For BMRB entry 19810: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 8.337 0.778 RESID 3 (I): HA 4.668 4.668 4.538 0.130 RESID 3 (I): H 8.105 8.105 8.458 -0.353 RESID 4 (N): HA 4.683 4.683 4.817 -0.134 RESID 4 (N): H 8.843 8.843 8.732 0.111 RESID 5 (V): HA 4.122 4.122 4.304 -0.182 RESID 5 (V): H 7.632 7.632 8.013 -0.381 RESID 6 (K): HA 4.771 4.771 4.775 -0.004 RESID 6 (K): H 8.497 8.497 8.211 0.286 RESID 7 (C): HA 4.608 4.608 4.347 0.261 RESID 7 (C): H 8.063 8.063 8.550 -0.487 RESID 8 (K): HA 4.332 4.332 4.212 0.120 RESID 8 (K): H 8.962 8.962 8.559 0.403 RESID 9 (H): HA 5.086 5.086 4.743 0.343 RESID 9 (H): H 8.069 8.069 7.639 0.430 RESID 10 (S): HA 4.790 4.790 4.395 0.395 RESID 10 (S): H 9.947 9.947 8.904 1.043 RESID 12 (Q): HA 4.234 4.234 4.224 0.010 RESID 12 (Q): H 7.448 7.448 8.199 -0.751 RESID 13 (C): HA 4.707 4.707 4.341 0.366 RESID 13 (C): H 8.045 8.045 8.316 -0.271 RESID 14 (L): HA 4.139 4.139 4.071 0.068 RESID 14 (L): H 7.068 7.068 7.697 -0.629 RESID 15 (K): HA 4.206 4.206 4.135 0.071 RESID 15 (K): H 9.046 9.046 7.728 1.318 RESID 16 (P): HA 4.199 4.199 4.530 -0.331 RESID 17 (C): HA 4.412 4.412 4.325 0.087 RESID 17 (C): H 7.954 7.954 7.679 0.275 RESID 18 (K): HA 4.266 4.266 4.069 0.197 RESID 18 (K): H 7.828 7.828 8.008 -0.180 RESID 19 (K): HA 4.021 4.021 4.242 -0.221 RESID 19 (K): H 8.499 8.499 7.718 0.781 RESID 20 (A): HA 4.403 4.403 4.368 0.035 RESID 20 (A): H 7.339 7.339 7.296 0.043 RESID 21 (G): H 7.925 7.925 7.808 0.117 RESID 22 (M): HA 4.525 4.525 4.856 -0.331 RESID 22 (M): H 8.058 8.058 7.451 0.607 RESID 23 (R): HA 4.432 4.432 4.024 0.408 RESID 23 (R): H 8.488 8.488 8.217 0.271 RESID 24 (F): HA 4.326 4.326 4.788 -0.462 RESID 24 (F): H 8.165 8.165 7.303 0.862 RESID 25 (G): H 8.050 8.050 8.673 -0.623 RESID 26 (K): HA 4.590 4.590 4.684 -0.094 RESID 26 (K): H 8.989 8.989 8.643 0.346 RESID 27 (C): HA 4.760 4.760 4.706 0.054 RESID 27 (C): H 8.765 8.765 8.625 0.140 RESID 28 (I): HA 4.305 4.305 4.527 -0.222 RESID 28 (I): H 8.835 8.835 8.908 -0.073 RESID 29 (N): HA 4.313 4.313 4.463 -0.150 RESID 29 (N): H 9.418 9.418 8.562 0.856 RESID 30 (G): H 8.207 8.207 8.743 -0.536 RESID 31 (K): HA 5.285 5.285 4.960 0.325 RESID 31 (K): H 7.713 7.713 7.253 0.460 RESID 32 (C): HA 4.921 4.921 5.150 -0.229 RESID 32 (C): H 8.299 8.299 8.434 -0.135 RESID 33 (D): HA 5.101 5.101 5.063 0.038 RESID 33 (D): H 9.461 9.461 8.456 1.005 RESID 34 (C): HA 5.199 5.199 5.132 0.067 RESID 34 (C): H 9.020 9.020 8.936 0.084 RESID 35 (T): HA 4.893 4.893 4.850 0.043 RESID 35 (T): H 8.687 8.687 8.892 -0.205 RESID 36 (P): HA 4.320 4.320 4.644 -0.324 N HA C CA CB H RESID 3 (I): ----- 0.130 ----- ----- ----- -0.353 RESID 4 (N): ----- -0.134 ----- ----- ----- 0.111 RESID 5 (V): ----- -0.182 ----- ----- ----- -0.381 RESID 6 (K): ----- -0.004 ----- ----- ----- 0.286 RESID 7 (C): ----- 0.261 ----- ----- ----- -0.487 RESID 8 (K): ----- 0.120 ----- ----- ----- 0.403 RESID 9 (H): ----- 0.343 ----- ----- ----- 0.430 RESID 10 (S): ----- 0.395 ----- ----- ----- 1.043 RESID 12 (Q): ----- 0.010 ----- ----- ----- -0.751 RESID 13 (C): ----- 0.366 ----- ----- ----- -0.271 RESID 14 (L): ----- 0.068 ----- ----- ----- -0.629 RESID 15 (K): ----- 0.071 ----- ----- ----- 1.318 RESID 16 (P): ----- -0.331 ----- ----- ----- ----- RESID 17 (C): ----- 0.087 ----- ----- ----- 0.275 RESID 18 (K): ----- 0.197 ----- ----- ----- -0.180 RESID 19 (K): ----- -0.221 ----- ----- ----- 0.781 RESID 20 (A): ----- 0.035 ----- ----- ----- 0.043 RESID 21 (G): ----- ----- ----- ----- ----- 0.117 RESID 22 (M): ----- -0.331 ----- ----- ----- 0.607 RESID 23 (R): ----- 0.408 ----- ----- ----- 0.271 RESID 24 (F): ----- -0.462 ----- ----- ----- 0.862 RESID 25 (G): ----- ----- ----- ----- ----- -0.623 RESID 26 (K): ----- -0.094 ----- ----- ----- 0.346 RESID 27 (C): ----- 0.054 ----- ----- ----- 0.140 RESID 28 (I): ----- -0.222 ----- ----- ----- -0.073 RESID 29 (N): ----- -0.150 ----- ----- ----- 0.856 RESID 30 (G): ----- ----- ----- ----- ----- -0.536 RESID 31 (K): ----- 0.325 ----- ----- ----- 0.460 RESID 32 (C): ----- -0.229 ----- ----- ----- -0.135 RESID 33 (D): ----- 0.038 ----- ----- ----- 1.005 RESID 34 (C): ----- 0.067 ----- ----- ----- 0.084 RESID 35 (T): ----- 0.043 ----- ----- ----- -0.205 RESID 36 (P): ----- -0.324 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 38 Average Difference: -0.053 +/- 0.301 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: 0.564 ppm Count: 32 Average Difference: -0.175 +/- 0.545 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 8.131 0.984 RESID 3 (I): HA 4.668 4.668 4.612 0.056 RESID 3 (I): H 8.105 8.105 8.487 -0.382 RESID 4 (N): HA 4.683 4.683 4.727 -0.044 RESID 4 (N): H 8.843 8.843 8.669 0.174 RESID 5 (V): HA 4.122 4.122 4.262 -0.140 RESID 5 (V): H 7.632 7.632 8.063 -0.431 RESID 6 (K): HA 4.771 4.771 4.742 0.029 RESID 6 (K): H 8.497 8.497 8.369 0.128 RESID 7 (C): HA 4.608 4.608 4.403 0.205 RESID 7 (C): H 8.063 8.063 8.127 -0.064 RESID 8 (K): HA 4.332 4.332 4.138 0.194 RESID 8 (K): H 8.962 8.962 8.583 0.379 RESID 9 (H): HA 5.086 5.086 4.781 0.305 RESID 9 (H): H 8.069 8.069 7.462 0.607 RESID 10 (S): HA 4.790 4.790 4.280 0.510 RESID 10 (S): H 9.947 9.947 8.614 1.333 RESID 12 (Q): HA 4.234 4.234 4.250 -0.016 RESID 12 (Q): H 7.448 7.448 7.587 -0.139 RESID 13 (C): HA 4.707 4.707 4.369 0.338 RESID 13 (C): H 8.045 8.045 7.734 0.311 RESID 14 (L): HA 4.139 4.139 4.048 0.091 RESID 14 (L): H 7.068 7.068 7.816 -0.748 RESID 15 (K): HA 4.206 4.206 4.160 0.046 RESID 15 (K): H 9.046 9.046 7.637 1.409 RESID 16 (P): HA 4.199 4.199 4.520 -0.321 RESID 17 (C): HA 4.412 4.412 4.294 0.118 RESID 17 (C): H 7.954 7.954 7.727 0.227 RESID 18 (K): HA 4.266 4.266 4.103 0.164 RESID 18 (K): H 7.828 7.828 7.839 -0.011 RESID 19 (K): HA 4.021 4.021 4.242 -0.221 RESID 19 (K): H 8.499 8.499 7.523 0.976 RESID 20 (A): HA 4.403 4.403 4.397 0.006 RESID 20 (A): H 7.339 7.339 7.260 0.079 RESID 21 (G): H 7.925 7.925 7.781 0.144 RESID 22 (M): HA 4.525 4.525 4.789 -0.264 RESID 22 (M): H 8.058 8.058 7.425 0.633 RESID 23 (R): HA 4.432 4.432 4.001 0.431 RESID 23 (R): H 8.488 8.488 8.732 -0.244 RESID 24 (F): HA 4.326 4.326 4.756 -0.430 RESID 24 (F): H 8.165 8.165 7.069 1.096 RESID 25 (G): H 8.050 8.050 8.481 -0.431 RESID 26 (K): HA 4.590 4.590 4.510 0.080 RESID 26 (K): H 8.989 8.989 8.685 0.304 RESID 27 (C): HA 4.760 4.760 4.629 0.131 RESID 27 (C): H 8.765 8.765 8.498 0.267 RESID 28 (I): HA 4.305 4.305 4.374 -0.069 RESID 28 (I): H 8.835 8.835 8.779 0.056 RESID 29 (N): HA 4.313 4.313 4.395 -0.082 RESID 29 (N): H 9.418 9.418 8.841 0.577 RESID 30 (G): H 8.207 8.207 8.476 -0.269 RESID 31 (K): HA 5.285 5.285 5.331 -0.046 RESID 31 (K): H 7.713 7.713 7.844 -0.131 RESID 32 (C): HA 4.921 4.921 4.465 0.456 RESID 32 (C): H 8.299 8.299 8.762 -0.463 RESID 33 (D): HA 5.101 5.101 4.858 0.243 RESID 33 (D): H 9.461 9.461 8.178 1.283 RESID 34 (C): HA 5.199 5.199 5.146 0.053 RESID 34 (C): H 9.020 9.020 8.656 0.364 RESID 35 (T): HA 4.893 4.893 4.895 -0.002 RESID 35 (T): H 8.687 8.687 8.937 -0.250 RESID 36 (P): HA 4.320 4.320 4.636 -0.316 N HA C CA CB H RESID 3 (I): ----- 0.056 ----- ----- ----- -0.382 RESID 4 (N): ----- -0.044 ----- ----- ----- 0.174 RESID 5 (V): ----- -0.140 ----- ----- ----- -0.431 RESID 6 (K): ----- 0.029 ----- ----- ----- 0.128 RESID 7 (C): ----- 0.205 ----- ----- ----- -0.064 RESID 8 (K): ----- 0.194 ----- ----- ----- 0.379 RESID 9 (H): ----- 0.305 ----- ----- ----- 0.607 RESID 10 (S): ----- 0.510 ----- ----- ----- 1.333 RESID 12 (Q): ----- -0.016 ----- ----- ----- -0.139 RESID 13 (C): ----- 0.338 ----- ----- ----- 0.311 RESID 14 (L): ----- 0.091 ----- ----- ----- -0.748 RESID 15 (K): ----- 0.046 ----- ----- ----- 1.409 RESID 16 (P): ----- -0.321 ----- ----- ----- ----- RESID 17 (C): ----- 0.118 ----- ----- ----- 0.227 RESID 18 (K): ----- 0.164 ----- ----- ----- -0.011 RESID 19 (K): ----- -0.221 ----- ----- ----- 0.976 RESID 20 (A): ----- 0.006 ----- ----- ----- 0.079 RESID 21 (G): ----- ----- ----- ----- ----- 0.144 RESID 22 (M): ----- -0.264 ----- ----- ----- 0.633 RESID 23 (R): ----- 0.431 ----- ----- ----- -0.244 RESID 24 (F): ----- -0.430 ----- ----- ----- 1.096 RESID 25 (G): ----- ----- ----- ----- ----- -0.431 RESID 26 (K): ----- 0.080 ----- ----- ----- 0.304 RESID 27 (C): ----- 0.131 ----- ----- ----- 0.267 RESID 28 (I): ----- -0.069 ----- ----- ----- 0.056 RESID 29 (N): ----- -0.082 ----- ----- ----- 0.577 RESID 30 (G): ----- ----- ----- ----- ----- -0.269 RESID 31 (K): ----- -0.046 ----- ----- ----- -0.131 RESID 32 (C): ----- 0.456 ----- ----- ----- -0.463 RESID 33 (D): ----- 0.243 ----- ----- ----- 1.283 RESID 34 (C): ----- 0.053 ----- ----- ----- 0.364 RESID 35 (T): ----- -0.002 ----- ----- ----- -0.250 RESID 36 (P): ----- -0.316 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 38 Average Difference: -0.087 +/- 0.277 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: 0.608 ppm Count: 32 Average Difference: -0.243 +/- 0.566 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 8.149 0.966 RESID 3 (I): HA 4.668 4.668 4.609 0.059 RESID 3 (I): H 8.105 8.105 8.220 -0.116 RESID 4 (N): HA 4.683 4.683 4.671 0.012 RESID 4 (N): H 8.843 8.843 8.697 0.146 RESID 5 (V): HA 4.122 4.122 4.161 -0.039 RESID 5 (V): H 7.632 7.632 7.716 -0.084 RESID 6 (K): HA 4.771 4.771 4.646 0.125 RESID 6 (K): H 8.497 8.497 8.345 0.152 RESID 7 (C): HA 4.608 4.608 4.395 0.213 RESID 7 (C): H 8.063 8.063 8.477 -0.414 RESID 8 (K): HA 4.332 4.332 4.170 0.162 RESID 8 (K): H 8.962 8.962 8.390 0.572 RESID 9 (H): HA 5.086 5.086 4.817 0.269 RESID 9 (H): H 8.069 8.069 7.751 0.318 RESID 10 (S): HA 4.790 4.790 4.291 0.499 RESID 10 (S): H 9.947 9.947 8.636 1.311 RESID 12 (Q): HA 4.234 4.234 4.311 -0.077 RESID 12 (Q): H 7.448 7.448 7.963 -0.515 RESID 13 (C): HA 4.707 4.707 4.314 0.393 RESID 13 (C): H 8.045 8.045 8.179 -0.134 RESID 14 (L): HA 4.139 4.139 4.046 0.093 RESID 14 (L): H 7.068 7.068 7.900 -0.832 RESID 15 (K): HA 4.206 4.206 4.176 0.030 RESID 15 (K): H 9.046 9.046 7.555 1.491 RESID 16 (P): HA 4.199 4.199 4.513 -0.314 RESID 17 (C): HA 4.412 4.412 4.294 0.118 RESID 17 (C): H 7.954 7.954 7.644 0.310 RESID 18 (K): HA 4.266 4.266 4.096 0.170 RESID 18 (K): H 7.828 7.828 7.961 -0.133 RESID 19 (K): HA 4.021 4.021 4.213 -0.192 RESID 19 (K): H 8.499 8.499 7.880 0.619 RESID 20 (A): HA 4.403 4.403 4.430 -0.027 RESID 20 (A): H 7.339 7.339 7.566 -0.227 RESID 21 (G): H 7.925 7.925 7.460 0.465 RESID 22 (M): HA 4.525 4.525 4.821 -0.296 RESID 22 (M): H 8.058 8.058 7.439 0.619 RESID 23 (R): HA 4.432 4.432 4.133 0.299 RESID 23 (R): H 8.488 8.488 8.583 -0.095 RESID 24 (F): HA 4.326 4.326 4.858 -0.532 RESID 24 (F): H 8.165 8.165 7.125 1.040 RESID 25 (G): H 8.050 8.050 8.618 -0.568 RESID 26 (K): HA 4.590 4.590 4.691 -0.101 RESID 26 (K): H 8.989 8.989 8.773 0.216 RESID 27 (C): HA 4.760 4.760 4.561 0.199 RESID 27 (C): H 8.765 8.765 8.660 0.105 RESID 28 (I): HA 4.305 4.305 4.405 -0.100 RESID 28 (I): H 8.835 8.835 8.911 -0.076 RESID 29 (N): HA 4.313 4.313 4.438 -0.125 RESID 29 (N): H 9.418 9.418 8.597 0.821 RESID 30 (G): H 8.207 8.207 8.481 -0.274 RESID 31 (K): HA 5.285 5.285 5.463 -0.178 RESID 31 (K): H 7.713 7.713 7.278 0.435 RESID 32 (C): HA 4.921 4.921 5.112 -0.191 RESID 32 (C): H 8.299 8.299 8.475 -0.176 RESID 33 (D): HA 5.101 5.101 4.994 0.107 RESID 33 (D): H 9.461 9.461 8.728 0.733 RESID 34 (C): HA 5.199 5.199 5.330 -0.131 RESID 34 (C): H 9.020 9.020 8.897 0.123 RESID 35 (T): HA 4.893 4.893 4.934 -0.041 RESID 35 (T): H 8.687 8.687 9.140 -0.453 RESID 36 (P): HA 4.320 4.320 4.590 -0.270 N HA C CA CB H RESID 3 (I): ----- 0.059 ----- ----- ----- -0.116 RESID 4 (N): ----- 0.012 ----- ----- ----- 0.146 RESID 5 (V): ----- -0.039 ----- ----- ----- -0.084 RESID 6 (K): ----- 0.125 ----- ----- ----- 0.152 RESID 7 (C): ----- 0.213 ----- ----- ----- -0.414 RESID 8 (K): ----- 0.162 ----- ----- ----- 0.572 RESID 9 (H): ----- 0.269 ----- ----- ----- 0.318 RESID 10 (S): ----- 0.499 ----- ----- ----- 1.311 RESID 12 (Q): ----- -0.077 ----- ----- ----- -0.515 RESID 13 (C): ----- 0.393 ----- ----- ----- -0.134 RESID 14 (L): ----- 0.093 ----- ----- ----- -0.832 RESID 15 (K): ----- 0.030 ----- ----- ----- 1.491 RESID 16 (P): ----- -0.314 ----- ----- ----- ----- RESID 17 (C): ----- 0.118 ----- ----- ----- 0.310 RESID 18 (K): ----- 0.170 ----- ----- ----- -0.133 RESID 19 (K): ----- -0.192 ----- ----- ----- 0.619 RESID 20 (A): ----- -0.027 ----- ----- ----- -0.227 RESID 21 (G): ----- ----- ----- ----- ----- 0.465 RESID 22 (M): ----- -0.296 ----- ----- ----- 0.619 RESID 23 (R): ----- 0.299 ----- ----- ----- -0.095 RESID 24 (F): ----- -0.532 ----- ----- ----- 1.040 RESID 25 (G): ----- ----- ----- ----- ----- -0.568 RESID 26 (K): ----- -0.101 ----- ----- ----- 0.216 RESID 27 (C): ----- 0.199 ----- ----- ----- 0.105 RESID 28 (I): ----- -0.100 ----- ----- ----- -0.076 RESID 29 (N): ----- -0.125 ----- ----- ----- 0.821 RESID 30 (G): ----- ----- ----- ----- ----- -0.274 RESID 31 (K): ----- -0.178 ----- ----- ----- 0.435 RESID 32 (C): ----- -0.191 ----- ----- ----- -0.176 RESID 33 (D): ----- 0.107 ----- ----- ----- 0.733 RESID 34 (C): ----- -0.131 ----- ----- ----- 0.123 RESID 35 (T): ----- -0.041 ----- ----- ----- -0.453 RESID 36 (P): ----- -0.270 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 38 Average Difference: -0.025 +/- 0.276 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: 0.583 ppm Count: 32 Average Difference: -0.198 +/- 0.557 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 8.260 0.855 RESID 3 (I): HA 4.668 4.668 4.558 0.110 RESID 3 (I): H 8.105 8.105 8.601 -0.496 RESID 4 (N): HA 4.683 4.683 4.647 0.036 RESID 4 (N): H 8.843 8.843 8.598 0.245 RESID 5 (V): HA 4.122 4.122 4.255 -0.133 RESID 5 (V): H 7.632 7.632 7.716 -0.084 RESID 6 (K): HA 4.771 4.771 4.647 0.124 RESID 6 (K): H 8.497 8.497 8.252 0.245 RESID 7 (C): HA 4.608 4.608 4.452 0.156 RESID 7 (C): H 8.063 8.063 8.522 -0.459 RESID 8 (K): HA 4.332 4.332 4.126 0.206 RESID 8 (K): H 8.962 8.962 8.273 0.689 RESID 9 (H): HA 5.086 5.086 4.799 0.287 RESID 9 (H): H 8.069 8.069 7.675 0.394 RESID 10 (S): HA 4.790 4.790 4.262 0.528 RESID 10 (S): H 9.947 9.947 8.537 1.410 RESID 12 (Q): HA 4.234 4.234 4.269 -0.035 RESID 12 (Q): H 7.448 7.448 7.682 -0.234 RESID 13 (C): HA 4.707 4.707 4.392 0.315 RESID 13 (C): H 8.045 8.045 7.617 0.428 RESID 14 (L): HA 4.139 4.139 3.936 0.203 RESID 14 (L): H 7.068 7.068 7.567 -0.499 RESID 15 (K): HA 4.206 4.206 4.128 0.078 RESID 15 (K): H 9.046 9.046 7.867 1.179 RESID 16 (P): HA 4.199 4.199 4.334 -0.135 RESID 17 (C): HA 4.412 4.412 4.369 0.043 RESID 17 (C): H 7.954 7.954 7.799 0.155 RESID 18 (K): HA 4.266 4.266 4.448 -0.182 RESID 18 (K): H 7.828 7.828 7.727 0.101 RESID 19 (K): HA 4.021 4.021 4.235 -0.214 RESID 19 (K): H 8.499 8.499 7.983 0.516 RESID 20 (A): HA 4.403 4.403 4.482 -0.079 RESID 20 (A): H 7.339 7.339 7.369 -0.030 RESID 21 (G): H 7.925 7.925 7.666 0.259 RESID 22 (M): HA 4.525 4.525 4.875 -0.350 RESID 22 (M): H 8.058 8.058 7.490 0.568 RESID 23 (R): HA 4.432 4.432 4.198 0.234 RESID 23 (R): H 8.488 8.488 8.525 -0.037 RESID 24 (F): HA 4.326 4.326 4.831 -0.505 RESID 24 (F): H 8.165 8.165 6.971 1.194 RESID 25 (G): H 8.050 8.050 8.504 -0.454 RESID 26 (K): HA 4.590 4.590 4.743 -0.153 RESID 26 (K): H 8.989 8.989 8.862 0.127 RESID 27 (C): HA 4.760 4.760 4.604 0.156 RESID 27 (C): H 8.765 8.765 8.675 0.090 RESID 28 (I): HA 4.305 4.305 4.358 -0.053 RESID 28 (I): H 8.835 8.835 8.896 -0.061 RESID 29 (N): HA 4.313 4.313 4.481 -0.168 RESID 29 (N): H 9.418 9.418 8.629 0.789 RESID 30 (G): H 8.207 8.207 8.565 -0.358 RESID 31 (K): HA 5.285 5.285 4.969 0.316 RESID 31 (K): H 7.713 7.713 7.093 0.620 RESID 32 (C): HA 4.921 4.921 5.103 -0.182 RESID 32 (C): H 8.299 8.299 8.470 -0.171 RESID 33 (D): HA 5.101 5.101 5.589 -0.488 RESID 33 (D): H 9.461 9.461 8.436 1.025 RESID 34 (C): HA 5.199 5.199 5.118 0.081 RESID 34 (C): H 9.020 9.020 9.255 -0.235 RESID 35 (T): HA 4.893 4.893 4.902 -0.010 RESID 35 (T): H 8.687 8.687 8.868 -0.181 RESID 36 (P): HA 4.320 4.320 4.545 -0.225 N HA C CA CB H RESID 3 (I): ----- 0.110 ----- ----- ----- -0.496 RESID 4 (N): ----- 0.036 ----- ----- ----- 0.245 RESID 5 (V): ----- -0.133 ----- ----- ----- -0.084 RESID 6 (K): ----- 0.124 ----- ----- ----- 0.245 RESID 7 (C): ----- 0.156 ----- ----- ----- -0.459 RESID 8 (K): ----- 0.206 ----- ----- ----- 0.689 RESID 9 (H): ----- 0.287 ----- ----- ----- 0.394 RESID 10 (S): ----- 0.528 ----- ----- ----- 1.410 RESID 12 (Q): ----- -0.035 ----- ----- ----- -0.234 RESID 13 (C): ----- 0.315 ----- ----- ----- 0.428 RESID 14 (L): ----- 0.203 ----- ----- ----- -0.499 RESID 15 (K): ----- 0.078 ----- ----- ----- 1.179 RESID 16 (P): ----- -0.135 ----- ----- ----- ----- RESID 17 (C): ----- 0.043 ----- ----- ----- 0.155 RESID 18 (K): ----- -0.182 ----- ----- ----- 0.101 RESID 19 (K): ----- -0.214 ----- ----- ----- 0.516 RESID 20 (A): ----- -0.079 ----- ----- ----- -0.030 RESID 21 (G): ----- ----- ----- ----- ----- 0.259 RESID 22 (M): ----- -0.350 ----- ----- ----- 0.568 RESID 23 (R): ----- 0.234 ----- ----- ----- -0.037 RESID 24 (F): ----- -0.505 ----- ----- ----- 1.194 RESID 25 (G): ----- ----- ----- ----- ----- -0.454 RESID 26 (K): ----- -0.153 ----- ----- ----- 0.127 RESID 27 (C): ----- 0.156 ----- ----- ----- 0.090 RESID 28 (I): ----- -0.053 ----- ----- ----- -0.061 RESID 29 (N): ----- -0.168 ----- ----- ----- 0.789 RESID 30 (G): ----- ----- ----- ----- ----- -0.358 RESID 31 (K): ----- 0.316 ----- ----- ----- 0.620 RESID 32 (C): ----- -0.182 ----- ----- ----- -0.171 RESID 33 (D): ----- -0.488 ----- ----- ----- 1.025 RESID 34 (C): ----- 0.081 ----- ----- ----- -0.235 RESID 35 (T): ----- -0.010 ----- ----- ----- -0.181 RESID 36 (P): ----- -0.225 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 38 Average Difference: 0.012 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 32 Average Difference: -0.237 +/- 0.529 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 7.736 1.379 RESID 3 (I): HA 4.668 4.668 4.661 0.007 RESID 3 (I): H 8.105 8.105 8.315 -0.210 RESID 4 (N): HA 4.683 4.683 4.705 -0.022 RESID 4 (N): H 8.843 8.843 8.743 0.100 RESID 5 (V): HA 4.122 4.122 4.299 -0.177 RESID 5 (V): H 7.632 7.632 7.810 -0.178 RESID 6 (K): HA 4.771 4.771 4.657 0.114 RESID 6 (K): H 8.497 8.497 8.281 0.216 RESID 7 (C): HA 4.608 4.608 4.414 0.194 RESID 7 (C): H 8.063 8.063 8.333 -0.270 RESID 8 (K): HA 4.332 4.332 4.201 0.131 RESID 8 (K): H 8.962 8.962 8.785 0.177 RESID 9 (H): HA 5.086 5.086 4.760 0.326 RESID 9 (H): H 8.069 8.069 7.660 0.409 RESID 10 (S): HA 4.790 4.790 4.293 0.497 RESID 10 (S): H 9.947 9.947 8.871 1.076 RESID 12 (Q): HA 4.234 4.234 4.189 0.045 RESID 12 (Q): H 7.448 7.448 7.890 -0.442 RESID 13 (C): HA 4.707 4.707 4.339 0.368 RESID 13 (C): H 8.045 8.045 8.278 -0.233 RESID 14 (L): HA 4.139 4.139 4.040 0.099 RESID 14 (L): H 7.068 7.068 7.983 -0.915 RESID 15 (K): HA 4.206 4.206 4.153 0.053 RESID 15 (K): H 9.046 9.046 7.851 1.195 RESID 16 (P): HA 4.199 4.199 4.399 -0.200 RESID 17 (C): HA 4.412 4.412 4.406 0.006 RESID 17 (C): H 7.954 7.954 7.769 0.185 RESID 18 (K): HA 4.266 4.266 4.183 0.083 RESID 18 (K): H 7.828 7.828 8.243 -0.415 RESID 19 (K): HA 4.021 4.021 4.267 -0.246 RESID 19 (K): H 8.499 8.499 7.565 0.934 RESID 20 (A): HA 4.403 4.403 4.475 -0.072 RESID 20 (A): H 7.339 7.339 7.691 -0.352 RESID 21 (G): H 7.925 7.925 7.409 0.516 RESID 22 (M): HA 4.525 4.525 4.810 -0.285 RESID 22 (M): H 8.058 8.058 7.472 0.586 RESID 23 (R): HA 4.432 4.432 4.133 0.299 RESID 23 (R): H 8.488 8.488 8.077 0.411 RESID 24 (F): HA 4.326 4.326 4.848 -0.522 RESID 24 (F): H 8.165 8.165 7.224 0.941 RESID 25 (G): H 8.050 8.050 8.508 -0.458 RESID 26 (K): HA 4.590 4.590 4.661 -0.071 RESID 26 (K): H 8.989 8.989 8.728 0.261 RESID 27 (C): HA 4.760 4.760 4.668 0.092 RESID 27 (C): H 8.765 8.765 8.553 0.212 RESID 28 (I): HA 4.305 4.305 4.521 -0.216 RESID 28 (I): H 8.835 8.835 9.068 -0.233 RESID 29 (N): HA 4.313 4.313 4.429 -0.116 RESID 29 (N): H 9.418 9.418 8.630 0.788 RESID 30 (G): H 8.207 8.207 8.500 -0.293 RESID 31 (K): HA 5.285 5.285 4.971 0.314 RESID 31 (K): H 7.713 7.713 7.052 0.661 RESID 32 (C): HA 4.921 4.921 5.062 -0.141 RESID 32 (C): H 8.299 8.299 8.821 -0.522 RESID 33 (D): HA 5.101 5.101 5.111 -0.010 RESID 33 (D): H 9.461 9.461 8.588 0.873 RESID 34 (C): HA 5.199 5.199 5.368 -0.169 RESID 34 (C): H 9.020 9.020 8.404 0.616 RESID 35 (T): HA 4.893 4.893 4.966 -0.073 RESID 35 (T): H 8.687 8.687 9.137 -0.450 RESID 36 (P): HA 4.320 4.320 4.547 -0.227 N HA C CA CB H RESID 3 (I): ----- 0.007 ----- ----- ----- -0.210 RESID 4 (N): ----- -0.022 ----- ----- ----- 0.100 RESID 5 (V): ----- -0.177 ----- ----- ----- -0.178 RESID 6 (K): ----- 0.114 ----- ----- ----- 0.216 RESID 7 (C): ----- 0.194 ----- ----- ----- -0.270 RESID 8 (K): ----- 0.131 ----- ----- ----- 0.177 RESID 9 (H): ----- 0.326 ----- ----- ----- 0.409 RESID 10 (S): ----- 0.497 ----- ----- ----- 1.076 RESID 12 (Q): ----- 0.045 ----- ----- ----- -0.442 RESID 13 (C): ----- 0.368 ----- ----- ----- -0.233 RESID 14 (L): ----- 0.099 ----- ----- ----- -0.915 RESID 15 (K): ----- 0.053 ----- ----- ----- 1.195 RESID 16 (P): ----- -0.200 ----- ----- ----- ----- RESID 17 (C): ----- 0.006 ----- ----- ----- 0.185 RESID 18 (K): ----- 0.083 ----- ----- ----- -0.415 RESID 19 (K): ----- -0.246 ----- ----- ----- 0.934 RESID 20 (A): ----- -0.072 ----- ----- ----- -0.352 RESID 21 (G): ----- ----- ----- ----- ----- 0.516 RESID 22 (M): ----- -0.285 ----- ----- ----- 0.586 RESID 23 (R): ----- 0.299 ----- ----- ----- 0.411 RESID 24 (F): ----- -0.522 ----- ----- ----- 0.941 RESID 25 (G): ----- ----- ----- ----- ----- -0.458 RESID 26 (K): ----- -0.071 ----- ----- ----- 0.261 RESID 27 (C): ----- 0.092 ----- ----- ----- 0.212 RESID 28 (I): ----- -0.216 ----- ----- ----- -0.233 RESID 29 (N): ----- -0.116 ----- ----- ----- 0.788 RESID 30 (G): ----- ----- ----- ----- ----- -0.293 RESID 31 (K): ----- 0.314 ----- ----- ----- 0.661 RESID 32 (C): ----- -0.141 ----- ----- ----- -0.522 RESID 33 (D): ----- -0.010 ----- ----- ----- 0.873 RESID 34 (C): ----- -0.169 ----- ----- ----- 0.616 RESID 35 (T): ----- -0.073 ----- ----- ----- -0.450 RESID 36 (P): ----- -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: 0.294 ppm Count: 38 Average Difference: 0.011 +/- 0.298 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: 0.612 ppm Count: 32 Average Difference: -0.205 +/- 0.586 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 7.767 1.348 RESID 3 (I): HA 4.668 4.668 4.714 -0.046 RESID 3 (I): H 8.105 8.105 8.512 -0.407 RESID 4 (N): HA 4.683 4.683 4.564 0.119 RESID 4 (N): H 8.843 8.843 8.580 0.263 RESID 5 (V): HA 4.122 4.122 4.151 -0.029 RESID 5 (V): H 7.632 7.632 7.676 -0.044 RESID 6 (K): HA 4.771 4.771 4.690 0.081 RESID 6 (K): H 8.497 8.497 8.309 0.188 RESID 7 (C): HA 4.608 4.608 4.478 0.130 RESID 7 (C): H 8.063 8.063 8.319 -0.256 RESID 8 (K): HA 4.332 4.332 4.139 0.193 RESID 8 (K): H 8.962 8.962 8.822 0.140 RESID 9 (H): HA 5.086 5.086 4.747 0.339 RESID 9 (H): H 8.069 8.069 7.474 0.595 RESID 10 (S): HA 4.790 4.790 4.274 0.516 RESID 10 (S): H 9.947 9.947 8.629 1.318 RESID 12 (Q): HA 4.234 4.234 4.303 -0.069 RESID 12 (Q): H 7.448 7.448 7.651 -0.203 RESID 13 (C): HA 4.707 4.707 4.355 0.352 RESID 13 (C): H 8.045 8.045 7.847 0.198 RESID 14 (L): HA 4.139 4.139 4.106 0.033 RESID 14 (L): H 7.068 7.068 7.810 -0.742 RESID 15 (K): HA 4.206 4.206 4.279 -0.073 RESID 15 (K): H 9.046 9.046 7.411 1.635 RESID 16 (P): HA 4.199 4.199 4.559 -0.360 RESID 17 (C): HA 4.412 4.412 4.317 0.095 RESID 17 (C): H 7.954 7.954 7.753 0.201 RESID 18 (K): HA 4.266 4.266 4.050 0.216 RESID 18 (K): H 7.828 7.828 8.075 -0.247 RESID 19 (K): HA 4.021 4.021 4.293 -0.272 RESID 19 (K): H 8.499 8.499 7.603 0.896 RESID 20 (A): HA 4.403 4.403 4.341 0.062 RESID 20 (A): H 7.339 7.339 7.760 -0.421 RESID 21 (G): H 7.925 7.925 7.522 0.403 RESID 22 (M): HA 4.525 4.525 4.813 -0.288 RESID 22 (M): H 8.058 8.058 7.411 0.647 RESID 23 (R): HA 4.432 4.432 4.123 0.309 RESID 23 (R): H 8.488 8.488 8.277 0.211 RESID 24 (F): HA 4.326 4.326 4.853 -0.527 RESID 24 (F): H 8.165 8.165 7.062 1.103 RESID 25 (G): H 8.050 8.050 8.483 -0.433 RESID 26 (K): HA 4.590 4.590 4.668 -0.077 RESID 26 (K): H 8.989 8.989 8.750 0.239 RESID 27 (C): HA 4.760 4.760 4.537 0.223 RESID 27 (C): H 8.765 8.765 8.622 0.143 RESID 28 (I): HA 4.305 4.305 4.398 -0.093 RESID 28 (I): H 8.835 8.835 8.858 -0.023 RESID 29 (N): HA 4.313 4.313 4.466 -0.153 RESID 29 (N): H 9.418 9.418 8.740 0.678 RESID 30 (G): H 8.207 8.207 8.699 -0.492 RESID 31 (K): HA 5.285 5.285 4.910 0.375 RESID 31 (K): H 7.713 7.713 7.122 0.591 RESID 32 (C): HA 4.921 4.921 4.719 0.202 RESID 32 (C): H 8.299 8.299 8.899 -0.600 RESID 33 (D): HA 5.101 5.101 5.120 -0.019 RESID 33 (D): H 9.461 9.461 8.246 1.215 RESID 34 (C): HA 5.199 5.199 5.437 -0.238 RESID 34 (C): H 9.020 9.020 8.138 0.882 RESID 35 (T): HA 4.893 4.893 4.856 0.037 RESID 35 (T): H 8.687 8.687 9.096 -0.409 RESID 36 (P): HA 4.320 4.320 4.645 -0.325 N HA C CA CB H RESID 3 (I): ----- -0.046 ----- ----- ----- -0.407 RESID 4 (N): ----- 0.119 ----- ----- ----- 0.263 RESID 5 (V): ----- -0.029 ----- ----- ----- -0.044 RESID 6 (K): ----- 0.081 ----- ----- ----- 0.188 RESID 7 (C): ----- 0.130 ----- ----- ----- -0.256 RESID 8 (K): ----- 0.193 ----- ----- ----- 0.140 RESID 9 (H): ----- 0.339 ----- ----- ----- 0.595 RESID 10 (S): ----- 0.516 ----- ----- ----- 1.318 RESID 12 (Q): ----- -0.069 ----- ----- ----- -0.203 RESID 13 (C): ----- 0.352 ----- ----- ----- 0.198 RESID 14 (L): ----- 0.033 ----- ----- ----- -0.742 RESID 15 (K): ----- -0.073 ----- ----- ----- 1.635 RESID 16 (P): ----- -0.360 ----- ----- ----- ----- RESID 17 (C): ----- 0.095 ----- ----- ----- 0.201 RESID 18 (K): ----- 0.216 ----- ----- ----- -0.247 RESID 19 (K): ----- -0.272 ----- ----- ----- 0.896 RESID 20 (A): ----- 0.062 ----- ----- ----- -0.421 RESID 21 (G): ----- ----- ----- ----- ----- 0.403 RESID 22 (M): ----- -0.288 ----- ----- ----- 0.647 RESID 23 (R): ----- 0.309 ----- ----- ----- 0.211 RESID 24 (F): ----- -0.527 ----- ----- ----- 1.103 RESID 25 (G): ----- ----- ----- ----- ----- -0.433 RESID 26 (K): ----- -0.077 ----- ----- ----- 0.239 RESID 27 (C): ----- 0.223 ----- ----- ----- 0.143 RESID 28 (I): ----- -0.093 ----- ----- ----- -0.023 RESID 29 (N): ----- -0.153 ----- ----- ----- 0.678 RESID 30 (G): ----- ----- ----- ----- ----- -0.492 RESID 31 (K): ----- 0.375 ----- ----- ----- 0.591 RESID 32 (C): ----- 0.202 ----- ----- ----- -0.600 RESID 33 (D): ----- -0.019 ----- ----- ----- 1.215 RESID 34 (C): ----- -0.238 ----- ----- ----- 0.882 RESID 35 (T): ----- 0.037 ----- ----- ----- -0.409 RESID 36 (P): ----- -0.325 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 38 Average Difference: -0.013 +/- 0.312 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: 0.675 ppm Count: 32 Average Difference: -0.269 +/- 0.629 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 7.800 1.315 RESID 3 (I): HA 4.668 4.668 4.652 0.016 RESID 3 (I): H 8.105 8.105 8.013 0.092 RESID 4 (N): HA 4.683 4.683 4.647 0.036 RESID 4 (N): H 8.843 8.843 8.638 0.205 RESID 5 (V): HA 4.122 4.122 4.269 -0.147 RESID 5 (V): H 7.632 7.632 7.934 -0.302 RESID 6 (K): HA 4.771 4.771 4.750 0.021 RESID 6 (K): H 8.497 8.497 8.517 -0.020 RESID 7 (C): HA 4.608 4.608 4.465 0.143 RESID 7 (C): H 8.063 8.063 8.445 -0.382 RESID 8 (K): HA 4.332 4.332 4.242 0.090 RESID 8 (K): H 8.962 8.962 8.057 0.905 RESID 9 (H): HA 5.086 5.086 4.325 0.761 RESID 9 (H): H 8.069 8.069 8.212 -0.143 RESID 10 (S): HA 4.790 4.790 4.413 0.377 RESID 10 (S): H 9.947 9.947 8.755 1.192 RESID 12 (Q): HA 4.234 4.234 4.301 -0.067 RESID 12 (Q): H 7.448 7.448 8.150 -0.702 RESID 13 (C): HA 4.707 4.707 4.342 0.365 RESID 13 (C): H 8.045 8.045 8.618 -0.573 RESID 14 (L): HA 4.139 4.139 3.923 0.216 RESID 14 (L): H 7.068 7.068 7.565 -0.497 RESID 15 (K): HA 4.206 4.206 4.100 0.106 RESID 15 (K): H 9.046 9.046 7.608 1.438 RESID 16 (P): HA 4.199 4.199 4.361 -0.162 RESID 17 (C): HA 4.412 4.412 4.370 0.042 RESID 17 (C): H 7.954 7.954 7.733 0.221 RESID 18 (K): HA 4.266 4.266 4.047 0.219 RESID 18 (K): H 7.828 7.828 7.865 -0.037 RESID 19 (K): HA 4.021 4.021 4.244 -0.223 RESID 19 (K): H 8.499 8.499 7.599 0.900 RESID 20 (A): HA 4.403 4.403 4.596 -0.193 RESID 20 (A): H 7.339 7.339 7.335 0.004 RESID 21 (G): H 7.925 7.925 7.774 0.151 RESID 22 (M): HA 4.525 4.525 4.750 -0.225 RESID 22 (M): H 8.058 8.058 7.395 0.663 RESID 23 (R): HA 4.432 4.432 4.080 0.352 RESID 23 (R): H 8.488 8.488 8.576 -0.088 RESID 24 (F): HA 4.326 4.326 4.854 -0.528 RESID 24 (F): H 8.165 8.165 7.112 1.053 RESID 25 (G): H 8.050 8.050 8.633 -0.583 RESID 26 (K): HA 4.590 4.590 4.670 -0.080 RESID 26 (K): H 8.989 8.989 8.772 0.217 RESID 27 (C): HA 4.760 4.760 4.542 0.218 RESID 27 (C): H 8.765 8.765 8.674 0.091 RESID 28 (I): HA 4.305 4.305 4.443 -0.138 RESID 28 (I): H 8.835 8.835 8.900 -0.065 RESID 29 (N): HA 4.313 4.313 4.403 -0.090 RESID 29 (N): H 9.418 9.418 8.746 0.672 RESID 30 (G): H 8.207 8.207 8.654 -0.447 RESID 31 (K): HA 5.285 5.285 4.994 0.291 RESID 31 (K): H 7.713 7.713 7.271 0.442 RESID 32 (C): HA 4.921 4.921 4.705 0.215 RESID 32 (C): H 8.299 8.299 8.916 -0.617 RESID 33 (D): HA 5.101 5.101 5.087 0.014 RESID 33 (D): H 9.461 9.461 8.590 0.871 RESID 34 (C): HA 5.199 5.199 5.284 -0.085 RESID 34 (C): H 9.020 9.020 8.426 0.594 RESID 35 (T): HA 4.893 4.893 4.918 -0.025 RESID 35 (T): H 8.687 8.687 9.078 -0.391 RESID 36 (P): HA 4.320 4.320 4.450 -0.130 N HA C CA CB H RESID 3 (I): ----- 0.016 ----- ----- ----- 0.092 RESID 4 (N): ----- 0.036 ----- ----- ----- 0.205 RESID 5 (V): ----- -0.147 ----- ----- ----- -0.302 RESID 6 (K): ----- 0.021 ----- ----- ----- -0.020 RESID 7 (C): ----- 0.143 ----- ----- ----- -0.382 RESID 8 (K): ----- 0.090 ----- ----- ----- 0.905 RESID 9 (H): ----- 0.761 ----- ----- ----- -0.143 RESID 10 (S): ----- 0.377 ----- ----- ----- 1.192 RESID 12 (Q): ----- -0.067 ----- ----- ----- -0.702 RESID 13 (C): ----- 0.365 ----- ----- ----- -0.573 RESID 14 (L): ----- 0.216 ----- ----- ----- -0.497 RESID 15 (K): ----- 0.106 ----- ----- ----- 1.438 RESID 16 (P): ----- -0.162 ----- ----- ----- ----- RESID 17 (C): ----- 0.042 ----- ----- ----- 0.221 RESID 18 (K): ----- 0.219 ----- ----- ----- -0.037 RESID 19 (K): ----- -0.223 ----- ----- ----- 0.900 RESID 20 (A): ----- -0.193 ----- ----- ----- 0.004 RESID 21 (G): ----- ----- ----- ----- ----- 0.151 RESID 22 (M): ----- -0.225 ----- ----- ----- 0.663 RESID 23 (R): ----- 0.352 ----- ----- ----- -0.088 RESID 24 (F): ----- -0.528 ----- ----- ----- 1.053 RESID 25 (G): ----- ----- ----- ----- ----- -0.583 RESID 26 (K): ----- -0.080 ----- ----- ----- 0.217 RESID 27 (C): ----- 0.218 ----- ----- ----- 0.091 RESID 28 (I): ----- -0.138 ----- ----- ----- -0.065 RESID 29 (N): ----- -0.090 ----- ----- ----- 0.672 RESID 30 (G): ----- ----- ----- ----- ----- -0.447 RESID 31 (K): ----- 0.291 ----- ----- ----- 0.442 RESID 32 (C): ----- 0.215 ----- ----- ----- -0.617 RESID 33 (D): ----- 0.014 ----- ----- ----- 0.871 RESID 34 (C): ----- -0.085 ----- ----- ----- 0.594 RESID 35 (T): ----- -0.025 ----- ----- ----- -0.391 RESID 36 (P): ----- -0.130 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 38 Average Difference: -0.034 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 32 Average Difference: -0.193 +/- 0.610 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 8.697 0.418 RESID 3 (I): HA 4.668 4.668 4.407 0.261 RESID 3 (I): H 8.105 8.105 8.004 0.101 RESID 4 (N): HA 4.683 4.683 4.735 -0.052 RESID 4 (N): H 8.843 8.843 8.724 0.119 RESID 5 (V): HA 4.122 4.122 4.260 -0.138 RESID 5 (V): H 7.632 7.632 7.626 0.006 RESID 6 (K): HA 4.771 4.771 4.789 -0.018 RESID 6 (K): H 8.497 8.497 8.396 0.101 RESID 7 (C): HA 4.608 4.608 4.425 0.183 RESID 7 (C): H 8.063 8.063 8.489 -0.426 RESID 8 (K): HA 4.332 4.332 4.193 0.139 RESID 8 (K): H 8.962 8.962 8.405 0.557 RESID 9 (H): HA 5.086 5.086 4.752 0.334 RESID 9 (H): H 8.069 8.069 7.713 0.356 RESID 10 (S): HA 4.790 4.790 4.290 0.500 RESID 10 (S): H 9.947 9.947 8.750 1.197 RESID 12 (Q): HA 4.234 4.234 4.303 -0.069 RESID 12 (Q): H 7.448 7.448 7.491 -0.043 RESID 13 (C): HA 4.707 4.707 4.379 0.328 RESID 13 (C): H 8.045 8.045 8.529 -0.484 RESID 14 (L): HA 4.139 4.139 4.131 0.008 RESID 14 (L): H 7.068 7.068 8.109 -1.041 RESID 15 (K): HA 4.206 4.206 4.154 0.052 RESID 15 (K): H 9.046 9.046 7.477 1.569 RESID 16 (P): HA 4.199 4.199 4.560 -0.361 RESID 17 (C): HA 4.412 4.412 4.225 0.187 RESID 17 (C): H 7.954 7.954 7.758 0.196 RESID 18 (K): HA 4.266 4.266 4.018 0.248 RESID 18 (K): H 7.828 7.828 7.832 -0.004 RESID 19 (K): HA 4.021 4.021 4.247 -0.226 RESID 19 (K): H 8.499 8.499 7.761 0.738 RESID 20 (A): HA 4.403 4.403 4.396 0.007 RESID 20 (A): H 7.339 7.339 7.504 -0.165 RESID 21 (G): H 7.925 7.925 7.679 0.246 RESID 22 (M): HA 4.525 4.525 4.929 -0.404 RESID 22 (M): H 8.058 8.058 7.443 0.615 RESID 23 (R): HA 4.432 4.432 4.157 0.275 RESID 23 (R): H 8.488 8.488 8.452 0.036 RESID 24 (F): HA 4.326 4.326 4.801 -0.475 RESID 24 (F): H 8.165 8.165 7.131 1.034 RESID 25 (G): H 8.050 8.050 8.573 -0.523 RESID 26 (K): HA 4.590 4.590 4.703 -0.113 RESID 26 (K): H 8.989 8.989 8.687 0.302 RESID 27 (C): HA 4.760 4.760 4.694 0.066 RESID 27 (C): H 8.765 8.765 8.619 0.146 RESID 28 (I): HA 4.305 4.305 4.450 -0.145 RESID 28 (I): H 8.835 8.835 9.045 -0.210 RESID 29 (N): HA 4.313 4.313 4.472 -0.159 RESID 29 (N): H 9.418 9.418 8.626 0.792 RESID 30 (G): H 8.207 8.207 8.531 -0.324 RESID 31 (K): HA 5.285 5.285 5.166 0.119 RESID 31 (K): H 7.713 7.713 7.123 0.590 RESID 32 (C): HA 4.921 4.921 5.009 -0.088 RESID 32 (C): H 8.299 8.299 8.672 -0.373 RESID 33 (D): HA 5.101 5.101 5.033 0.068 RESID 33 (D): H 9.461 9.461 8.663 0.798 RESID 34 (C): HA 5.199 5.199 5.179 0.020 RESID 34 (C): H 9.020 9.020 8.925 0.095 RESID 35 (T): HA 4.893 4.893 4.808 0.085 RESID 35 (T): H 8.687 8.687 8.720 -0.033 RESID 36 (P): HA 4.320 4.320 4.535 -0.215 N HA C CA CB H RESID 3 (I): ----- 0.261 ----- ----- ----- 0.101 RESID 4 (N): ----- -0.052 ----- ----- ----- 0.119 RESID 5 (V): ----- -0.138 ----- ----- ----- 0.006 RESID 6 (K): ----- -0.018 ----- ----- ----- 0.101 RESID 7 (C): ----- 0.183 ----- ----- ----- -0.426 RESID 8 (K): ----- 0.139 ----- ----- ----- 0.557 RESID 9 (H): ----- 0.334 ----- ----- ----- 0.356 RESID 10 (S): ----- 0.500 ----- ----- ----- 1.197 RESID 12 (Q): ----- -0.069 ----- ----- ----- -0.043 RESID 13 (C): ----- 0.328 ----- ----- ----- -0.484 RESID 14 (L): ----- 0.008 ----- ----- ----- -1.041 RESID 15 (K): ----- 0.052 ----- ----- ----- 1.569 RESID 16 (P): ----- -0.361 ----- ----- ----- ----- RESID 17 (C): ----- 0.187 ----- ----- ----- 0.196 RESID 18 (K): ----- 0.248 ----- ----- ----- -0.004 RESID 19 (K): ----- -0.226 ----- ----- ----- 0.738 RESID 20 (A): ----- 0.007 ----- ----- ----- -0.165 RESID 21 (G): ----- ----- ----- ----- ----- 0.246 RESID 22 (M): ----- -0.404 ----- ----- ----- 0.615 RESID 23 (R): ----- 0.275 ----- ----- ----- 0.036 RESID 24 (F): ----- -0.475 ----- ----- ----- 1.034 RESID 25 (G): ----- ----- ----- ----- ----- -0.523 RESID 26 (K): ----- -0.113 ----- ----- ----- 0.302 RESID 27 (C): ----- 0.066 ----- ----- ----- 0.146 RESID 28 (I): ----- -0.145 ----- ----- ----- -0.210 RESID 29 (N): ----- -0.159 ----- ----- ----- 0.792 RESID 30 (G): ----- ----- ----- ----- ----- -0.324 RESID 31 (K): ----- 0.119 ----- ----- ----- 0.590 RESID 32 (C): ----- -0.088 ----- ----- ----- -0.373 RESID 33 (D): ----- 0.068 ----- ----- ----- 0.798 RESID 34 (C): ----- 0.020 ----- ----- ----- 0.095 RESID 35 (T): ----- 0.085 ----- ----- ----- -0.033 RESID 36 (P): ----- -0.215 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 38 Average Difference: -0.063 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 32 Average Difference: -0.200 +/- 0.544 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 7.770 1.345 RESID 3 (I): HA 4.668 4.668 4.702 -0.034 RESID 3 (I): H 8.105 8.105 8.618 -0.513 RESID 4 (N): HA 4.683 4.683 4.620 0.063 RESID 4 (N): H 8.843 8.843 8.607 0.236 RESID 5 (V): HA 4.122 4.122 4.037 0.085 RESID 5 (V): H 7.632 7.632 7.618 0.014 RESID 6 (K): HA 4.771 4.771 4.418 0.353 RESID 6 (K): H 8.497 8.497 8.331 0.166 RESID 7 (C): HA 4.608 4.608 4.312 0.296 RESID 7 (C): H 8.063 8.063 8.385 -0.322 RESID 8 (K): HA 4.332 4.332 4.122 0.210 RESID 8 (K): H 8.962 8.962 8.491 0.471 RESID 9 (H): HA 5.086 5.086 4.746 0.340 RESID 9 (H): H 8.069 8.069 7.619 0.450 RESID 10 (S): HA 4.790 4.790 4.269 0.521 RESID 10 (S): H 9.947 9.947 8.864 1.083 RESID 12 (Q): HA 4.234 4.234 4.309 -0.075 RESID 12 (Q): H 7.448 7.448 7.904 -0.456 RESID 13 (C): HA 4.707 4.707 4.409 0.298 RESID 13 (C): H 8.045 8.045 8.396 -0.351 RESID 14 (L): HA 4.139 4.139 4.169 -0.030 RESID 14 (L): H 7.068 7.068 7.725 -0.657 RESID 15 (K): HA 4.206 4.206 4.273 -0.067 RESID 15 (K): H 9.046 9.046 7.485 1.561 RESID 16 (P): HA 4.199 4.199 4.456 -0.257 RESID 17 (C): HA 4.412 4.412 4.359 0.053 RESID 17 (C): H 7.954 7.954 7.863 0.091 RESID 18 (K): HA 4.266 4.266 4.287 -0.021 RESID 18 (K): H 7.828 7.828 7.799 0.029 RESID 19 (K): HA 4.021 4.021 4.228 -0.207 RESID 19 (K): H 8.499 8.499 7.620 0.879 RESID 20 (A): HA 4.403 4.403 4.330 0.073 RESID 20 (A): H 7.339 7.339 7.249 0.090 RESID 21 (G): H 7.925 7.925 7.555 0.370 RESID 22 (M): HA 4.525 4.525 4.829 -0.304 RESID 22 (M): H 8.058 8.058 7.504 0.554 RESID 23 (R): HA 4.432 4.432 4.101 0.331 RESID 23 (R): H 8.488 8.488 8.594 -0.106 RESID 24 (F): HA 4.326 4.326 4.748 -0.422 RESID 24 (F): H 8.165 8.165 7.104 1.061 RESID 25 (G): H 8.050 8.050 8.687 -0.637 RESID 26 (K): HA 4.590 4.590 4.658 -0.068 RESID 26 (K): H 8.989 8.989 8.630 0.359 RESID 27 (C): HA 4.760 4.760 4.653 0.107 RESID 27 (C): H 8.765 8.765 8.619 0.146 RESID 28 (I): HA 4.305 4.305 4.445 -0.140 RESID 28 (I): H 8.835 8.835 8.853 -0.018 RESID 29 (N): HA 4.313 4.313 4.446 -0.133 RESID 29 (N): H 9.418 9.418 8.687 0.731 RESID 30 (G): H 8.207 8.207 8.609 -0.402 RESID 31 (K): HA 5.285 5.285 5.072 0.213 RESID 31 (K): H 7.713 7.713 7.135 0.578 RESID 32 (C): HA 4.921 4.921 5.203 -0.282 RESID 32 (C): H 8.299 8.299 8.523 -0.224 RESID 33 (D): HA 5.101 5.101 5.040 0.061 RESID 33 (D): H 9.461 9.461 8.360 1.101 RESID 34 (C): HA 5.199 5.199 5.308 -0.109 RESID 34 (C): H 9.020 9.020 8.903 0.117 RESID 35 (T): HA 4.893 4.893 4.907 -0.014 RESID 35 (T): H 8.687 8.687 9.126 -0.439 RESID 36 (P): HA 4.320 4.320 4.465 -0.145 N HA C CA CB H RESID 3 (I): ----- -0.034 ----- ----- ----- -0.513 RESID 4 (N): ----- 0.063 ----- ----- ----- 0.236 RESID 5 (V): ----- 0.085 ----- ----- ----- 0.014 RESID 6 (K): ----- 0.353 ----- ----- ----- 0.166 RESID 7 (C): ----- 0.296 ----- ----- ----- -0.322 RESID 8 (K): ----- 0.210 ----- ----- ----- 0.471 RESID 9 (H): ----- 0.340 ----- ----- ----- 0.450 RESID 10 (S): ----- 0.521 ----- ----- ----- 1.083 RESID 12 (Q): ----- -0.075 ----- ----- ----- -0.456 RESID 13 (C): ----- 0.298 ----- ----- ----- -0.351 RESID 14 (L): ----- -0.030 ----- ----- ----- -0.657 RESID 15 (K): ----- -0.067 ----- ----- ----- 1.561 RESID 16 (P): ----- -0.257 ----- ----- ----- ----- RESID 17 (C): ----- 0.053 ----- ----- ----- 0.091 RESID 18 (K): ----- -0.021 ----- ----- ----- 0.029 RESID 19 (K): ----- -0.207 ----- ----- ----- 0.879 RESID 20 (A): ----- 0.073 ----- ----- ----- 0.090 RESID 21 (G): ----- ----- ----- ----- ----- 0.370 RESID 22 (M): ----- -0.304 ----- ----- ----- 0.554 RESID 23 (R): ----- 0.331 ----- ----- ----- -0.106 RESID 24 (F): ----- -0.422 ----- ----- ----- 1.061 RESID 25 (G): ----- ----- ----- ----- ----- -0.637 RESID 26 (K): ----- -0.068 ----- ----- ----- 0.359 RESID 27 (C): ----- 0.107 ----- ----- ----- 0.146 RESID 28 (I): ----- -0.140 ----- ----- ----- -0.018 RESID 29 (N): ----- -0.133 ----- ----- ----- 0.731 RESID 30 (G): ----- ----- ----- ----- ----- -0.402 RESID 31 (K): ----- 0.213 ----- ----- ----- 0.578 RESID 32 (C): ----- -0.282 ----- ----- ----- -0.224 RESID 33 (D): ----- 0.061 ----- ----- ----- 1.101 RESID 34 (C): ----- -0.109 ----- ----- ----- 0.117 RESID 35 (T): ----- -0.014 ----- ----- ----- -0.439 RESID 36 (P): ----- -0.145 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 38 Average Difference: -0.043 +/- 0.274 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: 0.625 ppm Count: 32 Average Difference: -0.228 +/- 0.591 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 7.884 1.231 RESID 3 (I): HA 4.668 4.668 4.641 0.027 RESID 3 (I): H 8.105 8.105 8.050 0.055 RESID 4 (N): HA 4.683 4.683 4.648 0.035 RESID 4 (N): H 8.843 8.843 8.633 0.210 RESID 5 (V): HA 4.122 4.122 4.302 -0.180 RESID 5 (V): H 7.632 7.632 7.665 -0.033 RESID 6 (K): HA 4.771 4.771 4.599 0.172 RESID 6 (K): H 8.497 8.497 8.331 0.166 RESID 7 (C): HA 4.608 4.608 4.364 0.244 RESID 7 (C): H 8.063 8.063 8.528 -0.465 RESID 8 (K): HA 4.332 4.332 4.213 0.119 RESID 8 (K): H 8.962 8.962 8.360 0.602 RESID 9 (H): HA 5.086 5.086 4.817 0.269 RESID 9 (H): H 8.069 8.069 7.787 0.282 RESID 10 (S): HA 4.790 4.790 4.301 0.489 RESID 10 (S): H 9.947 9.947 8.574 1.373 RESID 12 (Q): HA 4.234 4.234 4.223 0.011 RESID 12 (Q): H 7.448 7.448 7.973 -0.525 RESID 13 (C): HA 4.707 4.707 4.275 0.432 RESID 13 (C): H 8.045 8.045 8.057 -0.012 RESID 14 (L): HA 4.139 4.139 4.084 0.055 RESID 14 (L): H 7.068 7.068 7.690 -0.622 RESID 15 (K): HA 4.206 4.206 4.129 0.077 RESID 15 (K): H 9.046 9.046 7.826 1.220 RESID 16 (P): HA 4.199 4.199 4.427 -0.228 RESID 17 (C): HA 4.412 4.412 4.405 0.007 RESID 17 (C): H 7.954 7.954 7.648 0.306 RESID 18 (K): HA 4.266 4.266 4.158 0.108 RESID 18 (K): H 7.828 7.828 8.270 -0.442 RESID 19 (K): HA 4.021 4.021 4.265 -0.244 RESID 19 (K): H 8.499 8.499 7.648 0.851 RESID 20 (A): HA 4.403 4.403 4.438 -0.035 RESID 20 (A): H 7.339 7.339 7.527 -0.188 RESID 21 (G): H 7.925 7.925 7.429 0.496 RESID 22 (M): HA 4.525 4.525 4.778 -0.253 RESID 22 (M): H 8.058 8.058 7.558 0.500 RESID 23 (R): HA 4.432 4.432 4.047 0.385 RESID 23 (R): H 8.488 8.488 8.530 -0.042 RESID 24 (F): HA 4.326 4.326 4.839 -0.513 RESID 24 (F): H 8.165 8.165 7.191 0.974 RESID 25 (G): H 8.050 8.050 8.757 -0.707 RESID 26 (K): HA 4.590 4.590 4.660 -0.070 RESID 26 (K): H 8.989 8.989 8.611 0.378 RESID 27 (C): HA 4.760 4.760 4.650 0.110 RESID 27 (C): H 8.765 8.765 8.640 0.125 RESID 28 (I): HA 4.305 4.305 4.480 -0.175 RESID 28 (I): H 8.835 8.835 8.977 -0.142 RESID 29 (N): HA 4.313 4.313 4.453 -0.140 RESID 29 (N): H 9.418 9.418 8.587 0.831 RESID 30 (G): H 8.207 8.207 8.739 -0.532 RESID 31 (K): HA 5.285 5.285 4.629 0.656 RESID 31 (K): H 7.713 7.713 7.180 0.533 RESID 32 (C): HA 4.921 4.921 5.021 -0.100 RESID 32 (C): H 8.299 8.299 8.689 -0.390 RESID 33 (D): HA 5.101 5.101 5.007 0.094 RESID 33 (D): H 9.461 9.461 8.533 0.928 RESID 34 (C): HA 5.199 5.199 5.002 0.197 RESID 34 (C): H 9.020 9.020 8.869 0.151 RESID 35 (T): HA 4.893 4.893 4.957 -0.064 RESID 35 (T): H 8.687 8.687 9.118 -0.431 RESID 36 (P): HA 4.320 4.320 4.515 -0.195 N HA C CA CB H RESID 3 (I): ----- 0.027 ----- ----- ----- 0.055 RESID 4 (N): ----- 0.035 ----- ----- ----- 0.210 RESID 5 (V): ----- -0.180 ----- ----- ----- -0.033 RESID 6 (K): ----- 0.172 ----- ----- ----- 0.166 RESID 7 (C): ----- 0.244 ----- ----- ----- -0.465 RESID 8 (K): ----- 0.119 ----- ----- ----- 0.602 RESID 9 (H): ----- 0.269 ----- ----- ----- 0.282 RESID 10 (S): ----- 0.489 ----- ----- ----- 1.373 RESID 12 (Q): ----- 0.011 ----- ----- ----- -0.525 RESID 13 (C): ----- 0.432 ----- ----- ----- -0.012 RESID 14 (L): ----- 0.055 ----- ----- ----- -0.622 RESID 15 (K): ----- 0.077 ----- ----- ----- 1.220 RESID 16 (P): ----- -0.228 ----- ----- ----- ----- RESID 17 (C): ----- 0.007 ----- ----- ----- 0.306 RESID 18 (K): ----- 0.108 ----- ----- ----- -0.442 RESID 19 (K): ----- -0.244 ----- ----- ----- 0.851 RESID 20 (A): ----- -0.035 ----- ----- ----- -0.188 RESID 21 (G): ----- ----- ----- ----- ----- 0.496 RESID 22 (M): ----- -0.253 ----- ----- ----- 0.500 RESID 23 (R): ----- 0.385 ----- ----- ----- -0.042 RESID 24 (F): ----- -0.513 ----- ----- ----- 0.974 RESID 25 (G): ----- ----- ----- ----- ----- -0.707 RESID 26 (K): ----- -0.070 ----- ----- ----- 0.378 RESID 27 (C): ----- 0.110 ----- ----- ----- 0.125 RESID 28 (I): ----- -0.175 ----- ----- ----- -0.142 RESID 29 (N): ----- -0.140 ----- ----- ----- 0.831 RESID 30 (G): ----- ----- ----- ----- ----- -0.532 RESID 31 (K): ----- 0.656 ----- ----- ----- 0.533 RESID 32 (C): ----- -0.100 ----- ----- ----- -0.390 RESID 33 (D): ----- 0.094 ----- ----- ----- 0.928 RESID 34 (C): ----- 0.197 ----- ----- ----- 0.151 RESID 35 (T): ----- -0.064 ----- ----- ----- -0.431 RESID 36 (P): ----- -0.195 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 38 Average Difference: -0.087 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 32 Average Difference: -0.209 +/- 0.583 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 7.788 1.327 RESID 3 (I): HA 4.668 4.668 4.688 -0.020 RESID 3 (I): H 8.105 8.105 8.064 0.041 RESID 4 (N): HA 4.683 4.683 4.553 0.130 RESID 4 (N): H 8.843 8.843 8.559 0.284 RESID 5 (V): HA 4.122 4.122 4.061 0.061 RESID 5 (V): H 7.632 7.632 7.600 0.032 RESID 6 (K): HA 4.771 4.771 4.624 0.147 RESID 6 (K): H 8.497 8.497 8.418 0.079 RESID 7 (C): HA 4.608 4.608 4.380 0.228 RESID 7 (C): H 8.063 8.063 8.365 -0.302 RESID 8 (K): HA 4.332 4.332 4.274 0.058 RESID 8 (K): H 8.962 8.962 8.566 0.397 RESID 9 (H): HA 5.086 5.086 4.807 0.279 RESID 9 (H): H 8.069 8.069 7.661 0.408 RESID 10 (S): HA 4.790 4.790 4.319 0.471 RESID 10 (S): H 9.947 9.947 8.575 1.372 RESID 12 (Q): HA 4.234 4.234 4.261 -0.027 RESID 12 (Q): H 7.448 7.448 7.688 -0.240 RESID 13 (C): HA 4.707 4.707 4.426 0.281 RESID 13 (C): H 8.045 8.045 7.902 0.143 RESID 14 (L): HA 4.139 4.139 4.110 0.029 RESID 14 (L): H 7.068 7.068 7.782 -0.714 RESID 15 (K): HA 4.206 4.206 4.134 0.072 RESID 15 (K): H 9.046 9.046 8.048 0.998 RESID 16 (P): HA 4.199 4.199 4.509 -0.310 RESID 17 (C): HA 4.412 4.412 4.364 0.048 RESID 17 (C): H 7.954 7.954 7.672 0.282 RESID 18 (K): HA 4.266 4.266 4.151 0.115 RESID 18 (K): H 7.828 7.828 8.249 -0.421 RESID 19 (K): HA 4.021 4.021 4.244 -0.223 RESID 19 (K): H 8.499 8.499 7.884 0.615 RESID 20 (A): HA 4.403 4.403 4.484 -0.081 RESID 20 (A): H 7.339 7.339 7.458 -0.119 RESID 21 (G): H 7.925 7.925 7.355 0.570 RESID 22 (M): HA 4.525 4.525 4.802 -0.277 RESID 22 (M): H 8.058 8.058 7.418 0.640 RESID 23 (R): HA 4.432 4.432 4.112 0.320 RESID 23 (R): H 8.488 8.488 8.250 0.238 RESID 24 (F): HA 4.326 4.326 4.873 -0.547 RESID 24 (F): H 8.165 8.165 7.272 0.893 RESID 25 (G): H 8.050 8.050 8.566 -0.516 RESID 26 (K): HA 4.590 4.590 4.698 -0.108 RESID 26 (K): H 8.989 8.989 8.689 0.300 RESID 27 (C): HA 4.760 4.760 4.567 0.193 RESID 27 (C): H 8.765 8.765 8.618 0.147 RESID 28 (I): HA 4.305 4.305 4.354 -0.049 RESID 28 (I): H 8.835 8.835 8.944 -0.109 RESID 29 (N): HA 4.313 4.313 4.463 -0.150 RESID 29 (N): H 9.418 9.418 8.548 0.870 RESID 30 (G): H 8.207 8.207 8.098 0.109 RESID 31 (K): HA 5.285 5.285 4.936 0.349 RESID 31 (K): H 7.713 7.713 7.631 0.082 RESID 32 (C): HA 4.921 4.921 4.955 -0.034 RESID 32 (C): H 8.299 8.299 8.808 -0.509 RESID 33 (D): HA 5.101 5.101 4.945 0.156 RESID 33 (D): H 9.461 9.461 8.447 1.014 RESID 34 (C): HA 5.199 5.199 5.185 0.014 RESID 34 (C): H 9.020 9.020 8.895 0.125 RESID 35 (T): HA 4.893 4.893 4.961 -0.068 RESID 35 (T): H 8.687 8.687 9.068 -0.381 RESID 36 (P): HA 4.320 4.320 4.461 -0.141 N HA C CA CB H RESID 3 (I): ----- -0.020 ----- ----- ----- 0.041 RESID 4 (N): ----- 0.130 ----- ----- ----- 0.284 RESID 5 (V): ----- 0.061 ----- ----- ----- 0.032 RESID 6 (K): ----- 0.147 ----- ----- ----- 0.079 RESID 7 (C): ----- 0.228 ----- ----- ----- -0.302 RESID 8 (K): ----- 0.058 ----- ----- ----- 0.397 RESID 9 (H): ----- 0.279 ----- ----- ----- 0.408 RESID 10 (S): ----- 0.471 ----- ----- ----- 1.372 RESID 12 (Q): ----- -0.027 ----- ----- ----- -0.240 RESID 13 (C): ----- 0.281 ----- ----- ----- 0.143 RESID 14 (L): ----- 0.029 ----- ----- ----- -0.714 RESID 15 (K): ----- 0.072 ----- ----- ----- 0.998 RESID 16 (P): ----- -0.310 ----- ----- ----- ----- RESID 17 (C): ----- 0.048 ----- ----- ----- 0.282 RESID 18 (K): ----- 0.115 ----- ----- ----- -0.421 RESID 19 (K): ----- -0.223 ----- ----- ----- 0.615 RESID 20 (A): ----- -0.081 ----- ----- ----- -0.119 RESID 21 (G): ----- ----- ----- ----- ----- 0.570 RESID 22 (M): ----- -0.277 ----- ----- ----- 0.640 RESID 23 (R): ----- 0.320 ----- ----- ----- 0.238 RESID 24 (F): ----- -0.547 ----- ----- ----- 0.893 RESID 25 (G): ----- ----- ----- ----- ----- -0.516 RESID 26 (K): ----- -0.108 ----- ----- ----- 0.300 RESID 27 (C): ----- 0.193 ----- ----- ----- 0.147 RESID 28 (I): ----- -0.049 ----- ----- ----- -0.109 RESID 29 (N): ----- -0.150 ----- ----- ----- 0.870 RESID 30 (G): ----- ----- ----- ----- ----- 0.109 RESID 31 (K): ----- 0.349 ----- ----- ----- 0.082 RESID 32 (C): ----- -0.034 ----- ----- ----- -0.509 RESID 33 (D): ----- 0.156 ----- ----- ----- 1.014 RESID 34 (C): ----- 0.014 ----- ----- ----- 0.125 RESID 35 (T): ----- -0.068 ----- ----- ----- -0.381 RESID 36 (P): ----- -0.141 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 38 Average Difference: -0.007 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 32 Average Difference: -0.239 +/- 0.531 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 8.060 1.055 RESID 3 (I): HA 4.668 4.668 4.629 0.039 RESID 3 (I): H 8.105 8.105 8.153 -0.048 RESID 4 (N): HA 4.683 4.683 4.706 -0.023 RESID 4 (N): H 8.843 8.843 8.808 0.035 RESID 5 (V): HA 4.122 4.122 4.310 -0.188 RESID 5 (V): H 7.632 7.632 8.056 -0.424 RESID 6 (K): HA 4.771 4.771 4.560 0.211 RESID 6 (K): H 8.497 8.497 8.565 -0.068 RESID 7 (C): HA 4.608 4.608 4.415 0.193 RESID 7 (C): H 8.063 8.063 8.511 -0.448 RESID 8 (K): HA 4.332 4.332 4.146 0.186 RESID 8 (K): H 8.962 8.962 8.348 0.614 RESID 9 (H): HA 5.086 5.086 4.809 0.277 RESID 9 (H): H 8.069 8.069 7.553 0.516 RESID 10 (S): HA 4.790 4.790 4.271 0.519 RESID 10 (S): H 9.947 9.947 8.697 1.250 RESID 12 (Q): HA 4.234 4.234 4.311 -0.077 RESID 12 (Q): H 7.448 7.448 7.571 -0.123 RESID 13 (C): HA 4.707 4.707 4.535 0.172 RESID 13 (C): H 8.045 8.045 7.697 0.348 RESID 14 (L): HA 4.139 4.139 3.999 0.140 RESID 14 (L): H 7.068 7.068 7.644 -0.576 RESID 15 (K): HA 4.206 4.206 4.082 0.124 RESID 15 (K): H 9.046 9.046 7.543 1.503 RESID 16 (P): HA 4.199 4.199 4.436 -0.237 RESID 17 (C): HA 4.412 4.412 4.391 0.021 RESID 17 (C): H 7.954 7.954 7.740 0.214 RESID 18 (K): HA 4.266 4.266 4.161 0.105 RESID 18 (K): H 7.828 7.828 8.115 -0.287 RESID 19 (K): HA 4.021 4.021 4.221 -0.201 RESID 19 (K): H 8.499 8.499 7.644 0.855 RESID 20 (A): HA 4.403 4.403 4.455 -0.052 RESID 20 (A): H 7.339 7.339 7.276 0.063 RESID 21 (G): H 7.925 7.925 7.715 0.210 RESID 22 (M): HA 4.525 4.525 4.740 -0.215 RESID 22 (M): H 8.058 8.058 7.677 0.381 RESID 23 (R): HA 4.432 4.432 3.996 0.436 RESID 23 (R): H 8.488 8.488 8.270 0.218 RESID 24 (F): HA 4.326 4.326 4.764 -0.438 RESID 24 (F): H 8.165 8.165 7.198 0.967 RESID 25 (G): H 8.050 8.050 8.561 -0.511 RESID 26 (K): HA 4.590 4.590 4.647 -0.057 RESID 26 (K): H 8.989 8.989 8.263 0.726 RESID 27 (C): HA 4.760 4.760 4.635 0.125 RESID 27 (C): H 8.765 8.765 8.565 0.200 RESID 28 (I): HA 4.305 4.305 4.506 -0.201 RESID 28 (I): H 8.835 8.835 9.116 -0.281 RESID 29 (N): HA 4.313 4.313 4.415 -0.102 RESID 29 (N): H 9.418 9.418 8.588 0.830 RESID 30 (G): H 8.207 8.207 8.452 -0.245 RESID 31 (K): HA 5.285 5.285 4.688 0.597 RESID 31 (K): H 7.713 7.713 7.298 0.415 RESID 32 (C): HA 4.921 4.921 4.593 0.328 RESID 32 (C): H 8.299 8.299 8.914 -0.615 RESID 33 (D): HA 5.101 5.101 4.954 0.147 RESID 33 (D): H 9.461 9.461 8.181 1.280 RESID 34 (C): HA 5.199 5.199 5.252 -0.053 RESID 34 (C): H 9.020 9.020 8.854 0.166 RESID 35 (T): HA 4.893 4.893 4.888 0.005 RESID 35 (T): H 8.687 8.687 9.228 -0.541 RESID 36 (P): HA 4.320 4.320 4.547 -0.227 N HA C CA CB H RESID 3 (I): ----- 0.039 ----- ----- ----- -0.048 RESID 4 (N): ----- -0.023 ----- ----- ----- 0.035 RESID 5 (V): ----- -0.188 ----- ----- ----- -0.424 RESID 6 (K): ----- 0.211 ----- ----- ----- -0.068 RESID 7 (C): ----- 0.193 ----- ----- ----- -0.448 RESID 8 (K): ----- 0.186 ----- ----- ----- 0.614 RESID 9 (H): ----- 0.277 ----- ----- ----- 0.516 RESID 10 (S): ----- 0.519 ----- ----- ----- 1.250 RESID 12 (Q): ----- -0.077 ----- ----- ----- -0.123 RESID 13 (C): ----- 0.172 ----- ----- ----- 0.348 RESID 14 (L): ----- 0.140 ----- ----- ----- -0.576 RESID 15 (K): ----- 0.124 ----- ----- ----- 1.503 RESID 16 (P): ----- -0.237 ----- ----- ----- ----- RESID 17 (C): ----- 0.021 ----- ----- ----- 0.214 RESID 18 (K): ----- 0.105 ----- ----- ----- -0.287 RESID 19 (K): ----- -0.201 ----- ----- ----- 0.855 RESID 20 (A): ----- -0.052 ----- ----- ----- 0.063 RESID 21 (G): ----- ----- ----- ----- ----- 0.210 RESID 22 (M): ----- -0.215 ----- ----- ----- 0.381 RESID 23 (R): ----- 0.436 ----- ----- ----- 0.218 RESID 24 (F): ----- -0.438 ----- ----- ----- 0.967 RESID 25 (G): ----- ----- ----- ----- ----- -0.511 RESID 26 (K): ----- -0.057 ----- ----- ----- 0.726 RESID 27 (C): ----- 0.125 ----- ----- ----- 0.200 RESID 28 (I): ----- -0.201 ----- ----- ----- -0.281 RESID 29 (N): ----- -0.102 ----- ----- ----- 0.830 RESID 30 (G): ----- ----- ----- ----- ----- -0.245 RESID 31 (K): ----- 0.597 ----- ----- ----- 0.415 RESID 32 (C): ----- 0.328 ----- ----- ----- -0.615 RESID 33 (D): ----- 0.147 ----- ----- ----- 1.280 RESID 34 (C): ----- -0.053 ----- ----- ----- 0.166 RESID 35 (T): ----- 0.005 ----- ----- ----- -0.541 RESID 36 (P): ----- -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: 0.280 ppm Count: 38 Average Difference: -0.061 +/- 0.276 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: 0.628 ppm Count: 32 Average Difference: -0.240 +/- 0.590 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 7.885 1.230 RESID 3 (I): HA 4.668 4.668 4.715 -0.047 RESID 3 (I): H 8.105 8.105 8.268 -0.163 RESID 4 (N): HA 4.683 4.683 4.556 0.127 RESID 4 (N): H 8.843 8.843 8.614 0.229 RESID 5 (V): HA 4.122 4.122 4.098 0.024 RESID 5 (V): H 7.632 7.632 7.454 0.178 RESID 6 (K): HA 4.771 4.771 4.297 0.474 RESID 6 (K): H 8.497 8.497 8.358 0.139 RESID 7 (C): HA 4.608 4.608 4.387 0.221 RESID 7 (C): H 8.063 8.063 8.482 -0.419 RESID 8 (K): HA 4.332 4.332 4.307 0.025 RESID 8 (K): H 8.962 8.962 8.353 0.609 RESID 9 (H): HA 5.086 5.086 4.795 0.291 RESID 9 (H): H 8.069 8.069 7.561 0.508 RESID 10 (S): HA 4.790 4.790 4.322 0.468 RESID 10 (S): H 9.947 9.947 8.754 1.193 RESID 12 (Q): HA 4.234 4.234 4.139 0.095 RESID 12 (Q): H 7.448 7.448 8.447 -0.999 RESID 13 (C): HA 4.707 4.707 4.366 0.341 RESID 13 (C): H 8.045 8.045 8.583 -0.538 RESID 14 (L): HA 4.139 4.139 4.086 0.053 RESID 14 (L): H 7.068 7.068 7.669 -0.601 RESID 15 (K): HA 4.206 4.206 4.287 -0.081 RESID 15 (K): H 9.046 9.046 7.562 1.484 RESID 16 (P): HA 4.199 4.199 4.404 -0.205 RESID 17 (C): HA 4.412 4.412 4.293 0.119 RESID 17 (C): H 7.954 7.954 8.430 -0.476 RESID 18 (K): HA 4.266 4.266 4.290 -0.024 RESID 18 (K): H 7.828 7.828 7.666 0.162 RESID 19 (K): HA 4.021 4.021 4.193 -0.172 RESID 19 (K): H 8.499 8.499 7.361 1.138 RESID 20 (A): HA 4.403 4.403 4.423 -0.020 RESID 20 (A): H 7.339 7.339 7.601 -0.262 RESID 21 (G): H 7.925 7.925 7.398 0.527 RESID 22 (M): HA 4.525 4.525 4.853 -0.328 RESID 22 (M): H 8.058 8.058 7.617 0.441 RESID 23 (R): HA 4.432 4.432 4.097 0.335 RESID 23 (R): H 8.488 8.488 8.378 0.110 RESID 24 (F): HA 4.326 4.326 4.745 -0.419 RESID 24 (F): H 8.165 8.165 7.076 1.089 RESID 25 (G): H 8.050 8.050 8.612 -0.562 RESID 26 (K): HA 4.590 4.590 4.679 -0.089 RESID 26 (K): H 8.989 8.989 8.831 0.158 RESID 27 (C): HA 4.760 4.760 4.663 0.097 RESID 27 (C): H 8.765 8.765 8.569 0.196 RESID 28 (I): HA 4.305 4.305 4.499 -0.194 RESID 28 (I): H 8.835 8.835 8.532 0.303 RESID 29 (N): HA 4.313 4.313 4.499 -0.186 RESID 29 (N): H 9.418 9.418 8.481 0.937 RESID 30 (G): H 8.207 8.207 8.134 0.073 RESID 31 (K): HA 5.285 5.285 4.739 0.546 RESID 31 (K): H 7.713 7.713 7.533 0.180 RESID 32 (C): HA 4.921 4.921 5.195 -0.274 RESID 32 (C): H 8.299 8.299 8.418 -0.119 RESID 33 (D): HA 5.101 5.101 5.084 0.017 RESID 33 (D): H 9.461 9.461 8.510 0.951 RESID 34 (C): HA 5.199 5.199 5.263 -0.064 RESID 34 (C): H 9.020 9.020 8.972 0.048 RESID 35 (T): HA 4.893 4.893 4.968 -0.075 RESID 35 (T): H 8.687 8.687 9.004 -0.317 RESID 36 (P): HA 4.320 4.320 4.529 -0.209 N HA C CA CB H RESID 3 (I): ----- -0.047 ----- ----- ----- -0.163 RESID 4 (N): ----- 0.127 ----- ----- ----- 0.229 RESID 5 (V): ----- 0.024 ----- ----- ----- 0.178 RESID 6 (K): ----- 0.474 ----- ----- ----- 0.139 RESID 7 (C): ----- 0.221 ----- ----- ----- -0.419 RESID 8 (K): ----- 0.025 ----- ----- ----- 0.609 RESID 9 (H): ----- 0.291 ----- ----- ----- 0.508 RESID 10 (S): ----- 0.468 ----- ----- ----- 1.193 RESID 12 (Q): ----- 0.095 ----- ----- ----- -0.999 RESID 13 (C): ----- 0.341 ----- ----- ----- -0.538 RESID 14 (L): ----- 0.053 ----- ----- ----- -0.601 RESID 15 (K): ----- -0.081 ----- ----- ----- 1.484 RESID 16 (P): ----- -0.205 ----- ----- ----- ----- RESID 17 (C): ----- 0.119 ----- ----- ----- -0.476 RESID 18 (K): ----- -0.024 ----- ----- ----- 0.162 RESID 19 (K): ----- -0.172 ----- ----- ----- 1.138 RESID 20 (A): ----- -0.020 ----- ----- ----- -0.262 RESID 21 (G): ----- ----- ----- ----- ----- 0.527 RESID 22 (M): ----- -0.328 ----- ----- ----- 0.441 RESID 23 (R): ----- 0.335 ----- ----- ----- 0.110 RESID 24 (F): ----- -0.419 ----- ----- ----- 1.089 RESID 25 (G): ----- ----- ----- ----- ----- -0.562 RESID 26 (K): ----- -0.089 ----- ----- ----- 0.158 RESID 27 (C): ----- 0.097 ----- ----- ----- 0.196 RESID 28 (I): ----- -0.194 ----- ----- ----- 0.303 RESID 29 (N): ----- -0.186 ----- ----- ----- 0.937 RESID 30 (G): ----- ----- ----- ----- ----- 0.073 RESID 31 (K): ----- 0.546 ----- ----- ----- 0.180 RESID 32 (C): ----- -0.274 ----- ----- ----- -0.119 RESID 33 (D): ----- 0.017 ----- ----- ----- 0.951 RESID 34 (C): ----- -0.064 ----- ----- ----- 0.048 RESID 35 (T): ----- -0.075 ----- ----- ----- -0.317 RESID 36 (P): ----- -0.209 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 38 Average Difference: -0.013 +/- 0.302 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: 0.647 ppm Count: 32 Average Difference: -0.232 +/- 0.614 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 7.690 1.425 RESID 3 (I): HA 4.668 4.668 4.669 -0.001 RESID 3 (I): H 8.105 8.105 8.419 -0.314 RESID 4 (N): HA 4.683 4.683 4.547 0.136 RESID 4 (N): H 8.843 8.843 8.543 0.300 RESID 5 (V): HA 4.122 4.122 4.092 0.030 RESID 5 (V): H 7.632 7.632 7.667 -0.035 RESID 6 (K): HA 4.771 4.771 4.655 0.116 RESID 6 (K): H 8.497 8.497 8.395 0.102 RESID 7 (C): HA 4.608 4.608 4.417 0.191 RESID 7 (C): H 8.063 8.063 8.492 -0.429 RESID 8 (K): HA 4.332 4.332 4.138 0.194 RESID 8 (K): H 8.962 8.962 8.463 0.499 RESID 9 (H): HA 5.086 5.086 4.786 0.300 RESID 9 (H): H 8.069 8.069 7.488 0.581 RESID 10 (S): HA 4.790 4.790 4.250 0.540 RESID 10 (S): H 9.947 9.947 8.644 1.303 RESID 12 (Q): HA 4.234 4.234 4.239 -0.005 RESID 12 (Q): H 7.448 7.448 7.626 -0.178 RESID 13 (C): HA 4.707 4.707 4.416 0.291 RESID 13 (C): H 8.045 8.045 7.814 0.231 RESID 14 (L): HA 4.139 4.139 4.060 0.079 RESID 14 (L): H 7.068 7.068 7.997 -0.929 RESID 15 (K): HA 4.206 4.206 4.158 0.048 RESID 15 (K): H 9.046 9.046 7.460 1.586 RESID 16 (P): HA 4.199 4.199 4.431 -0.232 RESID 17 (C): HA 4.412 4.412 4.248 0.164 RESID 17 (C): H 7.954 7.954 7.651 0.303 RESID 18 (K): HA 4.266 4.266 4.108 0.158 RESID 18 (K): H 7.828 7.828 7.776 0.052 RESID 19 (K): HA 4.021 4.021 4.253 -0.232 RESID 19 (K): H 8.499 8.499 7.470 1.029 RESID 20 (A): HA 4.403 4.403 4.341 0.062 RESID 20 (A): H 7.339 7.339 7.303 0.036 RESID 21 (G): H 7.925 7.925 7.680 0.245 RESID 22 (M): HA 4.525 4.525 4.794 -0.269 RESID 22 (M): H 8.058 8.058 7.441 0.617 RESID 23 (R): HA 4.432 4.432 4.101 0.331 RESID 23 (R): H 8.488 8.488 8.337 0.151 RESID 24 (F): HA 4.326 4.326 4.854 -0.528 RESID 24 (F): H 8.165 8.165 7.316 0.849 RESID 25 (G): H 8.050 8.050 8.725 -0.675 RESID 26 (K): HA 4.590 4.590 4.761 -0.171 RESID 26 (K): H 8.989 8.989 8.239 0.750 RESID 27 (C): HA 4.760 4.760 4.545 0.215 RESID 27 (C): H 8.765 8.765 8.617 0.148 RESID 28 (I): HA 4.305 4.305 4.449 -0.144 RESID 28 (I): H 8.835 8.835 8.953 -0.118 RESID 29 (N): HA 4.313 4.313 4.387 -0.074 RESID 29 (N): H 9.418 9.418 8.677 0.741 RESID 30 (G): H 8.207 8.207 8.510 -0.303 RESID 31 (K): HA 5.285 5.285 4.877 0.408 RESID 31 (K): H 7.713 7.713 7.543 0.170 RESID 32 (C): HA 4.921 4.921 4.474 0.447 RESID 32 (C): H 8.299 8.299 9.010 -0.711 RESID 33 (D): HA 5.101 5.101 4.951 0.150 RESID 33 (D): H 9.461 9.461 8.422 1.039 RESID 34 (C): HA 5.199 5.199 5.217 -0.018 RESID 34 (C): H 9.020 9.020 8.834 0.186 RESID 35 (T): HA 4.893 4.893 4.844 0.049 RESID 35 (T): H 8.687 8.687 9.169 -0.482 RESID 36 (P): HA 4.320 4.320 4.514 -0.194 N HA C CA CB H RESID 3 (I): ----- -0.001 ----- ----- ----- -0.314 RESID 4 (N): ----- 0.136 ----- ----- ----- 0.300 RESID 5 (V): ----- 0.030 ----- ----- ----- -0.035 RESID 6 (K): ----- 0.116 ----- ----- ----- 0.102 RESID 7 (C): ----- 0.191 ----- ----- ----- -0.429 RESID 8 (K): ----- 0.194 ----- ----- ----- 0.499 RESID 9 (H): ----- 0.300 ----- ----- ----- 0.581 RESID 10 (S): ----- 0.540 ----- ----- ----- 1.303 RESID 12 (Q): ----- -0.005 ----- ----- ----- -0.178 RESID 13 (C): ----- 0.291 ----- ----- ----- 0.231 RESID 14 (L): ----- 0.079 ----- ----- ----- -0.929 RESID 15 (K): ----- 0.048 ----- ----- ----- 1.586 RESID 16 (P): ----- -0.232 ----- ----- ----- ----- RESID 17 (C): ----- 0.164 ----- ----- ----- 0.303 RESID 18 (K): ----- 0.158 ----- ----- ----- 0.052 RESID 19 (K): ----- -0.232 ----- ----- ----- 1.029 RESID 20 (A): ----- 0.062 ----- ----- ----- 0.036 RESID 21 (G): ----- ----- ----- ----- ----- 0.245 RESID 22 (M): ----- -0.269 ----- ----- ----- 0.617 RESID 23 (R): ----- 0.331 ----- ----- ----- 0.151 RESID 24 (F): ----- -0.528 ----- ----- ----- 0.849 RESID 25 (G): ----- ----- ----- ----- ----- -0.675 RESID 26 (K): ----- -0.171 ----- ----- ----- 0.750 RESID 27 (C): ----- 0.215 ----- ----- ----- 0.148 RESID 28 (I): ----- -0.144 ----- ----- ----- -0.118 RESID 29 (N): ----- -0.074 ----- ----- ----- 0.741 RESID 30 (G): ----- ----- ----- ----- ----- -0.303 RESID 31 (K): ----- 0.408 ----- ----- ----- 0.170 RESID 32 (C): ----- 0.447 ----- ----- ----- -0.711 RESID 33 (D): ----- 0.150 ----- ----- ----- 1.039 RESID 34 (C): ----- -0.018 ----- ----- ----- 0.186 RESID 35 (T): ----- 0.049 ----- ----- ----- -0.482 RESID 36 (P): ----- -0.194 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 38 Average Difference: -0.064 +/- 0.287 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: 0.663 ppm Count: 32 Average Difference: -0.255 +/- 0.622 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 8.315 0.800 RESID 3 (I): HA 4.668 4.668 4.638 0.030 RESID 3 (I): H 8.105 8.105 8.765 -0.660 RESID 4 (N): HA 4.683 4.683 4.718 -0.035 RESID 4 (N): H 8.843 8.843 8.716 0.127 RESID 5 (V): HA 4.122 4.122 4.194 -0.072 RESID 5 (V): H 7.632 7.632 7.645 -0.013 RESID 6 (K): HA 4.771 4.771 4.783 -0.012 RESID 6 (K): H 8.497 8.497 8.337 0.160 RESID 7 (C): HA 4.608 4.608 4.401 0.207 RESID 7 (C): H 8.063 8.063 8.598 -0.535 RESID 8 (K): HA 4.332 4.332 4.193 0.139 RESID 8 (K): H 8.962 8.962 8.019 0.943 RESID 9 (H): HA 5.086 5.086 4.258 0.828 RESID 9 (H): H 8.069 8.069 8.298 -0.229 RESID 10 (S): HA 4.790 4.790 4.183 0.607 RESID 10 (S): H 9.947 9.947 8.696 1.251 RESID 12 (Q): HA 4.234 4.234 4.303 -0.069 RESID 12 (Q): H 7.448 7.448 7.995 -0.547 RESID 13 (C): HA 4.707 4.707 4.363 0.344 RESID 13 (C): H 8.045 8.045 7.906 0.139 RESID 14 (L): HA 4.139 4.139 4.062 0.077 RESID 14 (L): H 7.068 7.068 7.748 -0.680 RESID 15 (K): HA 4.206 4.206 4.239 -0.033 RESID 15 (K): H 9.046 9.046 7.715 1.331 RESID 16 (P): HA 4.199 4.199 4.475 -0.276 RESID 17 (C): HA 4.412 4.412 4.328 0.084 RESID 17 (C): H 7.954 7.954 7.772 0.182 RESID 18 (K): HA 4.266 4.266 4.328 -0.062 RESID 18 (K): H 7.828 7.828 7.993 -0.165 RESID 19 (K): HA 4.021 4.021 4.157 -0.136 RESID 19 (K): H 8.499 8.499 7.466 1.033 RESID 20 (A): HA 4.403 4.403 4.429 -0.026 RESID 20 (A): H 7.339 7.339 7.646 -0.307 RESID 21 (G): H 7.925 7.925 7.577 0.348 RESID 22 (M): HA 4.525 4.525 4.890 -0.365 RESID 22 (M): H 8.058 8.058 7.859 0.199 RESID 23 (R): HA 4.432 4.432 4.055 0.377 RESID 23 (R): H 8.488 8.488 8.571 -0.083 RESID 24 (F): HA 4.326 4.326 4.767 -0.441 RESID 24 (F): H 8.165 8.165 7.087 1.078 RESID 25 (G): H 8.050 8.050 8.461 -0.411 RESID 26 (K): HA 4.590 4.590 4.616 -0.026 RESID 26 (K): H 8.989 8.989 8.655 0.334 RESID 27 (C): HA 4.760 4.760 4.565 0.195 RESID 27 (C): H 8.765 8.765 8.656 0.109 RESID 28 (I): HA 4.305 4.305 4.405 -0.100 RESID 28 (I): H 8.835 8.835 8.921 -0.086 RESID 29 (N): HA 4.313 4.313 4.407 -0.094 RESID 29 (N): H 9.418 9.418 8.664 0.754 RESID 30 (G): H 8.207 8.207 8.670 -0.463 RESID 31 (K): HA 5.285 5.285 5.325 -0.040 RESID 31 (K): H 7.713 7.713 7.199 0.514 RESID 32 (C): HA 4.921 4.921 5.120 -0.199 RESID 32 (C): H 8.299 8.299 8.479 -0.180 RESID 33 (D): HA 5.101 5.101 5.159 -0.058 RESID 33 (D): H 9.461 9.461 8.682 0.779 RESID 34 (C): HA 5.199 5.199 5.040 0.159 RESID 34 (C): H 9.020 9.020 9.065 -0.045 RESID 35 (T): HA 4.893 4.893 4.835 0.058 RESID 35 (T): H 8.687 8.687 8.621 0.066 RESID 36 (P): HA 4.320 4.320 4.724 -0.404 N HA C CA CB H RESID 3 (I): ----- 0.030 ----- ----- ----- -0.660 RESID 4 (N): ----- -0.035 ----- ----- ----- 0.127 RESID 5 (V): ----- -0.072 ----- ----- ----- -0.013 RESID 6 (K): ----- -0.012 ----- ----- ----- 0.160 RESID 7 (C): ----- 0.207 ----- ----- ----- -0.535 RESID 8 (K): ----- 0.139 ----- ----- ----- 0.943 RESID 9 (H): ----- 0.828 ----- ----- ----- -0.229 RESID 10 (S): ----- 0.607 ----- ----- ----- 1.251 RESID 12 (Q): ----- -0.069 ----- ----- ----- -0.547 RESID 13 (C): ----- 0.344 ----- ----- ----- 0.139 RESID 14 (L): ----- 0.077 ----- ----- ----- -0.680 RESID 15 (K): ----- -0.033 ----- ----- ----- 1.331 RESID 16 (P): ----- -0.276 ----- ----- ----- ----- RESID 17 (C): ----- 0.084 ----- ----- ----- 0.182 RESID 18 (K): ----- -0.062 ----- ----- ----- -0.165 RESID 19 (K): ----- -0.136 ----- ----- ----- 1.033 RESID 20 (A): ----- -0.026 ----- ----- ----- -0.307 RESID 21 (G): ----- ----- ----- ----- ----- 0.348 RESID 22 (M): ----- -0.365 ----- ----- ----- 0.199 RESID 23 (R): ----- 0.377 ----- ----- ----- -0.083 RESID 24 (F): ----- -0.441 ----- ----- ----- 1.078 RESID 25 (G): ----- ----- ----- ----- ----- -0.411 RESID 26 (K): ----- -0.026 ----- ----- ----- 0.334 RESID 27 (C): ----- 0.195 ----- ----- ----- 0.109 RESID 28 (I): ----- -0.100 ----- ----- ----- -0.086 RESID 29 (N): ----- -0.094 ----- ----- ----- 0.754 RESID 30 (G): ----- ----- ----- ----- ----- -0.463 RESID 31 (K): ----- -0.040 ----- ----- ----- 0.514 RESID 32 (C): ----- -0.199 ----- ----- ----- -0.180 RESID 33 (D): ----- -0.058 ----- ----- ----- 0.779 RESID 34 (C): ----- 0.159 ----- ----- ----- -0.045 RESID 35 (T): ----- 0.058 ----- ----- ----- 0.066 RESID 36 (P): ----- -0.404 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 38 Average Difference: -0.031 +/- 0.308 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: 0.586 ppm Count: 32 Average Difference: -0.179 +/- 0.567 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 8.177 0.938 RESID 3 (I): HA 4.668 4.668 4.527 0.141 RESID 3 (I): H 8.105 8.105 8.391 -0.286 RESID 4 (N): HA 4.683 4.683 4.783 -0.100 RESID 4 (N): H 8.843 8.843 8.596 0.247 RESID 5 (V): HA 4.122 4.122 4.263 -0.141 RESID 5 (V): H 7.632 7.632 7.920 -0.288 RESID 6 (K): HA 4.771 4.771 4.606 0.165 RESID 6 (K): H 8.497 8.497 8.393 0.104 RESID 7 (C): HA 4.608 4.608 4.319 0.289 RESID 7 (C): H 8.063 8.063 8.351 -0.288 RESID 8 (K): HA 4.332 4.332 4.216 0.116 RESID 8 (K): H 8.962 8.962 8.517 0.445 RESID 9 (H): HA 5.086 5.086 4.798 0.288 RESID 9 (H): H 8.069 8.069 7.636 0.433 RESID 10 (S): HA 4.790 4.790 4.240 0.550 RESID 10 (S): H 9.947 9.947 8.743 1.204 RESID 12 (Q): HA 4.234 4.234 4.306 -0.072 RESID 12 (Q): H 7.448 7.448 8.134 -0.686 RESID 13 (C): HA 4.707 4.707 4.263 0.444 RESID 13 (C): H 8.045 8.045 7.982 0.063 RESID 14 (L): HA 4.139 4.139 4.024 0.115 RESID 14 (L): H 7.068 7.068 7.658 -0.590 RESID 15 (K): HA 4.206 4.206 4.112 0.094 RESID 15 (K): H 9.046 9.046 7.677 1.369 RESID 16 (P): HA 4.199 4.199 4.449 -0.250 RESID 17 (C): HA 4.412 4.412 4.364 0.048 RESID 17 (C): H 7.954 7.954 7.716 0.238 RESID 18 (K): HA 4.266 4.266 4.149 0.117 RESID 18 (K): H 7.828 7.828 8.495 -0.667 RESID 19 (K): HA 4.021 4.021 4.244 -0.223 RESID 19 (K): H 8.499 8.499 7.582 0.917 RESID 20 (A): HA 4.403 4.403 4.473 -0.070 RESID 20 (A): H 7.339 7.339 7.316 0.023 RESID 21 (G): H 7.925 7.925 7.468 0.457 RESID 22 (M): HA 4.525 4.525 4.904 -0.379 RESID 22 (M): H 8.058 8.058 7.714 0.344 RESID 23 (R): HA 4.432 4.432 4.007 0.425 RESID 23 (R): H 8.488 8.488 8.604 -0.116 RESID 24 (F): HA 4.326 4.326 4.766 -0.440 RESID 24 (F): H 8.165 8.165 7.050 1.115 RESID 25 (G): H 8.050 8.050 8.655 -0.605 RESID 26 (K): HA 4.590 4.590 4.698 -0.108 RESID 26 (K): H 8.989 8.989 8.650 0.339 RESID 27 (C): HA 4.760 4.760 4.695 0.065 RESID 27 (C): H 8.765 8.765 8.595 0.170 RESID 28 (I): HA 4.305 4.305 4.485 -0.180 RESID 28 (I): H 8.835 8.835 8.966 -0.131 RESID 29 (N): HA 4.313 4.313 4.474 -0.161 RESID 29 (N): H 9.418 9.418 8.561 0.857 RESID 30 (G): H 8.207 8.207 8.597 -0.390 RESID 31 (K): HA 5.285 5.285 4.929 0.356 RESID 31 (K): H 7.713 7.713 7.128 0.585 RESID 32 (C): HA 4.921 4.921 5.141 -0.220 RESID 32 (C): H 8.299 8.299 8.523 -0.224 RESID 33 (D): HA 5.101 5.101 5.098 0.003 RESID 33 (D): H 9.461 9.461 8.530 0.931 RESID 34 (C): HA 5.199 5.199 4.871 0.328 RESID 34 (C): H 9.020 9.020 8.940 0.080 RESID 35 (T): HA 4.893 4.893 4.703 0.190 RESID 35 (T): H 8.687 8.687 8.619 0.068 RESID 36 (P): HA 4.320 4.320 4.624 -0.304 N HA C CA CB H RESID 3 (I): ----- 0.141 ----- ----- ----- -0.286 RESID 4 (N): ----- -0.100 ----- ----- ----- 0.247 RESID 5 (V): ----- -0.141 ----- ----- ----- -0.288 RESID 6 (K): ----- 0.165 ----- ----- ----- 0.104 RESID 7 (C): ----- 0.289 ----- ----- ----- -0.288 RESID 8 (K): ----- 0.116 ----- ----- ----- 0.445 RESID 9 (H): ----- 0.288 ----- ----- ----- 0.433 RESID 10 (S): ----- 0.550 ----- ----- ----- 1.204 RESID 12 (Q): ----- -0.072 ----- ----- ----- -0.686 RESID 13 (C): ----- 0.444 ----- ----- ----- 0.063 RESID 14 (L): ----- 0.115 ----- ----- ----- -0.590 RESID 15 (K): ----- 0.094 ----- ----- ----- 1.369 RESID 16 (P): ----- -0.250 ----- ----- ----- ----- RESID 17 (C): ----- 0.048 ----- ----- ----- 0.238 RESID 18 (K): ----- 0.117 ----- ----- ----- -0.667 RESID 19 (K): ----- -0.223 ----- ----- ----- 0.917 RESID 20 (A): ----- -0.070 ----- ----- ----- 0.023 RESID 21 (G): ----- ----- ----- ----- ----- 0.457 RESID 22 (M): ----- -0.379 ----- ----- ----- 0.344 RESID 23 (R): ----- 0.425 ----- ----- ----- -0.116 RESID 24 (F): ----- -0.440 ----- ----- ----- 1.115 RESID 25 (G): ----- ----- ----- ----- ----- -0.605 RESID 26 (K): ----- -0.108 ----- ----- ----- 0.339 RESID 27 (C): ----- 0.065 ----- ----- ----- 0.170 RESID 28 (I): ----- -0.180 ----- ----- ----- -0.131 RESID 29 (N): ----- -0.161 ----- ----- ----- 0.857 RESID 30 (G): ----- ----- ----- ----- ----- -0.390 RESID 31 (K): ----- 0.356 ----- ----- ----- 0.585 RESID 32 (C): ----- -0.220 ----- ----- ----- -0.224 RESID 33 (D): ----- 0.003 ----- ----- ----- 0.931 RESID 34 (C): ----- 0.328 ----- ----- ----- 0.080 RESID 35 (T): ----- 0.190 ----- ----- ----- 0.068 RESID 36 (P): ----- -0.304 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 38 Average Difference: -0.080 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 32 Average Difference: -0.208 +/- 0.567 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 7.975 1.140 RESID 3 (I): HA 4.668 4.668 4.679 -0.011 RESID 3 (I): H 8.105 8.105 8.358 -0.253 RESID 4 (N): HA 4.683 4.683 4.712 -0.029 RESID 4 (N): H 8.843 8.843 8.687 0.156 RESID 5 (V): HA 4.122 4.122 4.200 -0.078 RESID 5 (V): H 7.632 7.632 7.417 0.215 RESID 6 (K): HA 4.771 4.771 4.724 0.047 RESID 6 (K): H 8.497 8.497 8.297 0.200 RESID 7 (C): HA 4.608 4.608 4.336 0.272 RESID 7 (C): H 8.063 8.063 8.455 -0.392 RESID 8 (K): HA 4.332 4.332 4.432 -0.100 RESID 8 (K): H 8.962 8.962 8.362 0.600 RESID 9 (H): HA 5.086 5.086 4.808 0.278 RESID 9 (H): H 8.069 8.069 7.319 0.750 RESID 10 (S): HA 4.790 4.790 4.129 0.661 RESID 10 (S): H 9.947 9.947 8.611 1.336 RESID 12 (Q): HA 4.234 4.234 4.219 0.015 RESID 12 (Q): H 7.448 7.448 8.125 -0.677 RESID 13 (C): HA 4.707 4.707 4.343 0.364 RESID 13 (C): H 8.045 8.045 7.940 0.105 RESID 14 (L): HA 4.139 4.139 4.126 0.013 RESID 14 (L): H 7.068 7.068 7.983 -0.915 RESID 15 (K): HA 4.206 4.206 4.221 -0.015 RESID 15 (K): H 9.046 9.046 7.610 1.436 RESID 16 (P): HA 4.199 4.199 4.401 -0.202 RESID 17 (C): HA 4.412 4.412 4.431 -0.019 RESID 17 (C): H 7.954 7.954 7.720 0.234 RESID 18 (K): HA 4.266 4.266 4.436 -0.170 RESID 18 (K): H 7.828 7.828 8.042 -0.214 RESID 19 (K): HA 4.021 4.021 4.244 -0.223 RESID 19 (K): H 8.499 8.499 7.564 0.935 RESID 20 (A): HA 4.403 4.403 4.460 -0.057 RESID 20 (A): H 7.339 7.339 7.408 -0.069 RESID 21 (G): H 7.925 7.925 7.459 0.466 RESID 22 (M): HA 4.525 4.525 4.834 -0.309 RESID 22 (M): H 8.058 8.058 7.682 0.376 RESID 23 (R): HA 4.432 4.432 4.027 0.405 RESID 23 (R): H 8.488 8.488 8.581 -0.093 RESID 24 (F): HA 4.326 4.326 4.760 -0.434 RESID 24 (F): H 8.165 8.165 7.014 1.151 RESID 25 (G): H 8.050 8.050 8.463 -0.413 RESID 26 (K): HA 4.590 4.590 4.602 -0.012 RESID 26 (K): H 8.989 8.989 8.696 0.293 RESID 27 (C): HA 4.760 4.760 4.589 0.171 RESID 27 (C): H 8.765 8.765 8.658 0.107 RESID 28 (I): HA 4.305 4.305 4.505 -0.200 RESID 28 (I): H 8.835 8.835 9.162 -0.327 RESID 29 (N): HA 4.313 4.313 4.426 -0.113 RESID 29 (N): H 9.418 9.418 8.725 0.693 RESID 30 (G): H 8.207 8.207 8.678 -0.471 RESID 31 (K): HA 5.285 5.285 5.157 0.128 RESID 31 (K): H 7.713 7.713 7.465 0.248 RESID 32 (C): HA 4.921 4.921 5.144 -0.223 RESID 32 (C): H 8.299 8.299 8.445 -0.146 RESID 33 (D): HA 5.101 5.101 4.922 0.179 RESID 33 (D): H 9.461 9.461 8.460 1.001 RESID 34 (C): HA 5.199 5.199 5.050 0.149 RESID 34 (C): H 9.020 9.020 8.787 0.233 RESID 35 (T): HA 4.893 4.893 4.864 0.029 RESID 35 (T): H 8.687 8.687 8.826 -0.139 RESID 36 (P): HA 4.320 4.320 4.505 -0.185 N HA C CA CB H RESID 3 (I): ----- -0.011 ----- ----- ----- -0.253 RESID 4 (N): ----- -0.029 ----- ----- ----- 0.156 RESID 5 (V): ----- -0.078 ----- ----- ----- 0.215 RESID 6 (K): ----- 0.047 ----- ----- ----- 0.200 RESID 7 (C): ----- 0.272 ----- ----- ----- -0.392 RESID 8 (K): ----- -0.100 ----- ----- ----- 0.600 RESID 9 (H): ----- 0.278 ----- ----- ----- 0.750 RESID 10 (S): ----- 0.661 ----- ----- ----- 1.336 RESID 12 (Q): ----- 0.015 ----- ----- ----- -0.677 RESID 13 (C): ----- 0.364 ----- ----- ----- 0.105 RESID 14 (L): ----- 0.013 ----- ----- ----- -0.915 RESID 15 (K): ----- -0.015 ----- ----- ----- 1.436 RESID 16 (P): ----- -0.202 ----- ----- ----- ----- RESID 17 (C): ----- -0.019 ----- ----- ----- 0.234 RESID 18 (K): ----- -0.170 ----- ----- ----- -0.214 RESID 19 (K): ----- -0.223 ----- ----- ----- 0.935 RESID 20 (A): ----- -0.057 ----- ----- ----- -0.069 RESID 21 (G): ----- ----- ----- ----- ----- 0.466 RESID 22 (M): ----- -0.309 ----- ----- ----- 0.376 RESID 23 (R): ----- 0.405 ----- ----- ----- -0.093 RESID 24 (F): ----- -0.434 ----- ----- ----- 1.151 RESID 25 (G): ----- ----- ----- ----- ----- -0.413 RESID 26 (K): ----- -0.012 ----- ----- ----- 0.293 RESID 27 (C): ----- 0.171 ----- ----- ----- 0.107 RESID 28 (I): ----- -0.200 ----- ----- ----- -0.327 RESID 29 (N): ----- -0.113 ----- ----- ----- 0.693 RESID 30 (G): ----- ----- ----- ----- ----- -0.471 RESID 31 (K): ----- 0.128 ----- ----- ----- 0.248 RESID 32 (C): ----- -0.223 ----- ----- ----- -0.146 RESID 33 (D): ----- 0.179 ----- ----- ----- 1.001 RESID 34 (C): ----- 0.149 ----- ----- ----- 0.233 RESID 35 (T): ----- 0.029 ----- ----- ----- -0.139 RESID 36 (P): ----- -0.185 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 38 Average Difference: -0.047 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 32 Average Difference: -0.236 +/- 0.591 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 7.609 1.506 RESID 3 (I): HA 4.668 4.668 4.760 -0.092 RESID 3 (I): H 8.105 8.105 8.452 -0.347 RESID 4 (N): HA 4.683 4.683 4.564 0.119 RESID 4 (N): H 8.843 8.843 8.556 0.287 RESID 5 (V): HA 4.122 4.122 4.148 -0.026 RESID 5 (V): H 7.632 7.632 7.468 0.164 RESID 6 (K): HA 4.771 4.771 4.498 0.273 RESID 6 (K): H 8.497 8.497 8.393 0.104 RESID 7 (C): HA 4.608 4.608 4.476 0.132 RESID 7 (C): H 8.063 8.063 8.558 -0.495 RESID 8 (K): HA 4.332 4.332 4.182 0.150 RESID 8 (K): H 8.962 8.962 8.409 0.553 RESID 9 (H): HA 5.086 5.086 4.885 0.201 RESID 9 (H): H 8.069 8.069 7.505 0.564 RESID 10 (S): HA 4.790 4.790 4.169 0.621 RESID 10 (S): H 9.947 9.947 8.589 1.358 RESID 12 (Q): HA 4.234 4.234 4.236 -0.002 RESID 12 (Q): H 7.448 7.448 7.619 -0.171 RESID 13 (C): HA 4.707 4.707 4.374 0.333 RESID 13 (C): H 8.045 8.045 7.819 0.226 RESID 14 (L): HA 4.139 4.139 3.983 0.156 RESID 14 (L): H 7.068 7.068 7.975 -0.907 RESID 15 (K): HA 4.206 4.206 4.147 0.059 RESID 15 (K): H 9.046 9.046 7.614 1.432 RESID 16 (P): HA 4.199 4.199 4.404 -0.205 RESID 17 (C): HA 4.412 4.412 4.360 0.052 RESID 17 (C): H 7.954 7.954 7.747 0.207 RESID 18 (K): HA 4.266 4.266 4.453 -0.187 RESID 18 (K): H 7.828 7.828 8.174 -0.346 RESID 19 (K): HA 4.021 4.021 4.263 -0.242 RESID 19 (K): H 8.499 8.499 7.633 0.866 RESID 20 (A): HA 4.403 4.403 4.465 -0.062 RESID 20 (A): H 7.339 7.339 7.314 0.025 RESID 21 (G): H 7.925 7.925 7.621 0.304 RESID 22 (M): HA 4.525 4.525 4.759 -0.234 RESID 22 (M): H 8.058 8.058 7.394 0.664 RESID 23 (R): HA 4.432 4.432 4.032 0.400 RESID 23 (R): H 8.488 8.488 8.555 -0.067 RESID 24 (F): HA 4.326 4.326 4.782 -0.456 RESID 24 (F): H 8.165 8.165 7.111 1.054 RESID 25 (G): H 8.050 8.050 8.504 -0.454 RESID 26 (K): HA 4.590 4.590 4.459 0.131 RESID 26 (K): H 8.989 8.989 8.398 0.591 RESID 27 (C): HA 4.760 4.760 4.598 0.162 RESID 27 (C): H 8.765 8.765 8.464 0.301 RESID 28 (I): HA 4.305 4.305 4.208 0.097 RESID 28 (I): H 8.835 8.835 8.924 -0.089 RESID 29 (N): HA 4.313 4.313 4.495 -0.182 RESID 29 (N): H 9.418 9.418 8.456 0.962 RESID 30 (G): H 8.207 8.207 8.092 0.115 RESID 31 (K): HA 5.285 5.285 5.015 0.270 RESID 31 (K): H 7.713 7.713 7.645 0.068 RESID 32 (C): HA 4.921 4.921 5.039 -0.118 RESID 32 (C): H 8.299 8.299 8.740 -0.441 RESID 33 (D): HA 5.101 5.101 4.758 0.343 RESID 33 (D): H 9.461 9.461 8.308 1.153 RESID 34 (C): HA 5.199 5.199 5.117 0.082 RESID 34 (C): H 9.020 9.020 8.772 0.248 RESID 35 (T): HA 4.893 4.893 4.778 0.115 RESID 35 (T): H 8.687 8.687 8.687 -0.000 RESID 36 (P): HA 4.320 4.320 4.593 -0.273 N HA C CA CB H RESID 3 (I): ----- -0.092 ----- ----- ----- -0.347 RESID 4 (N): ----- 0.119 ----- ----- ----- 0.287 RESID 5 (V): ----- -0.026 ----- ----- ----- 0.164 RESID 6 (K): ----- 0.273 ----- ----- ----- 0.104 RESID 7 (C): ----- 0.132 ----- ----- ----- -0.495 RESID 8 (K): ----- 0.150 ----- ----- ----- 0.553 RESID 9 (H): ----- 0.201 ----- ----- ----- 0.564 RESID 10 (S): ----- 0.621 ----- ----- ----- 1.358 RESID 12 (Q): ----- -0.002 ----- ----- ----- -0.171 RESID 13 (C): ----- 0.333 ----- ----- ----- 0.226 RESID 14 (L): ----- 0.156 ----- ----- ----- -0.907 RESID 15 (K): ----- 0.059 ----- ----- ----- 1.432 RESID 16 (P): ----- -0.205 ----- ----- ----- ----- RESID 17 (C): ----- 0.052 ----- ----- ----- 0.207 RESID 18 (K): ----- -0.187 ----- ----- ----- -0.346 RESID 19 (K): ----- -0.242 ----- ----- ----- 0.866 RESID 20 (A): ----- -0.062 ----- ----- ----- 0.025 RESID 21 (G): ----- ----- ----- ----- ----- 0.304 RESID 22 (M): ----- -0.234 ----- ----- ----- 0.664 RESID 23 (R): ----- 0.400 ----- ----- ----- -0.067 RESID 24 (F): ----- -0.456 ----- ----- ----- 1.054 RESID 25 (G): ----- ----- ----- ----- ----- -0.454 RESID 26 (K): ----- 0.131 ----- ----- ----- 0.591 RESID 27 (C): ----- 0.162 ----- ----- ----- 0.301 RESID 28 (I): ----- 0.097 ----- ----- ----- -0.089 RESID 29 (N): ----- -0.182 ----- ----- ----- 0.962 RESID 30 (G): ----- ----- ----- ----- ----- 0.115 RESID 31 (K): ----- 0.270 ----- ----- ----- 0.068 RESID 32 (C): ----- -0.118 ----- ----- ----- -0.441 RESID 33 (D): ----- 0.343 ----- ----- ----- 1.153 RESID 34 (C): ----- 0.082 ----- ----- ----- 0.248 RESID 35 (T): ----- 0.115 ----- ----- ----- -0.000 RESID 36 (P): ----- -0.273 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 38 Average Difference: -0.075 +/- 0.262 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: 0.660 ppm Count: 32 Average Difference: -0.295 +/- 0.599 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 8.019 1.096 RESID 3 (I): HA 4.668 4.668 4.592 0.076 RESID 3 (I): H 8.105 8.105 8.692 -0.587 RESID 4 (N): HA 4.683 4.683 4.706 -0.023 RESID 4 (N): H 8.843 8.843 8.706 0.137 RESID 5 (V): HA 4.122 4.122 4.224 -0.102 RESID 5 (V): H 7.632 7.632 7.775 -0.143 RESID 6 (K): HA 4.771 4.771 4.532 0.239 RESID 6 (K): H 8.497 8.497 8.347 0.150 RESID 7 (C): HA 4.608 4.608 4.507 0.101 RESID 7 (C): H 8.063 8.063 8.478 -0.415 RESID 8 (K): HA 4.332 4.332 4.135 0.197 RESID 8 (K): H 8.962 8.962 8.158 0.804 RESID 9 (H): HA 5.086 5.086 4.751 0.335 RESID 9 (H): H 8.069 8.069 7.777 0.292 RESID 10 (S): HA 4.790 4.790 4.252 0.538 RESID 10 (S): H 9.947 9.947 8.849 1.098 RESID 12 (Q): HA 4.234 4.234 4.338 -0.104 RESID 12 (Q): H 7.448 7.448 7.866 -0.418 RESID 13 (C): HA 4.707 4.707 4.316 0.391 RESID 13 (C): H 8.045 8.045 7.915 0.130 RESID 14 (L): HA 4.139 4.139 3.977 0.162 RESID 14 (L): H 7.068 7.068 7.963 -0.895 RESID 15 (K): HA 4.206 4.206 4.096 0.110 RESID 15 (K): H 9.046 9.046 7.637 1.409 RESID 16 (P): HA 4.199 4.199 4.438 -0.239 RESID 17 (C): HA 4.412 4.412 4.285 0.127 RESID 17 (C): H 7.954 7.954 7.734 0.220 RESID 18 (K): HA 4.266 4.266 4.333 -0.067 RESID 18 (K): H 7.828 7.828 8.359 -0.531 RESID 19 (K): HA 4.021 4.021 4.204 -0.183 RESID 19 (K): H 8.499 8.499 7.661 0.838 RESID 20 (A): HA 4.403 4.403 4.504 -0.101 RESID 20 (A): H 7.339 7.339 7.185 0.154 RESID 21 (G): H 7.925 7.925 7.635 0.290 RESID 22 (M): HA 4.525 4.525 4.749 -0.224 RESID 22 (M): H 8.058 8.058 7.732 0.326 RESID 23 (R): HA 4.432 4.432 4.061 0.370 RESID 23 (R): H 8.488 8.488 8.484 0.004 RESID 24 (F): HA 4.326 4.326 4.807 -0.481 RESID 24 (F): H 8.165 8.165 7.160 1.005 RESID 25 (G): H 8.050 8.050 8.565 -0.515 RESID 26 (K): HA 4.590 4.590 4.540 0.050 RESID 26 (K): H 8.989 8.989 8.151 0.838 RESID 27 (C): HA 4.760 4.760 4.591 0.169 RESID 27 (C): H 8.765 8.765 8.683 0.082 RESID 28 (I): HA 4.305 4.305 4.425 -0.120 RESID 28 (I): H 8.835 8.835 9.026 -0.191 RESID 29 (N): HA 4.313 4.313 4.405 -0.092 RESID 29 (N): H 9.418 9.418 8.663 0.755 RESID 30 (G): H 8.207 8.207 8.659 -0.452 RESID 31 (K): HA 5.285 5.285 4.867 0.418 RESID 31 (K): H 7.713 7.713 7.293 0.420 RESID 32 (C): HA 4.921 4.921 5.095 -0.174 RESID 32 (C): H 8.299 8.299 8.495 -0.196 RESID 33 (D): HA 5.101 5.101 5.059 0.042 RESID 33 (D): H 9.461 9.461 8.115 1.346 RESID 34 (C): HA 5.199 5.199 4.615 0.584 RESID 34 (C): H 9.020 9.020 8.674 0.346 RESID 35 (T): HA 4.893 4.893 4.944 -0.051 RESID 35 (T): H 8.687 8.687 8.868 -0.181 RESID 36 (P): HA 4.320 4.320 4.470 -0.150 N HA C CA CB H RESID 3 (I): ----- 0.076 ----- ----- ----- -0.587 RESID 4 (N): ----- -0.023 ----- ----- ----- 0.137 RESID 5 (V): ----- -0.102 ----- ----- ----- -0.143 RESID 6 (K): ----- 0.239 ----- ----- ----- 0.150 RESID 7 (C): ----- 0.101 ----- ----- ----- -0.415 RESID 8 (K): ----- 0.197 ----- ----- ----- 0.804 RESID 9 (H): ----- 0.335 ----- ----- ----- 0.292 RESID 10 (S): ----- 0.538 ----- ----- ----- 1.098 RESID 12 (Q): ----- -0.104 ----- ----- ----- -0.418 RESID 13 (C): ----- 0.391 ----- ----- ----- 0.130 RESID 14 (L): ----- 0.162 ----- ----- ----- -0.895 RESID 15 (K): ----- 0.110 ----- ----- ----- 1.409 RESID 16 (P): ----- -0.239 ----- ----- ----- ----- RESID 17 (C): ----- 0.127 ----- ----- ----- 0.220 RESID 18 (K): ----- -0.067 ----- ----- ----- -0.531 RESID 19 (K): ----- -0.183 ----- ----- ----- 0.838 RESID 20 (A): ----- -0.101 ----- ----- ----- 0.154 RESID 21 (G): ----- ----- ----- ----- ----- 0.290 RESID 22 (M): ----- -0.224 ----- ----- ----- 0.326 RESID 23 (R): ----- 0.370 ----- ----- ----- 0.004 RESID 24 (F): ----- -0.481 ----- ----- ----- 1.005 RESID 25 (G): ----- ----- ----- ----- ----- -0.515 RESID 26 (K): ----- 0.050 ----- ----- ----- 0.838 RESID 27 (C): ----- 0.169 ----- ----- ----- 0.082 RESID 28 (I): ----- -0.120 ----- ----- ----- -0.191 RESID 29 (N): ----- -0.092 ----- ----- ----- 0.755 RESID 30 (G): ----- ----- ----- ----- ----- -0.452 RESID 31 (K): ----- 0.418 ----- ----- ----- 0.420 RESID 32 (C): ----- -0.174 ----- ----- ----- -0.196 RESID 33 (D): ----- 0.042 ----- ----- ----- 1.346 RESID 34 (C): ----- 0.584 ----- ----- ----- 0.346 RESID 35 (T): ----- -0.051 ----- ----- ----- -0.181 RESID 36 (P): ----- -0.150 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 38 Average Difference: -0.078 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 32 Average Difference: -0.226 +/- 0.604 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.115 9.115 7.802 1.313 RESID 3 (I): HA 4.668 4.668 4.667 0.001 RESID 3 (I): H 8.105 8.105 8.348 -0.243 RESID 4 (N): HA 4.683 4.683 4.729 -0.046 RESID 4 (N): H 8.843 8.843 8.682 0.161 RESID 5 (V): HA 4.122 4.122 4.203 -0.081 RESID 5 (V): H 7.632 7.632 7.247 0.385 RESID 6 (K): HA 4.771 4.771 4.537 0.234 RESID 6 (K): H 8.497 8.497 8.501 -0.004 RESID 7 (C): HA 4.608 4.608 4.333 0.275 RESID 7 (C): H 8.063 8.063 8.363 -0.300 RESID 8 (K): HA 4.332 4.332 4.082 0.250 RESID 8 (K): H 8.962 8.962 8.099 0.863 RESID 9 (H): HA 5.086 5.086 4.743 0.343 RESID 9 (H): H 8.069 8.069 8.101 -0.032 RESID 10 (S): HA 4.790 4.790 4.301 0.489 RESID 10 (S): H 9.947 9.947 8.943 1.004 RESID 12 (Q): HA 4.234 4.234 4.268 -0.034 RESID 12 (Q): H 7.448 7.448 8.306 -0.858 RESID 13 (C): HA 4.707 4.707 4.507 0.200 RESID 13 (C): H 8.045 8.045 8.461 -0.416 RESID 14 (L): HA 4.139 4.139 3.998 0.141 RESID 14 (L): H 7.068 7.068 7.580 -0.512 RESID 15 (K): HA 4.206 4.206 4.123 0.083 RESID 15 (K): H 9.046 9.046 8.427 0.619 RESID 16 (P): HA 4.199 4.199 4.356 -0.157 RESID 17 (C): HA 4.412 4.412 4.367 0.045 RESID 17 (C): H 7.954 7.954 7.645 0.309 RESID 18 (K): HA 4.266 4.266 4.354 -0.088 RESID 18 (K): H 7.828 7.828 8.284 -0.456 RESID 19 (K): HA 4.021 4.021 4.266 -0.245 RESID 19 (K): H 8.499 8.499 7.849 0.650 RESID 20 (A): HA 4.403 4.403 4.471 -0.068 RESID 20 (A): H 7.339 7.339 7.403 -0.064 RESID 21 (G): H 7.925 7.925 7.529 0.396 RESID 22 (M): HA 4.525 4.525 4.859 -0.334 RESID 22 (M): H 8.058 8.058 7.584 0.474 RESID 23 (R): HA 4.432 4.432 4.081 0.351 RESID 23 (R): H 8.488 8.488 8.631 -0.143 RESID 24 (F): HA 4.326 4.326 4.799 -0.473 RESID 24 (F): H 8.165 8.165 7.195 0.970 RESID 25 (G): H 8.050 8.050 8.633 -0.583 RESID 26 (K): HA 4.590 4.590 4.622 -0.032 RESID 26 (K): H 8.989 8.989 8.478 0.511 RESID 27 (C): HA 4.760 4.760 4.578 0.182 RESID 27 (C): H 8.765 8.765 8.600 0.165 RESID 28 (I): HA 4.305 4.305 4.402 -0.097 RESID 28 (I): H 8.835 8.835 9.054 -0.219 RESID 29 (N): HA 4.313 4.313 4.386 -0.072 RESID 29 (N): H 9.418 9.418 8.706 0.712 RESID 30 (G): H 8.207 8.207 8.616 -0.409 RESID 31 (K): HA 5.285 5.285 4.836 0.449 RESID 31 (K): H 7.713 7.713 7.205 0.508 RESID 32 (C): HA 4.921 4.921 4.576 0.345 RESID 32 (C): H 8.299 8.299 8.771 -0.472 RESID 33 (D): HA 5.101 5.101 4.920 0.181 RESID 33 (D): H 9.461 9.461 8.170 1.291 RESID 34 (C): HA 5.199 5.199 5.150 0.049 RESID 34 (C): H 9.020 9.020 8.455 0.565 RESID 35 (T): HA 4.893 4.893 4.838 0.055 RESID 35 (T): H 8.687 8.687 8.893 -0.206 RESID 36 (P): HA 4.320 4.320 4.543 -0.223 N HA C CA CB H RESID 3 (I): ----- 0.001 ----- ----- ----- -0.243 RESID 4 (N): ----- -0.046 ----- ----- ----- 0.161 RESID 5 (V): ----- -0.081 ----- ----- ----- 0.385 RESID 6 (K): ----- 0.234 ----- ----- ----- -0.004 RESID 7 (C): ----- 0.275 ----- ----- ----- -0.300 RESID 8 (K): ----- 0.250 ----- ----- ----- 0.863 RESID 9 (H): ----- 0.343 ----- ----- ----- -0.032 RESID 10 (S): ----- 0.489 ----- ----- ----- 1.004 RESID 12 (Q): ----- -0.034 ----- ----- ----- -0.858 RESID 13 (C): ----- 0.200 ----- ----- ----- -0.416 RESID 14 (L): ----- 0.141 ----- ----- ----- -0.512 RESID 15 (K): ----- 0.083 ----- ----- ----- 0.619 RESID 16 (P): ----- -0.157 ----- ----- ----- ----- RESID 17 (C): ----- 0.045 ----- ----- ----- 0.309 RESID 18 (K): ----- -0.088 ----- ----- ----- -0.456 RESID 19 (K): ----- -0.245 ----- ----- ----- 0.650 RESID 20 (A): ----- -0.068 ----- ----- ----- -0.064 RESID 21 (G): ----- ----- ----- ----- ----- 0.396 RESID 22 (M): ----- -0.334 ----- ----- ----- 0.474 RESID 23 (R): ----- 0.351 ----- ----- ----- -0.143 RESID 24 (F): ----- -0.473 ----- ----- ----- 0.970 RESID 25 (G): ----- ----- ----- ----- ----- -0.583 RESID 26 (K): ----- -0.032 ----- ----- ----- 0.511 RESID 27 (C): ----- 0.182 ----- ----- ----- 0.165 RESID 28 (I): ----- -0.097 ----- ----- ----- -0.219 RESID 29 (N): ----- -0.072 ----- ----- ----- 0.712 RESID 30 (G): ----- ----- ----- ----- ----- -0.409 RESID 31 (K): ----- 0.449 ----- ----- ----- 0.508 RESID 32 (C): ----- 0.345 ----- ----- ----- -0.472 RESID 33 (D): ----- 0.181 ----- ----- ----- 1.291 RESID 34 (C): ----- 0.049 ----- ----- ----- 0.565 RESID 35 (T): ----- 0.055 ----- ----- ----- -0.206 RESID 36 (P): ----- -0.223 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 38 Average Difference: -0.049 +/- 0.299 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: 0.594 ppm Count: 32 Average Difference: -0.187 +/- 0.573 ppm