 (L): ----- -0.072 ----- ----- ----- ----- RESID 25 (V): ----- 0.095 ----- ----- ----- ----- RESID 26 (E): ----- -0.185 ----- ----- ----- ----- RESID 27 (R): ----- -0.042 ----- ----- ----- ----- RESID 28 (V): ----- -0.369 ----- ----- ----- ----- RESID 30 (V): ----- -0.355 ----- ----- ----- ----- RESID 31 (D): ----- 0.243 ----- ----- ----- ----- RESID 32 (D): ----- 0.020 ----- ----- ----- ----- RESID 33 (A): ----- -0.281 ----- ----- ----- ----- RESID 34 (F): ----- -0.039 ----- ----- ----- ----- RESID 35 (H): ----- -0.407 ----- ----- ----- ----- RESID 36 (D): ----- -0.023 ----- ----- ----- ----- RESID 37 (L): ----- 0.007 ----- ----- ----- -0.286 RESID 42 (A): ----- 0.010 ----- ----- ----- ----- RESID 43 (L): ----- 0.029 ----- ----- ----- ----- RESID 44 (A): ----- -0.003 ----- ----- ----- ----- RESID 45 (M): ----- 0.180 ----- ----- ----- ----- RESID 46 (R): ----- -0.003 ----- ----- ----- ----- RESID 47 (L): ----- -0.192 ----- ----- ----- ----- RESID 48 (I): ----- 0.094 ----- ----- ----- ----- RESID 49 (A): ----- 0.265 ----- ----- ----- ----- RESID 51 (I): ----- -0.326 ----- ----- ----- ----- RESID 52 (R): ----- -0.218 ----- ----- ----- ----- RESID 53 (E): ----- -0.185 ----- ----- ----- ----- RESID 54 (E): ----- 0.067 ----- ----- ----- ----- RESID 55 (L): ----- 0.160 ----- ----- ----- ----- RESID 57 (V): ----- -0.017 ----- ----- ----- ----- RESID 58 (D): ----- 0.141 ----- ----- ----- ----- RESID 59 (L): ----- 0.058 ----- ----- ----- ----- RESID 60 (P): ----- 0.010 ----- ----- ----- ----- RESID 62 (R): ----- 0.056 ----- ----- ----- ----- RESID 63 (Q): ----- -0.080 ----- ----- ----- ----- RESID 64 (L): ----- -0.187 ----- ----- ----- 0.036 RESID 65 (F): ----- 0.063 ----- ----- ----- ----- RESID 66 (S): ----- -0.096 ----- ----- ----- ----- RESID 68 (P): ----- 0.194 ----- ----- ----- ----- RESID 69 (T): ----- -0.035 ----- ----- ----- ----- RESID 70 (P): ----- -0.261 ----- ----- ----- ----- RESID 71 (A): ----- -0.139 ----- ----- ----- ----- RESID 73 (V): ----- -0.227 ----- ----- ----- ----- RESID 74 (A): ----- -0.167 ----- ----- ----- ----- RESID 75 (R): ----- 0.049 ----- ----- ----- ----- RESID 77 (L): ----- -0.164 ----- ----- ----- ----- RESID 78 (A): ----- 0.272 ----- ----- ----- ----- RESID 83 (S): ----- -0.157 ----- ----- ----- ----- RESID 84 (W): ----- 0.426 ----- ----- ----- ----- RESID 87 (P): ----- -0.309 ----- ----- ----- ----- RESID 89 (F): ----- -0.100 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 67 Average Difference: 0.050 +/- 0.181 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: 0.204 ppm Count: 2 Average Difference: 0.125 +/- 0.227 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.332 -0.072 RESID 6 (A): HA 4.574 4.574 4.399 0.175 RESID 7 (P): HA 4.332 4.332 4.449 -0.117 RESID 8 (E): HA 4.364 4.364 4.210 0.154 RESID 9 (S): HA 4.518 4.518 4.674 -0.156 RESID 10 (A): HA 4.109 4.109 4.033 0.076 RESID 11 (T): HA 3.817 3.817 4.047 -0.230 RESID 12 (E): HA 3.558 3.558 3.913 -0.355 RESID 13 (K): HA 3.886 3.886 4.037 -0.151 RESID 14 (V): HA 3.778 3.778 3.787 -0.009 RESID 15 (L): HA 3.971 3.971 4.165 -0.194 RESID 17 (A): HA 4.204 4.204 4.105 0.099 RESID 18 (L): HA 4.174 4.174 4.331 -0.157 RESID 19 (Y): HA 3.976 3.976 4.138 -0.162 RESID 20 (A): HA 3.878 3.878 3.961 -0.083 RESID 21 (E): HA 3.984 3.984 4.089 -0.105 RESID 22 (I): HA 3.902 3.902 3.995 -0.093 RESID 23 (L): HA 4.129 4.129 4.204 -0.075 RESID 25 (V): HA 4.598 4.598 4.494 0.104 RESID 26 (E): HA 4.016 4.016 4.213 -0.197 RESID 27 (R): HA 4.471 4.471 4.615 -0.144 RESID 28 (V): HA 4.090 4.090 4.354 -0.264 RESID 30 (V): HA 3.570 3.570 3.893 -0.323 RESID 31 (D): HA 5.046 5.046 4.782 0.264 RESID 32 (D): HA 4.615 4.615 4.617 -0.002 RESID 33 (A): HA 4.101 4.101 4.612 -0.511 RESID 34 (F): HA 3.973 3.973 4.046 -0.073 RESID 35 (H): HA 4.297 4.297 4.777 -0.480 RESID 36 (D): HA 4.515 4.515 4.651 -0.136 RESID 37 (L): HA 4.353 4.353 4.322 0.031 RESID 37 (L): H 7.119 7.119 7.670 -0.551 RESID 42 (A): HA 4.210 4.210 4.288 -0.078 RESID 43 (L): HA 4.139 4.139 4.166 -0.027 RESID 44 (A): HA 3.604 3.604 3.782 -0.178 RESID 45 (M): HA 4.171 4.171 4.115 0.056 RESID 46 (R): HA 4.177 4.177 4.207 -0.030 RESID 47 (L): HA 3.886 3.886 4.104 -0.218 RESID 48 (I): HA 3.557 3.557 3.464 0.093 RESID 49 (A): HA 4.202 4.202 3.937 0.265 RESID 51 (I): HA 3.373 3.373 3.745 -0.372 RESID 52 (R): HA 4.070 4.070 4.266 -0.196 RESID 53 (E): HA 3.969 3.969 4.186 -0.217 RESID 54 (E): HA 4.362 4.362 4.274 0.088 RESID 55 (L): HA 4.682 4.682 4.608 0.074 RESID 57 (V): HA 4.417 4.417 4.453 -0.036 RESID 58 (D): HA 4.686 4.686 4.547 0.139 RESID 59 (L): HA 4.501 4.501 4.382 0.119 RESID 60 (P): HA 4.412 4.412 4.389 0.023 RESID 62 (R): HA 4.059 4.059 3.908 0.151 RESID 63 (Q): HA 4.023 4.023 4.122 -0.099 RESID 64 (L): HA 3.862 3.862 4.060 -0.198 RESID 64 (L): H 7.215 7.215 7.408 -0.193 RESID 65 (F): HA 4.368 4.368 4.299 0.069 RESID 66 (S): HA 4.372 4.372 4.437 -0.065 RESID 68 (P): HA 5.007 5.007 4.863 0.144 RESID 69 (T): HA 5.524 5.524 5.368 0.156 RESID 70 (P): HA 3.814 3.814 4.113 -0.299 RESID 71 (A): HA 4.129 4.129 4.402 -0.273 RESID 73 (V): HA 3.567 3.567 3.780 -0.213 RESID 74 (A): HA 3.777 3.777 3.995 -0.218 RESID 75 (R): HA 4.047 4.047 4.080 -0.033 RESID 77 (L): HA 3.980 3.980 4.288 -0.308 RESID 78 (A): HA 4.169 4.169 3.991 0.178 RESID 83 (S): HA 4.319 4.319 4.430 -0.111 RESID 84 (W): HA 4.678 4.678 4.680 -0.002 RESID 87 (P): HA 4.329 4.329 4.521 -0.192 RESID 89 (F): HA 4.716 4.716 4.612 0.104 N HA C CA CB H RESID 6 (A): ----- 0.175 ----- ----- ----- ----- RESID 7 (P): ----- -0.117 ----- ----- ----- ----- RESID 8 (E): ----- 0.154 ----- ----- ----- ----- RESID 9 (S): ----- -0.156 ----- ----- ----- ----- RESID 10 (A): ----- 0.076 ----- ----- ----- ----- RESID 11 (T): ----- -0.230 ----- ----- ----- ----- RESID 12 (E): ----- -0.355 ----- ----- ----- ----- RESID 13 (K): ----- -0.151 ----- ----- ----- ----- RESID 14 (V): ----- -0.009 ----- ----- ----- ----- RESID 15 (L): ----- -0.194 ----- ----- ----- ----- RESID 17 (A): ----- 0.099 ----- ----- ----- ----- RESID 18 (L): ----- -0.157 ----- ----- ----- ----- RESID 19 (Y): ----- -0.162 ----- ----- ----- ----- RESID 20 (A): ----- -0.083 ----- ----- ----- ----- RESID 21 (E): ----- -0.105 ----- ----- ----- ----- RESID 22 (I): ----- -0.093 ----- ----- ----- ----- RESID 23 (L): ----- -0.075 ----- ----- ----- ----- RESID 25 (V): ----- 0.104 ----- ----- ----- ----- RESID 26 (E): ----- -0.197 ----- ----- ----- ----- RESID 27 (R): ----- -0.144 ----- ----- ----- ----- RESID 28 (V): ----- -0.264 ----- ----- ----- ----- RESID 30 (V): ----- -0.323 ----- ----- ----- ----- RESID 31 (D): ----- 0.264 ----- ----- ----- ----- RESID 32 (D): ----- -0.002 ----- ----- ----- ----- RESID 33 (A): ----- -0.511 ----- ----- ----- ----- RESID 34 (F): ----- -0.073 ----- ----- ----- ----- RESID 35 (H): ----- -0.480 ----- ----- ----- ----- RESID 36 (D): ----- -0.136 ----- ----- ----- ----- RESID 37 (L): ----- 0.031 ----- ----- ----- -0.551 RESID 42 (A): ----- -0.078 ----- ----- ----- ----- RESID 43 (L): ----- -0.027 ----- ----- ----- ----- RESID 44 (A): ----- -0.178 ----- ----- ----- ----- RESID 45 (M): ----- 0.056 ----- ----- ----- ----- RESID 46 (R): ----- -0.030 ----- ----- ----- ----- RESID 47 (L): ----- -0.218 ----- ----- ----- ----- RESID 48 (I): ----- 0.093 ----- ----- ----- ----- RESID 49 (A): ----- 0.265 ----- ----- ----- ----- RESID 51 (I): ----- -0.372 ----- ----- ----- ----- RESID 52 (R): ----- -0.196 ----- ----- ----- ----- RESID 53 (E): ----- -0.217 ----- ----- ----- ----- RESID 54 (E): ----- 0.088 ----- ----- ----- ----- RESID 55 (L): ----- 0.074 ----- ----- ----- ----- RESID 57 (V): ----- -0.036 ----- ----- ----- ----- RESID 58 (D): ----- 0.139 ----- ----- ----- ----- RESID 59 (L): ----- 0.119 ----- ----- ----- ----- RESID 60 (P): ----- 0.023 ----- ----- ----- ----- RESID 62 (R): ----- 0.151 ----- ----- ----- ----- RESID 63 (Q): ----- -0.099 ----- ----- ----- ----- RESID 64 (L): ----- -0.198 ----- ----- ----- -0.193 RESID 65 (F): ----- 0.069 ----- ----- ----- ----- RESID 66 (S): ----- -0.065 ----- ----- ----- ----- RESID 68 (P): ----- 0.144 ----- ----- ----- ----- RESID 69 (T): ----- 0.156 ----- ----- ----- ----- RESID 70 (P): ----- -0.299 ----- ----- ----- ----- RESID 71 (A): ----- -0.273 ----- ----- ----- ----- RESID 73 (V): ----- -0.213 ----- ----- ----- ----- RESID 74 (A): ----- -0.218 ----- ----- ----- ----- RESID 75 (R): ----- -0.033 ----- ----- ----- ----- RESID 77 (L): ----- -0.308 ----- ----- ----- ----- RESID 78 (A): ----- 0.178 ----- ----- ----- ----- RESID 83 (S): ----- -0.111 ----- ----- ----- ----- RESID 84 (W): ----- -0.002 ----- ----- ----- ----- RESID 87 (P): ----- -0.192 ----- ----- ----- ----- RESID 89 (F): ----- 0.104 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 67 Average Difference: 0.066 +/- 0.178 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: 0.413 ppm Count: 2 Average Difference: 0.372 +/- 0.253 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.394 -0.134 RESID 6 (A): HA 4.574 4.574 4.551 0.023 RESID 7 (P): HA 4.332 4.332 4.582 -0.250 RESID 8 (E): HA 4.364 4.364 4.399 -0.035 RESID 9 (S): HA 4.518 4.518 4.565 -0.047 RESID 10 (A): HA 4.109 4.109 4.278 -0.169 RESID 11 (T): HA 3.817 3.817 3.873 -0.056 RESID 12 (E): HA 3.558 3.558 3.999 -0.441 RESID 13 (K): HA 3.886 3.886 3.999 -0.113 RESID 14 (V): HA 3.778 3.778 3.723 0.055 RESID 15 (L): HA 3.971 3.971 4.053 -0.082 RESID 17 (A): HA 4.204 4.204 4.092 0.112 RESID 18 (L): HA 4.174 4.174 4.069 0.105 RESID 19 (Y): HA 3.976 3.976 4.206 -0.230 RESID 20 (A): HA 3.878 3.878 3.984 -0.106 RESID 21 (E): HA 3.984 3.984 4.123 -0.139 RESID 22 (I): HA 3.902 3.902 4.110 -0.208 RESID 23 (L): HA 4.129 4.129 4.190 -0.061 RESID 25 (V): HA 4.598 4.598 4.452 0.146 RESID 26 (E): HA 4.016 4.016 4.198 -0.182 RESID 27 (R): HA 4.471 4.471 4.564 -0.093 RESID 28 (V): HA 4.090 4.090 4.575 -0.485 RESID 30 (V): HA 3.570 3.570 4.029 -0.459 RESID 31 (D): HA 5.046 5.046 4.833 0.213 RESID 32 (D): HA 4.615 4.615 4.608 0.007 RESID 33 (A): HA 4.101 4.101 4.442 -0.341 RESID 34 (F): HA 3.973 3.973 3.978 -0.005 RESID 35 (H): HA 4.297 4.297 4.472 -0.175 RESID 36 (D): HA 4.515 4.515 4.548 -0.033 RESID 37 (L): HA 4.353 4.353 4.281 0.072 RESID 37 (L): H 7.119 7.119 7.435 -0.316 RESID 42 (A): HA 4.210 4.210 4.199 0.011 RESID 43 (L): HA 4.139 4.139 4.181 -0.042 RESID 44 (A): HA 3.604 3.604 3.661 -0.057 RESID 45 (M): HA 4.171 4.171 4.039 0.132 RESID 46 (R): HA 4.177 4.177 4.126 0.051 RESID 47 (L): HA 3.886 3.886 4.131 -0.245 RESID 48 (I): HA 3.557 3.557 3.478 0.079 RESID 49 (A): HA 4.202 4.202 3.956 0.246 RESID 51 (I): HA 3.373 3.373 3.613 -0.240 RESID 52 (R): HA 4.070 4.070 4.263 -0.193 RESID 53 (E): HA 3.969 3.969 4.206 -0.237 RESID 54 (E): HA 4.362 4.362 4.275 0.087 RESID 55 (L): HA 4.682 4.682 4.503 0.179 RESID 57 (V): HA 4.417 4.417 4.423 -0.006 RESID 58 (D): HA 4.686 4.686 4.557 0.129 RESID 59 (L): HA 4.501 4.501 4.599 -0.098 RESID 60 (P): HA 4.412 4.412 4.431 -0.019 RESID 62 (R): HA 4.059 4.059 3.927 0.132 RESID 63 (Q): HA 4.023 4.023 4.097 -0.074 RESID 64 (L): HA 3.862 3.862 4.068 -0.206 RESID 64 (L): H 7.215 7.215 7.261 -0.046 RESID 65 (F): HA 4.368 4.368 4.414 -0.046 RESID 66 (S): HA 4.372 4.372 4.452 -0.080 RESID 68 (P): HA 5.007 5.007 4.934 0.073 RESID 69 (T): HA 5.524 5.524 5.556 -0.032 RESID 70 (P): HA 3.814 3.814 4.146 -0.332 RESID 71 (A): HA 4.129 4.129 4.209 -0.080 RESID 73 (V): HA 3.567 3.567 3.560 0.007 RESID 74 (A): HA 3.777 3.777 3.930 -0.153 RESID 75 (R): HA 4.047 4.047 4.042 0.005 RESID 77 (L): HA 3.980 3.980 4.389 -0.409 RESID 78 (A): HA 4.169 4.169 4.055 0.114 RESID 83 (S): HA 4.319 4.319 4.170 0.149 RESID 84 (W): HA 4.678 4.678 4.814 -0.136 RESID 87 (P): HA 4.329 4.329 4.530 -0.201 RESID 89 (F): HA 4.716 4.716 4.487 0.229 N HA C CA CB H RESID 6 (A): ----- 0.023 ----- ----- ----- ----- RESID 7 (P): ----- -0.250 ----- ----- ----- ----- RESID 8 (E): ----- -0.035 ----- ----- ----- ----- RESID 9 (S): ----- -0.047 ----- ----- ----- ----- RESID 10 (A): ----- -0.169 ----- ----- ----- ----- RESID 11 (T): ----- -0.056 ----- ----- ----- ----- RESID 12 (E): ----- -0.441 ----- ----- ----- ----- RESID 13 (K): ----- -0.113 ----- ----- ----- ----- RESID 14 (V): ----- 0.055 ----- ----- ----- ----- RESID 15 (L): ----- -0.082 ----- ----- ----- ----- RESID 17 (A): ----- 0.112 ----- ----- ----- ----- RESID 18 (L): ----- 0.105 ----- ----- ----- ----- RESID 19 (Y): ----- -0.230 ----- ----- ----- ----- RESID 20 (A): ----- -0.106 ----- ----- ----- ----- RESID 21 (E): ----- -0.139 ----- ----- ----- ----- RESID 22 (I): ----- -0.208 ----- ----- ----- ----- RESID 23 (L): ----- -0.061 ----- ----- ----- ----- RESID 25 (V): ----- 0.146 ----- ----- ----- ----- RESID 26 (E): ----- -0.182 ----- ----- ----- ----- RESID 27 (R): ----- -0.093 ----- ----- ----- ----- RESID 28 (V): ----- -0.485 ----- ----- ----- ----- RESID 30 (V): ----- -0.459 ----- ----- ----- ----- RESID 31 (D): ----- 0.213 ----- ----- ----- ----- RESID 32 (D): ----- 0.007 ----- ----- ----- ----- RESID 33 (A): ----- -0.341 ----- ----- ----- ----- RESID 34 (F): ----- -0.005 ----- ----- ----- ----- RESID 35 (H): ----- -0.175 ----- ----- ----- ----- RESID 36 (D): ----- -0.033 ----- ----- ----- ----- RESID 37 (L): ----- 0.072 ----- ----- ----- -0.316 RESID 42 (A): ----- 0.011 ----- ----- ----- ----- RESID 43 (L): ----- -0.042 ----- ----- ----- ----- RESID 44 (A): ----- -0.057 ----- ----- ----- ----- RESID 45 (M): ----- 0.132 ----- ----- ----- ----- RESID 46 (R): ----- 0.051 ----- ----- ----- ----- RESID 47 (L): ----- -0.245 ----- ----- ----- ----- RESID 48 (I): ----- 0.079 ----- ----- ----- ----- RESID 49 (A): ----- 0.246 ----- ----- ----- ----- RESID 51 (I): ----- -0.240 ----- ----- ----- ----- RESID 52 (R): ----- -0.193 ----- ----- ----- ----- RESID 53 (E): ----- -0.237 ----- ----- ----- ----- RESID 54 (E): ----- 0.087 ----- ----- ----- ----- RESID 55 (L): ----- 0.179 ----- ----- ----- ----- RESID 57 (V): ----- -0.006 ----- ----- ----- ----- RESID 58 (D): ----- 0.129 ----- ----- ----- ----- RESID 59 (L): ----- -0.098 ----- ----- ----- ----- RESID 60 (P): ----- -0.019 ----- ----- ----- ----- RESID 62 (R): ----- 0.132 ----- ----- ----- ----- RESID 63 (Q): ----- -0.074 ----- ----- ----- ----- RESID 64 (L): ----- -0.206 ----- ----- ----- -0.046 RESID 65 (F): ----- -0.046 ----- ----- ----- ----- RESID 66 (S): ----- -0.080 ----- ----- ----- ----- RESID 68 (P): ----- 0.073 ----- ----- ----- ----- RESID 69 (T): ----- -0.032 ----- ----- ----- ----- RESID 70 (P): ----- -0.332 ----- ----- ----- ----- RESID 71 (A): ----- -0.080 ----- ----- ----- ----- RESID 73 (V): ----- 0.007 ----- ----- ----- ----- RESID 74 (A): ----- -0.153 ----- ----- ----- ----- RESID 75 (R): ----- 0.005 ----- ----- ----- ----- RESID 77 (L): ----- -0.409 ----- ----- ----- ----- RESID 78 (A): ----- 0.114 ----- ----- ----- ----- RESID 83 (S): ----- 0.149 ----- ----- ----- ----- RESID 84 (W): ----- -0.136 ----- ----- ----- ----- RESID 87 (P): ----- -0.201 ----- ----- ----- ----- RESID 89 (F): ----- 0.229 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 67 Average Difference: 0.059 +/- 0.172 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: 0.226 ppm Count: 2 Average Difference: 0.181 +/- 0.191 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.370 -0.110 RESID 6 (A): HA 4.574 4.574 4.433 0.141 RESID 7 (P): HA 4.332 4.332 4.486 -0.154 RESID 8 (E): HA 4.364 4.364 4.287 0.077 RESID 9 (S): HA 4.518 4.518 4.571 -0.053 RESID 10 (A): HA 4.109 4.109 4.087 0.022 RESID 11 (T): HA 3.817 3.817 4.109 -0.292 RESID 12 (E): HA 3.558 3.558 3.947 -0.389 RESID 13 (K): HA 3.886 3.886 4.246 -0.360 RESID 14 (V): HA 3.778 3.778 3.785 -0.007 RESID 15 (L): HA 3.971 3.971 3.987 -0.016 RESID 17 (A): HA 4.204 4.204 4.100 0.104 RESID 18 (L): HA 4.174 4.174 4.094 0.080 RESID 19 (Y): HA 3.976 3.976 4.193 -0.217 RESID 20 (A): HA 3.878 3.878 3.958 -0.080 RESID 21 (E): HA 3.984 3.984 4.113 -0.129 RESID 22 (I): HA 3.902 3.902 4.048 -0.146 RESID 23 (L): HA 4.129 4.129 4.092 0.037 RESID 25 (V): HA 4.598 4.598 4.496 0.102 RESID 26 (E): HA 4.016 4.016 4.210 -0.194 RESID 27 (R): HA 4.471 4.471 4.549 -0.078 RESID 28 (V): HA 4.090 4.090 4.543 -0.453 RESID 30 (V): HA 3.570 3.570 3.869 -0.299 RESID 31 (D): HA 5.046 5.046 4.793 0.253 RESID 32 (D): HA 4.615 4.615 4.694 -0.079 RESID 33 (A): HA 4.101 4.101 4.622 -0.521 RESID 34 (F): HA 3.973 3.973 4.017 -0.044 RESID 35 (H): HA 4.297 4.297 4.667 -0.370 RESID 36 (D): HA 4.515 4.515 4.525 -0.010 RESID 37 (L): HA 4.353 4.353 4.277 0.076 RESID 37 (L): H 7.119 7.119 7.487 -0.368 RESID 42 (A): HA 4.210 4.210 4.264 -0.054 RESID 43 (L): HA 4.139 4.139 4.173 -0.034 RESID 44 (A): HA 3.604 3.604 3.833 -0.230 RESID 45 (M): HA 4.171 4.171 4.157 0.014 RESID 46 (R): HA 4.177 4.177 4.182 -0.005 RESID 47 (L): HA 3.886 3.886 4.071 -0.185 RESID 48 (I): HA 3.557 3.557 3.469 0.088 RESID 49 (A): HA 4.202 4.202 3.997 0.205 RESID 51 (I): HA 3.373 3.373 3.720 -0.347 RESID 52 (R): HA 4.070 4.070 4.254 -0.184 RESID 53 (E): HA 3.969 3.969 4.210 -0.241 RESID 54 (E): HA 4.362 4.362 4.304 0.058 RESID 55 (L): HA 4.682 4.682 4.530 0.152 RESID 57 (V): HA 4.417 4.417 4.403 0.014 RESID 58 (D): HA 4.686 4.686 4.531 0.155 RESID 59 (L): HA 4.501 4.501 4.437 0.064 RESID 60 (P): HA 4.412 4.412 4.446 -0.034 RESID 62 (R): HA 4.059 4.059 3.935 0.124 RESID 63 (Q): HA 4.023 4.023 4.168 -0.145 RESID 64 (L): HA 3.862 3.862 4.025 -0.163 RESID 64 (L): H 7.215 7.215 7.315 -0.100 RESID 65 (F): HA 4.368 4.368 4.359 0.009 RESID 66 (S): HA 4.372 4.372 4.252 0.120 RESID 68 (P): HA 5.007 5.007 4.990 0.017 RESID 69 (T): HA 5.524 5.524 5.579 -0.055 RESID 70 (P): HA 3.814 3.814 4.068 -0.254 RESID 71 (A): HA 4.129 4.129 4.242 -0.113 RESID 73 (V): HA 3.567 3.567 3.742 -0.175 RESID 74 (A): HA 3.777 3.777 3.977 -0.200 RESID 75 (R): HA 4.047 4.047 4.074 -0.027 RESID 77 (L): HA 3.980 3.980 4.257 -0.277 RESID 78 (A): HA 4.169 4.169 3.982 0.187 RESID 83 (S): HA 4.319 4.319 4.447 -0.128 RESID 84 (W): HA 4.678 4.678 4.255 0.423 RESID 87 (P): HA 4.329 4.329 4.610 -0.281 RESID 89 (F): HA 4.716 4.716 4.524 0.192 N HA C CA CB H RESID 6 (A): ----- 0.141 ----- ----- ----- ----- RESID 7 (P): ----- -0.154 ----- ----- ----- ----- RESID 8 (E): ----- 0.077 ----- ----- ----- ----- RESID 9 (S): ----- -0.053 ----- ----- ----- ----- RESID 10 (A): ----- 0.022 ----- ----- ----- ----- RESID 11 (T): ----- -0.292 ----- ----- ----- ----- RESID 12 (E): ----- -0.389 ----- ----- ----- ----- RESID 13 (K): ----- -0.360 ----- ----- ----- ----- RESID 14 (V): ----- -0.007 ----- ----- ----- ----- RESID 15 (L): ----- -0.016 ----- ----- ----- ----- RESID 17 (A): ----- 0.104 ----- ----- ----- ----- RESID 18 (L): ----- 0.080 ----- ----- ----- ----- RESID 19 (Y): ----- -0.217 ----- ----- ----- ----- RESID 20 (A): ----- -0.080 ----- ----- ----- ----- RESID 21 (E): ----- -0.129 ----- ----- ----- ----- RESID 22 (I): ----- -0.146 ----- ----- ----- ----- RESID 23 (L): ----- 0.037 ----- ----- ----- ----- RESID 25 (V): ----- 0.102 ----- ----- ----- ----- RESID 26 (E): ----- -0.194 ----- ----- ----- ----- RESID 27 (R): ----- -0.078 ----- ----- ----- ----- RESID 28 (V): ----- -0.453 ----- ----- ----- ----- RESID 30 (V): ----- -0.299 ----- ----- ----- ----- RESID 31 (D): ----- 0.253 ----- ----- ----- ----- RESID 32 (D): ----- -0.079 ----- ----- ----- ----- RESID 33 (A): ----- -0.521 ----- ----- ----- ----- RESID 34 (F): ----- -0.044 ----- ----- ----- ----- RESID 35 (H): ----- -0.370 ----- ----- ----- ----- RESID 36 (D): ----- -0.010 ----- ----- ----- ----- RESID 37 (L): ----- 0.076 ----- ----- ----- -0.368 RESID 42 (A): ----- -0.054 ----- ----- ----- ----- RESID 43 (L): ----- -0.034 ----- ----- ----- ----- RESID 44 (A): ----- -0.230 ----- ----- ----- ----- RESID 45 (M): ----- 0.014 ----- ----- ----- ----- RESID 46 (R): ----- -0.005 ----- ----- ----- ----- RESID 47 (L): ----- -0.185 ----- ----- ----- ----- RESID 48 (I): ----- 0.088 ----- ----- ----- ----- RESID 49 (A): ----- 0.205 ----- ----- ----- ----- RESID 51 (I): ----- -0.347 ----- ----- ----- ----- RESID 52 (R): ----- -0.184 ----- ----- ----- ----- RESID 53 (E): ----- -0.241 ----- ----- ----- ----- RESID 54 (E): ----- 0.058 ----- ----- ----- ----- RESID 55 (L): ----- 0.152 ----- ----- ----- ----- RESID 57 (V): ----- 0.014 ----- ----- ----- ----- RESID 58 (D): ----- 0.155 ----- ----- ----- ----- RESID 59 (L): ----- 0.064 ----- ----- ----- ----- RESID 60 (P): ----- -0.034 ----- ----- ----- ----- RESID 62 (R): ----- 0.124 ----- ----- ----- ----- RESID 63 (Q): ----- -0.145 ----- ----- ----- ----- RESID 64 (L): ----- -0.163 ----- ----- ----- -0.100 RESID 65 (F): ----- 0.009 ----- ----- ----- ----- RESID 66 (S): ----- 0.120 ----- ----- ----- ----- RESID 68 (P): ----- 0.017 ----- ----- ----- ----- RESID 69 (T): ----- -0.055 ----- ----- ----- ----- RESID 70 (P): ----- -0.254 ----- ----- ----- ----- RESID 71 (A): ----- -0.113 ----- ----- ----- ----- RESID 73 (V): ----- -0.175 ----- ----- ----- ----- RESID 74 (A): ----- -0.200 ----- ----- ----- ----- RESID 75 (R): ----- -0.027 ----- ----- ----- ----- RESID 77 (L): ----- -0.277 ----- ----- ----- ----- RESID 78 (A): ----- 0.187 ----- ----- ----- ----- RESID 83 (S): ----- -0.128 ----- ----- ----- ----- RESID 84 (W): ----- 0.423 ----- ----- ----- ----- RESID 87 (P): ----- -0.281 ----- ----- ----- ----- RESID 89 (F): ----- 0.192 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 67 Average Difference: 0.059 +/- 0.188 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: 0.270 ppm Count: 2 Average Difference: 0.234 +/- 0.189 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.462 -0.202 RESID 6 (A): HA 4.574 4.574 4.630 -0.056 RESID 7 (P): HA 4.332 4.332 4.530 -0.198 RESID 8 (E): HA 4.364 4.364 4.418 -0.054 RESID 9 (S): HA 4.518 4.518 4.583 -0.065 RESID 10 (A): HA 4.109 4.109 4.124 -0.015 RESID 11 (T): HA 3.817 3.817 3.975 -0.158 RESID 12 (E): HA 3.558 3.558 4.016 -0.458 RESID 13 (K): HA 3.886 3.886 3.963 -0.077 RESID 14 (V): HA 3.778 3.778 3.748 0.030 RESID 15 (L): HA 3.971 3.971 3.999 -0.028 RESID 17 (A): HA 4.204 4.204 4.122 0.082 RESID 18 (L): HA 4.174 4.174 3.999 0.175 RESID 19 (Y): HA 3.976 3.976 4.220 -0.244 RESID 20 (A): HA 3.878 3.878 4.004 -0.126 RESID 21 (E): HA 3.984 3.984 4.152 -0.168 RESID 22 (I): HA 3.902 3.902 4.040 -0.138 RESID 23 (L): HA 4.129 4.129 4.156 -0.027 RESID 25 (V): HA 4.598 4.598 4.428 0.170 RESID 26 (E): HA 4.016 4.016 4.185 -0.169 RESID 27 (R): HA 4.471 4.471 4.503 -0.032 RESID 28 (V): HA 4.090 4.090 4.497 -0.407 RESID 30 (V): HA 3.570 3.570 4.001 -0.431 RESID 31 (D): HA 5.046 5.046 4.855 0.191 RESID 32 (D): HA 4.615 4.615 4.682 -0.067 RESID 33 (A): HA 4.101 4.101 4.507 -0.406 RESID 34 (F): HA 3.973 3.973 3.967 0.006 RESID 35 (H): HA 4.297 4.297 4.393 -0.096 RESID 36 (D): HA 4.515 4.515 4.623 -0.108 RESID 37 (L): HA 4.353 4.353 4.259 0.094 RESID 37 (L): H 7.119 7.119 7.566 -0.447 RESID 42 (A): HA 4.210 4.210 4.242 -0.032 RESID 43 (L): HA 4.139 4.139 4.141 -0.002 RESID 44 (A): HA 3.604 3.604 3.697 -0.093 RESID 45 (M): HA 4.171 4.171 4.080 0.091 RESID 46 (R): HA 4.177 4.177 4.064 0.113 RESID 47 (L): HA 3.886 3.886 4.080 -0.194 RESID 48 (I): HA 3.557 3.557 3.480 0.077 RESID 49 (A): HA 4.202 4.202 3.958 0.244 RESID 51 (I): HA 3.373 3.373 3.745 -0.372 RESID 52 (R): HA 4.070 4.070 4.303 -0.233 RESID 53 (E): HA 3.969 3.969 4.153 -0.184 RESID 54 (E): HA 4.362 4.362 4.272 0.090 RESID 55 (L): HA 4.682 4.682 4.566 0.116 RESID 57 (V): HA 4.417 4.417 4.587 -0.170 RESID 58 (D): HA 4.686 4.686 4.684 0.002 RESID 59 (L): HA 4.501 4.501 4.566 -0.065 RESID 60 (P): HA 4.412 4.412 4.427 -0.015 RESID 62 (R): HA 4.059 4.059 3.896 0.163 RESID 63 (Q): HA 4.023 4.023 4.129 -0.106 RESID 64 (L): HA 3.862 3.862 3.984 -0.122 RESID 64 (L): H 7.215 7.215 7.204 0.011 RESID 65 (F): HA 4.368 4.368 4.318 0.050 RESID 66 (S): HA 4.372 4.372 4.444 -0.072 RESID 68 (P): HA 5.007 5.007 4.762 0.245 RESID 69 (T): HA 5.524 5.524 5.627 -0.103 RESID 70 (P): HA 3.814 3.814 4.151 -0.337 RESID 71 (A): HA 4.129 4.129 4.215 -0.086 RESID 73 (V): HA 3.567 3.567 3.669 -0.102 RESID 74 (A): HA 3.777 3.777 3.957 -0.180 RESID 75 (R): HA 4.047 4.047 4.071 -0.024 RESID 77 (L): HA 3.980 3.980 4.323 -0.343 RESID 78 (A): HA 4.169 4.169 4.105 0.064 RESID 83 (S): HA 4.319 4.319 4.490 -0.171 RESID 84 (W): HA 4.678 4.678 4.615 0.063 RESID 87 (P): HA 4.329 4.329 4.459 -0.130 RESID 89 (F): HA 4.716 4.716 4.594 0.122 N HA C CA CB H RESID 6 (A): ----- -0.056 ----- ----- ----- ----- RESID 7 (P): ----- -0.198 ----- ----- ----- ----- RESID 8 (E): ----- -0.054 ----- ----- ----- ----- RESID 9 (S): ----- -0.065 ----- ----- ----- ----- RESID 10 (A): ----- -0.015 ----- ----- ----- ----- RESID 11 (T): ----- -0.158 ----- ----- ----- ----- RESID 12 (E): ----- -0.458 ----- ----- ----- ----- RESID 13 (K): ----- -0.077 ----- ----- ----- ----- RESID 14 (V): ----- 0.030 ----- ----- ----- ----- RESID 15 (L): ----- -0.028 ----- ----- ----- ----- RESID 17 (A): ----- 0.082 ----- ----- ----- ----- RESID 18 (L): ----- 0.175 ----- ----- ----- ----- RESID 19 (Y): ----- -0.244 ----- ----- ----- ----- RESID 20 (A): ----- -0.126 ----- ----- ----- ----- RESID 21 (E): ----- -0.168 ----- ----- ----- ----- RESID 22 (I): ----- -0.138 ----- ----- ----- ----- RESID 23 (L): ----- -0.027 ----- ----- ----- ----- RESID 25 (V): ----- 0.170 ----- ----- ----- ----- RESID 26 (E): ----- -0.169 ----- ----- ----- ----- RESID 27 (R): ----- -0.032 ----- ----- ----- ----- RESID 28 (V): ----- -0.407 ----- ----- ----- ----- RESID 30 (V): ----- -0.431 ----- ----- ----- ----- RESID 31 (D): ----- 0.191 ----- ----- ----- ----- RESID 32 (D): ----- -0.067 ----- ----- ----- ----- RESID 33 (A): ----- -0.406 ----- ----- ----- ----- RESID 34 (F): ----- 0.006 ----- ----- ----- ----- RESID 35 (H): ----- -0.096 ----- ----- ----- ----- RESID 36 (D): ----- -0.108 ----- ----- ----- ----- RESID 37 (L): ----- 0.094 ----- ----- ----- -0.447 RESID 42 (A): ----- -0.032 ----- ----- ----- ----- RESID 43 (L): ----- -0.002 ----- ----- ----- ----- RESID 44 (A): ----- -0.093 ----- ----- ----- ----- RESID 45 (M): ----- 0.091 ----- ----- ----- ----- RESID 46 (R): ----- 0.113 ----- ----- ----- ----- RESID 47 (L): ----- -0.194 ----- ----- ----- ----- RESID 48 (I): ----- 0.077 ----- ----- ----- ----- RESID 49 (A): ----- 0.244 ----- ----- ----- ----- RESID 51 (I): ----- -0.372 ----- ----- ----- ----- RESID 52 (R): ----- -0.233 ----- ----- ----- ----- RESID 53 (E): ----- -0.184 ----- ----- ----- ----- RESID 54 (E): ----- 0.090 ----- ----- ----- ----- RESID 55 (L): ----- 0.116 ----- ----- ----- ----- RESID 57 (V): ----- -0.170 ----- ----- ----- ----- RESID 58 (D): ----- 0.002 ----- ----- ----- ----- RESID 59 (L): ----- -0.065 ----- ----- ----- ----- RESID 60 (P): ----- -0.015 ----- ----- ----- ----- RESID 62 (R): ----- 0.163 ----- ----- ----- ----- RESID 63 (Q): ----- -0.106 ----- ----- ----- ----- RESID 64 (L): ----- -0.122 ----- ----- ----- 0.011 RESID 65 (F): ----- 0.050 ----- ----- ----- ----- RESID 66 (S): ----- -0.072 ----- ----- ----- ----- RESID 68 (P): ----- 0.245 ----- ----- ----- ----- RESID 69 (T): ----- -0.103 ----- ----- ----- ----- RESID 70 (P): ----- -0.337 ----- ----- ----- ----- RESID 71 (A): ----- -0.086 ----- ----- ----- ----- RESID 73 (V): ----- -0.102 ----- ----- ----- ----- RESID 74 (A): ----- -0.180 ----- ----- ----- ----- RESID 75 (R): ----- -0.024 ----- ----- ----- ----- RESID 77 (L): ----- -0.343 ----- ----- ----- ----- RESID 78 (A): ----- 0.064 ----- ----- ----- ----- RESID 83 (S): ----- -0.171 ----- ----- ----- ----- RESID 84 (W): ----- 0.063 ----- ----- ----- ----- RESID 87 (P): ----- -0.130 ----- ----- ----- ----- RESID 89 (F): ----- 0.122 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 67 Average Difference: 0.063 +/- 0.169 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: 0.316 ppm Count: 2 Average Difference: 0.218 +/- 0.324 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.419 -0.159 RESID 6 (A): HA 4.574 4.574 4.398 0.176 RESID 7 (P): HA 4.332 4.332 4.422 -0.090 RESID 8 (E): HA 4.364 4.364 4.539 -0.175 RESID 9 (S): HA 4.518 4.518 4.742 -0.224 RESID 10 (A): HA 4.109 4.109 4.136 -0.027 RESID 11 (T): HA 3.817 3.817 3.964 -0.147 RESID 12 (E): HA 3.558 3.558 3.957 -0.399 RESID 13 (K): HA 3.886 3.886 4.041 -0.155 RESID 14 (V): HA 3.778 3.778 3.822 -0.044 RESID 15 (L): HA 3.971 3.971 4.181 -0.210 RESID 17 (A): HA 4.204 4.204 4.082 0.122 RESID 18 (L): HA 4.174 4.174 4.082 0.092 RESID 19 (Y): HA 3.976 3.976 4.148 -0.172 RESID 20 (A): HA 3.878 3.878 3.989 -0.111 RESID 21 (E): HA 3.984 3.984 4.150 -0.166 RESID 22 (I): HA 3.902 3.902 4.048 -0.146 RESID 23 (L): HA 4.129 4.129 4.230 -0.101 RESID 25 (V): HA 4.598 4.598 4.515 0.083 RESID 26 (E): HA 4.016 4.016 4.161 -0.145 RESID 27 (R): HA 4.471 4.471 4.613 -0.142 RESID 28 (V): HA 4.090 4.090 4.531 -0.441 RESID 30 (V): HA 3.570 3.570 3.879 -0.309 RESID 31 (D): HA 5.046 5.046 4.822 0.224 RESID 32 (D): HA 4.615 4.615 4.585 0.030 RESID 33 (A): HA 4.101 4.101 4.578 -0.477 RESID 34 (F): HA 3.973 3.973 4.059 -0.086 RESID 35 (H): HA 4.297 4.297 4.715 -0.418 RESID 36 (D): HA 4.515 4.515 4.546 -0.031 RESID 37 (L): HA 4.353 4.353 4.233 0.120 RESID 37 (L): H 7.119 7.119 7.652 -0.532 RESID 42 (A): HA 4.210 4.210 4.251 -0.041 RESID 43 (L): HA 4.139 4.139 4.202 -0.063 RESID 44 (A): HA 3.604 3.604 3.789 -0.185 RESID 45 (M): HA 4.171 4.171 4.022 0.149 RESID 46 (R): HA 4.177 4.177 4.164 0.013 RESID 47 (L): HA 3.886 3.886 4.090 -0.204 RESID 48 (I): HA 3.557 3.557 3.463 0.094 RESID 49 (A): HA 4.202 4.202 3.939 0.263 RESID 51 (I): HA 3.373 3.373 3.676 -0.303 RESID 52 (R): HA 4.070 4.070 4.236 -0.166 RESID 53 (E): HA 3.969 3.969 4.135 -0.166 RESID 54 (E): HA 4.362 4.362 4.275 0.087 RESID 55 (L): HA 4.682 4.682 4.619 0.063 RESID 57 (V): HA 4.417 4.417 4.456 -0.039 RESID 58 (D): HA 4.686 4.686 4.552 0.134 RESID 59 (L): HA 4.501 4.501 4.383 0.118 RESID 60 (P): HA 4.412 4.412 4.419 -0.007 RESID 62 (R): HA 4.059 4.059 3.910 0.149 RESID 63 (Q): HA 4.023 4.023 4.111 -0.088 RESID 64 (L): HA 3.862 3.862 3.964 -0.102 RESID 64 (L): H 7.215 7.215 7.377 -0.162 RESID 65 (F): HA 4.368 4.368 4.342 0.026 RESID 66 (S): HA 4.372 4.372 4.364 0.008 RESID 68 (P): HA 5.007 5.007 5.021 -0.014 RESID 69 (T): HA 5.524 5.524 5.512 0.012 RESID 70 (P): HA 3.814 3.814 4.047 -0.233 RESID 71 (A): HA 4.129 4.129 4.190 -0.061 RESID 73 (V): HA 3.567 3.567 3.623 -0.056 RESID 74 (A): HA 3.777 3.777 3.987 -0.210 RESID 75 (R): HA 4.047 4.047 4.046 0.001 RESID 77 (L): HA 3.980 3.980 4.160 -0.180 RESID 78 (A): HA 4.169 4.169 3.973 0.196 RESID 83 (S): HA 4.319 4.319 4.339 -0.020 RESID 84 (W): HA 4.678 4.678 4.848 -0.170 RESID 87 (P): HA 4.329 4.329 4.605 -0.276 RESID 89 (F): HA 4.716 4.716 5.053 -0.337 N HA C CA CB H RESID 6 (A): ----- 0.176 ----- ----- ----- ----- RESID 7 (P): ----- -0.090 ----- ----- ----- ----- RESID 8 (E): ----- -0.175 ----- ----- ----- ----- RESID 9 (S): ----- -0.224 ----- ----- ----- ----- RESID 10 (A): ----- -0.027 ----- ----- ----- ----- RESID 11 (T): ----- -0.147 ----- ----- ----- ----- RESID 12 (E): ----- -0.399 ----- ----- ----- ----- RESID 13 (K): ----- -0.155 ----- ----- ----- ----- RESID 14 (V): ----- -0.044 ----- ----- ----- ----- RESID 15 (L): ----- -0.210 ----- ----- ----- ----- RESID 17 (A): ----- 0.122 ----- ----- ----- ----- RESID 18 (L): ----- 0.092 ----- ----- ----- ----- RESID 19 (Y): ----- -0.172 ----- ----- ----- ----- RESID 20 (A): ----- -0.111 ----- ----- ----- ----- RESID 21 (E): ----- -0.166 ----- ----- ----- ----- RESID 22 (I): ----- -0.146 ----- ----- ----- ----- RESID 23 (L): ----- -0.101 ----- ----- ----- ----- RESID 25 (V): ----- 0.083 ----- ----- ----- ----- RESID 26 (E): ----- -0.145 ----- ----- ----- ----- RESID 27 (R): ----- -0.142 ----- ----- ----- ----- RESID 28 (V): ----- -0.441 ----- ----- ----- ----- RESID 30 (V): ----- -0.309 ----- ----- ----- ----- RESID 31 (D): ----- 0.224 ----- ----- ----- ----- RESID 32 (D): ----- 0.030 ----- ----- ----- ----- RESID 33 (A): ----- -0.477 ----- ----- ----- ----- RESID 34 (F): ----- -0.086 ----- ----- ----- ----- RESID 35 (H): ----- -0.418 ----- ----- ----- ----- RESID 36 (D): ----- -0.031 ----- ----- ----- ----- RESID 37 (L): ----- 0.120 ----- ----- ----- -0.532 RESID 42 (A): ----- -0.041 ----- ----- ----- ----- RESID 43 (L): ----- -0.063 ----- ----- ----- ----- RESID 44 (A): ----- -0.185 ----- ----- ----- ----- RESID 45 (M): ----- 0.149 ----- ----- ----- ----- RESID 46 (R): ----- 0.013 ----- ----- ----- ----- RESID 47 (L): ----- -0.204 ----- ----- ----- ----- RESID 48 (I): ----- 0.094 ----- ----- ----- ----- RESID 49 (A): ----- 0.263 ----- ----- ----- ----- RESID 51 (I): ----- -0.303 ----- ----- ----- ----- RESID 52 (R): ----- -0.166 ----- ----- ----- ----- RESID 53 (E): ----- -0.166 ----- ----- ----- ----- RESID 54 (E): ----- 0.087 ----- ----- ----- ----- RESID 55 (L): ----- 0.063 ----- ----- ----- ----- RESID 57 (V): ----- -0.039 ----- ----- ----- ----- RESID 58 (D): ----- 0.134 ----- ----- ----- ----- RESID 59 (L): ----- 0.118 ----- ----- ----- ----- RESID 60 (P): ----- -0.007 ----- ----- ----- ----- RESID 62 (R): ----- 0.149 ----- ----- ----- ----- RESID 63 (Q): ----- -0.088 ----- ----- ----- ----- RESID 64 (L): ----- -0.102 ----- ----- ----- -0.162 RESID 65 (F): ----- 0.026 ----- ----- ----- ----- RESID 66 (S): ----- 0.008 ----- ----- ----- ----- RESID 68 (P): ----- -0.014 ----- ----- ----- ----- RESID 69 (T): ----- 0.012 ----- ----- ----- ----- RESID 70 (P): ----- -0.233 ----- ----- ----- ----- RESID 71 (A): ----- -0.061 ----- ----- ----- ----- RESID 73 (V): ----- -0.056 ----- ----- ----- ----- RESID 74 (A): ----- -0.210 ----- ----- ----- ----- RESID 75 (R): ----- 0.001 ----- ----- ----- ----- RESID 77 (L): ----- -0.180 ----- ----- ----- ----- RESID 78 (A): ----- 0.196 ----- ----- ----- ----- RESID 83 (S): ----- -0.020 ----- ----- ----- ----- RESID 84 (W): ----- -0.170 ----- ----- ----- ----- RESID 87 (P): ----- -0.276 ----- ----- ----- ----- RESID 89 (F): ----- -0.337 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 67 Average Difference: 0.070 +/- 0.169 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: 0.394 ppm Count: 2 Average Difference: 0.347 +/- 0.262 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.462 -0.202 RESID 6 (A): HA 4.574 4.574 4.573 0.001 RESID 7 (P): HA 4.332 4.332 4.493 -0.161 RESID 8 (E): HA 4.364 4.364 4.317 0.047 RESID 9 (S): HA 4.518 4.518 4.590 -0.072 RESID 10 (A): HA 4.109 4.109 4.039 0.070 RESID 11 (T): HA 3.817 3.817 3.983 -0.166 RESID 12 (E): HA 3.558 3.558 3.952 -0.394 RESID 13 (K): HA 3.886 3.886 4.038 -0.152 RESID 14 (V): HA 3.778 3.778 3.775 0.003 RESID 15 (L): HA 3.971 3.971 4.035 -0.064 RESID 17 (A): HA 4.204 4.204 4.053 0.151 RESID 18 (L): HA 4.174 4.174 3.988 0.186 RESID 19 (Y): HA 3.976 3.976 4.281 -0.305 RESID 20 (A): HA 3.878 3.878 3.953 -0.075 RESID 21 (E): HA 3.984 3.984 4.043 -0.059 RESID 22 (I): HA 3.902 3.902 3.940 -0.038 RESID 23 (L): HA 4.129 4.129 4.207 -0.078 RESID 25 (V): HA 4.598 4.598 4.433 0.165 RESID 26 (E): HA 4.016 4.016 4.181 -0.165 RESID 27 (R): HA 4.471 4.471 4.582 -0.111 RESID 28 (V): HA 4.090 4.090 4.544 -0.454 RESID 30 (V): HA 3.570 3.570 3.952 -0.382 RESID 31 (D): HA 5.046 5.046 4.831 0.215 RESID 32 (D): HA 4.615 4.615 4.653 -0.038 RESID 33 (A): HA 4.101 4.101 4.526 -0.425 RESID 34 (F): HA 3.973 3.973 3.974 -0.001 RESID 35 (H): HA 4.297 4.297 4.556 -0.259 RESID 36 (D): HA 4.515 4.515 4.526 -0.011 RESID 37 (L): HA 4.353 4.353 4.240 0.113 RESID 37 (L): H 7.119 7.119 7.681 -0.562 RESID 42 (A): HA 4.210 4.210 4.208 0.002 RESID 43 (L): HA 4.139 4.139 4.199 -0.060 RESID 44 (A): HA 3.604 3.604 3.732 -0.128 RESID 45 (M): HA 4.171 4.171 4.143 0.028 RESID 46 (R): HA 4.177 4.177 4.180 -0.003 RESID 47 (L): HA 3.886 3.886 4.154 -0.268 RESID 48 (I): HA 3.557 3.557 3.488 0.069 RESID 49 (A): HA 4.202 4.202 3.994 0.208 RESID 51 (I): HA 3.373 3.373 3.687 -0.314 RESID 52 (R): HA 4.070 4.070 4.326 -0.256 RESID 53 (E): HA 3.969 3.969 4.214 -0.245 RESID 54 (E): HA 4.362 4.362 4.308 0.054 RESID 55 (L): HA 4.682 4.682 4.606 0.076 RESID 57 (V): HA 4.417 4.417 4.642 -0.225 RESID 58 (D): HA 4.686 4.686 4.659 0.027 RESID 59 (L): HA 4.501 4.501 4.702 -0.201 RESID 60 (P): HA 4.412 4.412 4.462 -0.050 RESID 62 (R): HA 4.059 4.059 3.975 0.084 RESID 63 (Q): HA 4.023 4.023 4.033 -0.010 RESID 64 (L): HA 3.862 3.862 4.121 -0.259 RESID 64 (L): H 7.215 7.215 7.390 -0.175 RESID 65 (F): HA 4.368 4.368 4.302 0.066 RESID 66 (S): HA 4.372 4.372 4.517 -0.145 RESID 68 (P): HA 5.007 5.007 4.790 0.217 RESID 69 (T): HA 5.524 5.524 5.727 -0.203 RESID 70 (P): HA 3.814 3.814 4.154 -0.340 RESID 71 (A): HA 4.129 4.129 4.067 0.062 RESID 73 (V): HA 3.567 3.567 3.759 -0.192 RESID 74 (A): HA 3.777 3.777 4.004 -0.227 RESID 75 (R): HA 4.047 4.047 4.040 0.007 RESID 77 (L): HA 3.980 3.980 4.561 -0.581 RESID 78 (A): HA 4.169 4.169 4.024 0.145 RESID 83 (S): HA 4.319 4.319 4.379 -0.060 RESID 84 (W): HA 4.678 4.678 4.516 0.162 RESID 87 (P): HA 4.329 4.329 4.588 -0.259 RESID 89 (F): HA 4.716 4.716 4.671 0.045 N HA C CA CB H RESID 6 (A): ----- 0.001 ----- ----- ----- ----- RESID 7 (P): ----- -0.161 ----- ----- ----- ----- RESID 8 (E): ----- 0.047 ----- ----- ----- ----- RESID 9 (S): ----- -0.072 ----- ----- ----- ----- RESID 10 (A): ----- 0.070 ----- ----- ----- ----- RESID 11 (T): ----- -0.166 ----- ----- ----- ----- RESID 12 (E): ----- -0.394 ----- ----- ----- ----- RESID 13 (K): ----- -0.152 ----- ----- ----- ----- RESID 14 (V): ----- 0.003 ----- ----- ----- ----- RESID 15 (L): ----- -0.064 ----- ----- ----- ----- RESID 17 (A): ----- 0.151 ----- ----- ----- ----- RESID 18 (L): ----- 0.186 ----- ----- ----- ----- RESID 19 (Y): ----- -0.305 ----- ----- ----- ----- RESID 20 (A): ----- -0.075 ----- ----- ----- ----- RESID 21 (E): ----- -0.059 ----- ----- ----- ----- RESID 22 (I): ----- -0.038 ----- ----- ----- ----- RESID 23 (L): ----- -0.078 ----- ----- ----- ----- RESID 25 (V): ----- 0.165 ----- ----- ----- ----- RESID 26 (E): ----- -0.165 ----- ----- ----- ----- RESID 27 (R): ----- -0.111 ----- ----- ----- ----- RESID 28 (V): ----- -0.454 ----- ----- ----- ----- RESID 30 (V): ----- -0.382 ----- ----- ----- ----- RESID 31 (D): ----- 0.215 ----- ----- ----- ----- RESID 32 (D): ----- -0.038 ----- ----- ----- ----- RESID 33 (A): ----- -0.425 ----- ----- ----- ----- RESID 34 (F): ----- -0.001 ----- ----- ----- ----- RESID 35 (H): ----- -0.259 ----- ----- ----- ----- RESID 36 (D): ----- -0.011 ----- ----- ----- ----- RESID 37 (L): ----- 0.113 ----- ----- ----- -0.562 RESID 42 (A): ----- 0.002 ----- ----- ----- ----- RESID 43 (L): ----- -0.060 ----- ----- ----- ----- RESID 44 (A): ----- -0.128 ----- ----- ----- ----- RESID 45 (M): ----- 0.028 ----- ----- ----- ----- RESID 46 (R): ----- -0.003 ----- ----- ----- ----- RESID 47 (L): ----- -0.268 ----- ----- ----- ----- RESID 48 (I): ----- 0.069 ----- ----- ----- ----- RESID 49 (A): ----- 0.208 ----- ----- ----- ----- RESID 51 (I): ----- -0.314 ----- ----- ----- ----- RESID 52 (R): ----- -0.256 ----- ----- ----- ----- RESID 53 (E): ----- -0.245 ----- ----- ----- ----- RESID 54 (E): ----- 0.054 ----- ----- ----- ----- RESID 55 (L): ----- 0.076 ----- ----- ----- ----- RESID 57 (V): ----- -0.225 ----- ----- ----- ----- RESID 58 (D): ----- 0.027 ----- ----- ----- ----- RESID 59 (L): ----- -0.201 ----- ----- ----- ----- RESID 60 (P): ----- -0.050 ----- ----- ----- ----- RESID 62 (R): ----- 0.084 ----- ----- ----- ----- RESID 63 (Q): ----- -0.010 ----- ----- ----- ----- RESID 64 (L): ----- -0.259 ----- ----- ----- -0.175 RESID 65 (F): ----- 0.066 ----- ----- ----- ----- RESID 66 (S): ----- -0.145 ----- ----- ----- ----- RESID 68 (P): ----- 0.217 ----- ----- ----- ----- RESID 69 (T): ----- -0.203 ----- ----- ----- ----- RESID 70 (P): ----- -0.340 ----- ----- ----- ----- RESID 71 (A): ----- 0.062 ----- ----- ----- ----- RESID 73 (V): ----- -0.192 ----- ----- ----- ----- RESID 74 (A): ----- -0.227 ----- ----- ----- ----- RESID 75 (R): ----- 0.007 ----- ----- ----- ----- RESID 77 (L): ----- -0.581 ----- ----- ----- ----- RESID 78 (A): ----- 0.145 ----- ----- ----- ----- RESID 83 (S): ----- -0.060 ----- ----- ----- ----- RESID 84 (W): ----- 0.162 ----- ----- ----- ----- RESID 87 (P): ----- -0.259 ----- ----- ----- ----- RESID 89 (F): ----- 0.045 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 67 Average Difference: 0.073 +/- 0.186 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: 0.416 ppm Count: 2 Average Difference: 0.368 +/- 0.274 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.364 -0.104 RESID 6 (A): HA 4.574 4.574 4.470 0.104 RESID 7 (P): HA 4.332 4.332 4.407 -0.075 RESID 8 (E): HA 4.364 4.364 4.292 0.072 RESID 9 (S): HA 4.518 4.518 4.647 -0.129 RESID 10 (A): HA 4.109 4.109 4.049 0.060 RESID 11 (T): HA 3.817 3.817 3.929 -0.112 RESID 12 (E): HA 3.558 3.558 3.977 -0.419 RESID 13 (K): HA 3.886 3.886 4.027 -0.141 RESID 14 (V): HA 3.778 3.778 3.714 0.064 RESID 15 (L): HA 3.971 3.971 3.986 -0.015 RESID 17 (A): HA 4.204 4.204 4.059 0.145 RESID 18 (L): HA 4.174 4.174 3.989 0.185 RESID 19 (Y): HA 3.976 3.976 4.186 -0.210 RESID 20 (A): HA 3.878 3.878 3.995 -0.117 RESID 21 (E): HA 3.984 3.984 4.100 -0.116 RESID 22 (I): HA 3.902 3.902 4.078 -0.176 RESID 23 (L): HA 4.129 4.129 4.131 -0.002 RESID 25 (V): HA 4.598 4.598 4.457 0.141 RESID 26 (E): HA 4.016 4.016 4.170 -0.154 RESID 27 (R): HA 4.471 4.471 4.525 -0.054 RESID 28 (V): HA 4.090 4.090 4.425 -0.335 RESID 30 (V): HA 3.570 3.570 3.994 -0.424 RESID 31 (D): HA 5.046 5.046 4.804 0.242 RESID 32 (D): HA 4.615 4.615 4.662 -0.047 RESID 33 (A): HA 4.101 4.101 4.597 -0.496 RESID 34 (F): HA 3.973 3.973 4.016 -0.043 RESID 35 (H): HA 4.297 4.297 4.630 -0.333 RESID 36 (D): HA 4.515 4.515 4.548 -0.033 RESID 37 (L): HA 4.353 4.353 4.263 0.090 RESID 37 (L): H 7.119 7.119 7.683 -0.564 RESID 42 (A): HA 4.210 4.210 4.245 -0.035 RESID 43 (L): HA 4.139 4.139 4.138 0.001 RESID 44 (A): HA 3.604 3.604 3.772 -0.168 RESID 45 (M): HA 4.171 4.171 3.946 0.225 RESID 46 (R): HA 4.177 4.177 4.125 0.052 RESID 47 (L): HA 3.886 3.886 4.079 -0.193 RESID 48 (I): HA 3.557 3.557 3.442 0.115 RESID 49 (A): HA 4.202 4.202 3.944 0.258 RESID 51 (I): HA 3.373 3.373 3.687 -0.314 RESID 52 (R): HA 4.070 4.070 4.231 -0.161 RESID 53 (E): HA 3.969 3.969 4.178 -0.209 RESID 54 (E): HA 4.362 4.362 4.318 0.044 RESID 55 (L): HA 4.682 4.682 4.529 0.153 RESID 57 (V): HA 4.417 4.417 4.513 -0.096 RESID 58 (D): HA 4.686 4.686 4.624 0.062 RESID 59 (L): HA 4.501 4.501 4.461 0.040 RESID 60 (P): HA 4.412 4.412 4.412 0.000 RESID 62 (R): HA 4.059 4.059 3.915 0.144 RESID 63 (Q): HA 4.023 4.023 4.141 -0.118 RESID 64 (L): HA 3.862 3.862 3.947 -0.085 RESID 64 (L): H 7.215 7.215 7.443 -0.228 RESID 65 (F): HA 4.368 4.368 4.352 0.016 RESID 66 (S): HA 4.372 4.372 4.480 -0.108 RESID 68 (P): HA 5.007 5.007 5.006 0.001 RESID 69 (T): HA 5.524 5.524 5.499 0.025 RESID 70 (P): HA 3.814 3.814 4.025 -0.211 RESID 71 (A): HA 4.129 4.129 4.164 -0.035 RESID 73 (V): HA 3.567 3.567 3.557 0.010 RESID 74 (A): HA 3.777 3.777 3.990 -0.213 RESID 75 (R): HA 4.047 4.047 4.130 -0.083 RESID 77 (L): HA 3.980 3.980 4.242 -0.262 RESID 78 (A): HA 4.169 4.169 4.077 0.092 RESID 83 (S): HA 4.319 4.319 4.430 -0.111 RESID 84 (W): HA 4.678 4.678 4.291 0.387 RESID 87 (P): HA 4.329 4.329 4.297 0.032 RESID 89 (F): HA 4.716 4.716 4.744 -0.028 N HA C CA CB H RESID 6 (A): ----- 0.104 ----- ----- ----- ----- RESID 7 (P): ----- -0.075 ----- ----- ----- ----- RESID 8 (E): ----- 0.072 ----- ----- ----- ----- RESID 9 (S): ----- -0.129 ----- ----- ----- ----- RESID 10 (A): ----- 0.060 ----- ----- ----- ----- RESID 11 (T): ----- -0.112 ----- ----- ----- ----- RESID 12 (E): ----- -0.419 ----- ----- ----- ----- RESID 13 (K): ----- -0.141 ----- ----- ----- ----- RESID 14 (V): ----- 0.064 ----- ----- ----- ----- RESID 15 (L): ----- -0.015 ----- ----- ----- ----- RESID 17 (A): ----- 0.145 ----- ----- ----- ----- RESID 18 (L): ----- 0.185 ----- ----- ----- ----- RESID 19 (Y): ----- -0.210 ----- ----- ----- ----- RESID 20 (A): ----- -0.117 ----- ----- ----- ----- RESID 21 (E): ----- -0.116 ----- ----- ----- ----- RESID 22 (I): ----- -0.176 ----- ----- ----- ----- RESID 23 (L): ----- -0.002 ----- ----- ----- ----- RESID 25 (V): ----- 0.141 ----- ----- ----- ----- RESID 26 (E): ----- -0.154 ----- ----- ----- ----- RESID 27 (R): ----- -0.054 ----- ----- ----- ----- RESID 28 (V): ----- -0.335 ----- ----- ----- ----- RESID 30 (V): ----- -0.424 ----- ----- ----- ----- RESID 31 (D): ----- 0.242 ----- ----- ----- ----- RESID 32 (D): ----- -0.047 ----- ----- ----- ----- RESID 33 (A): ----- -0.496 ----- ----- ----- ----- RESID 34 (F): ----- -0.043 ----- ----- ----- ----- RESID 35 (H): ----- -0.333 ----- ----- ----- ----- RESID 36 (D): ----- -0.033 ----- ----- ----- ----- RESID 37 (L): ----- 0.090 ----- ----- ----- -0.564 RESID 42 (A): ----- -0.035 ----- ----- ----- ----- RESID 43 (L): ----- 0.001 ----- ----- ----- ----- RESID 44 (A): ----- -0.168 ----- ----- ----- ----- RESID 45 (M): ----- 0.225 ----- ----- ----- ----- RESID 46 (R): ----- 0.052 ----- ----- ----- ----- RESID 47 (L): ----- -0.193 ----- ----- ----- ----- RESID 48 (I): ----- 0.115 ----- ----- ----- ----- RESID 49 (A): ----- 0.258 ----- ----- ----- ----- RESID 51 (I): ----- -0.314 ----- ----- ----- ----- RESID 52 (R): ----- -0.161 ----- ----- ----- ----- RESID 53 (E): ----- -0.209 ----- ----- ----- ----- RESID 54 (E): ----- 0.044 ----- ----- ----- ----- RESID 55 (L): ----- 0.153 ----- ----- ----- ----- RESID 57 (V): ----- -0.096 ----- ----- ----- ----- RESID 58 (D): ----- 0.062 ----- ----- ----- ----- RESID 59 (L): ----- 0.040 ----- ----- ----- ----- RESID 60 (P): ----- 0.000 ----- ----- ----- ----- RESID 62 (R): ----- 0.144 ----- ----- ----- ----- RESID 63 (Q): ----- -0.118 ----- ----- ----- ----- RESID 64 (L): ----- -0.085 ----- ----- ----- -0.228 RESID 65 (F): ----- 0.016 ----- ----- ----- ----- RESID 66 (S): ----- -0.108 ----- ----- ----- ----- RESID 68 (P): ----- 0.001 ----- ----- ----- ----- RESID 69 (T): ----- 0.025 ----- ----- ----- ----- RESID 70 (P): ----- -0.211 ----- ----- ----- ----- RESID 71 (A): ----- -0.035 ----- ----- ----- ----- RESID 73 (V): ----- 0.010 ----- ----- ----- ----- RESID 74 (A): ----- -0.213 ----- ----- ----- ----- RESID 75 (R): ----- -0.083 ----- ----- ----- ----- RESID 77 (L): ----- -0.262 ----- ----- ----- ----- RESID 78 (A): ----- 0.092 ----- ----- ----- ----- RESID 83 (S): ----- -0.111 ----- ----- ----- ----- RESID 84 (W): ----- 0.387 ----- ----- ----- ----- RESID 87 (P): ----- 0.032 ----- ----- ----- ----- RESID 89 (F): ----- -0.028 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 67 Average Difference: 0.042 +/- 0.172 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: 0.430 ppm Count: 2 Average Difference: 0.396 +/- 0.238 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.378 -0.118 RESID 6 (A): HA 4.574 4.574 4.605 -0.031 RESID 7 (P): HA 4.332 4.332 4.478 -0.146 RESID 8 (E): HA 4.364 4.364 4.274 0.090 RESID 9 (S): HA 4.518 4.518 4.578 -0.060 RESID 10 (A): HA 4.109 4.109 4.137 -0.028 RESID 11 (T): HA 3.817 3.817 3.903 -0.086 RESID 12 (E): HA 3.558 3.558 3.980 -0.422 RESID 13 (K): HA 3.886 3.886 4.054 -0.168 RESID 14 (V): HA 3.778 3.778 3.640 0.138 RESID 15 (L): HA 3.971 3.971 4.001 -0.030 RESID 17 (A): HA 4.204 4.204 4.161 0.043 RESID 18 (L): HA 4.174 4.174 3.976 0.198 RESID 19 (Y): HA 3.976 3.976 4.196 -0.220 RESID 20 (A): HA 3.878 3.878 3.965 -0.087 RESID 21 (E): HA 3.984 3.984 4.044 -0.060 RESID 22 (I): HA 3.902 3.902 3.940 -0.038 RESID 23 (L): HA 4.129 4.129 4.105 0.024 RESID 25 (V): HA 4.598 4.598 4.405 0.193 RESID 26 (E): HA 4.016 4.016 4.184 -0.168 RESID 27 (R): HA 4.471 4.471 4.468 0.003 RESID 28 (V): HA 4.090 4.090 4.267 -0.177 RESID 30 (V): HA 3.570 3.570 4.005 -0.435 RESID 31 (D): HA 5.046 5.046 4.812 0.234 RESID 32 (D): HA 4.615 4.615 4.633 -0.018 RESID 33 (A): HA 4.101 4.101 4.641 -0.540 RESID 34 (F): HA 3.973 3.973 4.055 -0.082 RESID 35 (H): HA 4.297 4.297 4.759 -0.462 RESID 36 (D): HA 4.515 4.515 4.562 -0.047 RESID 37 (L): HA 4.353 4.353 4.254 0.099 RESID 37 (L): H 7.119 7.119 7.814 -0.695 RESID 42 (A): HA 4.210 4.210 4.323 -0.113 RESID 43 (L): HA 4.139 4.139 4.232 -0.093 RESID 44 (A): HA 3.604 3.604 3.697 -0.093 RESID 45 (M): HA 4.171 4.171 4.118 0.053 RESID 46 (R): HA 4.177 4.177 4.199 -0.022 RESID 47 (L): HA 3.886 3.886 4.196 -0.310 RESID 48 (I): HA 3.557 3.557 3.472 0.085 RESID 49 (A): HA 4.202 4.202 3.994 0.208 RESID 51 (I): HA 3.373 3.373 3.689 -0.316 RESID 52 (R): HA 4.070 4.070 4.296 -0.226 RESID 53 (E): HA 3.969 3.969 4.175 -0.206 RESID 54 (E): HA 4.362 4.362 4.308 0.054 RESID 55 (L): HA 4.682 4.682 4.560 0.122 RESID 57 (V): HA 4.417 4.417 4.487 -0.070 RESID 58 (D): HA 4.686 4.686 4.575 0.111 RESID 59 (L): HA 4.501 4.501 4.488 0.013 RESID 60 (P): HA 4.412 4.412 4.417 -0.005 RESID 62 (R): HA 4.059 4.059 3.932 0.127 RESID 63 (Q): HA 4.023 4.023 4.114 -0.091 RESID 64 (L): HA 3.862 3.862 4.068 -0.206 RESID 64 (L): H 7.215 7.215 7.362 -0.147 RESID 65 (F): HA 4.368 4.368 4.374 -0.006 RESID 66 (S): HA 4.372 4.372 4.420 -0.048 RESID 68 (P): HA 5.007 5.007 4.998 0.009 RESID 69 (T): HA 5.524 5.524 5.445 0.079 RESID 70 (P): HA 3.814 3.814 3.929 -0.115 RESID 71 (A): HA 4.129 4.129 4.134 -0.005 RESID 73 (V): HA 3.567 3.567 3.632 -0.065 RESID 74 (A): HA 3.777 3.777 3.895 -0.118 RESID 75 (R): HA 4.047 4.047 4.050 -0.003 RESID 77 (L): HA 3.980 3.980 4.584 -0.604 RESID 78 (A): HA 4.169 4.169 3.993 0.176 RESID 83 (S): HA 4.319 4.319 4.335 -0.016 RESID 84 (W): HA 4.678 4.678 4.297 0.381 RESID 87 (P): HA 4.329 4.329 4.489 -0.160 RESID 89 (F): HA 4.716 4.716 5.271 -0.555 N HA C CA CB H RESID 6 (A): ----- -0.031 ----- ----- ----- ----- RESID 7 (P): ----- -0.146 ----- ----- ----- ----- RESID 8 (E): ----- 0.090 ----- ----- ----- ----- RESID 9 (S): ----- -0.060 ----- ----- ----- ----- RESID 10 (A): ----- -0.028 ----- ----- ----- ----- RESID 11 (T): ----- -0.086 ----- ----- ----- ----- RESID 12 (E): ----- -0.422 ----- ----- ----- ----- RESID 13 (K): ----- -0.168 ----- ----- ----- ----- RESID 14 (V): ----- 0.138 ----- ----- ----- ----- RESID 15 (L): ----- -0.030 ----- ----- ----- ----- RESID 17 (A): ----- 0.043 ----- ----- ----- ----- RESID 18 (L): ----- 0.198 ----- ----- ----- ----- RESID 19 (Y): ----- -0.220 ----- ----- ----- ----- RESID 20 (A): ----- -0.087 ----- ----- ----- ----- RESID 21 (E): ----- -0.060 ----- ----- ----- ----- RESID 22 (I): ----- -0.038 ----- ----- ----- ----- RESID 23 (L): ----- 0.024 ----- ----- ----- ----- RESID 25 (V): ----- 0.193 ----- ----- ----- ----- RESID 26 (E): ----- -0.168 ----- ----- ----- ----- RESID 27 (R): ----- 0.003 ----- ----- ----- ----- RESID 28 (V): ----- -0.177 ----- ----- ----- ----- RESID 30 (V): ----- -0.435 ----- ----- ----- ----- RESID 31 (D): ----- 0.234 ----- ----- ----- ----- RESID 32 (D): ----- -0.018 ----- ----- ----- ----- RESID 33 (A): ----- -0.540 ----- ----- ----- ----- RESID 34 (F): ----- -0.082 ----- ----- ----- ----- RESID 35 (H): ----- -0.462 ----- ----- ----- ----- RESID 36 (D): ----- -0.047 ----- ----- ----- ----- RESID 37 (L): ----- 0.099 ----- ----- ----- -0.695 RESID 42 (A): ----- -0.113 ----- ----- ----- ----- RESID 43 (L): ----- -0.093 ----- ----- ----- ----- RESID 44 (A): ----- -0.093 ----- ----- ----- ----- RESID 45 (M): ----- 0.053 ----- ----- ----- ----- RESID 46 (R): ----- -0.022 ----- ----- ----- ----- RESID 47 (L): ----- -0.310 ----- ----- ----- ----- RESID 48 (I): ----- 0.085 ----- ----- ----- ----- RESID 49 (A): ----- 0.208 ----- ----- ----- ----- RESID 51 (I): ----- -0.316 ----- ----- ----- ----- RESID 52 (R): ----- -0.226 ----- ----- ----- ----- RESID 53 (E): ----- -0.206 ----- ----- ----- ----- RESID 54 (E): ----- 0.054 ----- ----- ----- ----- RESID 55 (L): ----- 0.122 ----- ----- ----- ----- RESID 57 (V): ----- -0.070 ----- ----- ----- ----- RESID 58 (D): ----- 0.111 ----- ----- ----- ----- RESID 59 (L): ----- 0.013 ----- ----- ----- ----- RESID 60 (P): ----- -0.005 ----- ----- ----- ----- RESID 62 (R): ----- 0.127 ----- ----- ----- ----- RESID 63 (Q): ----- -0.091 ----- ----- ----- ----- RESID 64 (L): ----- -0.206 ----- ----- ----- -0.147 RESID 65 (F): ----- -0.006 ----- ----- ----- ----- RESID 66 (S): ----- -0.048 ----- ----- ----- ----- RESID 68 (P): ----- 0.009 ----- ----- ----- ----- RESID 69 (T): ----- 0.079 ----- ----- ----- ----- RESID 70 (P): ----- -0.115 ----- ----- ----- ----- RESID 71 (A): ----- -0.005 ----- ----- ----- ----- RESID 73 (V): ----- -0.065 ----- ----- ----- ----- RESID 74 (A): ----- -0.118 ----- ----- ----- ----- RESID 75 (R): ----- -0.003 ----- ----- ----- ----- RESID 77 (L): ----- -0.604 ----- ----- ----- ----- RESID 78 (A): ----- 0.176 ----- ----- ----- ----- RESID 83 (S): ----- -0.016 ----- ----- ----- ----- RESID 84 (W): ----- 0.381 ----- ----- ----- ----- RESID 87 (P): ----- -0.160 ----- ----- ----- ----- RESID 89 (F): ----- -0.555 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 67 Average Difference: 0.061 +/- 0.193 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: 0.502 ppm Count: 2 Average Difference: 0.421 +/- 0.387 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.370 -0.110 RESID 6 (A): HA 4.574 4.574 4.506 0.068 RESID 7 (P): HA 4.332 4.332 4.573 -0.241 RESID 8 (E): HA 4.364 4.364 4.358 0.006 RESID 9 (S): HA 4.518 4.518 4.731 -0.213 RESID 10 (A): HA 4.109 4.109 4.266 -0.157 RESID 11 (T): HA 3.817 3.817 3.912 -0.095 RESID 12 (E): HA 3.558 3.558 4.019 -0.461 RESID 13 (K): HA 3.886 3.886 4.078 -0.192 RESID 14 (V): HA 3.778 3.778 3.754 0.024 RESID 15 (L): HA 3.971 3.971 4.006 -0.035 RESID 17 (A): HA 4.204 4.204 4.135 0.069 RESID 18 (L): HA 4.174 4.174 4.087 0.087 RESID 19 (Y): HA 3.976 3.976 4.243 -0.267 RESID 20 (A): HA 3.878 3.878 4.022 -0.144 RESID 21 (E): HA 3.984 3.984 4.097 -0.113 RESID 22 (I): HA 3.902 3.902 3.985 -0.083 RESID 23 (L): HA 4.129 4.129 4.076 0.053 RESID 25 (V): HA 4.598 4.598 4.561 0.037 RESID 26 (E): HA 4.016 4.016 4.210 -0.194 RESID 27 (R): HA 4.471 4.471 4.647 -0.176 RESID 28 (V): HA 4.090 4.090 4.571 -0.481 RESID 30 (V): HA 3.570 3.570 4.024 -0.454 RESID 31 (D): HA 5.046 5.046 4.692 0.354 RESID 32 (D): HA 4.615 4.615 4.606 0.009 RESID 33 (A): HA 4.101 4.101 4.576 -0.475 RESID 34 (F): HA 3.973 3.973 3.952 0.021 RESID 35 (H): HA 4.297 4.297 4.609 -0.312 RESID 36 (D): HA 4.515 4.515 4.622 -0.107 RESID 37 (L): HA 4.353 4.353 4.492 -0.139 RESID 37 (L): H 7.119 7.119 7.415 -0.296 RESID 42 (A): HA 4.210 4.210 4.246 -0.036 RESID 43 (L): HA 4.139 4.139 4.061 0.078 RESID 44 (A): HA 3.604 3.604 3.743 -0.139 RESID 45 (M): HA 4.171 4.171 4.103 0.068 RESID 46 (R): HA 4.177 4.177 4.078 0.099 RESID 47 (L): HA 3.886 3.886 4.102 -0.216 RESID 48 (I): HA 3.557 3.557 3.465 0.092 RESID 49 (A): HA 4.202 4.202 3.979 0.223 RESID 51 (I): HA 3.373 3.373 3.601 -0.228 RESID 52 (R): HA 4.070 4.070 4.227 -0.157 RESID 53 (E): HA 3.969 3.969 4.116 -0.147 RESID 54 (E): HA 4.362 4.362 4.270 0.092 RESID 55 (L): HA 4.682 4.682 4.500 0.182 RESID 57 (V): HA 4.417 4.417 4.340 0.077 RESID 58 (D): HA 4.686 4.686 4.593 0.093 RESID 59 (L): HA 4.501 4.501 4.545 -0.044 RESID 60 (P): HA 4.412 4.412 4.465 -0.053 RESID 62 (R): HA 4.059 4.059 3.942 0.117 RESID 63 (Q): HA 4.023 4.023 4.115 -0.092 RESID 64 (L): HA 3.862 3.862 4.000 -0.138 RESID 64 (L): H 7.215 7.215 7.229 -0.014 RESID 65 (F): HA 4.368 4.368 4.303 0.065 RESID 66 (S): HA 4.372 4.372 4.434 -0.062 RESID 68 (P): HA 5.007 5.007 4.970 0.037 RESID 69 (T): HA 5.524 5.524 5.586 -0.062 RESID 70 (P): HA 3.814 3.814 3.966 -0.152 RESID 71 (A): HA 4.129 4.129 4.228 -0.099 RESID 73 (V): HA 3.567 3.567 3.606 -0.039 RESID 74 (A): HA 3.777 3.777 3.894 -0.117 RESID 75 (R): HA 4.047 4.047 4.075 -0.028 RESID 77 (L): HA 3.980 3.980 4.503 -0.523 RESID 78 (A): HA 4.169 4.169 4.102 0.067 RESID 83 (S): HA 4.319 4.319 4.411 -0.092 RESID 84 (W): HA 4.678 4.678 4.571 0.107 RESID 87 (P): HA 4.329 4.329 4.436 -0.107 RESID 89 (F): HA 4.716 4.716 4.837 -0.121 N HA C CA CB H RESID 6 (A): ----- 0.068 ----- ----- ----- ----- RESID 7 (P): ----- -0.241 ----- ----- ----- ----- RESID 8 (E): ----- 0.006 ----- ----- ----- ----- RESID 9 (S): ----- -0.213 ----- ----- ----- ----- RESID 10 (A): ----- -0.157 ----- ----- ----- ----- RESID 11 (T): ----- -0.095 ----- ----- ----- ----- RESID 12 (E): ----- -0.461 ----- ----- ----- ----- RESID 13 (K): ----- -0.192 ----- ----- ----- ----- RESID 14 (V): ----- 0.024 ----- ----- ----- ----- RESID 15 (L): ----- -0.035 ----- ----- ----- ----- RESID 17 (A): ----- 0.069 ----- ----- ----- ----- RESID 18 (L): ----- 0.087 ----- ----- ----- ----- RESID 19 (Y): ----- -0.267 ----- ----- ----- ----- RESID 20 (A): ----- -0.144 ----- ----- ----- ----- RESID 21 (E): ----- -0.113 ----- ----- ----- ----- RESID 22 (I): ----- -0.083 ----- ----- ----- ----- RESID 23 (L): ----- 0.053 ----- ----- ----- ----- RESID 25 (V): ----- 0.037 ----- ----- ----- ----- RESID 26 (E): ----- -0.194 ----- ----- ----- ----- RESID 27 (R): ----- -0.176 ----- ----- ----- ----- RESID 28 (V): ----- -0.481 ----- ----- ----- ----- RESID 30 (V): ----- -0.454 ----- ----- ----- ----- RESID 31 (D): ----- 0.354 ----- ----- ----- ----- RESID 32 (D): ----- 0.009 ----- ----- ----- ----- RESID 33 (A): ----- -0.475 ----- ----- ----- ----- RESID 34 (F): ----- 0.021 ----- ----- ----- ----- RESID 35 (H): ----- -0.312 ----- ----- ----- ----- RESID 36 (D): ----- -0.107 ----- ----- ----- ----- RESID 37 (L): ----- -0.139 ----- ----- ----- -0.296 RESID 42 (A): ----- -0.036 ----- ----- ----- ----- RESID 43 (L): ----- 0.078 ----- ----- ----- ----- RESID 44 (A): ----- -0.139 ----- ----- ----- ----- RESID 45 (M): ----- 0.068 ----- ----- ----- ----- RESID 46 (R): ----- 0.099 ----- ----- ----- ----- RESID 47 (L): ----- -0.216 ----- ----- ----- ----- RESID 48 (I): ----- 0.092 ----- ----- ----- ----- RESID 49 (A): ----- 0.223 ----- ----- ----- ----- RESID 51 (I): ----- -0.228 ----- ----- ----- ----- RESID 52 (R): ----- -0.157 ----- ----- ----- ----- RESID 53 (E): ----- -0.147 ----- ----- ----- ----- RESID 54 (E): ----- 0.092 ----- ----- ----- ----- RESID 55 (L): ----- 0.182 ----- ----- ----- ----- RESID 57 (V): ----- 0.077 ----- ----- ----- ----- RESID 58 (D): ----- 0.093 ----- ----- ----- ----- RESID 59 (L): ----- -0.044 ----- ----- ----- ----- RESID 60 (P): ----- -0.053 ----- ----- ----- ----- RESID 62 (R): ----- 0.117 ----- ----- ----- ----- RESID 63 (Q): ----- -0.092 ----- ----- ----- ----- RESID 64 (L): ----- -0.138 ----- ----- ----- -0.014 RESID 65 (F): ----- 0.065 ----- ----- ----- ----- RESID 66 (S): ----- -0.062 ----- ----- ----- ----- RESID 68 (P): ----- 0.037 ----- ----- ----- ----- RESID 69 (T): ----- -0.062 ----- ----- ----- ----- RESID 70 (P): ----- -0.152 ----- ----- ----- ----- RESID 71 (A): ----- -0.099 ----- ----- ----- ----- RESID 73 (V): ----- -0.039 ----- ----- ----- ----- RESID 74 (A): ----- -0.117 ----- ----- ----- ----- RESID 75 (R): ----- -0.028 ----- ----- ----- ----- RESID 77 (L): ----- -0.523 ----- ----- ----- ----- RESID 78 (A): ----- 0.067 ----- ----- ----- ----- RESID 83 (S): ----- -0.092 ----- ----- ----- ----- RESID 84 (W): ----- 0.107 ----- ----- ----- ----- RESID 87 (P): ----- -0.107 ----- ----- ----- ----- RESID 89 (F): ----- -0.121 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 67 Average Difference: 0.068 +/- 0.175 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: 0.210 ppm Count: 2 Average Difference: 0.155 +/- 0.199 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.293 -0.033 RESID 6 (A): HA 4.574 4.574 4.494 0.080 RESID 7 (P): HA 4.332 4.332 4.461 -0.129 RESID 8 (E): HA 4.364 4.364 4.435 -0.071 RESID 9 (S): HA 4.518 4.518 4.469 0.049 RESID 10 (A): HA 4.109 4.109 4.158 -0.049 RESID 11 (T): HA 3.817 3.817 4.094 -0.277 RESID 12 (E): HA 3.558 3.558 3.980 -0.422 RESID 13 (K): HA 3.886 3.886 4.079 -0.193 RESID 14 (V): HA 3.778 3.778 3.777 0.001 RESID 15 (L): HA 3.971 3.971 4.037 -0.066 RESID 17 (A): HA 4.204 4.204 4.065 0.139 RESID 18 (L): HA 4.174 4.174 4.069 0.105 RESID 19 (Y): HA 3.976 3.976 4.214 -0.238 RESID 20 (A): HA 3.878 3.878 3.956 -0.078 RESID 21 (E): HA 3.984 3.984 4.116 -0.132 RESID 22 (I): HA 3.902 3.902 3.923 -0.021 RESID 23 (L): HA 4.129 4.129 4.061 0.068 RESID 25 (V): HA 4.598 4.598 4.489 0.109 RESID 26 (E): HA 4.016 4.016 4.154 -0.138 RESID 27 (R): HA 4.471 4.471 4.489 -0.018 RESID 28 (V): HA 4.090 4.090 4.566 -0.476 RESID 30 (V): HA 3.570 3.570 3.933 -0.363 RESID 31 (D): HA 5.046 5.046 4.543 0.503 RESID 32 (D): HA 4.615 4.615 4.678 -0.063 RESID 33 (A): HA 4.101 4.101 4.491 -0.390 RESID 34 (F): HA 3.973 3.973 4.005 -0.032 RESID 35 (H): HA 4.297 4.297 4.749 -0.452 RESID 36 (D): HA 4.515 4.515 4.565 -0.050 RESID 37 (L): HA 4.353 4.353 4.332 0.021 RESID 37 (L): H 7.119 7.119 7.392 -0.273 RESID 42 (A): HA 4.210 4.210 4.232 -0.022 RESID 43 (L): HA 4.139 4.139 4.205 -0.066 RESID 44 (A): HA 3.604 3.604 3.526 0.078 RESID 45 (M): HA 4.171 4.171 3.948 0.223 RESID 46 (R): HA 4.177 4.177 4.061 0.116 RESID 47 (L): HA 3.886 3.886 4.086 -0.200 RESID 48 (I): HA 3.557 3.557 3.455 0.102 RESID 49 (A): HA 4.202 4.202 3.953 0.249 RESID 51 (I): HA 3.373 3.373 3.720 -0.347 RESID 52 (R): HA 4.070 4.070 4.290 -0.220 RESID 53 (E): HA 3.969 3.969 4.216 -0.247 RESID 54 (E): HA 4.362 4.362 4.294 0.068 RESID 55 (L): HA 4.682 4.682 4.573 0.109 RESID 57 (V): HA 4.417 4.417 4.413 0.004 RESID 58 (D): HA 4.686 4.686 4.531 0.155 RESID 59 (L): HA 4.501 4.501 4.447 0.054 RESID 60 (P): HA 4.412 4.412 4.492 -0.080 RESID 62 (R): HA 4.059 4.059 4.055 0.004 RESID 63 (Q): HA 4.023 4.023 4.058 -0.035 RESID 64 (L): HA 3.862 3.862 4.044 -0.182 RESID 64 (L): H 7.215 7.215 7.352 -0.137 RESID 65 (F): HA 4.368 4.368 4.372 -0.004 RESID 66 (S): HA 4.372 4.372 4.433 -0.061 RESID 68 (P): HA 5.007 5.007 4.929 0.078 RESID 69 (T): HA 5.524 5.524 5.482 0.042 RESID 70 (P): HA 3.814 3.814 4.064 -0.250 RESID 71 (A): HA 4.129 4.129 4.205 -0.076 RESID 73 (V): HA 3.567 3.567 3.740 -0.173 RESID 74 (A): HA 3.777 3.777 4.033 -0.256 RESID 75 (R): HA 4.047 4.047 4.040 0.007 RESID 77 (L): HA 3.980 3.980 4.301 -0.321 RESID 78 (A): HA 4.169 4.169 4.069 0.100 RESID 83 (S): HA 4.319 4.319 4.346 -0.027 RESID 84 (W): HA 4.678 4.678 4.503 0.175 RESID 87 (P): HA 4.329 4.329 4.319 0.010 RESID 89 (F): HA 4.716 4.716 4.489 0.227 N HA C CA CB H RESID 6 (A): ----- 0.080 ----- ----- ----- ----- RESID 7 (P): ----- -0.129 ----- ----- ----- ----- RESID 8 (E): ----- -0.071 ----- ----- ----- ----- RESID 9 (S): ----- 0.049 ----- ----- ----- ----- RESID 10 (A): ----- -0.049 ----- ----- ----- ----- RESID 11 (T): ----- -0.277 ----- ----- ----- ----- RESID 12 (E): ----- -0.422 ----- ----- ----- ----- RESID 13 (K): ----- -0.193 ----- ----- ----- ----- RESID 14 (V): ----- 0.001 ----- ----- ----- ----- RESID 15 (L): ----- -0.066 ----- ----- ----- ----- RESID 17 (A): ----- 0.139 ----- ----- ----- ----- RESID 18 (L): ----- 0.105 ----- ----- ----- ----- RESID 19 (Y): ----- -0.238 ----- ----- ----- ----- RESID 20 (A): ----- -0.078 ----- ----- ----- ----- RESID 21 (E): ----- -0.132 ----- ----- ----- ----- RESID 22 (I): ----- -0.021 ----- ----- ----- ----- RESID 23 (L): ----- 0.068 ----- ----- ----- ----- RESID 25 (V): ----- 0.109 ----- ----- ----- ----- RESID 26 (E): ----- -0.138 ----- ----- ----- ----- RESID 27 (R): ----- -0.018 ----- ----- ----- ----- RESID 28 (V): ----- -0.476 ----- ----- ----- ----- RESID 30 (V): ----- -0.363 ----- ----- ----- ----- RESID 31 (D): ----- 0.503 ----- ----- ----- ----- RESID 32 (D): ----- -0.063 ----- ----- ----- ----- RESID 33 (A): ----- -0.390 ----- ----- ----- ----- RESID 34 (F): ----- -0.032 ----- ----- ----- ----- RESID 35 (H): ----- -0.452 ----- ----- ----- ----- RESID 36 (D): ----- -0.050 ----- ----- ----- ----- RESID 37 (L): ----- 0.021 ----- ----- ----- -0.273 RESID 42 (A): ----- -0.022 ----- ----- ----- ----- RESID 43 (L): ----- -0.066 ----- ----- ----- ----- RESID 44 (A): ----- 0.078 ----- ----- ----- ----- RESID 45 (M): ----- 0.223 ----- ----- ----- ----- RESID 46 (R): ----- 0.116 ----- ----- ----- ----- RESID 47 (L): ----- -0.200 ----- ----- ----- ----- RESID 48 (I): ----- 0.102 ----- ----- ----- ----- RESID 49 (A): ----- 0.249 ----- ----- ----- ----- RESID 51 (I): ----- -0.347 ----- ----- ----- ----- RESID 52 (R): ----- -0.220 ----- ----- ----- ----- RESID 53 (E): ----- -0.247 ----- ----- ----- ----- RESID 54 (E): ----- 0.068 ----- ----- ----- ----- RESID 55 (L): ----- 0.109 ----- ----- ----- ----- RESID 57 (V): ----- 0.004 ----- ----- ----- ----- RESID 58 (D): ----- 0.155 ----- ----- ----- ----- RESID 59 (L): ----- 0.054 ----- ----- ----- ----- RESID 60 (P): ----- -0.080 ----- ----- ----- ----- RESID 62 (R): ----- 0.004 ----- ----- ----- ----- RESID 63 (Q): ----- -0.035 ----- ----- ----- ----- RESID 64 (L): ----- -0.182 ----- ----- ----- -0.137 RESID 65 (F): ----- -0.004 ----- ----- ----- ----- RESID 66 (S): ----- -0.061 ----- ----- ----- ----- RESID 68 (P): ----- 0.078 ----- ----- ----- ----- RESID 69 (T): ----- 0.042 ----- ----- ----- ----- RESID 70 (P): ----- -0.250 ----- ----- ----- ----- RESID 71 (A): ----- -0.076 ----- ----- ----- ----- RESID 73 (V): ----- -0.173 ----- ----- ----- ----- RESID 74 (A): ----- -0.256 ----- ----- ----- ----- RESID 75 (R): ----- 0.007 ----- ----- ----- ----- RESID 77 (L): ----- -0.321 ----- ----- ----- ----- RESID 78 (A): ----- 0.100 ----- ----- ----- ----- RESID 83 (S): ----- -0.027 ----- ----- ----- ----- RESID 84 (W): ----- 0.175 ----- ----- ----- ----- RESID 87 (P): ----- 0.010 ----- ----- ----- ----- RESID 89 (F): ----- 0.227 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 67 Average Difference: 0.042 +/- 0.190 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: 0.216 ppm Count: 2 Average Difference: 0.205 +/- 0.096 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.282 -0.022 RESID 6 (A): HA 4.574 4.574 4.578 -0.004 RESID 7 (P): HA 4.332 4.332 4.485 -0.153 RESID 8 (E): HA 4.364 4.364 4.377 -0.013 RESID 9 (S): HA 4.518 4.518 4.572 -0.054 RESID 10 (A): HA 4.109 4.109 4.106 0.003 RESID 11 (T): HA 3.817 3.817 4.029 -0.212 RESID 12 (E): HA 3.558 3.558 3.979 -0.421 RESID 13 (K): HA 3.886 3.886 4.086 -0.200 RESID 14 (V): HA 3.778 3.778 3.777 0.001 RESID 15 (L): HA 3.971 3.971 3.983 -0.012 RESID 17 (A): HA 4.204 4.204 4.042 0.162 RESID 18 (L): HA 4.174 4.174 3.982 0.192 RESID 19 (Y): HA 3.976 3.976 4.210 -0.234 RESID 20 (A): HA 3.878 3.878 4.034 -0.156 RESID 21 (E): HA 3.984 3.984 4.144 -0.160 RESID 22 (I): HA 3.902 3.902 4.112 -0.210 RESID 23 (L): HA 4.129 4.129 4.171 -0.042 RESID 25 (V): HA 4.598 4.598 4.553 0.046 RESID 26 (E): HA 4.016 4.016 4.237 -0.221 RESID 27 (R): HA 4.471 4.471 4.515 -0.044 RESID 28 (V): HA 4.090 4.090 4.601 -0.511 RESID 30 (V): HA 3.570 3.570 3.761 -0.191 RESID 31 (D): HA 5.046 5.046 4.665 0.381 RESID 32 (D): HA 4.615 4.615 4.680 -0.065 RESID 33 (A): HA 4.101 4.101 4.222 -0.121 RESID 34 (F): HA 3.973 3.973 4.074 -0.101 RESID 35 (H): HA 4.297 4.297 4.473 -0.176 RESID 36 (D): HA 4.515 4.515 4.542 -0.027 RESID 37 (L): HA 4.353 4.353 4.340 0.013 RESID 37 (L): H 7.119 7.119 7.422 -0.303 RESID 42 (A): HA 4.210 4.210 4.247 -0.037 RESID 43 (L): HA 4.139 4.139 4.026 0.113 RESID 44 (A): HA 3.604 3.604 3.761 -0.157 RESID 45 (M): HA 4.171 4.171 4.139 0.032 RESID 46 (R): HA 4.177 4.177 4.149 0.028 RESID 47 (L): HA 3.886 3.886 4.006 -0.120 RESID 48 (I): HA 3.557 3.557 3.501 0.056 RESID 49 (A): HA 4.202 4.202 3.978 0.224 RESID 51 (I): HA 3.373 3.373 3.658 -0.285 RESID 52 (R): HA 4.070 4.070 4.310 -0.240 RESID 53 (E): HA 3.969 3.969 4.198 -0.229 RESID 54 (E): HA 4.362 4.362 4.301 0.061 RESID 55 (L): HA 4.682 4.682 4.599 0.083 RESID 57 (V): HA 4.417 4.417 4.564 -0.147 RESID 58 (D): HA 4.686 4.686 4.545 0.141 RESID 59 (L): HA 4.501 4.501 4.504 -0.003 RESID 60 (P): HA 4.412 4.412 4.483 -0.071 RESID 62 (R): HA 4.059 4.059 3.966 0.093 RESID 63 (Q): HA 4.023 4.023 4.197 -0.174 RESID 64 (L): HA 3.862 3.862 4.042 -0.180 RESID 64 (L): H 7.215 7.215 7.428 -0.213 RESID 65 (F): HA 4.368 4.368 4.441 -0.073 RESID 66 (S): HA 4.372 4.372 4.481 -0.109 RESID 68 (P): HA 5.007 5.007 4.745 0.262 RESID 69 (T): HA 5.524 5.524 5.502 0.022 RESID 70 (P): HA 3.814 3.814 4.084 -0.270 RESID 71 (A): HA 4.129 4.129 4.131 -0.002 RESID 73 (V): HA 3.567 3.567 3.777 -0.210 RESID 74 (A): HA 3.777 3.777 3.995 -0.218 RESID 75 (R): HA 4.047 4.047 4.104 -0.057 RESID 77 (L): HA 3.980 3.980 4.233 -0.253 RESID 78 (A): HA 4.169 4.169 4.158 0.011 RESID 83 (S): HA 4.319 4.319 4.120 0.199 RESID 84 (W): HA 4.678 4.678 4.817 -0.139 RESID 87 (P): HA 4.329 4.329 4.476 -0.147 RESID 89 (F): HA 4.716 4.716 4.917 -0.201 N HA C CA CB H RESID 6 (A): ----- -0.004 ----- ----- ----- ----- RESID 7 (P): ----- -0.153 ----- ----- ----- ----- RESID 8 (E): ----- -0.013 ----- ----- ----- ----- RESID 9 (S): ----- -0.054 ----- ----- ----- ----- RESID 10 (A): ----- 0.003 ----- ----- ----- ----- RESID 11 (T): ----- -0.212 ----- ----- ----- ----- RESID 12 (E): ----- -0.421 ----- ----- ----- ----- RESID 13 (K): ----- -0.200 ----- ----- ----- ----- RESID 14 (V): ----- 0.001 ----- ----- ----- ----- RESID 15 (L): ----- -0.012 ----- ----- ----- ----- RESID 17 (A): ----- 0.162 ----- ----- ----- ----- RESID 18 (L): ----- 0.192 ----- ----- ----- ----- RESID 19 (Y): ----- -0.234 ----- ----- ----- ----- RESID 20 (A): ----- -0.156 ----- ----- ----- ----- RESID 21 (E): ----- -0.160 ----- ----- ----- ----- RESID 22 (I): ----- -0.210 ----- ----- ----- ----- RESID 23 (L): ----- -0.042 ----- ----- ----- ----- RESID 25 (V): ----- 0.046 ----- ----- ----- ----- RESID 26 (E): ----- -0.221 ----- ----- ----- ----- RESID 27 (R): ----- -0.044 ----- ----- ----- ----- RESID 28 (V): ----- -0.511 ----- ----- ----- ----- RESID 30 (V): ----- -0.191 ----- ----- ----- ----- RESID 31 (D): ----- 0.381 ----- ----- ----- ----- RESID 32 (D): ----- -0.065 ----- ----- ----- ----- RESID 33 (A): ----- -0.121 ----- ----- ----- ----- RESID 34 (F): ----- -0.101 ----- ----- ----- ----- RESID 35 (H): ----- -0.176 ----- ----- ----- ----- RESID 36 (D): ----- -0.027 ----- ----- ----- ----- RESID 37 (L): ----- 0.013 ----- ----- ----- -0.303 RESID 42 (A): ----- -0.037 ----- ----- ----- ----- RESID 43 (L): ----- 0.113 ----- ----- ----- ----- RESID 44 (A): ----- -0.157 ----- ----- ----- ----- RESID 45 (M): ----- 0.032 ----- ----- ----- ----- RESID 46 (R): ----- 0.028 ----- ----- ----- ----- RESID 47 (L): ----- -0.120 ----- ----- ----- ----- RESID 48 (I): ----- 0.056 ----- ----- ----- ----- RESID 49 (A): ----- 0.224 ----- ----- ----- ----- RESID 51 (I): ----- -0.285 ----- ----- ----- ----- RESID 52 (R): ----- -0.240 ----- ----- ----- ----- RESID 53 (E): ----- -0.229 ----- ----- ----- ----- RESID 54 (E): ----- 0.061 ----- ----- ----- ----- RESID 55 (L): ----- 0.083 ----- ----- ----- ----- RESID 57 (V): ----- -0.147 ----- ----- ----- ----- RESID 58 (D): ----- 0.141 ----- ----- ----- ----- RESID 59 (L): ----- -0.003 ----- ----- ----- ----- RESID 60 (P): ----- -0.071 ----- ----- ----- ----- RESID 62 (R): ----- 0.093 ----- ----- ----- ----- RESID 63 (Q): ----- -0.174 ----- ----- ----- ----- RESID 64 (L): ----- -0.180 ----- ----- ----- -0.213 RESID 65 (F): ----- -0.073 ----- ----- ----- ----- RESID 66 (S): ----- -0.109 ----- ----- ----- ----- RESID 68 (P): ----- 0.262 ----- ----- ----- ----- RESID 69 (T): ----- 0.022 ----- ----- ----- ----- RESID 70 (P): ----- -0.270 ----- ----- ----- ----- RESID 71 (A): ----- -0.002 ----- ----- ----- ----- RESID 73 (V): ----- -0.210 ----- ----- ----- ----- RESID 74 (A): ----- -0.218 ----- ----- ----- ----- RESID 75 (R): ----- -0.057 ----- ----- ----- ----- RESID 77 (L): ----- -0.253 ----- ----- ----- ----- RESID 78 (A): ----- 0.011 ----- ----- ----- ----- RESID 83 (S): ----- 0.199 ----- ----- ----- ----- RESID 84 (W): ----- -0.139 ----- ----- ----- ----- RESID 87 (P): ----- -0.147 ----- ----- ----- ----- RESID 89 (F): ----- -0.201 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 67 Average Difference: 0.062 +/- 0.163 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: 0.261 ppm Count: 2 Average Difference: 0.258 +/- 0.064 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.279 -0.019 RESID 6 (A): HA 4.574 4.574 4.476 0.098 RESID 7 (P): HA 4.332 4.332 4.489 -0.157 RESID 8 (E): HA 4.364 4.364 4.468 -0.104 RESID 9 (S): HA 4.518 4.518 4.552 -0.034 RESID 10 (A): HA 4.109 4.109 4.111 -0.002 RESID 11 (T): HA 3.817 3.817 3.984 -0.167 RESID 12 (E): HA 3.558 3.558 3.955 -0.397 RESID 13 (K): HA 3.886 3.886 4.122 -0.236 RESID 14 (V): HA 3.778 3.778 3.808 -0.030 RESID 15 (L): HA 3.971 3.971 4.001 -0.030 RESID 17 (A): HA 4.204 4.204 4.042 0.162 RESID 18 (L): HA 4.174 4.174 3.981 0.193 RESID 19 (Y): HA 3.976 3.976 4.253 -0.277 RESID 20 (A): HA 3.878 3.878 4.005 -0.127 RESID 21 (E): HA 3.984 3.984 4.088 -0.104 RESID 22 (I): HA 3.902 3.902 4.101 -0.199 RESID 23 (L): HA 4.129 4.129 4.197 -0.068 RESID 25 (V): HA 4.598 4.598 4.419 0.179 RESID 26 (E): HA 4.016 4.016 4.211 -0.195 RESID 27 (R): HA 4.471 4.471 4.511 -0.040 RESID 28 (V): HA 4.090 4.090 4.304 -0.214 RESID 30 (V): HA 3.570 3.570 3.931 -0.361 RESID 31 (D): HA 5.046 5.046 4.824 0.222 RESID 32 (D): HA 4.615 4.615 4.668 -0.053 RESID 33 (A): HA 4.101 4.101 4.511 -0.410 RESID 34 (F): HA 3.973 3.973 3.963 0.010 RESID 35 (H): HA 4.297 4.297 4.547 -0.250 RESID 36 (D): HA 4.515 4.515 4.679 -0.164 RESID 37 (L): HA 4.353 4.353 4.452 -0.099 RESID 37 (L): H 7.119 7.119 7.500 -0.381 RESID 42 (A): HA 4.210 4.210 4.190 0.020 RESID 43 (L): HA 4.139 4.139 4.204 -0.065 RESID 44 (A): HA 3.604 3.604 3.752 -0.148 RESID 45 (M): HA 4.171 4.171 4.056 0.115 RESID 46 (R): HA 4.177 4.177 4.090 0.087 RESID 47 (L): HA 3.886 3.886 4.090 -0.204 RESID 48 (I): HA 3.557 3.557 3.480 0.077 RESID 49 (A): HA 4.202 4.202 4.007 0.195 RESID 51 (I): HA 3.373 3.373 3.763 -0.390 RESID 52 (R): HA 4.070 4.070 4.278 -0.208 RESID 53 (E): HA 3.969 3.969 4.134 -0.165 RESID 54 (E): HA 4.362 4.362 4.283 0.079 RESID 55 (L): HA 4.682 4.682 4.573 0.109 RESID 57 (V): HA 4.417 4.417 4.578 -0.161 RESID 58 (D): HA 4.686 4.686 4.589 0.097 RESID 59 (L): HA 4.501 4.501 4.419 0.082 RESID 60 (P): HA 4.412 4.412 4.424 -0.012 RESID 62 (R): HA 4.059 4.059 3.917 0.142 RESID 63 (Q): HA 4.023 4.023 4.172 -0.149 RESID 64 (L): HA 3.862 3.862 4.069 -0.207 RESID 64 (L): H 7.215 7.215 7.236 -0.021 RESID 65 (F): HA 4.368 4.368 4.385 -0.017 RESID 66 (S): HA 4.372 4.372 4.433 -0.061 RESID 68 (P): HA 5.007 5.007 4.759 0.248 RESID 69 (T): HA 5.524 5.524 5.370 0.154 RESID 70 (P): HA 3.814 3.814 4.077 -0.263 RESID 71 (A): HA 4.129 4.129 4.196 -0.067 RESID 73 (V): HA 3.567 3.567 3.814 -0.247 RESID 74 (A): HA 3.777 3.777 4.036 -0.259 RESID 75 (R): HA 4.047 4.047 4.084 -0.037 RESID 77 (L): HA 3.980 3.980 4.305 -0.325 RESID 78 (A): HA 4.169 4.169 4.021 0.148 RESID 83 (S): HA 4.319 4.319 4.567 -0.248 RESID 84 (W): HA 4.678 4.678 4.210 0.468 RESID 87 (P): HA 4.329 4.329 4.459 -0.130 RESID 89 (F): HA 4.716 4.716 4.423 0.293 N HA C CA CB H RESID 6 (A): ----- 0.098 ----- ----- ----- ----- RESID 7 (P): ----- -0.157 ----- ----- ----- ----- RESID 8 (E): ----- -0.104 ----- ----- ----- ----- RESID 9 (S): ----- -0.034 ----- ----- ----- ----- RESID 10 (A): ----- -0.002 ----- ----- ----- ----- RESID 11 (T): ----- -0.167 ----- ----- ----- ----- RESID 12 (E): ----- -0.397 ----- ----- ----- ----- RESID 13 (K): ----- -0.236 ----- ----- ----- ----- RESID 14 (V): ----- -0.030 ----- ----- ----- ----- RESID 15 (L): ----- -0.030 ----- ----- ----- ----- RESID 17 (A): ----- 0.162 ----- ----- ----- ----- RESID 18 (L): ----- 0.193 ----- ----- ----- ----- RESID 19 (Y): ----- -0.277 ----- ----- ----- ----- RESID 20 (A): ----- -0.127 ----- ----- ----- ----- RESID 21 (E): ----- -0.104 ----- ----- ----- ----- RESID 22 (I): ----- -0.199 ----- ----- ----- ----- RESID 23 (L): ----- -0.068 ----- ----- ----- ----- RESID 25 (V): ----- 0.179 ----- ----- ----- ----- RESID 26 (E): ----- -0.195 ----- ----- ----- ----- RESID 27 (R): ----- -0.040 ----- ----- ----- ----- RESID 28 (V): ----- -0.214 ----- ----- ----- ----- RESID 30 (V): ----- -0.361 ----- ----- ----- ----- RESID 31 (D): ----- 0.222 ----- ----- ----- ----- RESID 32 (D): ----- -0.053 ----- ----- ----- ----- RESID 33 (A): ----- -0.410 ----- ----- ----- ----- RESID 34 (F): ----- 0.010 ----- ----- ----- ----- RESID 35 (H): ----- -0.250 ----- ----- ----- ----- RESID 36 (D): ----- -0.164 ----- ----- ----- ----- RESID 37 (L): ----- -0.099 ----- ----- ----- -0.381 RESID 42 (A): ----- 0.020 ----- ----- ----- ----- RESID 43 (L): ----- -0.065 ----- ----- ----- ----- RESID 44 (A): ----- -0.148 ----- ----- ----- ----- RESID 45 (M): ----- 0.115 ----- ----- ----- ----- RESID 46 (R): ----- 0.087 ----- ----- ----- ----- RESID 47 (L): ----- -0.204 ----- ----- ----- ----- RESID 48 (I): ----- 0.077 ----- ----- ----- ----- RESID 49 (A): ----- 0.195 ----- ----- ----- ----- RESID 51 (I): ----- -0.390 ----- ----- ----- ----- RESID 52 (R): ----- -0.208 ----- ----- ----- ----- RESID 53 (E): ----- -0.165 ----- ----- ----- ----- RESID 54 (E): ----- 0.079 ----- ----- ----- ----- RESID 55 (L): ----- 0.109 ----- ----- ----- ----- RESID 57 (V): ----- -0.161 ----- ----- ----- ----- RESID 58 (D): ----- 0.097 ----- ----- ----- ----- RESID 59 (L): ----- 0.082 ----- ----- ----- ----- RESID 60 (P): ----- -0.012 ----- ----- ----- ----- RESID 62 (R): ----- 0.142 ----- ----- ----- ----- RESID 63 (Q): ----- -0.149 ----- ----- ----- ----- RESID 64 (L): ----- -0.207 ----- ----- ----- -0.021 RESID 65 (F): ----- -0.017 ----- ----- ----- ----- RESID 66 (S): ----- -0.061 ----- ----- ----- ----- RESID 68 (P): ----- 0.248 ----- ----- ----- ----- RESID 69 (T): ----- 0.154 ----- ----- ----- ----- RESID 70 (P): ----- -0.263 ----- ----- ----- ----- RESID 71 (A): ----- -0.067 ----- ----- ----- ----- RESID 73 (V): ----- -0.247 ----- ----- ----- ----- RESID 74 (A): ----- -0.259 ----- ----- ----- ----- RESID 75 (R): ----- -0.037 ----- ----- ----- ----- RESID 77 (L): ----- -0.325 ----- ----- ----- ----- RESID 78 (A): ----- 0.148 ----- ----- ----- ----- RESID 83 (S): ----- -0.248 ----- ----- ----- ----- RESID 84 (W): ----- 0.468 ----- ----- ----- ----- RESID 87 (P): ----- -0.130 ----- ----- ----- ----- RESID 89 (F): ----- 0.293 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 67 Average Difference: 0.051 +/- 0.188 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: 0.270 ppm Count: 2 Average Difference: 0.201 +/- 0.255 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.415 -0.155 RESID 6 (A): HA 4.574 4.574 4.406 0.168 RESID 7 (P): HA 4.332 4.332 4.479 -0.147 RESID 8 (E): HA 4.364 4.364 4.292 0.072 RESID 9 (S): HA 4.518 4.518 4.531 -0.013 RESID 10 (A): HA 4.109 4.109 4.049 0.060 RESID 11 (T): HA 3.817 3.817 4.021 -0.204 RESID 12 (E): HA 3.558 3.558 4.000 -0.442 RESID 13 (K): HA 3.886 3.886 4.014 -0.128 RESID 14 (V): HA 3.778 3.778 3.773 0.005 RESID 15 (L): HA 3.971 3.971 3.960 0.011 RESID 17 (A): HA 4.204 4.204 4.024 0.180 RESID 18 (L): HA 4.174 4.174 3.992 0.182 RESID 19 (Y): HA 3.976 3.976 4.255 -0.279 RESID 20 (A): HA 3.878 3.878 3.962 -0.084 RESID 21 (E): HA 3.984 3.984 4.113 -0.129 RESID 22 (I): HA 3.902 3.902 4.061 -0.159 RESID 23 (L): HA 4.129 4.129 4.128 0.001 RESID 25 (V): HA 4.598 4.598 4.504 0.094 RESID 26 (E): HA 4.016 4.016 4.165 -0.149 RESID 27 (R): HA 4.471 4.471 4.625 -0.154 RESID 28 (V): HA 4.090 4.090 4.579 -0.489 RESID 30 (V): HA 3.570 3.570 4.023 -0.453 RESID 31 (D): HA 5.046 5.046 4.835 0.211 RESID 32 (D): HA 4.615 4.615 4.630 -0.015 RESID 33 (A): HA 4.101 4.101 4.473 -0.372 RESID 34 (F): HA 3.973 3.973 3.882 0.091 RESID 35 (H): HA 4.297 4.297 4.560 -0.263 RESID 36 (D): HA 4.515 4.515 4.519 -0.004 RESID 37 (L): HA 4.353 4.353 4.210 0.143 RESID 37 (L): H 7.119 7.119 7.462 -0.343 RESID 42 (A): HA 4.210 4.210 4.261 -0.051 RESID 43 (L): HA 4.139 4.139 4.203 -0.064 RESID 44 (A): HA 3.604 3.604 3.948 -0.344 RESID 45 (M): HA 4.171 4.171 3.974 0.197 RESID 46 (R): HA 4.177 4.177 4.104 0.073 RESID 47 (L): HA 3.886 3.886 4.114 -0.228 RESID 48 (I): HA 3.557 3.557 3.465 0.092 RESID 49 (A): HA 4.202 4.202 4.005 0.198 RESID 51 (I): HA 3.373 3.373 3.701 -0.328 RESID 52 (R): HA 4.070 4.070 4.286 -0.216 RESID 53 (E): HA 3.969 3.969 4.197 -0.228 RESID 54 (E): HA 4.362 4.362 4.275 0.087 RESID 55 (L): HA 4.682 4.682 4.574 0.108 RESID 57 (V): HA 4.417 4.417 4.405 0.012 RESID 58 (D): HA 4.686 4.686 4.598 0.088 RESID 59 (L): HA 4.501 4.501 4.408 0.093 RESID 60 (P): HA 4.412 4.412 4.395 0.017 RESID 62 (R): HA 4.059 4.059 3.931 0.128 RESID 63 (Q): HA 4.023 4.023 4.058 -0.035 RESID 64 (L): HA 3.862 3.862 4.038 -0.176 RESID 64 (L): H 7.215 7.215 7.299 -0.084 RESID 65 (F): HA 4.368 4.368 4.416 -0.048 RESID 66 (S): HA 4.372 4.372 4.444 -0.072 RESID 68 (P): HA 5.007 5.007 4.884 0.123 RESID 69 (T): HA 5.524 5.524 5.622 -0.098 RESID 70 (P): HA 3.814 3.814 4.239 -0.425 RESID 71 (A): HA 4.129 4.129 4.241 -0.112 RESID 73 (V): HA 3.567 3.567 3.758 -0.191 RESID 74 (A): HA 3.777 3.777 4.059 -0.282 RESID 75 (R): HA 4.047 4.047 4.123 -0.076 RESID 77 (L): HA 3.980 3.980 4.375 -0.395 RESID 78 (A): HA 4.169 4.169 3.984 0.185 RESID 83 (S): HA 4.319 4.319 4.175 0.144 RESID 84 (W): HA 4.678 4.678 4.894 -0.216 RESID 87 (P): HA 4.329 4.329 4.440 -0.111 RESID 89 (F): HA 4.716 4.716 4.886 -0.170 N HA C CA CB H RESID 6 (A): ----- 0.168 ----- ----- ----- ----- RESID 7 (P): ----- -0.147 ----- ----- ----- ----- RESID 8 (E): ----- 0.072 ----- ----- ----- ----- RESID 9 (S): ----- -0.013 ----- ----- ----- ----- RESID 10 (A): ----- 0.060 ----- ----- ----- ----- RESID 11 (T): ----- -0.204 ----- ----- ----- ----- RESID 12 (E): ----- -0.442 ----- ----- ----- ----- RESID 13 (K): ----- -0.128 ----- ----- ----- ----- RESID 14 (V): ----- 0.005 ----- ----- ----- ----- RESID 15 (L): ----- 0.011 ----- ----- ----- ----- RESID 17 (A): ----- 0.180 ----- ----- ----- ----- RESID 18 (L): ----- 0.182 ----- ----- ----- ----- RESID 19 (Y): ----- -0.279 ----- ----- ----- ----- RESID 20 (A): ----- -0.084 ----- ----- ----- ----- RESID 21 (E): ----- -0.129 ----- ----- ----- ----- RESID 22 (I): ----- -0.159 ----- ----- ----- ----- RESID 23 (L): ----- 0.001 ----- ----- ----- ----- RESID 25 (V): ----- 0.094 ----- ----- ----- ----- RESID 26 (E): ----- -0.149 ----- ----- ----- ----- RESID 27 (R): ----- -0.154 ----- ----- ----- ----- RESID 28 (V): ----- -0.489 ----- ----- ----- ----- RESID 30 (V): ----- -0.453 ----- ----- ----- ----- RESID 31 (D): ----- 0.211 ----- ----- ----- ----- RESID 32 (D): ----- -0.015 ----- ----- ----- ----- RESID 33 (A): ----- -0.372 ----- ----- ----- ----- RESID 34 (F): ----- 0.091 ----- ----- ----- ----- RESID 35 (H): ----- -0.263 ----- ----- ----- ----- RESID 36 (D): ----- -0.004 ----- ----- ----- ----- RESID 37 (L): ----- 0.143 ----- ----- ----- -0.343 RESID 42 (A): ----- -0.051 ----- ----- ----- ----- RESID 43 (L): ----- -0.064 ----- ----- ----- ----- RESID 44 (A): ----- -0.344 ----- ----- ----- ----- RESID 45 (M): ----- 0.197 ----- ----- ----- ----- RESID 46 (R): ----- 0.073 ----- ----- ----- ----- RESID 47 (L): ----- -0.228 ----- ----- ----- ----- RESID 48 (I): ----- 0.092 ----- ----- ----- ----- RESID 49 (A): ----- 0.198 ----- ----- ----- ----- RESID 51 (I): ----- -0.328 ----- ----- ----- ----- RESID 52 (R): ----- -0.216 ----- ----- ----- ----- RESID 53 (E): ----- -0.228 ----- ----- ----- ----- RESID 54 (E): ----- 0.087 ----- ----- ----- ----- RESID 55 (L): ----- 0.108 ----- ----- ----- ----- RESID 57 (V): ----- 0.012 ----- ----- ----- ----- RESID 58 (D): ----- 0.088 ----- ----- ----- ----- RESID 59 (L): ----- 0.093 ----- ----- ----- ----- RESID 60 (P): ----- 0.017 ----- ----- ----- ----- RESID 62 (R): ----- 0.128 ----- ----- ----- ----- RESID 63 (Q): ----- -0.035 ----- ----- ----- ----- RESID 64 (L): ----- -0.176 ----- ----- ----- -0.084 RESID 65 (F): ----- -0.048 ----- ----- ----- ----- RESID 66 (S): ----- -0.072 ----- ----- ----- ----- RESID 68 (P): ----- 0.123 ----- ----- ----- ----- RESID 69 (T): ----- -0.098 ----- ----- ----- ----- RESID 70 (P): ----- -0.425 ----- ----- ----- ----- RESID 71 (A): ----- -0.112 ----- ----- ----- ----- RESID 73 (V): ----- -0.191 ----- ----- ----- ----- RESID 74 (A): ----- -0.282 ----- ----- ----- ----- RESID 75 (R): ----- -0.076 ----- ----- ----- ----- RESID 77 (L): ----- -0.395 ----- ----- ----- ----- RESID 78 (A): ----- 0.185 ----- ----- ----- ----- RESID 83 (S): ----- 0.144 ----- ----- ----- ----- RESID 84 (W): ----- -0.216 ----- ----- ----- ----- RESID 87 (P): ----- -0.111 ----- ----- ----- ----- RESID 89 (F): ----- -0.170 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 67 Average Difference: 0.065 +/- 0.187 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: 0.250 ppm Count: 2 Average Difference: 0.214 +/- 0.183 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.412 -0.152 RESID 6 (A): HA 4.574 4.574 4.506 0.068 RESID 7 (P): HA 4.332 4.332 4.494 -0.162 RESID 8 (E): HA 4.364 4.364 4.188 0.176 RESID 9 (S): HA 4.518 4.518 4.717 -0.199 RESID 10 (A): HA 4.109 4.109 4.045 0.064 RESID 11 (T): HA 3.817 3.817 3.948 -0.131 RESID 12 (E): HA 3.558 3.558 3.988 -0.430 RESID 13 (K): HA 3.886 3.886 4.124 -0.238 RESID 14 (V): HA 3.778 3.778 3.704 0.074 RESID 15 (L): HA 3.971 3.971 4.023 -0.052 RESID 17 (A): HA 4.204 4.204 4.162 0.042 RESID 18 (L): HA 4.174 4.174 4.406 -0.232 RESID 19 (Y): HA 3.976 3.976 4.219 -0.243 RESID 20 (A): HA 3.878 3.878 4.002 -0.124 RESID 21 (E): HA 3.984 3.984 4.165 -0.181 RESID 22 (I): HA 3.902 3.902 4.096 -0.194 RESID 23 (L): HA 4.129 4.129 4.150 -0.021 RESID 25 (V): HA 4.598 4.598 4.450 0.148 RESID 26 (E): HA 4.016 4.016 4.311 -0.295 RESID 27 (R): HA 4.471 4.471 4.594 -0.123 RESID 28 (V): HA 4.090 4.090 4.272 -0.182 RESID 30 (V): HA 3.570 3.570 3.954 -0.384 RESID 31 (D): HA 5.046 5.046 4.707 0.339 RESID 32 (D): HA 4.615 4.615 4.687 -0.072 RESID 33 (A): HA 4.101 4.101 4.463 -0.362 RESID 34 (F): HA 3.973 3.973 4.039 -0.066 RESID 35 (H): HA 4.297 4.297 4.511 -0.214 RESID 36 (D): HA 4.515 4.515 4.543 -0.028 RESID 37 (L): HA 4.353 4.353 4.286 0.067 RESID 37 (L): H 7.119 7.119 7.579 -0.460 RESID 42 (A): HA 4.210 4.210 4.259 -0.049 RESID 43 (L): HA 4.139 4.139 4.154 -0.015 RESID 44 (A): HA 3.604 3.604 3.529 0.075 RESID 45 (M): HA 4.171 4.171 3.978 0.193 RESID 46 (R): HA 4.177 4.177 4.175 0.002 RESID 47 (L): HA 3.886 3.886 4.072 -0.186 RESID 48 (I): HA 3.557 3.557 3.440 0.117 RESID 49 (A): HA 4.202 4.202 3.910 0.292 RESID 51 (I): HA 3.373 3.373 3.664 -0.291 RESID 52 (R): HA 4.070 4.070 4.273 -0.203 RESID 53 (E): HA 3.969 3.969 4.192 -0.223 RESID 54 (E): HA 4.362 4.362 4.280 0.082 RESID 55 (L): HA 4.682 4.682 4.552 0.130 RESID 57 (V): HA 4.417 4.417 4.402 0.015 RESID 58 (D): HA 4.686 4.686 4.552 0.134 RESID 59 (L): HA 4.501 4.501 4.340 0.161 RESID 60 (P): HA 4.412 4.412 4.431 -0.019 RESID 62 (R): HA 4.059 4.059 4.093 -0.034 RESID 63 (Q): HA 4.023 4.023 4.140 -0.117 RESID 64 (L): HA 3.862 3.862 4.079 -0.217 RESID 64 (L): H 7.215 7.215 7.339 -0.124 RESID 65 (F): HA 4.368 4.368 4.369 -0.001 RESID 66 (S): HA 4.372 4.372 4.399 -0.027 RESID 68 (P): HA 5.007 5.007 5.009 -0.002 RESID 69 (T): HA 5.524 5.524 5.315 0.209 RESID 70 (P): HA 3.814 3.814 4.127 -0.313 RESID 71 (A): HA 4.129 4.129 4.248 -0.119 RESID 73 (V): HA 3.567 3.567 3.799 -0.232 RESID 74 (A): HA 3.777 3.777 4.004 -0.227 RESID 75 (R): HA 4.047 4.047 4.071 -0.024 RESID 77 (L): HA 3.980 3.980 4.176 -0.196 RESID 78 (A): HA 4.169 4.169 4.099 0.070 RESID 83 (S): HA 4.319 4.319 4.582 -0.263 RESID 84 (W): HA 4.678 4.678 4.713 -0.035 RESID 87 (P): HA 4.329 4.329 4.418 -0.089 RESID 89 (F): HA 4.716 4.716 4.576 0.140 N HA C CA CB H RESID 6 (A): ----- 0.068 ----- ----- ----- ----- RESID 7 (P): ----- -0.162 ----- ----- ----- ----- RESID 8 (E): ----- 0.176 ----- ----- ----- ----- RESID 9 (S): ----- -0.199 ----- ----- ----- ----- RESID 10 (A): ----- 0.064 ----- ----- ----- ----- RESID 11 (T): ----- -0.131 ----- ----- ----- ----- RESID 12 (E): ----- -0.430 ----- ----- ----- ----- RESID 13 (K): ----- -0.238 ----- ----- ----- ----- RESID 14 (V): ----- 0.074 ----- ----- ----- ----- RESID 15 (L): ----- -0.052 ----- ----- ----- ----- RESID 17 (A): ----- 0.042 ----- ----- ----- ----- RESID 18 (L): ----- -0.232 ----- ----- ----- ----- RESID 19 (Y): ----- -0.243 ----- ----- ----- ----- RESID 20 (A): ----- -0.124 ----- ----- ----- ----- RESID 21 (E): ----- -0.181 ----- ----- ----- ----- RESID 22 (I): ----- -0.194 ----- ----- ----- ----- RESID 23 (L): ----- -0.021 ----- ----- ----- ----- RESID 25 (V): ----- 0.148 ----- ----- ----- ----- RESID 26 (E): ----- -0.295 ----- ----- ----- ----- RESID 27 (R): ----- -0.123 ----- ----- ----- ----- RESID 28 (V): ----- -0.182 ----- ----- ----- ----- RESID 30 (V): ----- -0.384 ----- ----- ----- ----- RESID 31 (D): ----- 0.339 ----- ----- ----- ----- RESID 32 (D): ----- -0.072 ----- ----- ----- ----- RESID 33 (A): ----- -0.362 ----- ----- ----- ----- RESID 34 (F): ----- -0.066 ----- ----- ----- ----- RESID 35 (H): ----- -0.214 ----- ----- ----- ----- RESID 36 (D): ----- -0.028 ----- ----- ----- ----- RESID 37 (L): ----- 0.067 ----- ----- ----- -0.460 RESID 42 (A): ----- -0.049 ----- ----- ----- ----- RESID 43 (L): ----- -0.015 ----- ----- ----- ----- RESID 44 (A): ----- 0.075 ----- ----- ----- ----- RESID 45 (M): ----- 0.193 ----- ----- ----- ----- RESID 46 (R): ----- 0.002 ----- ----- ----- ----- RESID 47 (L): ----- -0.186 ----- ----- ----- ----- RESID 48 (I): ----- 0.117 ----- ----- ----- ----- RESID 49 (A): ----- 0.292 ----- ----- ----- ----- RESID 51 (I): ----- -0.291 ----- ----- ----- ----- RESID 52 (R): ----- -0.203 ----- ----- ----- ----- RESID 53 (E): ----- -0.223 ----- ----- ----- ----- RESID 54 (E): ----- 0.082 ----- ----- ----- ----- RESID 55 (L): ----- 0.130 ----- ----- ----- ----- RESID 57 (V): ----- 0.015 ----- ----- ----- ----- RESID 58 (D): ----- 0.134 ----- ----- ----- ----- RESID 59 (L): ----- 0.161 ----- ----- ----- ----- RESID 60 (P): ----- -0.019 ----- ----- ----- ----- RESID 62 (R): ----- -0.034 ----- ----- ----- ----- RESID 63 (Q): ----- -0.117 ----- ----- ----- ----- RESID 64 (L): ----- -0.217 ----- ----- ----- -0.124 RESID 65 (F): ----- -0.001 ----- ----- ----- ----- RESID 66 (S): ----- -0.027 ----- ----- ----- ----- RESID 68 (P): ----- -0.002 ----- ----- ----- ----- RESID 69 (T): ----- 0.209 ----- ----- ----- ----- RESID 70 (P): ----- -0.313 ----- ----- ----- ----- RESID 71 (A): ----- -0.119 ----- ----- ----- ----- RESID 73 (V): ----- -0.232 ----- ----- ----- ----- RESID 74 (A): ----- -0.227 ----- ----- ----- ----- RESID 75 (R): ----- -0.024 ----- ----- ----- ----- RESID 77 (L): ----- -0.196 ----- ----- ----- ----- RESID 78 (A): ----- 0.070 ----- ----- ----- ----- RESID 83 (S): ----- -0.263 ----- ----- ----- ----- RESID 84 (W): ----- -0.035 ----- ----- ----- ----- RESID 87 (P): ----- -0.089 ----- ----- ----- ----- RESID 89 (F): ----- 0.140 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 67 Average Difference: 0.060 +/- 0.171 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: 0.337 ppm Count: 2 Average Difference: 0.292 +/- 0.237 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.410 -0.150 RESID 6 (A): HA 4.574 4.574 4.510 0.064 RESID 7 (P): HA 4.332 4.332 4.494 -0.162 RESID 8 (E): HA 4.364 4.364 4.583 -0.220 RESID 9 (S): HA 4.518 4.518 4.636 -0.118 RESID 10 (A): HA 4.109 4.109 4.140 -0.031 RESID 11 (T): HA 3.817 3.817 3.877 -0.060 RESID 12 (E): HA 3.558 3.558 3.951 -0.393 RESID 13 (K): HA 3.886 3.886 4.100 -0.214 RESID 14 (V): HA 3.778 3.778 3.810 -0.032 RESID 15 (L): HA 3.971 3.971 4.011 -0.040 RESID 17 (A): HA 4.204 4.204 4.078 0.126 RESID 18 (L): HA 4.174 4.174 4.044 0.130 RESID 19 (Y): HA 3.976 3.976 4.200 -0.224 RESID 20 (A): HA 3.878 3.878 3.987 -0.109 RESID 21 (E): HA 3.984 3.984 4.089 -0.105 RESID 22 (I): HA 3.902 3.902 4.056 -0.154 RESID 23 (L): HA 4.129 4.129 4.196 -0.067 RESID 25 (V): HA 4.598 4.598 4.490 0.108 RESID 26 (E): HA 4.016 4.016 4.203 -0.187 RESID 27 (R): HA 4.471 4.471 4.609 -0.138 RESID 28 (V): HA 4.090 4.090 4.534 -0.444 RESID 30 (V): HA 3.570 3.570 3.985 -0.415 RESID 31 (D): HA 5.046 5.046 4.748 0.298 RESID 32 (D): HA 4.615 4.615 4.562 0.053 RESID 33 (A): HA 4.101 4.101 4.450 -0.349 RESID 34 (F): HA 3.973 3.973 3.995 -0.022 RESID 35 (H): HA 4.297 4.297 4.588 -0.291 RESID 36 (D): HA 4.515 4.515 4.601 -0.086 RESID 37 (L): HA 4.353 4.353 4.303 0.050 RESID 37 (L): H 7.119 7.119 7.441 -0.322 RESID 42 (A): HA 4.210 4.210 4.234 -0.024 RESID 43 (L): HA 4.139 4.139 4.057 0.082 RESID 44 (A): HA 3.604 3.604 3.630 -0.026 RESID 45 (M): HA 4.171 4.171 3.972 0.199 RESID 46 (R): HA 4.177 4.177 4.165 0.012 RESID 47 (L): HA 3.886 3.886 4.098 -0.212 RESID 48 (I): HA 3.557 3.557 3.461 0.096 RESID 49 (A): HA 4.202 4.202 3.942 0.260 RESID 51 (I): HA 3.373 3.373 3.613 -0.240 RESID 52 (R): HA 4.070 4.070 4.243 -0.173 RESID 53 (E): HA 3.969 3.969 4.214 -0.245 RESID 54 (E): HA 4.362 4.362 4.341 0.021 RESID 55 (L): HA 4.682 4.682 4.528 0.154 RESID 57 (V): HA 4.417 4.417 4.525 -0.108 RESID 58 (D): HA 4.686 4.686 4.528 0.158 RESID 59 (L): HA 4.501 4.501 4.321 0.180 RESID 60 (P): HA 4.412 4.412 4.395 0.017 RESID 62 (R): HA 4.059 4.059 3.944 0.115 RESID 63 (Q): HA 4.023 4.023 4.116 -0.093 RESID 64 (L): HA 3.862 3.862 4.154 -0.292 RESID 64 (L): H 7.215 7.215 7.161 0.054 RESID 65 (F): HA 4.368 4.368 4.330 0.038 RESID 66 (S): HA 4.372 4.372 4.457 -0.085 RESID 68 (P): HA 5.007 5.007 4.772 0.235 RESID 69 (T): HA 5.524 5.524 5.655 -0.131 RESID 70 (P): HA 3.814 3.814 4.114 -0.300 RESID 71 (A): HA 4.129 4.129 4.123 0.006 RESID 73 (V): HA 3.567 3.567 3.773 -0.206 RESID 74 (A): HA 3.777 3.777 3.978 -0.201 RESID 75 (R): HA 4.047 4.047 4.100 -0.053 RESID 77 (L): HA 3.980 3.980 4.189 -0.209 RESID 78 (A): HA 4.169 4.169 4.076 0.093 RESID 83 (S): HA 4.319 4.319 4.573 -0.254 RESID 84 (W): HA 4.678 4.678 4.644 0.034 RESID 87 (P): HA 4.329 4.329 4.396 -0.067 RESID 89 (F): HA 4.716 4.716 4.844 -0.128 N HA C CA CB H RESID 6 (A): ----- 0.064 ----- ----- ----- ----- RESID 7 (P): ----- -0.162 ----- ----- ----- ----- RESID 8 (E): ----- -0.220 ----- ----- ----- ----- RESID 9 (S): ----- -0.118 ----- ----- ----- ----- RESID 10 (A): ----- -0.031 ----- ----- ----- ----- RESID 11 (T): ----- -0.060 ----- ----- ----- ----- RESID 12 (E): ----- -0.393 ----- ----- ----- ----- RESID 13 (K): ----- -0.214 ----- ----- ----- ----- RESID 14 (V): ----- -0.032 ----- ----- ----- ----- RESID 15 (L): ----- -0.040 ----- ----- ----- ----- RESID 17 (A): ----- 0.126 ----- ----- ----- ----- RESID 18 (L): ----- 0.130 ----- ----- ----- ----- RESID 19 (Y): ----- -0.224 ----- ----- ----- ----- RESID 20 (A): ----- -0.109 ----- ----- ----- ----- RESID 21 (E): ----- -0.105 ----- ----- ----- ----- RESID 22 (I): ----- -0.154 ----- ----- ----- ----- RESID 23 (L): ----- -0.067 ----- ----- ----- ----- RESID 25 (V): ----- 0.108 ----- ----- ----- ----- RESID 26 (E): ----- -0.187 ----- ----- ----- ----- RESID 27 (R): ----- -0.138 ----- ----- ----- ----- RESID 28 (V): ----- -0.444 ----- ----- ----- ----- RESID 30 (V): ----- -0.415 ----- ----- ----- ----- RESID 31 (D): ----- 0.298 ----- ----- ----- ----- RESID 32 (D): ----- 0.053 ----- ----- ----- ----- RESID 33 (A): ----- -0.349 ----- ----- ----- ----- RESID 34 (F): ----- -0.022 ----- ----- ----- ----- RESID 35 (H): ----- -0.291 ----- ----- ----- ----- RESID 36 (D): ----- -0.086 ----- ----- ----- ----- RESID 37 (L): ----- 0.050 ----- ----- ----- -0.322 RESID 42 (A): ----- -0.024 ----- ----- ----- ----- RESID 43 (L): ----- 0.082 ----- ----- ----- ----- RESID 44 (A): ----- -0.026 ----- ----- ----- ----- RESID 45 (M): ----- 0.199 ----- ----- ----- ----- RESID 46 (R): ----- 0.012 ----- ----- ----- ----- RESID 47 (L): ----- -0.212 ----- ----- ----- ----- RESID 48 (I): ----- 0.096 ----- ----- ----- ----- RESID 49 (A): ----- 0.260 ----- ----- ----- ----- RESID 51 (I): ----- -0.240 ----- ----- ----- ----- RESID 52 (R): ----- -0.173 ----- ----- ----- ----- RESID 53 (E): ----- -0.245 ----- ----- ----- ----- RESID 54 (E): ----- 0.021 ----- ----- ----- ----- RESID 55 (L): ----- 0.154 ----- ----- ----- ----- RESID 57 (V): ----- -0.108 ----- ----- ----- ----- RESID 58 (D): ----- 0.158 ----- ----- ----- ----- RESID 59 (L): ----- 0.180 ----- ----- ----- ----- RESID 60 (P): ----- 0.017 ----- ----- ----- ----- RESID 62 (R): ----- 0.115 ----- ----- ----- ----- RESID 63 (Q): ----- -0.093 ----- ----- ----- ----- RESID 64 (L): ----- -0.292 ----- ----- ----- 0.054 RESID 65 (F): ----- 0.038 ----- ----- ----- ----- RESID 66 (S): ----- -0.085 ----- ----- ----- ----- RESID 68 (P): ----- 0.235 ----- ----- ----- ----- RESID 69 (T): ----- -0.131 ----- ----- ----- ----- RESID 70 (P): ----- -0.300 ----- ----- ----- ----- RESID 71 (A): ----- 0.006 ----- ----- ----- ----- RESID 73 (V): ----- -0.206 ----- ----- ----- ----- RESID 74 (A): ----- -0.201 ----- ----- ----- ----- RESID 75 (R): ----- -0.053 ----- ----- ----- ----- RESID 77 (L): ----- -0.209 ----- ----- ----- ----- RESID 78 (A): ----- 0.093 ----- ----- ----- ----- RESID 83 (S): ----- -0.254 ----- ----- ----- ----- RESID 84 (W): ----- 0.034 ----- ----- ----- ----- RESID 87 (P): ----- -0.067 ----- ----- ----- ----- RESID 89 (F): ----- -0.128 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 67 Average Difference: 0.062 +/- 0.172 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: 0.231 ppm Count: 2 Average Difference: 0.134 +/- 0.265 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.381 -0.121 RESID 6 (A): HA 4.574 4.574 4.522 0.052 RESID 7 (P): HA 4.332 4.332 4.500 -0.168 RESID 8 (E): HA 4.364 4.364 4.528 -0.164 RESID 9 (S): HA 4.518 4.518 4.575 -0.057 RESID 10 (A): HA 4.109 4.109 4.103 0.006 RESID 11 (T): HA 3.817 3.817 3.935 -0.118 RESID 12 (E): HA 3.558 3.558 3.918 -0.360 RESID 13 (K): HA 3.886 3.886 4.047 -0.161 RESID 14 (V): HA 3.778 3.778 3.768 0.010 RESID 15 (L): HA 3.971 3.971 4.220 -0.249 RESID 17 (A): HA 4.204 4.204 4.046 0.158 RESID 18 (L): HA 4.174 4.174 4.135 0.039 RESID 19 (Y): HA 3.976 3.976 4.177 -0.201 RESID 20 (A): HA 3.878 3.878 4.017 -0.139 RESID 21 (E): HA 3.984 3.984 4.184 -0.200 RESID 22 (I): HA 3.902 3.902 4.015 -0.113 RESID 23 (L): HA 4.129 4.129 4.128 0.001 RESID 25 (V): HA 4.598 4.598 4.434 0.164 RESID 26 (E): HA 4.016 4.016 4.200 -0.184 RESID 27 (R): HA 4.471 4.471 4.474 -0.003 RESID 28 (V): HA 4.090 4.090 4.452 -0.362 RESID 30 (V): HA 3.570 3.570 3.738 -0.168 RESID 31 (D): HA 5.046 5.046 4.649 0.397 RESID 32 (D): HA 4.615 4.615 4.695 -0.080 RESID 33 (A): HA 4.101 4.101 4.332 -0.231 RESID 34 (F): HA 3.973 3.973 4.071 -0.098 RESID 35 (H): HA 4.297 4.297 4.612 -0.315 RESID 36 (D): HA 4.515 4.515 4.598 -0.083 RESID 37 (L): HA 4.353 4.353 4.288 0.065 RESID 37 (L): H 7.119 7.119 7.543 -0.424 RESID 42 (A): HA 4.210 4.210 4.215 -0.005 RESID 43 (L): HA 4.139 4.139 4.093 0.046 RESID 44 (A): HA 3.604 3.604 3.712 -0.108 RESID 45 (M): HA 4.171 4.171 4.103 0.068 RESID 46 (R): HA 4.177 4.177 4.144 0.033 RESID 47 (L): HA 3.886 3.886 4.083 -0.197 RESID 48 (I): HA 3.557 3.557 3.479 0.078 RESID 49 (A): HA 4.202 4.202 4.006 0.196 RESID 51 (I): HA 3.373 3.373 3.704 -0.331 RESID 52 (R): HA 4.070 4.070 4.263 -0.193 RESID 53 (E): HA 3.969 3.969 4.134 -0.165 RESID 54 (E): HA 4.362 4.362 4.250 0.112 RESID 55 (L): HA 4.682 4.682 4.581 0.101 RESID 57 (V): HA 4.417 4.417 4.466 -0.049 RESID 58 (D): HA 4.686 4.686 4.671 0.015 RESID 59 (L): HA 4.501 4.501 4.465 0.036 RESID 60 (P): HA 4.412 4.412 4.405 0.007 RESID 62 (R): HA 4.059 4.059 4.051 0.008 RESID 63 (Q): HA 4.023 4.023 4.155 -0.132 RESID 64 (L): HA 3.862 3.862 4.045 -0.183 RESID 64 (L): H 7.215 7.215 7.268 -0.053 RESID 65 (F): HA 4.368 4.368 4.386 -0.018 RESID 66 (S): HA 4.372 4.372 4.482 -0.110 RESID 68 (P): HA 5.007 5.007 4.698 0.309 RESID 69 (T): HA 5.524 5.524 5.372 0.152 RESID 70 (P): HA 3.814 3.814 4.166 -0.352 RESID 71 (A): HA 4.129 4.129 4.208 -0.079 RESID 73 (V): HA 3.567 3.567 3.709 -0.142 RESID 74 (A): HA 3.777 3.777 4.005 -0.228 RESID 75 (R): HA 4.047 4.047 4.053 -0.006 RESID 77 (L): HA 3.980 3.980 4.262 -0.282 RESID 78 (A): HA 4.169 4.169 4.085 0.084 RESID 83 (S): HA 4.319 4.319 4.231 0.088 RESID 84 (W): HA 4.678 4.678 4.977 -0.299 RESID 87 (P): HA 4.329 4.329 4.122 0.207 RESID 89 (F): HA 4.716 4.716 4.582 0.134 N HA C CA CB H RESID 6 (A): ----- 0.052 ----- ----- ----- ----- RESID 7 (P): ----- -0.168 ----- ----- ----- ----- RESID 8 (E): ----- -0.164 ----- ----- ----- ----- RESID 9 (S): ----- -0.057 ----- ----- ----- ----- RESID 10 (A): ----- 0.006 ----- ----- ----- ----- RESID 11 (T): ----- -0.118 ----- ----- ----- ----- RESID 12 (E): ----- -0.360 ----- ----- ----- ----- RESID 13 (K): ----- -0.161 ----- ----- ----- ----- RESID 14 (V): ----- 0.010 ----- ----- ----- ----- RESID 15 (L): ----- -0.249 ----- ----- ----- ----- RESID 17 (A): ----- 0.158 ----- ----- ----- ----- RESID 18 (L): ----- 0.039 ----- ----- ----- ----- RESID 19 (Y): ----- -0.201 ----- ----- ----- ----- RESID 20 (A): ----- -0.139 ----- ----- ----- ----- RESID 21 (E): ----- -0.200 ----- ----- ----- ----- RESID 22 (I): ----- -0.113 ----- ----- ----- ----- RESID 23 (L): ----- 0.001 ----- ----- ----- ----- RESID 25 (V): ----- 0.164 ----- ----- ----- ----- RESID 26 (E): ----- -0.184 ----- ----- ----- ----- RESID 27 (R): ----- -0.003 ----- ----- ----- ----- RESID 28 (V): ----- -0.362 ----- ----- ----- ----- RESID 30 (V): ----- -0.168 ----- ----- ----- ----- RESID 31 (D): ----- 0.397 ----- ----- ----- ----- RESID 32 (D): ----- -0.080 ----- ----- ----- ----- RESID 33 (A): ----- -0.231 ----- ----- ----- ----- RESID 34 (F): ----- -0.098 ----- ----- ----- ----- RESID 35 (H): ----- -0.315 ----- ----- ----- ----- RESID 36 (D): ----- -0.083 ----- ----- ----- ----- RESID 37 (L): ----- 0.065 ----- ----- ----- -0.424 RESID 42 (A): ----- -0.005 ----- ----- ----- ----- RESID 43 (L): ----- 0.046 ----- ----- ----- ----- RESID 44 (A): ----- -0.108 ----- ----- ----- ----- RESID 45 (M): ----- 0.068 ----- ----- ----- ----- RESID 46 (R): ----- 0.033 ----- ----- ----- ----- RESID 47 (L): ----- -0.197 ----- ----- ----- ----- RESID 48 (I): ----- 0.078 ----- ----- ----- ----- RESID 49 (A): ----- 0.196 ----- ----- ----- ----- RESID 51 (I): ----- -0.331 ----- ----- ----- ----- RESID 52 (R): ----- -0.193 ----- ----- ----- ----- RESID 53 (E): ----- -0.165 ----- ----- ----- ----- RESID 54 (E): ----- 0.112 ----- ----- ----- ----- RESID 55 (L): ----- 0.101 ----- ----- ----- ----- RESID 57 (V): ----- -0.049 ----- ----- ----- ----- RESID 58 (D): ----- 0.015 ----- ----- ----- ----- RESID 59 (L): ----- 0.036 ----- ----- ----- ----- RESID 60 (P): ----- 0.007 ----- ----- ----- ----- RESID 62 (R): ----- 0.008 ----- ----- ----- ----- RESID 63 (Q): ----- -0.132 ----- ----- ----- ----- RESID 64 (L): ----- -0.183 ----- ----- ----- -0.053 RESID 65 (F): ----- -0.018 ----- ----- ----- ----- RESID 66 (S): ----- -0.110 ----- ----- ----- ----- RESID 68 (P): ----- 0.309 ----- ----- ----- ----- RESID 69 (T): ----- 0.152 ----- ----- ----- ----- RESID 70 (P): ----- -0.352 ----- ----- ----- ----- RESID 71 (A): ----- -0.079 ----- ----- ----- ----- RESID 73 (V): ----- -0.142 ----- ----- ----- ----- RESID 74 (A): ----- -0.228 ----- ----- ----- ----- RESID 75 (R): ----- -0.006 ----- ----- ----- ----- RESID 77 (L): ----- -0.282 ----- ----- ----- ----- RESID 78 (A): ----- 0.084 ----- ----- ----- ----- RESID 83 (S): ----- 0.088 ----- ----- ----- ----- RESID 84 (W): ----- -0.299 ----- ----- ----- ----- RESID 87 (P): ----- 0.207 ----- ----- ----- ----- RESID 89 (F): ----- 0.134 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 67 Average Difference: 0.052 +/- 0.167 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: 0.302 ppm Count: 2 Average Difference: 0.239 +/- 0.262 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.321 -0.061 RESID 6 (A): HA 4.574 4.574 4.440 0.134 RESID 7 (P): HA 4.332 4.332 4.583 -0.251 RESID 8 (E): HA 4.364 4.364 4.314 0.050 RESID 9 (S): HA 4.518 4.518 4.545 -0.027 RESID 10 (A): HA 4.109 4.109 4.192 -0.083 RESID 11 (T): HA 3.817 3.817 4.099 -0.282 RESID 12 (E): HA 3.558 3.558 4.026 -0.468 RESID 13 (K): HA 3.886 3.886 4.021 -0.135 RESID 14 (V): HA 3.778 3.778 3.700 0.078 RESID 15 (L): HA 3.971 3.971 4.013 -0.042 RESID 17 (A): HA 4.204 4.204 4.050 0.154 RESID 18 (L): HA 4.174 4.174 4.142 0.032 RESID 19 (Y): HA 3.976 3.976 4.212 -0.236 RESID 20 (A): HA 3.878 3.878 3.978 -0.100 RESID 21 (E): HA 3.984 3.984 4.069 -0.085 RESID 22 (I): HA 3.902 3.902 3.955 -0.053 RESID 23 (L): HA 4.129 4.129 4.275 -0.146 RESID 25 (V): HA 4.598 4.598 4.526 0.072 RESID 26 (E): HA 4.016 4.016 4.225 -0.209 RESID 27 (R): HA 4.471 4.471 4.649 -0.178 RESID 28 (V): HA 4.090 4.090 4.512 -0.422 RESID 30 (V): HA 3.570 3.570 3.951 -0.381 RESID 31 (D): HA 5.046 5.046 4.738 0.308 RESID 32 (D): HA 4.615 4.615 4.640 -0.025 RESID 33 (A): HA 4.101 4.101 4.617 -0.516 RESID 34 (F): HA 3.973 3.973 3.979 -0.006 RESID 35 (H): HA 4.297 4.297 4.583 -0.286 RESID 36 (D): HA 4.515 4.515 4.643 -0.128 RESID 37 (L): HA 4.353 4.353 4.303 0.050 RESID 37 (L): H 7.119 7.119 7.392 -0.273 RESID 42 (A): HA 4.210 4.210 4.248 -0.038 RESID 43 (L): HA 4.139 4.139 4.169 -0.030 RESID 44 (A): HA 3.604 3.604 3.692 -0.088 RESID 45 (M): HA 4.171 4.171 4.002 0.169 RESID 46 (R): HA 4.177 4.177 4.140 0.037 RESID 47 (L): HA 3.886 3.886 4.085 -0.199 RESID 48 (I): HA 3.557 3.557 3.502 0.055 RESID 49 (A): HA 4.202 4.202 3.970 0.232 RESID 51 (I): HA 3.373 3.373 3.732 -0.359 RESID 52 (R): HA 4.070 4.070 4.250 -0.180 RESID 53 (E): HA 3.969 3.969 4.167 -0.198 RESID 54 (E): HA 4.362 4.362 4.287 0.075 RESID 55 (L): HA 4.682 4.682 4.565 0.117 RESID 57 (V): HA 4.417 4.417 4.539 -0.122 RESID 58 (D): HA 4.686 4.686 4.685 0.001 RESID 59 (L): HA 4.501 4.501 4.445 0.056 RESID 60 (P): HA 4.412 4.412 4.455 -0.043 RESID 62 (R): HA 4.059 4.059 4.018 0.041 RESID 63 (Q): HA 4.023 4.023 4.186 -0.163 RESID 64 (L): HA 3.862 3.862 4.071 -0.209 RESID 64 (L): H 7.215 7.215 7.717 -0.502 RESID 65 (F): HA 4.368 4.368 4.376 -0.008 RESID 66 (S): HA 4.372 4.372 4.431 -0.059 RESID 68 (P): HA 5.007 5.007 4.967 0.040 RESID 69 (T): HA 5.524 5.524 5.549 -0.025 RESID 70 (P): HA 3.814 3.814 4.108 -0.294 RESID 71 (A): HA 4.129 4.129 4.273 -0.144 RESID 73 (V): HA 3.567 3.567 3.865 -0.298 RESID 74 (A): HA 3.777 3.777 3.975 -0.198 RESID 75 (R): HA 4.047 4.047 4.002 0.045 RESID 77 (L): HA 3.980 3.980 4.702 -0.722 RESID 78 (A): HA 4.169 4.169 4.131 0.038 RESID 83 (S): HA 4.319 4.319 4.229 0.090 RESID 84 (W): HA 4.678 4.678 4.620 0.058 RESID 87 (P): HA 4.329 4.329 4.632 -0.303 RESID 89 (F): HA 4.716 4.716 4.629 0.087 N HA C CA CB H RESID 6 (A): ----- 0.134 ----- ----- ----- ----- RESID 7 (P): ----- -0.251 ----- ----- ----- ----- RESID 8 (E): ----- 0.050 ----- ----- ----- ----- RESID 9 (S): ----- -0.027 ----- ----- ----- ----- RESID 10 (A): ----- -0.083 ----- ----- ----- ----- RESID 11 (T): ----- -0.282 ----- ----- ----- ----- RESID 12 (E): ----- -0.468 ----- ----- ----- ----- RESID 13 (K): ----- -0.135 ----- ----- ----- ----- RESID 14 (V): ----- 0.078 ----- ----- ----- ----- RESID 15 (L): ----- -0.042 ----- ----- ----- ----- RESID 17 (A): ----- 0.154 ----- ----- ----- ----- RESID 18 (L): ----- 0.032 ----- ----- ----- ----- RESID 19 (Y): ----- -0.236 ----- ----- ----- ----- RESID 20 (A): ----- -0.100 ----- ----- ----- ----- RESID 21 (E): ----- -0.085 ----- ----- ----- ----- RESID 22 (I): ----- -0.053 ----- ----- ----- ----- RESID 23 (L): ----- -0.146 ----- ----- ----- ----- RESID 25 (V): ----- 0.072 ----- ----- ----- ----- RESID 26 (E): ----- -0.209 ----- ----- ----- ----- RESID 27 (R): ----- -0.178 ----- ----- ----- ----- RESID 28 (V): ----- -0.422 ----- ----- ----- ----- RESID 30 (V): ----- -0.381 ----- ----- ----- ----- RESID 31 (D): ----- 0.308 ----- ----- ----- ----- RESID 32 (D): ----- -0.025 ----- ----- ----- ----- RESID 33 (A): ----- -0.516 ----- ----- ----- ----- RESID 34 (F): ----- -0.006 ----- ----- ----- ----- RESID 35 (H): ----- -0.286 ----- ----- ----- ----- RESID 36 (D): ----- -0.128 ----- ----- ----- ----- RESID 37 (L): ----- 0.050 ----- ----- ----- -0.273 RESID 42 (A): ----- -0.038 ----- ----- ----- ----- RESID 43 (L): ----- -0.030 ----- ----- ----- ----- RESID 44 (A): ----- -0.088 ----- ----- ----- ----- RESID 45 (M): ----- 0.169 ----- ----- ----- ----- RESID 46 (R): ----- 0.037 ----- ----- ----- ----- RESID 47 (L): ----- -0.199 ----- ----- ----- ----- RESID 48 (I): ----- 0.055 ----- ----- ----- ----- RESID 49 (A): ----- 0.232 ----- ----- ----- ----- RESID 51 (I): ----- -0.359 ----- ----- ----- ----- RESID 52 (R): ----- -0.180 ----- ----- ----- ----- RESID 53 (E): ----- -0.198 ----- ----- ----- ----- RESID 54 (E): ----- 0.075 ----- ----- ----- ----- RESID 55 (L): ----- 0.117 ----- ----- ----- ----- RESID 57 (V): ----- -0.122 ----- ----- ----- ----- RESID 58 (D): ----- 0.001 ----- ----- ----- ----- RESID 59 (L): ----- 0.056 ----- ----- ----- ----- RESID 60 (P): ----- -0.043 ----- ----- ----- ----- RESID 62 (R): ----- 0.041 ----- ----- ----- ----- RESID 63 (Q): ----- -0.163 ----- ----- ----- ----- RESID 64 (L): ----- -0.209 ----- ----- ----- -0.502 RESID 65 (F): ----- -0.008 ----- ----- ----- ----- RESID 66 (S): ----- -0.059 ----- ----- ----- ----- RESID 68 (P): ----- 0.040 ----- ----- ----- ----- RESID 69 (T): ----- -0.025 ----- ----- ----- ----- RESID 70 (P): ----- -0.294 ----- ----- ----- ----- RESID 71 (A): ----- -0.144 ----- ----- ----- ----- RESID 73 (V): ----- -0.298 ----- ----- ----- ----- RESID 74 (A): ----- -0.198 ----- ----- ----- ----- RESID 75 (R): ----- 0.045 ----- ----- ----- ----- RESID 77 (L): ----- -0.722 ----- ----- ----- ----- RESID 78 (A): ----- 0.038 ----- ----- ----- ----- RESID 83 (S): ----- 0.090 ----- ----- ----- ----- RESID 84 (W): ----- 0.058 ----- ----- ----- ----- RESID 87 (P): ----- -0.303 ----- ----- ----- ----- RESID 89 (F): ----- 0.087 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 67 Average Difference: 0.078 +/- 0.193 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: 0.404 ppm Count: 2 Average Difference: 0.387 +/- 0.162 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (A): HA 4.260 4.260 4.259 0.001 RESID 6 (A): HA 4.574 4.574 4.567 0.007 RESID 7 (P): HA 4.332 4.332 4.518 -0.186 RESID 8 (E): HA 4.364 4.364 4.404 -0.040 RESID 9 (S): HA 4.518 4.518 4.601 -0.083 RESID 10 (A): HA 4.109 4.109 4.091 0.018 RESID 11 (T): HA 3.817 3.817 4.124 -0.307 RESID 12 (E): HA 3.558 3.558 3.883 -0.325 RESID 13 (K): HA 3.886 3.886 4.112 -0.226 RESID 14 (V): HA 3.778 3.778 3.837 -0.059 RESID 15 (L): HA 3.971 3.971 3.971 0.000 RESID 17 (A): HA 4.204 4.204 4.071 0.133 RESID 18 (L): HA 4.174 4.174 3.977 0.197 RESID 19 (Y): HA 3.976 3.976 4.212 -0.236 RESID 20 (A): HA 3.878 3.878 3.972 -0.094 RESID 21 (E): HA 3.984 3.984 4.117 -0.133 RESID 22 (I): HA 3.902 3.902 4.026 -0.124 RESID 23 (L): HA 4.129 4.129 4.193 -0.064 RESID 25 (V): HA 4.598 4.598 4.536 0.062 RESID 26 (E): HA 4.016 4.016 4.293 -0.277 RESID 27 (R): HA 4.471 4.471 4.521 -0.050 RESID 28 (V): HA 4.090 4.090 4.596 -0.506 RESID 30 (V): HA 3.570 3.570 3.883 -0.313 RESID 31 (D): HA 5.046 5.046 4.809 0.237 RESID 32 (D): HA 4.615 4.615 4.712 -0.097 RESID 33 (A): HA 4.101 4.101 4.645 -0.544 RESID 34 (F): HA 3.973 3.973 3.919 0.054 RESID 35 (H): HA 4.297 4.297 4.392 -0.095 RESID 36 (D): HA 4.515 4.515 4.616 -0.101 RESID 37 (L): HA 4.353 4.353 4.438 -0.085 RESID 37 (L): H 7.119 7.119 7.485 -0.366 RESID 42 (A): HA 4.210 4.210 4.218 -0.008 RESID 43 (L): HA 4.139 4.139 4.232 -0.093 RESID 44 (A): HA 3.604 3.604 3.910 -0.306 RESID 45 (M): HA 4.171 4.171 3.998 0.173 RESID 46 (R): HA 4.177 4.177 4.160 0.017 RESID 47 (L): HA 3.886 3.886 4.117 -0.231 RESID 48 (I): HA 3.557 3.557 3.496 0.061 RESID 49 (A): HA 4.202 4.202 3.980 0.222 RESID 51 (I): HA 3.373 3.373 3.696 -0.323 RESID 52 (R): HA 4.070 4.070 4.244 -0.174 RESID 53 (E): HA 3.969 3.969 4.217 -0.248 RESID 54 (E): HA 4.362 4.362 4.291 0.071 RESID 55 (L): HA 4.682 4.682 4.547 0.135 RESID 57 (V): HA 4.417 4.417 4.509 -0.092 RESID 58 (D): HA 4.686 4.686 4.552 0.134 RESID 59 (L): HA 4.501 4.501 4.428 0.073 RESID 60 (P): HA 4.412 4.412 4.487 -0.075 RESID 62 (R): HA 4.059 4.059 3.926 0.133 RESID 63 (Q): HA 4.023 4.023 4.118 -0.095 RESID 64 (L): HA 3.862 3.862 4.055 -0.193 RESID 64 (L): H 7.215 7.215 7.409 -0.194 RESID 65 (F): HA 4.368 4.368 4.353 0.015 RESID 66 (S): HA 4.372 4.372 4.417 -0.045 RESID 68 (P): HA 5.007 5.007 4.963 0.044 RESID 69 (T): HA 5.524 5.524 5.531 -0.007 RESID 70 (P): HA 3.814 3.814 3.889 -0.075 RESID 71 (A): HA 4.129 4.129 4.249 -0.120 RESID 73 (V): HA 3.567 3.567 3.657 -0.090 RESID 74 (A): HA 3.777 3.777 3.988 -0.211 RESID 75 (R): HA 4.047 4.047 4.197 -0.150 RESID 77 (L): HA 3.980 3.980 4.354 -0.374 RESID 78 (A): HA 4.169 4.169 4.044 0.125 RESID 83 (S): HA 4.319 4.319 3.924 0.395 RESID 84 (W): HA 4.678 4.678 4.810 -0.132 RESID 87 (P): HA 4.329 4.329 4.526 -0.197 RESID 89 (F): HA 4.716 4.716 4.666 0.050 N HA C CA CB H RESID 6 (A): ----- 0.007 ----- ----- ----- ----- RESID 7 (P): ----- -0.186 ----- ----- ----- ----- RESID 8 (E): ----- -0.040 ----- ----- ----- ----- RESID 9 (S): ----- -0.083 ----- ----- ----- ----- RESID 10 (A): ----- 0.018 ----- ----- ----- ----- RESID 11 (T): ----- -0.307 ----- ----- ----- ----- RESID 12 (E): ----- -0.325 ----- ----- ----- ----- RESID 13 (K): ----- -0.226 ----- ----- ----- ----- RESID 14 (V): ----- -0.059 ----- ----- ----- ----- RESID 15 (L): ----- 0.000 ----- ----- ----- ----- RESID 17 (A): ----- 0.133 ----- ----- ----- ----- RESID 18 (L): ----- 0.197 ----- ----- ----- ----- RESID 19 (Y): ----- -0.236 ----- ----- ----- ----- RESID 20 (A): ----- -0.094 ----- ----- ----- ----- RESID 21 (E): ----- -0.133 ----- ----- ----- ----- RESID 22 (I): ----- -0.124 ----- ----- ----- ----- RESID 23 (L): ----- -0.064 ----- ----- ----- ----- RESID 25 (V): ----- 0.062 ----- ----- ----- ----- RESID 26 (E): ----- -0.277 ----- ----- ----- ----- RESID 27 (R): ----- -0.050 ----- ----- ----- ----- RESID 28 (V): ----- -0.506 ----- ----- ----- ----- RESID 30 (V): ----- -0.313 ----- ----- ----- ----- RESID 31 (D): ----- 0.237 ----- ----- ----- ----- RESID 32 (D): ----- -0.097 ----- ----- ----- ----- RESID 33 (A): ----- -0.544 ----- ----- ----- ----- RESID 34 (F): ----- 0.054 ----- ----- ----- ----- RESID 35 (H): ----- -0.095 ----- ----- ----- ----- RESID 36 (D): ----- -0.101 ----- ----- ----- ----- RESID 37 (L): ----- -0.085 ----- ----- ----- -0.366 RESID 42 (A): ----- -0.008 ----- ----- ----- ----- RESID 43 (L): ----- -0.093 ----- ----- ----- ----- RESID 44 (A): ----- -0.306 ----- ----- ----- ----- RESID 45 (M): ----- 0.173 ----- ----- ----- ----- RESID 46 (R): ----- 0.017 ----- ----- ----- ----- RESID 47 (L): ----- -0.231 ----- ----- ----- ----- RESID 48 (I): ----- 0.061 ----- ----- ----- ----- RESID 49 (A): ----- 0.222 ----- ----- ----- ----- RESID 51 (I): ----- -0.323 ----- ----- ----- ----- RESID 52 (R): ----- -0.174 ----- ----- ----- ----- RESID 53 (E): ----- -0.248 ----- ----- ----- ----- RESID 54 (E): ----- 0.071 ----- ----- ----- ----- RESID 55 (L): ----- 0.135 ----- ----- ----- ----- RESID 57 (V): ----- -0.092 ----- ----- ----- ----- RESID 58 (D): ----- 0.134 ----- ----- ----- ----- RESID 59 (L): ----- 0.073 ----- ----- ----- ----- RESID 60 (P): ----- -0.075 ----- ----- ----- ----- RESID 62 (R): ----- 0.133 ----- ----- ----- ----- RESID 63 (Q): ----- -0.095 ----- ----- ----- ----- RESID 64 (L): ----- -0.193 ----- ----- ----- -0.194 RESID 65 (F): ----- 0.015 ----- ----- ----- ----- RESID 66 (S): ----- -0.045 ----- ----- ----- ----- RESID 68 (P): ----- 0.044 ----- ----- ----- ----- RESID 69 (T): ----- -0.007 ----- ----- ----- ----- RESID 70 (P): ----- -0.075 ----- ----- ----- ----- RESID 71 (A): ----- -0.120 ----- ----- ----- ----- RESID 73 (V): ----- -0.090 ----- ----- ----- ----- RESID 74 (A): ----- -0.211 ----- ----- ----- ----- RESID 75 (R): ----- -0.150 ----- ----- ----- ----- RESID 77 (L): ----- -0.374 ----- ----- ----- ----- RESID 78 (A): ----- 0.125 ----- ----- ----- ----- RESID 83 (S): ----- 0.395 ----- ----- ----- ----- RESID 84 (W): ----- -0.132 ----- ----- ----- ----- RESID 87 (P): ----- -0.197 ----- ----- ----- ----- RESID 89 (F): ----- 0.050 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 67 Average Difference: 0.066 +/- 0.179 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: 0.293 ppm Count: 2 Average Difference: 0.280 +/- 0.121 ppm