For BMRB entry 16452: ############################################################################ For conformer 1: Atom Original SPARTA Difference RESID 2 (Q): HA 4.169 4.721 -0.552 RESID 2 (Q): H 8.694 7.770 0.924 RESID 3 (N): HA 4.508 4.545 -0.037 RESID 3 (N): H 8.158 8.902 -0.744 RESID 4 (H): HA 4.589 4.837 -0.248 RESID 4 (H): H 8.020 7.883 0.137 RESID 5 (I): HA 4.017 3.996 0.021 RESID 5 (I): H 7.956 8.359 -0.403 RESID 6 (E): HA 4.255 4.331 -0.076 RESID 6 (E): H 8.174 7.761 0.413 RESID 7 (Q): HA 4.470 4.840 -0.370 RESID 7 (Q): H 8.009 8.908 -0.899 RESID 8 (P): HA 4.213 4.607 -0.394 RESID 9 (F): HA 4.342 4.273 0.069 RESID 9 (F): H 7.898 8.205 -0.307 RESID 10 (Y): HA 4.281 4.220 0.061 RESID 10 (Y): H 7.523 8.457 -0.934 RESID 11 (L): HA 4.082 3.827 0.255 RESID 11 (L): H 7.665 8.249 -0.584 RESID 12 (M): HA 4.210 3.957 0.253 RESID 12 (M): H 7.823 8.275 -0.452 RESID 13 (G): H 8.055 8.187 -0.132 RESID 14 (R): HA 3.986 4.299 -0.313 RESID 14 (R): H 8.081 7.680 0.401 RESID 15 (D): HA 4.344 4.527 -0.183 RESID 15 (D): H 8.291 8.305 -0.014 RESID 16 (K): HA 3.986 3.965 0.021 RESID 16 (K): H 7.935 7.806 0.129 RESID 17 (A): HA 4.001 4.052 -0.051 RESID 17 (A): H 7.923 8.221 -0.298 RESID 18 (L): HA 4.006 4.050 -0.044 RESID 18 (L): H 7.977 8.140 -0.163 RESID 19 (A): HA 4.080 4.143 -0.063 RESID 19 (A): H 7.765 8.844 -1.079 RESID 20 (V): HA 3.685 3.797 -0.112 RESID 20 (V): H 8.080 7.506 0.574 RESID 21 (E): HA 3.940 4.263 -0.323 RESID 21 (E): H 8.171 7.754 0.417 RESID 22 (Q): HA 3.946 4.042 -0.096 RESID 22 (Q): H 8.428 7.883 0.545 RESID 23 (F): HA 4.149 4.446 -0.297 RESID 23 (F): H 8.120 7.720 0.400 RESID 24 (I): HA 3.588 3.984 -0.396 RESID 24 (I): H 8.597 7.513 1.084 RESID 25 (S): HA 4.189 4.206 -0.017 RESID 25 (S): H 8.128 8.055 0.073 RESID 26 (R): HA 3.959 4.185 -0.226 RESID 26 (R): H 7.870 7.730 0.140 RESID 27 (F): HA 4.083 4.333 -0.250 RESID 27 (F): H 8.228 8.180 0.048 RESID 28 (N): HA 4.482 4.479 0.003 RESID 28 (N): H 8.381 8.200 0.181 RESID 29 (S): HA 4.123 4.236 -0.113 RESID 29 (S): H 8.150 8.558 -0.408 RESID 30 (G): H 8.121 8.585 -0.464 RESID 31 (Y): HA 4.092 4.211 -0.119 RESID 31 (Y): H 8.032 8.920 -0.888 RESID 32 (I): HA 3.578 3.940 -0.362 RESID 32 (I): H 8.076 7.645 0.431 RESID 33 (K): H 7.933 7.762 0.171 RESID 34 (A): HA 4.006 4.269 -0.263 RESID 34 (A): H 8.072 7.220 0.852 RESID 35 (S): HA 3.989 3.812 0.177 RESID 35 (S): H 8.012 7.761 0.251 RESID 36 (Q): HA 3.922 3.962 -0.040 RESID 36 (Q): H 8.102 7.948 0.154 RESID 37 (E): HA 3.985 4.015 -0.030 RESID 37 (E): H 8.133 8.126 0.007 RESID 38 (L): HA 4.163 4.107 0.056 RESID 39 (V): HA 3.654 3.732 -0.078 RESID 39 (V): H 8.130 8.053 0.077 RESID 40 (S): HA 4.029 4.175 -0.146 RESID 40 (S): H 8.049 7.543 0.506 RESID 41 (Y): HA 4.170 4.173 -0.003 RESID 41 (Y): H 8.252 7.455 0.797 RESID 42 (T): HA 3.721 4.223 -0.502 RESID 42 (T): H 8.107 7.516 0.591 RESID 43 (I): HA 3.656 2.420 1.236 RESID 43 (I): H 8.212 7.059 1.153 RESID 44 (K): HA 3.934 4.352 -0.418 RESID 44 (K): H 7.872 7.412 0.460 RESID 45 (L): HA 3.966 4.460 -0.494 RESID 45 (L): H 7.969 7.745 0.224 RESID 46 (S): HA 4.135 4.086 0.049 RESID 46 (S): H 7.643 9.011 -1.368 RESID 47 (H): HA 4.568 4.763 -0.195 RESID 47 (H): H 7.783 8.088 -0.305 RESID 48 (D): HA 4.877 4.982 -0.105 RESID 48 (D): H 7.980 7.757 0.223 RESID 49 (P): HA 4.321 4.321 0.000 RESID 50 (I): HA 3.841 3.854 -0.013 RESID 50 (I): H 7.861 7.396 0.465 RESID 51 (E): HA 3.910 4.215 -0.305 RESID 51 (E): H 7.752 8.171 -0.419 RESID 52 (Y): HA 4.076 4.338 -0.262 RESID 52 (Y): H 7.831 7.488 0.343 RESID 53 (L): HA 3.977 4.104 -0.127 RESID 53 (L): H 7.788 8.418 -0.630 RESID 54 (L): HA 3.900 4.114 -0.214 RESID 54 (L): H 8.240 7.811 0.429 RESID 55 (E): HA 3.895 4.054 -0.159 RESID 55 (E): H 8.080 8.056 0.024 RESID 56 (Q): HA 3.959 4.106 -0.147 RESID 56 (Q): H 7.946 7.626 0.320 RESID 57 (I): HA 3.590 4.002 -0.412 RESID 57 (I): H 8.153 7.400 0.753 RESID 58 (Q): HA 3.957 4.101 -0.144 RESID 58 (Q): H 8.087 7.925 0.162 RESID 59 (N): HA 4.405 4.535 -0.130 RESID 59 (N): H 8.140 7.684 0.456 RESID 60 (L): HA 4.048 4.057 -0.009 RESID 60 (L): H 7.969 8.127 -0.158 RESID 61 (H): HA 4.407 4.399 0.008 RESID 61 (H): H 8.058 7.995 0.063 RESID 62 (R): HA 4.031 4.133 -0.102 RESID 62 (R): H 7.891 8.215 -0.324 RESID 63 (V): HA 3.898 3.777 0.121 RESID 63 (V): H 7.939 8.140 -0.201 RESID 64 (T): HA 4.115 4.287 -0.172 RESID 64 (T): H 7.810 7.968 -0.158 RESID 65 (L): HA 4.793 4.273 0.520 RESID 65 (L): H 7.814 7.302 0.512 RESID 66 (A): HA 4.156 3.988 0.168 RESID 66 (A): H 7.783 7.899 -0.116 RESID 67 (E): HA 4.253 4.715 -0.462 RESID 67 (E): H 7.850 8.271 -0.421 N HA C CA CB H RESID 2 (Q): 9999.999 -0.552 9999.999 9999.999 9999.999 0.924 RESID 3 (N): 9999.999 -0.037 9999.999 9999.999 9999.999 -0.744 RESID 4 (H): 9999.999 -0.248 9999.999 9999.999 9999.999 0.137 RESID 5 (I): 9999.999 0.021 9999.999 9999.999 9999.999 -0.403 RESID 6 (E): 9999.999 -0.076 9999.999 9999.999 9999.999 0.413 RESID 7 (Q): 9999.999 -0.370 9999.999 9999.999 9999.999 -0.899 RESID 8 (P): 9999.999 -0.394 9999.999 9999.999 9999.999 9999.999 RESID 9 (F): 9999.999 0.069 9999.999 9999.999 9999.999 -0.307 RESID 10 (Y): 9999.999 0.061 9999.999 9999.999 9999.999 -0.934 RESID 11 (L): 9999.999 0.255 9999.999 9999.999 9999.999 -0.584 RESID 12 (M): 9999.999 0.253 9999.999 9999.999 9999.999 -0.452 RESID 13 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.132 RESID 14 (R): 9999.999 -0.313 9999.999 9999.999 9999.999 0.401 RESID 15 (D): 9999.999 -0.183 9999.999 9999.999 9999.999 -0.014 RESID 16 (K): 9999.999 0.021 9999.999 9999.999 9999.999 0.129 RESID 17 (A): 9999.999 -0.051 9999.999 9999.999 9999.999 -0.298 RESID 18 (L): 9999.999 -0.044 9999.999 9999.999 9999.999 -0.163 RESID 19 (A): 9999.999 -0.063 9999.999 9999.999 9999.999 -1.079 RESID 20 (V): 9999.999 -0.112 9999.999 9999.999 9999.999 0.574 RESID 21 (E): 9999.999 -0.323 9999.999 9999.999 9999.999 0.417 RESID 22 (Q): 9999.999 -0.096 9999.999 9999.999 9999.999 0.545 RESID 23 (F): 9999.999 -0.297 9999.999 9999.999 9999.999 0.400 RESID 24 (I): 9999.999 -0.396 9999.999 9999.999 9999.999 1.084 RESID 25 (S): 9999.999 -0.017 9999.999 9999.999 9999.999 0.073 RESID 26 (R): 9999.999 -0.226 9999.999 9999.999 9999.999 0.140 RESID 27 (F): 9999.999 -0.250 9999.999 9999.999 9999.999 0.048 RESID 28 (N): 9999.999 0.003 9999.999 9999.999 9999.999 0.181 RESID 29 (S): 9999.999 -0.113 9999.999 9999.999 9999.999 -0.408 RESID 30 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.464 RESID 31 (Y): 9999.999 -0.119 9999.999 9999.999 9999.999 -0.888 RESID 32 (I): 9999.999 -0.362 9999.999 9999.999 9999.999 0.431 RESID 33 (K): 9999.999 9999.999 9999.999 9999.999 9999.999 0.171 RESID 34 (A): 9999.999 -0.263 9999.999 9999.999 9999.999 0.852 RESID 35 (S): 9999.999 0.177 9999.999 9999.999 9999.999 0.251 RESID 36 (Q): 9999.999 -0.040 9999.999 9999.999 9999.999 0.154 RESID 37 (E): 9999.999 -0.030 9999.999 9999.999 9999.999 0.007 RESID 38 (L): 9999.999 0.056 9999.999 9999.999 9999.999 9999.999 RESID 39 (V): 9999.999 -0.078 9999.999 9999.999 9999.999 0.077 RESID 40 (S): 9999.999 -0.146 9999.999 9999.999 9999.999 0.506 RESID 41 (Y): 9999.999 -0.003 9999.999 9999.999 9999.999 0.797 RESID 42 (T): 9999.999 -0.502 9999.999 9999.999 9999.999 0.591 RESID 43 (I): 9999.999 1.236 9999.999 9999.999 9999.999 1.153 RESID 44 (K): 9999.999 -0.418 9999.999 9999.999 9999.999 0.460 RESID 45 (L): 9999.999 -0.494 9999.999 9999.999 9999.999 0.224 RESID 46 (S): 9999.999 0.049 9999.999 9999.999 9999.999 -1.368 RESID 47 (H): 9999.999 -0.195 9999.999 9999.999 9999.999 -0.305 RESID 48 (D): 9999.999 -0.105 9999.999 9999.999 9999.999 0.223 RESID 49 (P): 9999.999 0.000 9999.999 9999.999 9999.999 9999.999 RESID 50 (I): 9999.999 -0.013 9999.999 9999.999 9999.999 0.465 RESID 51 (E): 9999.999 -0.305 9999.999 9999.999 9999.999 -0.419 RESID 52 (Y): 9999.999 -0.262 9999.999 9999.999 9999.999 0.343 RESID 53 (L): 9999.999 -0.127 9999.999 9999.999 9999.999 -0.630 RESID 54 (L): 9999.999 -0.214 9999.999 9999.999 9999.999 0.429 RESID 55 (E): 9999.999 -0.159 9999.999 9999.999 9999.999 0.024 RESID 56 (Q): 9999.999 -0.147 9999.999 9999.999 9999.999 0.320 RESID 57 (I): 9999.999 -0.412 9999.999 9999.999 9999.999 0.753 RESID 58 (Q): 9999.999 -0.144 9999.999 9999.999 9999.999 0.162 RESID 59 (N): 9999.999 -0.130 9999.999 9999.999 9999.999 0.456 RESID 60 (L): 9999.999 -0.009 9999.999 9999.999 9999.999 -0.158 RESID 61 (H): 9999.999 0.008 9999.999 9999.999 9999.999 0.063 RESID 62 (R): 9999.999 -0.102 9999.999 9999.999 9999.999 -0.324 RESID 63 (V): 9999.999 0.121 9999.999 9999.999 9999.999 -0.201 RESID 64 (T): 9999.999 -0.172 9999.999 9999.999 9999.999 -0.158 RESID 65 (L): 9999.999 0.520 9999.999 9999.999 9999.999 0.512 RESID 66 (A): 9999.999 0.168 9999.999 9999.999 9999.999 -0.116 RESID 67 (E): 9999.999 -0.462 9999.999 9999.999 9999.999 -0.421 RMS(OBS, PRED) for N (n=0): -0 ppm RMS(OBS, PRED) for HA (n=67): 0.277376 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=0): -0 ppm RMS(OBS, PRED) for CB (n=0): -0 ppm RMS(OBS, PRED) for H (n=63): 0.530501 ppm ############################################################################ For conformer 2: Atom Original SPARTA Difference RESID 2 (Q): HA 4.169 4.371 -0.202 RESID 2 (Q): H 8.694 8.115 0.579 RESID 3 (N): HA 4.508 4.908 -0.400 RESID 3 (N): H 8.158 8.717 -0.559 RESID 4 (H): HA 4.589 4.363 0.226 RESID 4 (H): H 8.020 7.660 0.360 RESID 5 (I): HA 4.017 4.455 -0.438 RESID 5 (I): H 7.956 8.742 -0.786 RESID 6 (E): HA 4.255 4.464 -0.209 RESID 6 (E): H 8.174 7.813 0.361 RESID 7 (Q): HA 4.470 5.180 -0.710 RESID 7 (Q): H 8.009 8.461 -0.452 RESID 8 (P): HA 4.213 4.618 -0.405 RESID 9 (F): HA 4.342 4.293 0.049 RESID 9 (F): H 7.898 8.043 -0.145 RESID 10 (Y): HA 4.281 3.910 0.371 RESID 10 (Y): H 7.523 8.215 -0.692 RESID 11 (L): HA 4.082 3.870 0.212 RESID 11 (L): H 7.665 8.547 -0.882 RESID 12 (M): HA 4.210 4.250 -0.040 RESID 12 (M): H 7.823 8.212 -0.389 RESID 13 (G): H 8.055 8.071 -0.016 RESID 14 (R): HA 3.986 4.076 -0.090 RESID 14 (R): H 8.081 8.389 -0.308 RESID 15 (D): HA 4.344 4.718 -0.374 RESID 15 (D): H 8.291 8.623 -0.332 RESID 16 (K): HA 3.986 4.035 -0.049 RESID 16 (K): H 7.935 8.110 -0.175 RESID 17 (A): HA 4.001 4.091 -0.090 RESID 17 (A): H 7.923 8.219 -0.296 RESID 18 (L): HA 4.006 4.131 -0.125 RESID 18 (L): H 7.977 7.910 0.067 RESID 19 (A): HA 4.080 4.148 -0.068 RESID 19 (A): H 7.765 8.980 -1.215 RESID 20 (V): HA 3.685 3.856 -0.171 RESID 20 (V): H 8.080 7.882 0.198 RESID 21 (E): HA 3.940 4.044 -0.104 RESID 21 (E): H 8.171 7.721 0.450 RESID 22 (Q): HA 3.946 4.047 -0.101 RESID 22 (Q): H 8.428 7.419 1.009 RESID 23 (F): HA 4.149 4.431 -0.282 RESID 23 (F): H 8.120 7.948 0.172 RESID 24 (I): HA 3.588 3.756 -0.168 RESID 24 (I): H 8.597 7.922 0.675 RESID 25 (S): HA 4.189 4.239 -0.050 RESID 25 (S): H 8.128 7.817 0.311 RESID 26 (R): HA 3.959 4.467 -0.508 RESID 26 (R): H 7.870 7.543 0.327 RESID 27 (F): HA 4.083 4.380 -0.297 RESID 27 (F): H 8.228 8.352 -0.124 RESID 28 (N): HA 4.482 5.056 -0.574 RESID 28 (N): H 8.381 7.823 0.558 RESID 29 (S): HA 4.123 4.548 -0.425 RESID 29 (S): H 8.150 9.076 -0.926 RESID 30 (G): H 8.121 8.460 -0.339 RESID 31 (Y): HA 4.092 4.167 -0.075 RESID 31 (Y): H 8.032 8.094 -0.062 RESID 32 (I): HA 3.578 3.744 -0.166 RESID 32 (I): H 8.076 7.597 0.479 RESID 33 (K): H 7.933 7.856 0.077 RESID 34 (A): HA 4.006 4.126 -0.120 RESID 34 (A): H 8.072 7.871 0.201 RESID 35 (S): HA 3.989 3.900 0.089 RESID 35 (S): H 8.012 7.486 0.526 RESID 36 (Q): HA 3.922 3.987 -0.065 RESID 36 (Q): H 8.102 7.844 0.258 RESID 37 (E): HA 3.985 4.092 -0.107 RESID 37 (E): H 8.133 7.870 0.263 RESID 38 (L): HA 4.163 4.028 0.135 RESID 39 (V): HA 3.654 3.651 0.003 RESID 39 (V): H 8.130 7.948 0.182 RESID 40 (S): HA 4.029 4.267 -0.238 RESID 40 (S): H 8.049 7.653 0.396 RESID 41 (Y): HA 4.170 4.297 -0.127 RESID 41 (Y): H 8.252 7.744 0.508 RESID 42 (T): HA 3.721 4.266 -0.545 RESID 42 (T): H 8.107 7.557 0.550 RESID 43 (I): HA 3.656 3.870 -0.214 RESID 43 (I): H 8.212 7.350 0.862 RESID 44 (K): HA 3.934 4.554 -0.620 RESID 44 (K): H 7.872 7.388 0.484 RESID 45 (L): HA 3.966 4.343 -0.377 RESID 45 (L): H 7.969 8.322 -0.353 RESID 46 (S): HA 4.135 4.748 -0.613 RESID 46 (S): H 7.643 8.605 -0.962 RESID 47 (H): HA 4.568 4.123 0.445 RESID 47 (H): H 7.783 9.654 -1.871 RESID 48 (D): HA 4.877 4.231 0.646 RESID 48 (D): H 7.980 8.450 -0.470 RESID 49 (P): HA 4.321 4.412 -0.091 RESID 50 (I): HA 3.841 3.854 -0.013 RESID 50 (I): H 7.861 7.726 0.135 RESID 51 (E): HA 3.910 4.151 -0.241 RESID 51 (E): H 7.752 8.282 -0.530 RESID 52 (Y): HA 4.076 4.206 -0.130 RESID 52 (Y): H 7.831 8.113 -0.282 RESID 53 (L): HA 3.977 4.066 -0.089 RESID 53 (L): H 7.788 8.415 -0.627 RESID 54 (L): HA 3.900 4.043 -0.143 RESID 54 (L): H 8.240 8.053 0.187 RESID 55 (E): HA 3.895 4.041 -0.146 RESID 55 (E): H 8.080 8.068 0.012 RESID 56 (Q): HA 3.959 4.026 -0.067 RESID 56 (Q): H 7.946 7.711 0.235 RESID 57 (I): HA 3.590 3.945 -0.355 RESID 57 (I): H 8.153 7.758 0.395 RESID 58 (Q): HA 3.957 4.159 -0.202 RESID 58 (Q): H 8.087 7.931 0.156 RESID 59 (N): HA 4.405 4.509 -0.104 RESID 59 (N): H 8.140 7.799 0.341 RESID 60 (L): HA 4.048 4.104 -0.056 RESID 60 (L): H 7.969 8.035 -0.066 RESID 61 (H): HA 4.407 4.071 0.336 RESID 61 (H): H 8.058 7.801 0.257 RESID 62 (R): HA 4.031 4.078 -0.047 RESID 62 (R): H 7.891 8.208 -0.317 RESID 63 (V): HA 3.898 3.857 0.041 RESID 63 (V): H 7.939 7.694 0.245 RESID 64 (T): HA 4.115 4.086 0.029 RESID 64 (T): H 7.810 8.281 -0.471 RESID 65 (L): HA 4.793 4.410 0.383 RESID 65 (L): H 7.814 9.240 -1.426 RESID 66 (A): HA 4.156 3.840 0.316 RESID 66 (A): H 7.783 7.922 -0.139 RESID 67 (E): HA 4.253 3.890 0.363 RESID 67 (E): H 7.850 8.505 -0.655 N HA C CA CB H RESID 2 (Q): 9999.999 -0.202 9999.999 9999.999 9999.999 0.579 RESID 3 (N): 9999.999 -0.400 9999.999 9999.999 9999.999 -0.559 RESID 4 (H): 9999.999 0.226 9999.999 9999.999 9999.999 0.360 RESID 5 (I): 9999.999 -0.438 9999.999 9999.999 9999.999 -0.786 RESID 6 (E): 9999.999 -0.209 9999.999 9999.999 9999.999 0.361 RESID 7 (Q): 9999.999 -0.710 9999.999 9999.999 9999.999 -0.452 RESID 8 (P): 9999.999 -0.405 9999.999 9999.999 9999.999 9999.999 RESID 9 (F): 9999.999 0.049 9999.999 9999.999 9999.999 -0.145 RESID 10 (Y): 9999.999 0.371 9999.999 9999.999 9999.999 -0.692 RESID 11 (L): 9999.999 0.212 9999.999 9999.999 9999.999 -0.882 RESID 12 (M): 9999.999 -0.040 9999.999 9999.999 9999.999 -0.389 RESID 13 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.016 RESID 14 (R): 9999.999 -0.090 9999.999 9999.999 9999.999 -0.308 RESID 15 (D): 9999.999 -0.374 9999.999 9999.999 9999.999 -0.332 RESID 16 (K): 9999.999 -0.049 9999.999 9999.999 9999.999 -0.175 RESID 17 (A): 9999.999 -0.090 9999.999 9999.999 9999.999 -0.296 RESID 18 (L): 9999.999 -0.125 9999.999 9999.999 9999.999 0.067 RESID 19 (A): 9999.999 -0.068 9999.999 9999.999 9999.999 -1.215 RESID 20 (V): 9999.999 -0.171 9999.999 9999.999 9999.999 0.198 RESID 21 (E): 9999.999 -0.104 9999.999 9999.999 9999.999 0.450 RESID 22 (Q): 9999.999 -0.101 9999.999 9999.999 9999.999 1.009 RESID 23 (F): 9999.999 -0.282 9999.999 9999.999 9999.999 0.172 RESID 24 (I): 9999.999 -0.168 9999.999 9999.999 9999.999 0.675 RESID 25 (S): 9999.999 -0.050 9999.999 9999.999 9999.999 0.311 RESID 26 (R): 9999.999 -0.508 9999.999 9999.999 9999.999 0.327 RESID 27 (F): 9999.999 -0.297 9999.999 9999.999 9999.999 -0.124 RESID 28 (N): 9999.999 -0.574 9999.999 9999.999 9999.999 0.558 RESID 29 (S): 9999.999 -0.425 9999.999 9999.999 9999.999 -0.926 RESID 30 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.339 RESID 31 (Y): 9999.999 -0.075 9999.999 9999.999 9999.999 -0.062 RESID 32 (I): 9999.999 -0.166 9999.999 9999.999 9999.999 0.479 RESID 33 (K): 9999.999 9999.999 9999.999 9999.999 9999.999 0.077 RESID 34 (A): 9999.999 -0.120 9999.999 9999.999 9999.999 0.201 RESID 35 (S): 9999.999 0.089 9999.999 9999.999 9999.999 0.526 RESID 36 (Q): 9999.999 -0.065 9999.999 9999.999 9999.999 0.258 RESID 37 (E): 9999.999 -0.107 9999.999 9999.999 9999.999 0.263 RESID 38 (L): 9999.999 0.135 9999.999 9999.999 9999.999 9999.999 RESID 39 (V): 9999.999 0.003 9999.999 9999.999 9999.999 0.182 RESID 40 (S): 9999.999 -0.238 9999.999 9999.999 9999.999 0.396 RESID 41 (Y): 9999.999 -0.127 9999.999 9999.999 9999.999 0.508 RESID 42 (T): 9999.999 -0.545 9999.999 9999.999 9999.999 0.550 RESID 43 (I): 9999.999 -0.214 9999.999 9999.999 9999.999 0.862 RESID 44 (K): 9999.999 -0.620 9999.999 9999.999 9999.999 0.484 RESID 45 (L): 9999.999 -0.377 9999.999 9999.999 9999.999 -0.353 RESID 46 (S): 9999.999 -0.613 9999.999 9999.999 9999.999 -0.962 RESID 47 (H): 9999.999 0.445 9999.999 9999.999 9999.999 -1.871 RESID 48 (D): 9999.999 0.646 9999.999 9999.999 9999.999 -0.470 RESID 49 (P): 9999.999 -0.091 9999.999 9999.999 9999.999 9999.999 RESID 50 (I): 9999.999 -0.013 9999.999 9999.999 9999.999 0.135 RESID 51 (E): 9999.999 -0.241 9999.999 9999.999 9999.999 -0.530 RESID 52 (Y): 9999.999 -0.130 9999.999 9999.999 9999.999 -0.282 RESID 53 (L): 9999.999 -0.089 9999.999 9999.999 9999.999 -0.627 RESID 54 (L): 9999.999 -0.143 9999.999 9999.999 9999.999 0.187 RESID 55 (E): 9999.999 -0.146 9999.999 9999.999 9999.999 0.012 RESID 56 (Q): 9999.999 -0.067 9999.999 9999.999 9999.999 0.235 RESID 57 (I): 9999.999 -0.355 9999.999 9999.999 9999.999 0.395 RESID 58 (Q): 9999.999 -0.202 9999.999 9999.999 9999.999 0.156 RESID 59 (N): 9999.999 -0.104 9999.999 9999.999 9999.999 0.341 RESID 60 (L): 9999.999 -0.056 9999.999 9999.999 9999.999 -0.066 RESID 61 (H): 9999.999 0.336 9999.999 9999.999 9999.999 0.257 RESID 62 (R): 9999.999 -0.047 9999.999 9999.999 9999.999 -0.317 RESID 63 (V): 9999.999 0.041 9999.999 9999.999 9999.999 0.245 RESID 64 (T): 9999.999 0.029 9999.999 9999.999 9999.999 -0.471 RESID 65 (L): 9999.999 0.383 9999.999 9999.999 9999.999 -1.426 RESID 66 (A): 9999.999 0.316 9999.999 9999.999 9999.999 -0.139 RESID 67 (E): 9999.999 0.363 9999.999 9999.999 9999.999 -0.655 RMS(OBS, PRED) for N (n=0): -0 ppm RMS(OBS, PRED) for HA (n=67): 0.289403 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=0): -0 ppm RMS(OBS, PRED) for CB (n=0): -0 ppm RMS(OBS, PRED) for H (n=63): 0.560736 ppm ############################################################################ For conformer 3: Atom Original SPARTA Difference RESID 2 (Q): HA 4.169 4.273 -0.104 RESID 2 (Q): H 8.694 8.754 -0.060 RESID 3 (N): HA 4.508 4.995 -0.487 RESID 3 (N): H 8.158 8.622 -0.464 RESID 4 (H): HA 4.589 4.166 0.423 RESID 4 (H): H 8.020 7.927 0.093 RESID 5 (I): HA 4.017 4.136 -0.119 RESID 5 (I): H 7.956 8.277 -0.321 RESID 6 (E): HA 4.255 4.341 -0.086 RESID 6 (E): H 8.174 8.098 0.076 RESID 7 (Q): HA 4.470 4.896 -0.426 RESID 7 (Q): H 8.009 8.492 -0.483 RESID 8 (P): HA 4.213 4.400 -0.187 RESID 9 (F): HA 4.342 4.205 0.137 RESID 9 (F): H 7.898 8.077 -0.179 RESID 10 (Y): HA 4.281 4.211 0.070 RESID 10 (Y): H 7.523 8.437 -0.914 RESID 11 (L): HA 4.082 3.921 0.161 RESID 11 (L): H 7.665 7.938 -0.273 RESID 12 (M): HA 4.210 4.008 0.202 RESID 12 (M): H 7.823 8.173 -0.350 RESID 13 (G): H 8.055 8.051 0.004 RESID 14 (R): HA 3.986 4.101 -0.115 RESID 14 (R): H 8.081 8.644 -0.563 RESID 15 (D): HA 4.344 4.301 0.043 RESID 15 (D): H 8.291 8.319 -0.028 RESID 16 (K): HA 3.986 3.989 -0.003 RESID 16 (K): H 7.935 7.890 0.045 RESID 17 (A): HA 4.001 4.112 -0.111 RESID 17 (A): H 7.923 8.097 -0.174 RESID 18 (L): HA 4.006 4.132 -0.126 RESID 18 (L): H 7.977 8.301 -0.324 RESID 19 (A): HA 4.080 4.177 -0.097 RESID 19 (A): H 7.765 8.082 -0.317 RESID 20 (V): HA 3.685 3.845 -0.160 RESID 20 (V): H 8.080 7.599 0.481 RESID 21 (E): HA 3.940 4.129 -0.189 RESID 21 (E): H 8.171 8.131 0.040 RESID 22 (Q): HA 3.946 4.095 -0.149 RESID 22 (Q): H 8.428 7.949 0.479 RESID 23 (F): HA 4.149 4.410 -0.261 RESID 23 (F): H 8.120 7.889 0.231 RESID 24 (I): HA 3.588 3.936 -0.348 RESID 24 (I): H 8.597 7.554 1.043 RESID 25 (S): HA 4.189 4.208 -0.019 RESID 25 (S): H 8.128 7.793 0.335 RESID 26 (R): HA 3.959 4.365 -0.406 RESID 26 (R): H 7.870 7.852 0.018 RESID 27 (F): HA 4.083 4.380 -0.297 RESID 27 (F): H 8.228 7.440 0.788 RESID 28 (N): HA 4.482 4.620 -0.138 RESID 28 (N): H 8.381 8.989 -0.608 RESID 29 (S): HA 4.123 4.218 -0.095 RESID 29 (S): H 8.150 8.379 -0.229 RESID 30 (G): H 8.121 8.528 -0.407 RESID 31 (Y): HA 4.092 4.192 -0.100 RESID 31 (Y): H 8.032 8.862 -0.830 RESID 32 (I): HA 3.578 3.956 -0.378 RESID 32 (I): H 8.076 7.961 0.115 RESID 33 (K): H 7.933 7.725 0.208 RESID 34 (A): HA 4.006 4.269 -0.263 RESID 34 (A): H 8.072 7.550 0.522 RESID 35 (S): HA 3.989 3.753 0.236 RESID 35 (S): H 8.012 7.363 0.649 RESID 36 (Q): HA 3.922 4.046 -0.124 RESID 36 (Q): H 8.102 7.656 0.446 RESID 37 (E): HA 3.985 4.125 -0.140 RESID 37 (E): H 8.133 7.906 0.227 RESID 38 (L): HA 4.163 4.153 0.010 RESID 39 (V): HA 3.654 3.717 -0.063 RESID 39 (V): H 8.130 8.055 0.075 RESID 40 (S): HA 4.029 4.293 -0.264 RESID 40 (S): H 8.049 7.662 0.387 RESID 41 (Y): HA 4.170 4.210 -0.040 RESID 41 (Y): H 8.252 7.462 0.790 RESID 42 (T): HA 3.721 4.505 -0.784 RESID 42 (T): H 8.107 7.325 0.782 RESID 43 (I): HA 3.656 3.917 -0.261 RESID 43 (I): H 8.212 7.861 0.351 RESID 44 (K): HA 3.934 4.441 -0.507 RESID 44 (K): H 7.872 7.721 0.151 RESID 45 (L): HA 3.966 4.743 -0.777 RESID 45 (L): H 7.969 7.381 0.588 RESID 46 (S): HA 4.135 4.637 -0.502 RESID 46 (S): H 7.643 8.789 -1.146 RESID 47 (H): HA 4.568 4.162 0.406 RESID 47 (H): H 7.783 8.806 -1.023 RESID 48 (D): HA 4.877 4.996 -0.119 RESID 48 (D): H 7.980 7.985 -0.005 RESID 49 (P): HA 4.321 4.347 -0.026 RESID 50 (I): HA 3.841 3.930 -0.089 RESID 50 (I): H 7.861 7.575 0.286 RESID 51 (E): HA 3.910 4.093 -0.183 RESID 51 (E): H 7.752 8.015 -0.263 RESID 52 (Y): HA 4.076 4.357 -0.281 RESID 52 (Y): H 7.831 7.706 0.125 RESID 53 (L): HA 3.977 4.213 -0.236 RESID 53 (L): H 7.788 8.015 -0.227 RESID 54 (L): HA 3.900 4.131 -0.231 RESID 54 (L): H 8.240 7.539 0.701 RESID 55 (E): HA 3.895 4.022 -0.127 RESID 55 (E): H 8.080 7.683 0.397 RESID 56 (Q): HA 3.959 4.100 -0.141 RESID 56 (Q): H 7.946 7.769 0.177 RESID 57 (I): HA 3.590 4.001 -0.411 RESID 57 (I): H 8.153 7.847 0.306 RESID 58 (Q): HA 3.957 4.087 -0.130 RESID 58 (Q): H 8.087 7.900 0.187 RESID 59 (N): HA 4.405 4.520 -0.115 RESID 59 (N): H 8.140 7.917 0.223 RESID 60 (L): HA 4.048 4.063 -0.015 RESID 60 (L): H 7.969 8.190 -0.221 RESID 61 (H): HA 4.407 4.228 0.179 RESID 61 (H): H 8.058 8.261 -0.203 RESID 62 (R): HA 4.031 4.072 -0.041 RESID 62 (R): H 7.891 8.257 -0.366 RESID 63 (V): HA 3.898 3.782 0.116 RESID 63 (V): H 7.939 7.551 0.388 RESID 64 (T): HA 4.115 4.039 0.076 RESID 64 (T): H 7.810 8.106 -0.296 RESID 65 (L): HA 4.793 4.172 0.621 RESID 65 (L): H 7.814 7.346 0.468 RESID 66 (A): HA 4.156 4.506 -0.350 RESID 66 (A): H 7.783 7.475 0.308 RESID 67 (E): HA 4.253 4.417 -0.164 RESID 67 (E): H 7.850 8.926 -1.076 N HA C CA CB H RESID 2 (Q): 9999.999 -0.104 9999.999 9999.999 9999.999 -0.060 RESID 3 (N): 9999.999 -0.487 9999.999 9999.999 9999.999 -0.464 RESID 4 (H): 9999.999 0.423 9999.999 9999.999 9999.999 0.093 RESID 5 (I): 9999.999 -0.119 9999.999 9999.999 9999.999 -0.321 RESID 6 (E): 9999.999 -0.086 9999.999 9999.999 9999.999 0.076 RESID 7 (Q): 9999.999 -0.426 9999.999 9999.999 9999.999 -0.483 RESID 8 (P): 9999.999 -0.187 9999.999 9999.999 9999.999 9999.999 RESID 9 (F): 9999.999 0.137 9999.999 9999.999 9999.999 -0.179 RESID 10 (Y): 9999.999 0.070 9999.999 9999.999 9999.999 -0.914 RESID 11 (L): 9999.999 0.161 9999.999 9999.999 9999.999 -0.273 RESID 12 (M): 9999.999 0.202 9999.999 9999.999 9999.999 -0.350 RESID 13 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 0.004 RESID 14 (R): 9999.999 -0.115 9999.999 9999.999 9999.999 -0.563 RESID 15 (D): 9999.999 0.043 9999.999 9999.999 9999.999 -0.028 RESID 16 (K): 9999.999 -0.003 9999.999 9999.999 9999.999 0.045 RESID 17 (A): 9999.999 -0.111 9999.999 9999.999 9999.999 -0.174 RESID 18 (L): 9999.999 -0.126 9999.999 9999.999 9999.999 -0.324 RESID 19 (A): 9999.999 -0.097 9999.999 9999.999 9999.999 -0.317 RESID 20 (V): 9999.999 -0.160 9999.999 9999.999 9999.999 0.481 RESID 21 (E): 9999.999 -0.189 9999.999 9999.999 9999.999 0.040 RESID 22 (Q): 9999.999 -0.149 9999.999 9999.999 9999.999 0.479 RESID 23 (F): 9999.999 -0.261 9999.999 9999.999 9999.999 0.231 RESID 24 (I): 9999.999 -0.348 9999.999 9999.999 9999.999 1.043 RESID 25 (S): 9999.999 -0.019 9999.999 9999.999 9999.999 0.335 RESID 26 (R): 9999.999 -0.406 9999.999 9999.999 9999.999 0.018 RESID 27 (F): 9999.999 -0.297 9999.999 9999.999 9999.999 0.788 RESID 28 (N): 9999.999 -0.138 9999.999 9999.999 9999.999 -0.608 RESID 29 (S): 9999.999 -0.095 9999.999 9999.999 9999.999 -0.229 RESID 30 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.407 RESID 31 (Y): 9999.999 -0.100 9999.999 9999.999 9999.999 -0.830 RESID 32 (I): 9999.999 -0.378 9999.999 9999.999 9999.999 0.115 RESID 33 (K): 9999.999 9999.999 9999.999 9999.999 9999.999 0.208 RESID 34 (A): 9999.999 -0.263 9999.999 9999.999 9999.999 0.522 RESID 35 (S): 9999.999 0.236 9999.999 9999.999 9999.999 0.649 RESID 36 (Q): 9999.999 -0.124 9999.999 9999.999 9999.999 0.446 RESID 37 (E): 9999.999 -0.140 9999.999 9999.999 9999.999 0.227 RESID 38 (L): 9999.999 0.010 9999.999 9999.999 9999.999 9999.999 RESID 39 (V): 9999.999 -0.063 9999.999 9999.999 9999.999 0.075 RESID 40 (S): 9999.999 -0.264 9999.999 9999.999 9999.999 0.387 RESID 41 (Y): 9999.999 -0.040 9999.999 9999.999 9999.999 0.790 RESID 42 (T): 9999.999 -0.784 9999.999 9999.999 9999.999 0.782 RESID 43 (I): 9999.999 -0.261 9999.999 9999.999 9999.999 0.351 RESID 44 (K): 9999.999 -0.507 9999.999 9999.999 9999.999 0.151 RESID 45 (L): 9999.999 -0.777 9999.999 9999.999 9999.999 0.588 RESID 46 (S): 9999.999 -0.502 9999.999 9999.999 9999.999 -1.146 RESID 47 (H): 9999.999 0.406 9999.999 9999.999 9999.999 -1.023 RESID 48 (D): 9999.999 -0.119 9999.999 9999.999 9999.999 -0.005 RESID 49 (P): 9999.999 -0.026 9999.999 9999.999 9999.999 9999.999 RESID 50 (I): 9999.999 -0.089 9999.999 9999.999 9999.999 0.286 RESID 51 (E): 9999.999 -0.183 9999.999 9999.999 9999.999 -0.263 RESID 52 (Y): 9999.999 -0.281 9999.999 9999.999 9999.999 0.125 RESID 53 (L): 9999.999 -0.236 9999.999 9999.999 9999.999 -0.227 RESID 54 (L): 9999.999 -0.231 9999.999 9999.999 9999.999 0.701 RESID 55 (E): 9999.999 -0.127 9999.999 9999.999 9999.999 0.397 RESID 56 (Q): 9999.999 -0.141 9999.999 9999.999 9999.999 0.177 RESID 57 (I): 9999.999 -0.411 9999.999 9999.999 9999.999 0.306 RESID 58 (Q): 9999.999 -0.130 9999.999 9999.999 9999.999 0.187 RESID 59 (N): 9999.999 -0.115 9999.999 9999.999 9999.999 0.223 RESID 60 (L): 9999.999 -0.015 9999.999 9999.999 9999.999 -0.221 RESID 61 (H): 9999.999 0.179 9999.999 9999.999 9999.999 -0.203 RESID 62 (R): 9999.999 -0.041 9999.999 9999.999 9999.999 -0.366 RESID 63 (V): 9999.999 0.116 9999.999 9999.999 9999.999 0.388 RESID 64 (T): 9999.999 0.076 9999.999 9999.999 9999.999 -0.296 RESID 65 (L): 9999.999 0.621 9999.999 9999.999 9999.999 0.468 RESID 66 (A): 9999.999 -0.350 9999.999 9999.999 9999.999 0.308 RESID 67 (E): 9999.999 -0.164 9999.999 9999.999 9999.999 -1.076 RMS(OBS, PRED) for N (n=0): -0 ppm Std.dev. of prediction error for HA: 0.241249 ppm Average of prediction error for HA: 0.119077 (> 3*0.241249/sqrt(n) ) RMS(OBS, PRED) for HA (n=67): 0.269435 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=0): -0 ppm RMS(OBS, PRED) for CB (n=0): -0 ppm RMS(OBS, PRED) for H (n=63): 0.476131 ppm ############################################################################ For conformer 4: Atom Original SPARTA Difference RESID 2 (Q): HA 4.169 5.004 -0.835 RESID 2 (Q): H 8.694 8.425 0.269 RESID 3 (N): HA 4.508 4.832 -0.324 RESID 3 (N): H 8.158 8.984 -0.826 RESID 4 (H): HA 4.589 4.614 -0.025 RESID 4 (H): H 8.020 8.029 -0.009 RESID 5 (I): HA 4.017 4.297 -0.280 RESID 5 (I): H 7.956 8.598 -0.642 RESID 6 (E): HA 4.255 4.021 0.234 RESID 6 (E): H 8.174 7.524 0.650 RESID 7 (Q): HA 4.470 4.001 0.469 RESID 7 (Q): H 8.009 8.863 -0.854 RESID 8 (P): HA 4.213 4.490 -0.277 RESID 9 (F): HA 4.342 4.347 -0.005 RESID 9 (F): H 7.898 8.107 -0.209 RESID 10 (Y): HA 4.281 4.218 0.063 RESID 10 (Y): H 7.523 8.355 -0.832 RESID 11 (L): HA 4.082 3.750 0.332 RESID 11 (L): H 7.665 8.218 -0.553 RESID 12 (M): HA 4.210 4.143 0.067 RESID 12 (M): H 7.823 7.993 -0.170 RESID 13 (G): H 8.055 7.875 0.180 RESID 14 (R): HA 3.986 4.421 -0.435 RESID 14 (R): H 8.081 8.750 -0.669 RESID 15 (D): HA 4.344 4.293 0.051 RESID 15 (D): H 8.291 8.138 0.153 RESID 16 (K): HA 3.986 3.919 0.067 RESID 16 (K): H 7.935 7.720 0.215 RESID 17 (A): HA 4.001 4.058 -0.057 RESID 17 (A): H 7.923 8.518 -0.595 RESID 18 (L): HA 4.006 4.118 -0.112 RESID 18 (L): H 7.977 8.708 -0.731 RESID 19 (A): HA 4.080 4.200 -0.120 RESID 19 (A): H 7.765 8.144 -0.379 RESID 20 (V): HA 3.685 3.861 -0.176 RESID 20 (V): H 8.080 8.115 -0.035 RESID 21 (E): HA 3.940 4.188 -0.248 RESID 21 (E): H 8.171 8.104 0.067 RESID 22 (Q): HA 3.946 4.068 -0.122 RESID 22 (Q): H 8.428 8.051 0.377 RESID 23 (F): HA 4.149 4.419 -0.270 RESID 23 (F): H 8.120 7.765 0.355 RESID 24 (I): HA 3.588 4.108 -0.520 RESID 24 (I): H 8.597 7.444 1.153 RESID 25 (S): HA 4.189 4.193 -0.004 RESID 25 (S): H 8.128 7.955 0.173 RESID 26 (R): HA 3.959 4.218 -0.259 RESID 26 (R): H 7.870 8.030 -0.160 RESID 27 (F): HA 4.083 4.432 -0.349 RESID 27 (F): H 8.228 7.783 0.445 RESID 28 (N): HA 4.482 4.631 -0.149 RESID 28 (N): H 8.381 9.395 -1.014 RESID 29 (S): HA 4.123 4.213 -0.090 RESID 29 (S): H 8.150 8.374 -0.224 RESID 30 (G): H 8.121 8.575 -0.454 RESID 31 (Y): HA 4.092 4.221 -0.129 RESID 31 (Y): H 8.032 8.381 -0.349 RESID 32 (I): HA 3.578 3.640 -0.062 RESID 32 (I): H 8.076 7.670 0.406 RESID 33 (K): H 7.933 7.476 0.457 RESID 34 (A): HA 4.006 4.367 -0.361 RESID 34 (A): H 8.072 7.129 0.943 RESID 35 (S): HA 3.989 3.747 0.242 RESID 35 (S): H 8.012 8.610 -0.598 RESID 36 (Q): HA 3.922 3.955 -0.033 RESID 36 (Q): H 8.102 7.518 0.584 RESID 37 (E): HA 3.985 4.012 -0.027 RESID 37 (E): H 8.133 8.089 0.044 RESID 38 (L): HA 4.163 4.129 0.034 RESID 39 (V): HA 3.654 3.672 -0.018 RESID 39 (V): H 8.130 8.183 -0.053 RESID 40 (S): HA 4.029 4.240 -0.211 RESID 40 (S): H 8.049 7.527 0.522 RESID 41 (Y): HA 4.170 4.211 -0.041 RESID 41 (Y): H 8.252 7.513 0.739 RESID 42 (T): HA 3.721 4.391 -0.670 RESID 42 (T): H 8.107 7.961 0.146 RESID 43 (I): HA 3.656 3.792 -0.136 RESID 43 (I): H 8.212 8.298 -0.086 RESID 44 (K): HA 3.934 4.357 -0.423 RESID 44 (K): H 7.872 7.498 0.374 RESID 45 (L): HA 3.966 4.475 -0.509 RESID 45 (L): H 7.969 8.532 -0.563 RESID 46 (S): HA 4.135 4.658 -0.523 RESID 46 (S): H 7.643 8.437 -0.794 RESID 47 (H): HA 4.568 4.136 0.432 RESID 47 (H): H 7.783 8.792 -1.009 RESID 48 (D): HA 4.877 4.977 -0.100 RESID 48 (D): H 7.980 7.950 0.030 RESID 49 (P): HA 4.321 4.366 -0.045 RESID 50 (I): HA 3.841 3.862 -0.021 RESID 50 (I): H 7.861 7.544 0.317 RESID 51 (E): HA 3.910 4.132 -0.222 RESID 51 (E): H 7.752 8.122 -0.370 RESID 52 (Y): HA 4.076 4.327 -0.251 RESID 52 (Y): H 7.831 7.632 0.199 RESID 53 (L): HA 3.977 4.168 -0.191 RESID 53 (L): H 7.788 8.632 -0.844 RESID 54 (L): HA 3.900 3.990 -0.090 RESID 54 (L): H 8.240 7.811 0.429 RESID 55 (E): HA 3.895 3.975 -0.080 RESID 55 (E): H 8.080 8.282 -0.202 RESID 56 (Q): HA 3.959 4.089 -0.130 RESID 56 (Q): H 7.946 7.401 0.545 RESID 57 (I): HA 3.590 3.839 -0.249 RESID 57 (I): H 8.153 7.862 0.291 RESID 58 (Q): HA 3.957 4.126 -0.169 RESID 58 (Q): H 8.087 7.768 0.319 RESID 59 (N): HA 4.405 4.530 -0.125 RESID 59 (N): H 8.140 7.782 0.358 RESID 60 (L): HA 4.048 4.092 -0.044 RESID 60 (L): H 7.969 7.677 0.292 RESID 61 (H): HA 4.407 4.058 0.349 RESID 61 (H): H 8.058 7.882 0.176 RESID 62 (R): HA 4.031 4.018 0.013 RESID 62 (R): H 7.891 8.326 -0.435 RESID 63 (V): HA 3.898 3.917 -0.019 RESID 63 (V): H 7.939 8.451 -0.512 RESID 64 (T): HA 4.115 4.226 -0.111 RESID 64 (T): H 7.810 7.769 0.041 RESID 65 (L): HA 4.793 4.184 0.609 RESID 65 (L): H 7.814 7.274 0.540 RESID 66 (A): HA 4.156 4.643 -0.487 RESID 66 (A): H 7.783 7.453 0.330 RESID 67 (E): HA 4.253 4.757 -0.504 RESID 67 (E): H 7.850 8.641 -0.791 N HA C CA CB H RESID 2 (Q): 9999.999 -0.835 9999.999 9999.999 9999.999 0.269 RESID 3 (N): 9999.999 -0.324 9999.999 9999.999 9999.999 -0.826 RESID 4 (H): 9999.999 -0.025 9999.999 9999.999 9999.999 -0.009 RESID 5 (I): 9999.999 -0.280 9999.999 9999.999 9999.999 -0.642 RESID 6 (E): 9999.999 0.234 9999.999 9999.999 9999.999 0.650 RESID 7 (Q): 9999.999 0.469 9999.999 9999.999 9999.999 -0.854 RESID 8 (P): 9999.999 -0.277 9999.999 9999.999 9999.999 9999.999 RESID 9 (F): 9999.999 -0.005 9999.999 9999.999 9999.999 -0.209 RESID 10 (Y): 9999.999 0.063 9999.999 9999.999 9999.999 -0.832 RESID 11 (L): 9999.999 0.332 9999.999 9999.999 9999.999 -0.553 RESID 12 (M): 9999.999 0.067 9999.999 9999.999 9999.999 -0.170 RESID 13 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 0.180 RESID 14 (R): 9999.999 -0.435 9999.999 9999.999 9999.999 -0.669 RESID 15 (D): 9999.999 0.051 9999.999 9999.999 9999.999 0.153 RESID 16 (K): 9999.999 0.067 9999.999 9999.999 9999.999 0.215 RESID 17 (A): 9999.999 -0.057 9999.999 9999.999 9999.999 -0.595 RESID 18 (L): 9999.999 -0.112 9999.999 9999.999 9999.999 -0.731 RESID 19 (A): 9999.999 -0.120 9999.999 9999.999 9999.999 -0.379 RESID 20 (V): 9999.999 -0.176 9999.999 9999.999 9999.999 -0.035 RESID 21 (E): 9999.999 -0.248 9999.999 9999.999 9999.999 0.067 RESID 22 (Q): 9999.999 -0.122 9999.999 9999.999 9999.999 0.377 RESID 23 (F): 9999.999 -0.270 9999.999 9999.999 9999.999 0.355 RESID 24 (I): 9999.999 -0.520 9999.999 9999.999 9999.999 1.153 RESID 25 (S): 9999.999 -0.004 9999.999 9999.999 9999.999 0.173 RESID 26 (R): 9999.999 -0.259 9999.999 9999.999 9999.999 -0.160 RESID 27 (F): 9999.999 -0.349 9999.999 9999.999 9999.999 0.445 RESID 28 (N): 9999.999 -0.149 9999.999 9999.999 9999.999 -1.014 RESID 29 (S): 9999.999 -0.090 9999.999 9999.999 9999.999 -0.224 RESID 30 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.454 RESID 31 (Y): 9999.999 -0.129 9999.999 9999.999 9999.999 -0.349 RESID 32 (I): 9999.999 -0.062 9999.999 9999.999 9999.999 0.406 RESID 33 (K): 9999.999 9999.999 9999.999 9999.999 9999.999 0.457 RESID 34 (A): 9999.999 -0.361 9999.999 9999.999 9999.999 0.943 RESID 35 (S): 9999.999 0.242 9999.999 9999.999 9999.999 -0.598 RESID 36 (Q): 9999.999 -0.033 9999.999 9999.999 9999.999 0.584 RESID 37 (E): 9999.999 -0.027 9999.999 9999.999 9999.999 0.044 RESID 38 (L): 9999.999 0.034 9999.999 9999.999 9999.999 9999.999 RESID 39 (V): 9999.999 -0.018 9999.999 9999.999 9999.999 -0.053 RESID 40 (S): 9999.999 -0.211 9999.999 9999.999 9999.999 0.522 RESID 41 (Y): 9999.999 -0.041 9999.999 9999.999 9999.999 0.739 RESID 42 (T): 9999.999 -0.670 9999.999 9999.999 9999.999 0.146 RESID 43 (I): 9999.999 -0.136 9999.999 9999.999 9999.999 -0.086 RESID 44 (K): 9999.999 -0.423 9999.999 9999.999 9999.999 0.374 RESID 45 (L): 9999.999 -0.509 9999.999 9999.999 9999.999 -0.563 RESID 46 (S): 9999.999 -0.523 9999.999 9999.999 9999.999 -0.794 RESID 47 (H): 9999.999 0.432 9999.999 9999.999 9999.999 -1.009 RESID 48 (D): 9999.999 -0.100 9999.999 9999.999 9999.999 0.030 RESID 49 (P): 9999.999 -0.045 9999.999 9999.999 9999.999 9999.999 RESID 50 (I): 9999.999 -0.021 9999.999 9999.999 9999.999 0.317 RESID 51 (E): 9999.999 -0.222 9999.999 9999.999 9999.999 -0.370 RESID 52 (Y): 9999.999 -0.251 9999.999 9999.999 9999.999 0.199 RESID 53 (L): 9999.999 -0.191 9999.999 9999.999 9999.999 -0.844 RESID 54 (L): 9999.999 -0.090 9999.999 9999.999 9999.999 0.429 RESID 55 (E): 9999.999 -0.080 9999.999 9999.999 9999.999 -0.202 RESID 56 (Q): 9999.999 -0.130 9999.999 9999.999 9999.999 0.545 RESID 57 (I): 9999.999 -0.249 9999.999 9999.999 9999.999 0.291 RESID 58 (Q): 9999.999 -0.169 9999.999 9999.999 9999.999 0.319 RESID 59 (N): 9999.999 -0.125 9999.999 9999.999 9999.999 0.358 RESID 60 (L): 9999.999 -0.044 9999.999 9999.999 9999.999 0.292 RESID 61 (H): 9999.999 0.349 9999.999 9999.999 9999.999 0.176 RESID 62 (R): 9999.999 0.013 9999.999 9999.999 9999.999 -0.435 RESID 63 (V): 9999.999 -0.019 9999.999 9999.999 9999.999 -0.512 RESID 64 (T): 9999.999 -0.111 9999.999 9999.999 9999.999 0.041 RESID 65 (L): 9999.999 0.609 9999.999 9999.999 9999.999 0.540 RESID 66 (A): 9999.999 -0.487 9999.999 9999.999 9999.999 0.330 RESID 67 (E): 9999.999 -0.504 9999.999 9999.999 9999.999 -0.791 RMS(OBS, PRED) for N (n=0): -0 ppm Std.dev. of prediction error for HA: 0.255154 ppm Average of prediction error for HA: 0.115384 (> 3*0.255154/sqrt(n) ) RMS(OBS, PRED) for HA (n=67): 0.280391 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=0): -0 ppm RMS(OBS, PRED) for CB (n=0): -0 ppm RMS(OBS, PRED) for H (n=63): 0.517064 ppm ############################################################################ For conformer 5: Atom Original SPARTA Difference RESID 2 (Q): HA 4.169 4.125 0.044 RESID 2 (Q): H 8.694 8.058 0.636 RESID 3 (N): HA 4.508 4.394 0.114 RESID 3 (N): H 8.158 9.444 -1.286 RESID 4 (H): HA 4.589 4.991 -0.402 RESID 4 (H): H 8.020 7.925 0.095 RESID 5 (I): HA 4.017 4.456 -0.439 RESID 5 (I): H 7.956 8.646 -0.690 RESID 6 (E): HA 4.255 4.678 -0.423 RESID 6 (E): H 8.174 7.827 0.347 RESID 7 (Q): HA 4.470 4.875 -0.405 RESID 7 (Q): H 8.009 8.857 -0.848 RESID 8 (P): HA 4.213 4.605 -0.392 RESID 9 (F): HA 4.342 4.369 -0.027 RESID 9 (F): H 7.898 8.279 -0.381 RESID 10 (Y): HA 4.281 4.183 0.098 RESID 10 (Y): H 7.523 8.410 -0.887 RESID 11 (L): HA 4.082 3.774 0.308 RESID 11 (L): H 7.665 8.299 -0.634 RESID 12 (M): HA 4.210 4.250 -0.040 RESID 12 (M): H 7.823 8.013 -0.190 RESID 13 (G): H 8.055 8.146 -0.091 RESID 14 (R): HA 3.986 4.143 -0.157 RESID 14 (R): H 8.081 7.153 0.928 RESID 15 (D): HA 4.344 4.496 -0.152 RESID 15 (D): H 8.291 7.883 0.408 RESID 16 (K): HA 3.986 3.966 0.020 RESID 16 (K): H 7.935 7.683 0.252 RESID 17 (A): HA 4.001 4.029 -0.028 RESID 17 (A): H 7.923 8.153 -0.230 RESID 18 (L): HA 4.006 4.041 -0.035 RESID 18 (L): H 7.977 8.216 -0.239 RESID 19 (A): HA 4.080 4.093 -0.013 RESID 19 (A): H 7.765 8.283 -0.518 RESID 20 (V): HA 3.685 3.959 -0.274 RESID 20 (V): H 8.080 7.916 0.164 RESID 21 (E): HA 3.940 4.104 -0.164 RESID 21 (E): H 8.171 7.970 0.201 RESID 22 (Q): HA 3.946 4.023 -0.077 RESID 22 (Q): H 8.428 7.686 0.742 RESID 23 (F): HA 4.149 4.371 -0.222 RESID 23 (F): H 8.120 7.929 0.191 RESID 24 (I): HA 3.588 3.737 -0.149 RESID 24 (I): H 8.597 7.613 0.984 RESID 25 (S): HA 4.189 4.238 -0.049 RESID 25 (S): H 8.128 7.824 0.304 RESID 26 (R): HA 3.959 4.152 -0.193 RESID 26 (R): H 7.870 7.654 0.216 RESID 27 (F): HA 4.083 4.327 -0.244 RESID 27 (F): H 8.228 8.496 -0.268 RESID 28 (N): HA 4.482 4.544 -0.062 RESID 28 (N): H 8.381 8.306 0.075 RESID 29 (S): HA 4.123 4.248 -0.125 RESID 29 (S): H 8.150 8.427 -0.277 RESID 30 (G): H 8.121 9.231 -1.110 RESID 31 (Y): HA 4.092 4.247 -0.155 RESID 31 (Y): H 8.032 8.290 -0.258 RESID 32 (I): HA 3.578 3.676 -0.098 RESID 32 (I): H 8.076 7.652 0.424 RESID 33 (K): H 7.933 7.769 0.164 RESID 34 (A): HA 4.006 3.967 0.039 RESID 34 (A): H 8.072 8.184 -0.112 RESID 35 (S): HA 3.989 3.986 0.003 RESID 35 (S): H 8.012 7.746 0.266 RESID 36 (Q): HA 3.922 4.023 -0.101 RESID 36 (Q): H 8.102 7.674 0.428 RESID 37 (E): HA 3.985 4.107 -0.122 RESID 37 (E): H 8.133 8.001 0.132 RESID 38 (L): HA 4.163 4.109 0.054 RESID 39 (V): HA 3.654 3.666 -0.012 RESID 39 (V): H 8.130 7.855 0.275 RESID 40 (S): HA 4.029 4.245 -0.216 RESID 40 (S): H 8.049 7.585 0.464 RESID 41 (Y): HA 4.170 4.223 -0.053 RESID 41 (Y): H 8.252 7.798 0.454 RESID 42 (T): HA 3.721 4.192 -0.471 RESID 42 (T): H 8.107 8.008 0.099 RESID 43 (I): HA 3.656 3.871 -0.215 RESID 43 (I): H 8.212 7.677 0.535 RESID 44 (K): HA 3.934 4.427 -0.493 RESID 44 (K): H 7.872 7.523 0.349 RESID 45 (L): HA 3.966 4.614 -0.648 RESID 45 (L): H 7.969 7.802 0.167 RESID 46 (S): HA 4.135 4.717 -0.582 RESID 46 (S): H 7.643 8.581 -0.938 RESID 47 (H): HA 4.568 4.139 0.429 RESID 47 (H): H 7.783 8.852 -1.069 RESID 48 (D): HA 4.877 4.951 -0.074 RESID 48 (D): H 7.980 7.978 0.002 RESID 49 (P): HA 4.321 4.332 -0.011 RESID 50 (I): HA 3.841 3.915 -0.074 RESID 50 (I): H 7.861 7.529 0.332 RESID 51 (E): HA 3.910 4.120 -0.210 RESID 51 (E): H 7.752 8.075 -0.323 RESID 52 (Y): HA 4.076 4.208 -0.132 RESID 52 (Y): H 7.831 7.729 0.102 RESID 53 (L): HA 3.977 4.066 -0.089 RESID 53 (L): H 7.788 8.639 -0.851 RESID 54 (L): HA 3.900 4.107 -0.207 RESID 54 (L): H 8.240 7.493 0.747 RESID 55 (E): HA 3.895 3.974 -0.079 RESID 55 (E): H 8.080 8.124 -0.044 RESID 56 (Q): HA 3.959 4.018 -0.059 RESID 56 (Q): H 7.946 7.193 0.753 RESID 57 (I): HA 3.590 3.856 -0.266 RESID 57 (I): H 8.153 7.769 0.384 RESID 58 (Q): HA 3.957 4.095 -0.138 RESID 58 (Q): H 8.087 8.023 0.064 RESID 59 (N): HA 4.405 4.507 -0.102 RESID 59 (N): H 8.140 7.761 0.379 RESID 60 (L): HA 4.048 4.169 -0.121 RESID 60 (L): H 7.969 7.827 0.142 RESID 61 (H): HA 4.407 4.109 0.298 RESID 61 (H): H 8.058 8.387 -0.329 RESID 62 (R): HA 4.031 4.011 0.020 RESID 62 (R): H 7.891 8.042 -0.151 RESID 63 (V): HA 3.898 3.713 0.185 RESID 63 (V): H 7.939 7.701 0.238 RESID 64 (T): HA 4.115 4.209 -0.094 RESID 64 (T): H 7.810 7.755 0.055 RESID 65 (L): HA 4.793 4.276 0.517 RESID 65 (L): H 7.814 7.225 0.589 RESID 66 (A): HA 4.156 3.816 0.340 RESID 66 (A): H 7.783 8.083 -0.300 RESID 67 (E): HA 4.253 3.872 0.381 RESID 67 (E): H 7.850 8.542 -0.692 N HA C CA CB H RESID 2 (Q): 9999.999 0.044 9999.999 9999.999 9999.999 0.636 RESID 3 (N): 9999.999 0.114 9999.999 9999.999 9999.999 -1.286 RESID 4 (H): 9999.999 -0.402 9999.999 9999.999 9999.999 0.095 RESID 5 (I): 9999.999 -0.439 9999.999 9999.999 9999.999 -0.690 RESID 6 (E): 9999.999 -0.423 9999.999 9999.999 9999.999 0.347 RESID 7 (Q): 9999.999 -0.405 9999.999 9999.999 9999.999 -0.848 RESID 8 (P): 9999.999 -0.392 9999.999 9999.999 9999.999 9999.999 RESID 9 (F): 9999.999 -0.027 9999.999 9999.999 9999.999 -0.381 RESID 10 (Y): 9999.999 0.098 9999.999 9999.999 9999.999 -0.887 RESID 11 (L): 9999.999 0.308 9999.999 9999.999 9999.999 -0.634 RESID 12 (M): 9999.999 -0.040 9999.999 9999.999 9999.999 -0.190 RESID 13 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.091 RESID 14 (R): 9999.999 -0.157 9999.999 9999.999 9999.999 0.928 RESID 15 (D): 9999.999 -0.152 9999.999 9999.999 9999.999 0.408 RESID 16 (K): 9999.999 0.020 9999.999 9999.999 9999.999 0.252 RESID 17 (A): 9999.999 -0.028 9999.999 9999.999 9999.999 -0.230 RESID 18 (L): 9999.999 -0.035 9999.999 9999.999 9999.999 -0.239 RESID 19 (A): 9999.999 -0.013 9999.999 9999.999 9999.999 -0.518 RESID 20 (V): 9999.999 -0.274 9999.999 9999.999 9999.999 0.164 RESID 21 (E): 9999.999 -0.164 9999.999 9999.999 9999.999 0.201 RESID 22 (Q): 9999.999 -0.077 9999.999 9999.999 9999.999 0.742 RESID 23 (F): 9999.999 -0.222 9999.999 9999.999 9999.999 0.191 RESID 24 (I): 9999.999 -0.149 9999.999 9999.999 9999.999 0.984 RESID 25 (S): 9999.999 -0.049 9999.999 9999.999 9999.999 0.304 RESID 26 (R): 9999.999 -0.193 9999.999 9999.999 9999.999 0.216 RESID 27 (F): 9999.999 -0.244 9999.999 9999.999 9999.999 -0.268 RESID 28 (N): 9999.999 -0.062 9999.999 9999.999 9999.999 0.075 RESID 29 (S): 9999.999 -0.125 9999.999 9999.999 9999.999 -0.277 RESID 30 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -1.110 RESID 31 (Y): 9999.999 -0.155 9999.999 9999.999 9999.999 -0.258 RESID 32 (I): 9999.999 -0.098 9999.999 9999.999 9999.999 0.424 RESID 33 (K): 9999.999 9999.999 9999.999 9999.999 9999.999 0.164 RESID 34 (A): 9999.999 0.039 9999.999 9999.999 9999.999 -0.112 RESID 35 (S): 9999.999 0.003 9999.999 9999.999 9999.999 0.266 RESID 36 (Q): 9999.999 -0.101 9999.999 9999.999 9999.999 0.428 RESID 37 (E): 9999.999 -0.122 9999.999 9999.999 9999.999 0.132 RESID 38 (L): 9999.999 0.054 9999.999 9999.999 9999.999 9999.999 RESID 39 (V): 9999.999 -0.012 9999.999 9999.999 9999.999 0.275 RESID 40 (S): 9999.999 -0.216 9999.999 9999.999 9999.999 0.464 RESID 41 (Y): 9999.999 -0.053 9999.999 9999.999 9999.999 0.454 RESID 42 (T): 9999.999 -0.471 9999.999 9999.999 9999.999 0.099 RESID 43 (I): 9999.999 -0.215 9999.999 9999.999 9999.999 0.535 RESID 44 (K): 9999.999 -0.493 9999.999 9999.999 9999.999 0.349 RESID 45 (L): 9999.999 -0.648 9999.999 9999.999 9999.999 0.167 RESID 46 (S): 9999.999 -0.582 9999.999 9999.999 9999.999 -0.938 RESID 47 (H): 9999.999 0.429 9999.999 9999.999 9999.999 -1.069 RESID 48 (D): 9999.999 -0.074 9999.999 9999.999 9999.999 0.002 RESID 49 (P): 9999.999 -0.011 9999.999 9999.999 9999.999 9999.999 RESID 50 (I): 9999.999 -0.074 9999.999 9999.999 9999.999 0.332 RESID 51 (E): 9999.999 -0.210 9999.999 9999.999 9999.999 -0.323 RESID 52 (Y): 9999.999 -0.132 9999.999 9999.999 9999.999 0.102 RESID 53 (L): 9999.999 -0.089 9999.999 9999.999 9999.999 -0.851 RESID 54 (L): 9999.999 -0.207 9999.999 9999.999 9999.999 0.747 RESID 55 (E): 9999.999 -0.079 9999.999 9999.999 9999.999 -0.044 RESID 56 (Q): 9999.999 -0.059 9999.999 9999.999 9999.999 0.753 RESID 57 (I): 9999.999 -0.266 9999.999 9999.999 9999.999 0.384 RESID 58 (Q): 9999.999 -0.138 9999.999 9999.999 9999.999 0.064 RESID 59 (N): 9999.999 -0.102 9999.999 9999.999 9999.999 0.379 RESID 60 (L): 9999.999 -0.121 9999.999 9999.999 9999.999 0.142 RESID 61 (H): 9999.999 0.298 9999.999 9999.999 9999.999 -0.329 RESID 62 (R): 9999.999 0.020 9999.999 9999.999 9999.999 -0.151 RESID 63 (V): 9999.999 0.185 9999.999 9999.999 9999.999 0.238 RESID 64 (T): 9999.999 -0.094 9999.999 9999.999 9999.999 0.055 RESID 65 (L): 9999.999 0.517 9999.999 9999.999 9999.999 0.589 RESID 66 (A): 9999.999 0.340 9999.999 9999.999 9999.999 -0.300 RESID 67 (E): 9999.999 0.381 9999.999 9999.999 9999.999 -0.692 RMS(OBS, PRED) for N (n=0): -0 ppm Std.dev. of prediction error for HA: 0.221539 ppm Average of prediction error for HA: 0.0934192 (> 3*0.221539/sqrt(n) ) RMS(OBS, PRED) for HA (n=67): 0.240705 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=0): -0 ppm RMS(OBS, PRED) for CB (n=0): -0 ppm RMS(OBS, PRED) for H (n=63): 0.514264 ppm ############################################################################ For conformer 6: Atom Original SPARTA Difference RESID 2 (Q): HA 4.169 4.740 -0.571 RESID 2 (Q): H 8.694 7.732 0.962 RESID 3 (N): HA 4.508 5.070 -0.562 RESID 3 (N): H 8.158 8.635 -0.477 RESID 4 (H): HA 4.589 4.488 0.101 RESID 4 (H): H 8.020 7.762 0.258 RESID 5 (I): HA 4.017 4.528 -0.511 RESID 5 (I): H 7.956 8.918 -0.962 RESID 6 (E): HA 4.255 4.414 -0.159 RESID 6 (E): H 8.174 7.537 0.637 RESID 7 (Q): HA 4.470 3.886 0.584 RESID 7 (Q): H 8.009 8.890 -0.881 RESID 8 (P): HA 4.213 4.562 -0.349 RESID 9 (F): HA 4.342 4.419 -0.077 RESID 9 (F): H 7.898 8.166 -0.268 RESID 10 (Y): HA 4.281 4.160 0.121 RESID 10 (Y): H 7.523 8.480 -0.957 RESID 11 (L): HA 4.082 3.921 0.161 RESID 11 (L): H 7.665 8.397 -0.732 RESID 12 (M): HA 4.210 4.576 -0.366 RESID 12 (M): H 7.823 7.876 -0.053 RESID 13 (G): H 8.055 7.858 0.197 RESID 14 (R): HA 3.986 4.449 -0.463 RESID 14 (R): H 8.081 8.197 -0.116 RESID 15 (D): HA 4.344 4.382 -0.038 RESID 15 (D): H 8.291 8.162 0.129 RESID 16 (K): HA 3.986 3.908 0.078 RESID 16 (K): H 7.935 8.084 -0.149 RESID 17 (A): HA 4.001 4.068 -0.067 RESID 17 (A): H 7.923 7.491 0.432 RESID 18 (L): HA 4.006 4.060 -0.054 RESID 18 (L): H 7.977 8.232 -0.255 RESID 19 (A): HA 4.080 3.872 0.208 RESID 19 (A): H 7.765 8.351 -0.586 RESID 20 (V): HA 3.685 3.580 0.105 RESID 20 (V): H 8.080 7.404 0.676 RESID 21 (E): HA 3.940 4.078 -0.138 RESID 21 (E): H 8.171 8.036 0.135 RESID 22 (Q): HA 3.946 4.117 -0.171 RESID 22 (Q): H 8.428 7.883 0.545 RESID 23 (F): HA 4.149 4.360 -0.211 RESID 23 (F): H 8.120 7.814 0.306 RESID 24 (I): HA 3.588 3.723 -0.135 RESID 24 (I): H 8.597 7.682 0.915 RESID 25 (S): HA 4.189 4.234 -0.045 RESID 25 (S): H 8.128 7.871 0.257 RESID 26 (R): HA 3.959 4.384 -0.425 RESID 26 (R): H 7.870 7.294 0.576 RESID 27 (F): HA 4.083 4.377 -0.294 RESID 27 (F): H 8.228 8.100 0.128 RESID 28 (N): HA 4.482 4.840 -0.358 RESID 28 (N): H 8.381 8.003 0.378 RESID 29 (S): HA 4.123 4.708 -0.585 RESID 29 (S): H 8.150 8.650 -0.500 RESID 30 (G): H 8.121 8.362 -0.241 RESID 31 (Y): HA 4.092 4.149 -0.057 RESID 31 (Y): H 8.032 8.099 -0.067 RESID 32 (I): HA 3.578 3.727 -0.149 RESID 32 (I): H 8.076 7.640 0.436 RESID 33 (K): H 7.933 8.028 -0.095 RESID 34 (A): HA 4.006 4.146 -0.140 RESID 34 (A): H 8.072 8.412 -0.340 RESID 35 (S): HA 3.989 4.088 -0.099 RESID 35 (S): H 8.012 7.966 0.046 RESID 36 (Q): HA 3.922 3.986 -0.064 RESID 36 (Q): H 8.102 8.060 0.042 RESID 37 (E): HA 3.985 4.037 -0.052 RESID 37 (E): H 8.133 7.958 0.175 RESID 38 (L): HA 4.163 4.142 0.021 RESID 39 (V): HA 3.654 3.643 0.011 RESID 39 (V): H 8.130 8.287 -0.157 RESID 40 (S): HA 4.029 4.220 -0.191 RESID 40 (S): H 8.049 7.582 0.467 RESID 41 (Y): HA 4.170 4.153 0.017 RESID 41 (Y): H 8.252 7.570 0.682 RESID 42 (T): HA 3.721 4.258 -0.537 RESID 42 (T): H 8.107 7.489 0.618 RESID 43 (I): HA 3.656 3.810 -0.154 RESID 43 (I): H 8.212 8.200 0.012 RESID 44 (K): HA 3.934 4.335 -0.401 RESID 44 (K): H 7.872 7.273 0.599 RESID 45 (L): HA 3.966 4.472 -0.506 RESID 45 (L): H 7.969 8.511 -0.542 RESID 46 (S): HA 4.135 4.669 -0.534 RESID 46 (S): H 7.643 7.792 -0.149 RESID 47 (H): HA 4.568 4.691 -0.123 RESID 47 (H): H 7.783 8.365 -0.582 RESID 48 (D): HA 4.877 4.482 0.395 RESID 48 (D): H 7.980 7.561 0.419 RESID 49 (P): HA 4.321 4.344 -0.023 RESID 50 (I): HA 3.841 3.872 -0.031 RESID 50 (I): H 7.861 7.442 0.419 RESID 51 (E): HA 3.910 4.188 -0.278 RESID 51 (E): H 7.752 7.900 -0.148 RESID 52 (Y): HA 4.076 4.338 -0.262 RESID 52 (Y): H 7.831 7.473 0.358 RESID 53 (L): HA 3.977 4.256 -0.279 RESID 53 (L): H 7.788 8.120 -0.332 RESID 54 (L): HA 3.900 3.966 -0.066 RESID 54 (L): H 8.240 8.156 0.084 RESID 55 (E): HA 3.895 3.971 -0.076 RESID 55 (E): H 8.080 8.064 0.016 RESID 56 (Q): HA 3.959 4.105 -0.146 RESID 56 (Q): H 7.946 7.841 0.105 RESID 57 (I): HA 3.590 4.029 -0.439 RESID 57 (I): H 8.153 7.630 0.523 RESID 58 (Q): HA 3.957 4.074 -0.117 RESID 58 (Q): H 8.087 7.895 0.192 RESID 59 (N): HA 4.405 4.563 -0.158 RESID 59 (N): H 8.140 7.670 0.470 RESID 60 (L): HA 4.048 4.189 -0.141 RESID 60 (L): H 7.969 7.857 0.112 RESID 61 (H): HA 4.407 4.094 0.313 RESID 61 (H): H 8.058 8.112 -0.054 RESID 62 (R): HA 4.031 4.045 -0.014 RESID 62 (R): H 7.891 8.353 -0.462 RESID 63 (V): HA 3.898 3.854 0.044 RESID 63 (V): H 7.939 7.454 0.485 RESID 64 (T): HA 4.115 4.151 -0.036 RESID 64 (T): H 7.810 7.824 -0.014 RESID 65 (L): HA 4.793 4.086 0.707 RESID 65 (L): H 7.814 7.421 0.393 RESID 66 (A): HA 4.156 4.605 -0.449 RESID 66 (A): H 7.783 7.632 0.151 RESID 67 (E): HA 4.253 4.026 0.227 RESID 67 (E): H 7.850 8.253 -0.403 N HA C CA CB H RESID 2 (Q): 9999.999 -0.571 9999.999 9999.999 9999.999 0.962 RESID 3 (N): 9999.999 -0.562 9999.999 9999.999 9999.999 -0.477 RESID 4 (H): 9999.999 0.101 9999.999 9999.999 9999.999 0.258 RESID 5 (I): 9999.999 -0.511 9999.999 9999.999 9999.999 -0.962 RESID 6 (E): 9999.999 -0.159 9999.999 9999.999 9999.999 0.637 RESID 7 (Q): 9999.999 0.584 9999.999 9999.999 9999.999 -0.881 RESID 8 (P): 9999.999 -0.349 9999.999 9999.999 9999.999 9999.999 RESID 9 (F): 9999.999 -0.077 9999.999 9999.999 9999.999 -0.268 RESID 10 (Y): 9999.999 0.121 9999.999 9999.999 9999.999 -0.957 RESID 11 (L): 9999.999 0.161 9999.999 9999.999 9999.999 -0.732 RESID 12 (M): 9999.999 -0.366 9999.999 9999.999 9999.999 -0.053 RESID 13 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 0.197 RESID 14 (R): 9999.999 -0.463 9999.999 9999.999 9999.999 -0.116 RESID 15 (D): 9999.999 -0.038 9999.999 9999.999 9999.999 0.129 RESID 16 (K): 9999.999 0.078 9999.999 9999.999 9999.999 -0.149 RESID 17 (A): 9999.999 -0.067 9999.999 9999.999 9999.999 0.432 RESID 18 (L): 9999.999 -0.054 9999.999 9999.999 9999.999 -0.255 RESID 19 (A): 9999.999 0.208 9999.999 9999.999 9999.999 -0.586 RESID 20 (V): 9999.999 0.105 9999.999 9999.999 9999.999 0.676 RESID 21 (E): 9999.999 -0.138 9999.999 9999.999 9999.999 0.135 RESID 22 (Q): 9999.999 -0.171 9999.999 9999.999 9999.999 0.545 RESID 23 (F): 9999.999 -0.211 9999.999 9999.999 9999.999 0.306 RESID 24 (I): 9999.999 -0.135 9999.999 9999.999 9999.999 0.915 RESID 25 (S): 9999.999 -0.045 9999.999 9999.999 9999.999 0.257 RESID 26 (R): 9999.999 -0.425 9999.999 9999.999 9999.999 0.576 RESID 27 (F): 9999.999 -0.294 9999.999 9999.999 9999.999 0.128 RESID 28 (N): 9999.999 -0.358 9999.999 9999.999 9999.999 0.378 RESID 29 (S): 9999.999 -0.585 9999.999 9999.999 9999.999 -0.500 RESID 30 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.241 RESID 31 (Y): 9999.999 -0.057 9999.999 9999.999 9999.999 -0.067 RESID 32 (I): 9999.999 -0.149 9999.999 9999.999 9999.999 0.436 RESID 33 (K): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.095 RESID 34 (A): 9999.999 -0.140 9999.999 9999.999 9999.999 -0.340 RESID 35 (S): 9999.999 -0.099 9999.999 9999.999 9999.999 0.046 RESID 36 (Q): 9999.999 -0.064 9999.999 9999.999 9999.999 0.042 RESID 37 (E): 9999.999 -0.052 9999.999 9999.999 9999.999 0.175 RESID 38 (L): 9999.999 0.021 9999.999 9999.999 9999.999 9999.999 RESID 39 (V): 9999.999 0.011 9999.999 9999.999 9999.999 -0.157 RESID 40 (S): 9999.999 -0.191 9999.999 9999.999 9999.999 0.467 RESID 41 (Y): 9999.999 0.017 9999.999 9999.999 9999.999 0.682 RESID 42 (T): 9999.999 -0.537 9999.999 9999.999 9999.999 0.618 RESID 43 (I): 9999.999 -0.154 9999.999 9999.999 9999.999 0.012 RESID 44 (K): 9999.999 -0.401 9999.999 9999.999 9999.999 0.599 RESID 45 (L): 9999.999 -0.506 9999.999 9999.999 9999.999 -0.542 RESID 46 (S): 9999.999 -0.534 9999.999 9999.999 9999.999 -0.149 RESID 47 (H): 9999.999 -0.123 9999.999 9999.999 9999.999 -0.582 RESID 48 (D): 9999.999 0.395 9999.999 9999.999 9999.999 0.419 RESID 49 (P): 9999.999 -0.023 9999.999 9999.999 9999.999 9999.999 RESID 50 (I): 9999.999 -0.031 9999.999 9999.999 9999.999 0.419 RESID 51 (E): 9999.999 -0.278 9999.999 9999.999 9999.999 -0.148 RESID 52 (Y): 9999.999 -0.262 9999.999 9999.999 9999.999 0.358 RESID 53 (L): 9999.999 -0.279 9999.999 9999.999 9999.999 -0.332 RESID 54 (L): 9999.999 -0.066 9999.999 9999.999 9999.999 0.084 RESID 55 (E): 9999.999 -0.076 9999.999 9999.999 9999.999 0.016 RESID 56 (Q): 9999.999 -0.146 9999.999 9999.999 9999.999 0.105 RESID 57 (I): 9999.999 -0.439 9999.999 9999.999 9999.999 0.523 RESID 58 (Q): 9999.999 -0.117 9999.999 9999.999 9999.999 0.192 RESID 59 (N): 9999.999 -0.158 9999.999 9999.999 9999.999 0.470 RESID 60 (L): 9999.999 -0.141 9999.999 9999.999 9999.999 0.112 RESID 61 (H): 9999.999 0.313 9999.999 9999.999 9999.999 -0.054 RESID 62 (R): 9999.999 -0.014 9999.999 9999.999 9999.999 -0.462 RESID 63 (V): 9999.999 0.044 9999.999 9999.999 9999.999 0.485 RESID 64 (T): 9999.999 -0.036 9999.999 9999.999 9999.999 -0.014 RESID 65 (L): 9999.999 0.707 9999.999 9999.999 9999.999 0.393 RESID 66 (A): 9999.999 -0.449 9999.999 9999.999 9999.999 0.151 RESID 67 (E): 9999.999 0.227 9999.999 9999.999 9999.999 -0.403 RMS(OBS, PRED) for N (n=0): -0 ppm Std.dev. of prediction error for HA: 0.258113 ppm Average of prediction error for HA: 0.120769 (> 3*0.258113/sqrt(n) ) RMS(OBS, PRED) for HA (n=67): 0.285357 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=0): -0 ppm RMS(OBS, PRED) for CB (n=0): -0 ppm RMS(OBS, PRED) for H (n=63): 0.44954 ppm ############################################################################ For conformer 7: Atom Original SPARTA Difference RESID 2 (Q): HA 4.169 4.643 -0.474 RESID 2 (Q): H 8.694 8.313 0.381 RESID 3 (N): HA 4.508 5.006 -0.498 RESID 3 (N): H 8.158 8.750 -0.592 RESID 4 (H): HA 4.589 4.142 0.447 RESID 4 (H): H 8.020 8.781 -0.761 RESID 5 (I): HA 4.017 4.235 -0.218 RESID 5 (I): H 7.956 8.131 -0.175 RESID 6 (E): HA 4.255 4.575 -0.320 RESID 6 (E): H 8.174 7.663 0.511 RESID 7 (Q): HA 4.470 3.897 0.573 RESID 7 (Q): H 8.009 8.845 -0.836 RESID 8 (P): HA 4.213 4.862 -0.649 RESID 9 (F): HA 4.342 4.490 -0.148 RESID 9 (F): H 7.898 8.553 -0.655 RESID 10 (Y): HA 4.281 4.168 0.113 RESID 10 (Y): H 7.523 8.233 -0.710 RESID 11 (L): HA 4.082 4.199 -0.117 RESID 11 (L): H 7.665 7.755 -0.090 RESID 12 (M): HA 4.210 4.300 -0.090 RESID 12 (M): H 7.823 8.255 -0.432 RESID 13 (G): H 8.055 8.035 0.020 RESID 14 (R): HA 3.986 3.975 0.011 RESID 14 (R): H 8.081 8.462 -0.381 RESID 15 (D): HA 4.344 4.622 -0.278 RESID 15 (D): H 8.291 8.842 -0.551 RESID 16 (K): HA 3.986 3.970 0.016 RESID 16 (K): H 7.935 8.160 -0.225 RESID 17 (A): HA 4.001 4.095 -0.094 RESID 17 (A): H 7.923 7.826 0.097 RESID 18 (L): HA 4.006 4.108 -0.102 RESID 18 (L): H 7.977 8.042 -0.065 RESID 19 (A): HA 4.080 4.143 -0.063 RESID 19 (A): H 7.765 7.655 0.110 RESID 20 (V): HA 3.685 3.703 -0.018 RESID 20 (V): H 8.080 7.686 0.394 RESID 21 (E): HA 3.940 4.212 -0.272 RESID 21 (E): H 8.171 8.210 -0.039 RESID 22 (Q): HA 3.946 4.149 -0.203 RESID 22 (Q): H 8.428 7.935 0.493 RESID 23 (F): HA 4.149 4.468 -0.319 RESID 23 (F): H 8.120 7.784 0.336 RESID 24 (I): HA 3.588 3.995 -0.407 RESID 24 (I): H 8.597 7.537 1.060 RESID 25 (S): HA 4.189 4.213 -0.024 RESID 25 (S): H 8.128 7.760 0.368 RESID 26 (R): HA 3.959 4.322 -0.363 RESID 26 (R): H 7.870 7.818 0.052 RESID 27 (F): HA 4.083 4.304 -0.221 RESID 27 (F): H 8.228 7.526 0.702 RESID 28 (N): HA 4.482 4.514 -0.032 RESID 28 (N): H 8.381 8.627 -0.246 RESID 29 (S): HA 4.123 4.258 -0.135 RESID 29 (S): H 8.150 8.072 0.078 RESID 30 (G): H 8.121 9.313 -1.192 RESID 31 (Y): HA 4.092 4.246 -0.154 RESID 31 (Y): H 8.032 8.715 -0.683 RESID 32 (I): HA 3.578 3.870 -0.292 RESID 32 (I): H 8.076 7.542 0.534 RESID 33 (K): H 7.933 7.801 0.132 RESID 34 (A): HA 4.006 4.302 -0.296 RESID 34 (A): H 8.072 7.786 0.286 RESID 35 (S): HA 3.989 3.874 0.115 RESID 35 (S): H 8.012 7.405 0.607 RESID 36 (Q): HA 3.922 4.052 -0.130 RESID 36 (Q): H 8.102 7.738 0.364 RESID 37 (E): HA 3.985 4.153 -0.168 RESID 37 (E): H 8.133 7.831 0.302 RESID 38 (L): HA 4.163 4.271 -0.108 RESID 39 (V): HA 3.654 3.691 -0.037 RESID 39 (V): H 8.130 7.762 0.368 RESID 40 (S): HA 4.029 4.204 -0.175 RESID 40 (S): H 8.049 7.642 0.407 RESID 41 (Y): HA 4.170 4.418 -0.248 RESID 41 (Y): H 8.252 7.806 0.446 RESID 42 (T): HA 3.721 4.524 -0.803 RESID 42 (T): H 8.107 7.374 0.733 RESID 43 (I): HA 3.656 3.913 -0.257 RESID 43 (I): H 8.212 7.872 0.340 RESID 44 (K): HA 3.934 4.559 -0.625 RESID 44 (K): H 7.872 7.560 0.312 RESID 45 (L): HA 3.966 4.596 -0.630 RESID 45 (L): H 7.969 7.660 0.309 RESID 46 (S): HA 4.135 4.708 -0.573 RESID 46 (S): H 7.643 7.831 -0.188 RESID 47 (H): HA 4.568 4.036 0.532 RESID 47 (H): H 7.783 9.157 -1.374 RESID 48 (D): HA 4.877 4.452 0.425 RESID 48 (D): H 7.980 7.979 0.001 RESID 49 (P): HA 4.321 4.441 -0.120 RESID 50 (I): HA 3.841 3.878 -0.037 RESID 50 (I): H 7.861 7.554 0.307 RESID 51 (E): HA 3.910 4.220 -0.310 RESID 51 (E): H 7.752 7.748 0.004 RESID 52 (Y): HA 4.076 4.342 -0.266 RESID 52 (Y): H 7.831 7.539 0.292 RESID 53 (L): HA 3.977 4.141 -0.164 RESID 53 (L): H 7.788 8.493 -0.705 RESID 54 (L): HA 3.900 3.943 -0.043 RESID 54 (L): H 8.240 8.318 -0.078 RESID 55 (E): HA 3.895 4.010 -0.115 RESID 55 (E): H 8.080 8.106 -0.026 RESID 56 (Q): HA 3.959 4.141 -0.182 RESID 56 (Q): H 7.946 7.678 0.268 RESID 57 (I): HA 3.590 3.880 -0.290 RESID 57 (I): H 8.153 7.816 0.337 RESID 58 (Q): HA 3.957 4.114 -0.157 RESID 58 (Q): H 8.087 7.848 0.239 RESID 59 (N): HA 4.405 4.532 -0.127 RESID 59 (N): H 8.140 7.719 0.421 RESID 60 (L): HA 4.048 4.065 -0.017 RESID 60 (L): H 7.969 7.774 0.195 RESID 61 (H): HA 4.407 4.372 0.035 RESID 61 (H): H 8.058 7.642 0.416 RESID 62 (R): HA 4.031 4.061 -0.030 RESID 62 (R): H 7.891 8.240 -0.349 RESID 63 (V): HA 3.898 3.715 0.183 RESID 63 (V): H 7.939 7.786 0.153 RESID 64 (T): HA 4.115 4.022 0.093 RESID 64 (T): H 7.810 8.126 -0.316 RESID 65 (L): HA 4.793 4.065 0.728 RESID 65 (L): H 7.814 8.724 -0.910 RESID 66 (A): HA 4.156 4.728 -0.572 RESID 66 (A): H 7.783 8.578 -0.795 RESID 67 (E): HA 4.253 4.671 -0.418 RESID 67 (E): H 7.850 8.324 -0.474 N HA C CA CB H RESID 2 (Q): 9999.999 -0.474 9999.999 9999.999 9999.999 0.381 RESID 3 (N): 9999.999 -0.498 9999.999 9999.999 9999.999 -0.592 RESID 4 (H): 9999.999 0.447 9999.999 9999.999 9999.999 -0.761 RESID 5 (I): 9999.999 -0.218 9999.999 9999.999 9999.999 -0.175 RESID 6 (E): 9999.999 -0.320 9999.999 9999.999 9999.999 0.511 RESID 7 (Q): 9999.999 0.573 9999.999 9999.999 9999.999 -0.836 RESID 8 (P): 9999.999 -0.649 9999.999 9999.999 9999.999 9999.999 RESID 9 (F): 9999.999 -0.148 9999.999 9999.999 9999.999 -0.655 RESID 10 (Y): 9999.999 0.113 9999.999 9999.999 9999.999 -0.710 RESID 11 (L): 9999.999 -0.117 9999.999 9999.999 9999.999 -0.090 RESID 12 (M): 9999.999 -0.090 9999.999 9999.999 9999.999 -0.432 RESID 13 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 0.020 RESID 14 (R): 9999.999 0.011 9999.999 9999.999 9999.999 -0.381 RESID 15 (D): 9999.999 -0.278 9999.999 9999.999 9999.999 -0.551 RESID 16 (K): 9999.999 0.016 9999.999 9999.999 9999.999 -0.225 RESID 17 (A): 9999.999 -0.094 9999.999 9999.999 9999.999 0.097 RESID 18 (L): 9999.999 -0.102 9999.999 9999.999 9999.999 -0.065 RESID 19 (A): 9999.999 -0.063 9999.999 9999.999 9999.999 0.110 RESID 20 (V): 9999.999 -0.018 9999.999 9999.999 9999.999 0.394 RESID 21 (E): 9999.999 -0.272 9999.999 9999.999 9999.999 -0.039 RESID 22 (Q): 9999.999 -0.203 9999.999 9999.999 9999.999 0.493 RESID 23 (F): 9999.999 -0.319 9999.999 9999.999 9999.999 0.336 RESID 24 (I): 9999.999 -0.407 9999.999 9999.999 9999.999 1.060 RESID 25 (S): 9999.999 -0.024 9999.999 9999.999 9999.999 0.368 RESID 26 (R): 9999.999 -0.363 9999.999 9999.999 9999.999 0.052 RESID 27 (F): 9999.999 -0.221 9999.999 9999.999 9999.999 0.702 RESID 28 (N): 9999.999 -0.032 9999.999 9999.999 9999.999 -0.246 RESID 29 (S): 9999.999 -0.135 9999.999 9999.999 9999.999 0.078 RESID 30 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -1.192 RESID 31 (Y): 9999.999 -0.154 9999.999 9999.999 9999.999 -0.683 RESID 32 (I): 9999.999 -0.292 9999.999 9999.999 9999.999 0.534 RESID 33 (K): 9999.999 9999.999 9999.999 9999.999 9999.999 0.132 RESID 34 (A): 9999.999 -0.296 9999.999 9999.999 9999.999 0.286 RESID 35 (S): 9999.999 0.115 9999.999 9999.999 9999.999 0.607 RESID 36 (Q): 9999.999 -0.130 9999.999 9999.999 9999.999 0.364 RESID 37 (E): 9999.999 -0.168 9999.999 9999.999 9999.999 0.302 RESID 38 (L): 9999.999 -0.108 9999.999 9999.999 9999.999 9999.999 RESID 39 (V): 9999.999 -0.037 9999.999 9999.999 9999.999 0.368 RESID 40 (S): 9999.999 -0.175 9999.999 9999.999 9999.999 0.407 RESID 41 (Y): 9999.999 -0.248 9999.999 9999.999 9999.999 0.446 RESID 42 (T): 9999.999 -0.803 9999.999 9999.999 9999.999 0.733 RESID 43 (I): 9999.999 -0.257 9999.999 9999.999 9999.999 0.340 RESID 44 (K): 9999.999 -0.625 9999.999 9999.999 9999.999 0.312 RESID 45 (L): 9999.999 -0.630 9999.999 9999.999 9999.999 0.309 RESID 46 (S): 9999.999 -0.573 9999.999 9999.999 9999.999 -0.188 RESID 47 (H): 9999.999 0.532 9999.999 9999.999 9999.999 -1.374 RESID 48 (D): 9999.999 0.425 9999.999 9999.999 9999.999 0.001 RESID 49 (P): 9999.999 -0.120 9999.999 9999.999 9999.999 9999.999 RESID 50 (I): 9999.999 -0.037 9999.999 9999.999 9999.999 0.307 RESID 51 (E): 9999.999 -0.310 9999.999 9999.999 9999.999 0.004 RESID 52 (Y): 9999.999 -0.266 9999.999 9999.999 9999.999 0.292 RESID 53 (L): 9999.999 -0.164 9999.999 9999.999 9999.999 -0.705 RESID 54 (L): 9999.999 -0.043 9999.999 9999.999 9999.999 -0.078 RESID 55 (E): 9999.999 -0.115 9999.999 9999.999 9999.999 -0.026 RESID 56 (Q): 9999.999 -0.182 9999.999 9999.999 9999.999 0.268 RESID 57 (I): 9999.999 -0.290 9999.999 9999.999 9999.999 0.337 RESID 58 (Q): 9999.999 -0.157 9999.999 9999.999 9999.999 0.239 RESID 59 (N): 9999.999 -0.127 9999.999 9999.999 9999.999 0.421 RESID 60 (L): 9999.999 -0.017 9999.999 9999.999 9999.999 0.195 RESID 61 (H): 9999.999 0.035 9999.999 9999.999 9999.999 0.416 RESID 62 (R): 9999.999 -0.030 9999.999 9999.999 9999.999 -0.349 RESID 63 (V): 9999.999 0.183 9999.999 9999.999 9999.999 0.153 RESID 64 (T): 9999.999 0.093 9999.999 9999.999 9999.999 -0.316 RESID 65 (L): 9999.999 0.728 9999.999 9999.999 9999.999 -0.910 RESID 66 (A): 9999.999 -0.572 9999.999 9999.999 9999.999 -0.795 RESID 67 (E): 9999.999 -0.418 9999.999 9999.999 9999.999 -0.474 RMS(OBS, PRED) for N (n=0): -0 ppm Std.dev. of prediction error for HA: 0.290661 ppm Average of prediction error for HA: 0.126755 (> 3*0.290661/sqrt(n) ) RMS(OBS, PRED) for HA (n=67): 0.31748 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=0): -0 ppm RMS(OBS, PRED) for CB (n=0): -0 ppm RMS(OBS, PRED) for H (n=63): 0.498875 ppm ############################################################################ For conformer 8: Atom Original SPARTA Difference RESID 2 (Q): HA 4.169 4.759 -0.590 RESID 2 (Q): H 8.694 8.478 0.216 RESID 3 (N): HA 4.508 4.908 -0.400 RESID 3 (N): H 8.158 8.781 -0.623 RESID 4 (H): HA 4.589 4.174 0.415 RESID 4 (H): H 8.020 7.922 0.098 RESID 5 (I): HA 4.017 4.178 -0.161 RESID 5 (I): H 7.956 7.863 0.093 RESID 6 (E): HA 4.255 4.985 -0.730 RESID 6 (E): H 8.174 7.948 0.226 RESID 7 (Q): HA 4.470 4.914 -0.444 RESID 7 (Q): H 8.009 8.296 -0.287 RESID 8 (P): HA 4.213 4.581 -0.368 RESID 9 (F): HA 4.342 4.271 0.071 RESID 9 (F): H 7.898 8.016 -0.118 RESID 10 (Y): HA 4.281 4.024 0.257 RESID 10 (Y): H 7.523 8.208 -0.685 RESID 11 (L): HA 4.082 3.794 0.288 RESID 11 (L): H 7.665 8.334 -0.669 RESID 12 (M): HA 4.210 4.272 -0.062 RESID 12 (M): H 7.823 8.106 -0.283 RESID 13 (G): H 8.055 7.082 0.973 RESID 14 (R): HA 3.986 4.358 -0.372 RESID 14 (R): H 8.081 8.347 -0.266 RESID 15 (D): HA 4.344 4.133 0.211 RESID 15 (D): H 8.291 7.786 0.505 RESID 16 (K): HA 3.986 3.987 -0.001 RESID 16 (K): H 7.935 8.186 -0.251 RESID 17 (A): HA 4.001 4.033 -0.032 RESID 17 (A): H 7.923 8.207 -0.284 RESID 18 (L): HA 4.006 4.062 -0.056 RESID 18 (L): H 7.977 7.877 0.100 RESID 19 (A): HA 4.080 4.115 -0.035 RESID 19 (A): H 7.765 8.861 -1.096 RESID 20 (V): HA 3.685 3.951 -0.266 RESID 20 (V): H 8.080 7.442 0.638 RESID 21 (E): HA 3.940 4.256 -0.316 RESID 21 (E): H 8.171 8.058 0.113 RESID 22 (Q): HA 3.946 4.052 -0.106 RESID 22 (Q): H 8.428 7.977 0.451 RESID 23 (F): HA 4.149 4.463 -0.314 RESID 23 (F): H 8.120 7.705 0.415 RESID 24 (I): HA 3.588 3.905 -0.317 RESID 24 (I): H 8.597 7.625 0.972 RESID 25 (S): HA 4.189 4.250 -0.061 RESID 25 (S): H 8.128 8.021 0.107 RESID 26 (R): HA 3.959 4.344 -0.385 RESID 26 (R): H 7.870 7.315 0.555 RESID 27 (F): HA 4.083 4.266 -0.183 RESID 27 (F): H 8.228 8.099 0.129 RESID 28 (N): HA 4.482 4.515 -0.033 RESID 28 (N): H 8.381 8.471 -0.090 RESID 29 (S): HA 4.123 4.205 -0.082 RESID 29 (S): H 8.150 8.359 -0.209 RESID 30 (G): H 8.121 8.648 -0.527 RESID 31 (Y): HA 4.092 4.268 -0.176 RESID 31 (Y): H 8.032 8.580 -0.548 RESID 32 (I): HA 3.578 3.664 -0.086 RESID 32 (I): H 8.076 7.665 0.411 RESID 33 (K): H 7.933 7.602 0.331 RESID 34 (A): HA 4.006 4.191 -0.185 RESID 34 (A): H 8.072 7.458 0.614 RESID 35 (S): HA 3.989 3.864 0.125 RESID 35 (S): H 8.012 7.688 0.324 RESID 36 (Q): HA 3.922 3.973 -0.051 RESID 36 (Q): H 8.102 7.473 0.629 RESID 37 (E): HA 3.985 3.968 0.017 RESID 37 (E): H 8.133 8.013 0.120 RESID 38 (L): HA 4.163 4.030 0.133 RESID 39 (V): HA 3.654 3.710 -0.056 RESID 39 (V): H 8.130 7.901 0.229 RESID 40 (S): HA 4.029 4.263 -0.234 RESID 40 (S): H 8.049 7.638 0.411 RESID 41 (Y): HA 4.170 4.326 -0.156 RESID 41 (Y): H 8.252 7.937 0.315 RESID 42 (T): HA 3.721 4.420 -0.699 RESID 42 (T): H 8.107 7.742 0.365 RESID 43 (I): HA 3.656 3.985 -0.329 RESID 43 (I): H 8.212 7.827 0.385 RESID 44 (K): HA 3.934 4.455 -0.521 RESID 44 (K): H 7.872 7.135 0.737 RESID 45 (L): HA 3.966 4.207 -0.241 RESID 45 (L): H 7.969 7.962 0.007 RESID 46 (S): HA 4.135 4.677 -0.542 RESID 46 (S): H 7.643 8.020 -0.377 RESID 47 (H): HA 4.568 4.799 -0.231 RESID 47 (H): H 7.783 7.763 0.020 RESID 48 (D): HA 4.877 4.444 0.433 RESID 48 (D): H 7.980 7.588 0.392 RESID 49 (P): HA 4.321 4.427 -0.106 RESID 50 (I): HA 3.841 3.868 -0.027 RESID 50 (I): H 7.861 7.470 0.391 RESID 51 (E): HA 3.910 4.195 -0.285 RESID 51 (E): H 7.752 8.188 -0.436 RESID 52 (Y): HA 4.076 4.176 -0.100 RESID 52 (Y): H 7.831 7.890 -0.059 RESID 53 (L): HA 3.977 3.991 -0.014 RESID 53 (L): H 7.788 8.656 -0.868 RESID 54 (L): HA 3.900 3.876 0.024 RESID 54 (L): H 8.240 7.685 0.555 RESID 55 (E): HA 3.895 3.966 -0.071 RESID 55 (E): H 8.080 8.088 -0.008 RESID 56 (Q): HA 3.959 3.977 -0.018 RESID 56 (Q): H 7.946 7.539 0.407 RESID 57 (I): HA 3.590 3.839 -0.249 RESID 57 (I): H 8.153 8.472 -0.319 RESID 58 (Q): HA 3.957 4.146 -0.189 RESID 58 (Q): H 8.087 7.740 0.347 RESID 59 (N): HA 4.405 4.673 -0.268 RESID 59 (N): H 8.140 8.076 0.064 RESID 60 (L): HA 4.048 4.192 -0.144 RESID 60 (L): H 7.969 7.414 0.555 RESID 61 (H): HA 4.407 4.195 0.212 RESID 61 (H): H 8.058 7.893 0.165 RESID 62 (R): HA 4.031 4.098 -0.067 RESID 62 (R): H 7.891 7.902 -0.011 RESID 63 (V): HA 3.898 4.281 -0.383 RESID 63 (V): H 7.939 7.837 0.102 RESID 64 (T): HA 4.115 4.145 -0.030 RESID 64 (T): H 7.810 8.023 -0.213 RESID 65 (L): HA 4.793 4.175 0.618 RESID 65 (L): H 7.814 7.815 -0.001 RESID 66 (A): HA 4.156 4.436 -0.280 RESID 66 (A): H 7.783 7.614 0.169 RESID 67 (E): HA 4.253 3.872 0.381 RESID 67 (E): H 7.850 8.798 -0.948 N HA C CA CB H RESID 2 (Q): 9999.999 -0.590 9999.999 9999.999 9999.999 0.216 RESID 3 (N): 9999.999 -0.400 9999.999 9999.999 9999.999 -0.623 RESID 4 (H): 9999.999 0.415 9999.999 9999.999 9999.999 0.098 RESID 5 (I): 9999.999 -0.161 9999.999 9999.999 9999.999 0.093 RESID 6 (E): 9999.999 -0.730 9999.999 9999.999 9999.999 0.226 RESID 7 (Q): 9999.999 -0.444 9999.999 9999.999 9999.999 -0.287 RESID 8 (P): 9999.999 -0.368 9999.999 9999.999 9999.999 9999.999 RESID 9 (F): 9999.999 0.071 9999.999 9999.999 9999.999 -0.118 RESID 10 (Y): 9999.999 0.257 9999.999 9999.999 9999.999 -0.685 RESID 11 (L): 9999.999 0.288 9999.999 9999.999 9999.999 -0.669 RESID 12 (M): 9999.999 -0.062 9999.999 9999.999 9999.999 -0.283 RESID 13 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 0.973 RESID 14 (R): 9999.999 -0.372 9999.999 9999.999 9999.999 -0.266 RESID 15 (D): 9999.999 0.211 9999.999 9999.999 9999.999 0.505 RESID 16 (K): 9999.999 -0.001 9999.999 9999.999 9999.999 -0.251 RESID 17 (A): 9999.999 -0.032 9999.999 9999.999 9999.999 -0.284 RESID 18 (L): 9999.999 -0.056 9999.999 9999.999 9999.999 0.100 RESID 19 (A): 9999.999 -0.035 9999.999 9999.999 9999.999 -1.096 RESID 20 (V): 9999.999 -0.266 9999.999 9999.999 9999.999 0.638 RESID 21 (E): 9999.999 -0.316 9999.999 9999.999 9999.999 0.113 RESID 22 (Q): 9999.999 -0.106 9999.999 9999.999 9999.999 0.451 RESID 23 (F): 9999.999 -0.314 9999.999 9999.999 9999.999 0.415 RESID 24 (I): 9999.999 -0.317 9999.999 9999.999 9999.999 0.972 RESID 25 (S): 9999.999 -0.061 9999.999 9999.999 9999.999 0.107 RESID 26 (R): 9999.999 -0.385 9999.999 9999.999 9999.999 0.555 RESID 27 (F): 9999.999 -0.183 9999.999 9999.999 9999.999 0.129 RESID 28 (N): 9999.999 -0.033 9999.999 9999.999 9999.999 -0.090 RESID 29 (S): 9999.999 -0.082 9999.999 9999.999 9999.999 -0.209 RESID 30 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.527 RESID 31 (Y): 9999.999 -0.176 9999.999 9999.999 9999.999 -0.548 RESID 32 (I): 9999.999 -0.086 9999.999 9999.999 9999.999 0.411 RESID 33 (K): 9999.999 9999.999 9999.999 9999.999 9999.999 0.331 RESID 34 (A): 9999.999 -0.185 9999.999 9999.999 9999.999 0.614 RESID 35 (S): 9999.999 0.125 9999.999 9999.999 9999.999 0.324 RESID 36 (Q): 9999.999 -0.051 9999.999 9999.999 9999.999 0.629 RESID 37 (E): 9999.999 0.017 9999.999 9999.999 9999.999 0.120 RESID 38 (L): 9999.999 0.133 9999.999 9999.999 9999.999 9999.999 RESID 39 (V): 9999.999 -0.056 9999.999 9999.999 9999.999 0.229 RESID 40 (S): 9999.999 -0.234 9999.999 9999.999 9999.999 0.411 RESID 41 (Y): 9999.999 -0.156 9999.999 9999.999 9999.999 0.315 RESID 42 (T): 9999.999 -0.699 9999.999 9999.999 9999.999 0.365 RESID 43 (I): 9999.999 -0.329 9999.999 9999.999 9999.999 0.385 RESID 44 (K): 9999.999 -0.521 9999.999 9999.999 9999.999 0.737 RESID 45 (L): 9999.999 -0.241 9999.999 9999.999 9999.999 0.007 RESID 46 (S): 9999.999 -0.542 9999.999 9999.999 9999.999 -0.377 RESID 47 (H): 9999.999 -0.231 9999.999 9999.999 9999.999 0.020 RESID 48 (D): 9999.999 0.433 9999.999 9999.999 9999.999 0.392 RESID 49 (P): 9999.999 -0.106 9999.999 9999.999 9999.999 9999.999 RESID 50 (I): 9999.999 -0.027 9999.999 9999.999 9999.999 0.391 RESID 51 (E): 9999.999 -0.285 9999.999 9999.999 9999.999 -0.436 RESID 52 (Y): 9999.999 -0.100 9999.999 9999.999 9999.999 -0.059 RESID 53 (L): 9999.999 -0.014 9999.999 9999.999 9999.999 -0.868 RESID 54 (L): 9999.999 0.024 9999.999 9999.999 9999.999 0.555 RESID 55 (E): 9999.999 -0.071 9999.999 9999.999 9999.999 -0.008 RESID 56 (Q): 9999.999 -0.018 9999.999 9999.999 9999.999 0.407 RESID 57 (I): 9999.999 -0.249 9999.999 9999.999 9999.999 -0.319 RESID 58 (Q): 9999.999 -0.189 9999.999 9999.999 9999.999 0.347 RESID 59 (N): 9999.999 -0.268 9999.999 9999.999 9999.999 0.064 RESID 60 (L): 9999.999 -0.144 9999.999 9999.999 9999.999 0.555 RESID 61 (H): 9999.999 0.212 9999.999 9999.999 9999.999 0.165 RESID 62 (R): 9999.999 -0.067 9999.999 9999.999 9999.999 -0.011 RESID 63 (V): 9999.999 -0.383 9999.999 9999.999 9999.999 0.102 RESID 64 (T): 9999.999 -0.030 9999.999 9999.999 9999.999 -0.213 RESID 65 (L): 9999.999 0.618 9999.999 9999.999 9999.999 -0.001 RESID 66 (A): 9999.999 -0.280 9999.999 9999.999 9999.999 0.169 RESID 67 (E): 9999.999 0.381 9999.999 9999.999 9999.999 -0.948 RMS(OBS, PRED) for N (n=0): -0 ppm Std.dev. of prediction error for HA: 0.261647 ppm Average of prediction error for HA: 0.110387 (> 3*0.261647/sqrt(n) ) RMS(OBS, PRED) for HA (n=67): 0.284305 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=0): -0 ppm RMS(OBS, PRED) for CB (n=0): -0 ppm RMS(OBS, PRED) for H (n=63): 0.451928 ppm ############################################################################ For conformer 9: Atom Original SPARTA Difference RESID 2 (Q): HA 4.169 4.638 -0.469 RESID 2 (Q): H 8.694 7.685 1.009 RESID 3 (N): HA 4.508 4.493 0.015 RESID 3 (N): H 8.158 9.437 -1.279 RESID 4 (H): HA 4.589 4.083 0.506 RESID 4 (H): H 8.020 8.426 -0.406 RESID 5 (I): HA 4.017 3.649 0.368 RESID 5 (I): H 7.956 7.863 0.093 RESID 6 (E): HA 4.255 4.146 0.109 RESID 6 (E): H 8.174 8.447 -0.273 RESID 7 (Q): HA 4.470 3.932 0.538 RESID 7 (Q): H 8.009 8.977 -0.968 RESID 8 (P): HA 4.213 4.460 -0.247 RESID 9 (F): HA 4.342 4.488 -0.146 RESID 9 (F): H 7.898 8.070 -0.172 RESID 10 (Y): HA 4.281 4.143 0.138 RESID 10 (Y): H 7.523 8.370 -0.847 RESID 11 (L): HA 4.082 4.061 0.021 RESID 11 (L): H 7.665 8.441 -0.776 RESID 12 (M): HA 4.210 4.721 -0.511 RESID 12 (M): H 7.823 8.367 -0.544 RESID 13 (G): H 8.055 8.417 -0.362 RESID 14 (R): HA 3.986 4.467 -0.481 RESID 14 (R): H 8.081 7.280 0.801 RESID 15 (D): HA 4.344 4.448 -0.104 RESID 15 (D): H 8.291 8.135 0.156 RESID 16 (K): HA 3.986 3.994 -0.008 RESID 16 (K): H 7.935 8.233 -0.298 RESID 17 (A): HA 4.001 4.064 -0.063 RESID 17 (A): H 7.923 8.210 -0.287 RESID 18 (L): HA 4.006 4.075 -0.069 RESID 18 (L): H 7.977 8.072 -0.095 RESID 19 (A): HA 4.080 4.141 -0.061 RESID 19 (A): H 7.765 8.877 -1.112 RESID 20 (V): HA 3.685 4.016 -0.331 RESID 20 (V): H 8.080 7.434 0.646 RESID 21 (E): HA 3.940 4.127 -0.187 RESID 21 (E): H 8.171 8.148 0.023 RESID 22 (Q): HA 3.946 4.045 -0.099 RESID 22 (Q): H 8.428 7.917 0.511 RESID 23 (F): HA 4.149 4.488 -0.339 RESID 23 (F): H 8.120 7.825 0.295 RESID 24 (I): HA 3.588 3.709 -0.121 RESID 24 (I): H 8.597 7.664 0.933 RESID 25 (S): HA 4.189 4.253 -0.064 RESID 25 (S): H 8.128 7.692 0.436 RESID 26 (R): HA 3.959 4.270 -0.311 RESID 26 (R): H 7.870 7.783 0.087 RESID 27 (F): HA 4.083 4.439 -0.356 RESID 27 (F): H 8.228 7.650 0.578 RESID 28 (N): HA 4.482 4.558 -0.076 RESID 28 (N): H 8.381 8.016 0.365 RESID 29 (S): HA 4.123 4.264 -0.141 RESID 29 (S): H 8.150 8.496 -0.346 RESID 30 (G): H 8.121 8.455 -0.334 RESID 31 (Y): HA 4.092 4.073 0.019 RESID 31 (Y): H 8.032 7.911 0.121 RESID 32 (I): HA 3.578 3.809 -0.231 RESID 32 (I): H 8.076 7.668 0.408 RESID 33 (K): H 7.933 8.026 -0.093 RESID 34 (A): HA 4.006 4.199 -0.193 RESID 34 (A): H 8.072 7.339 0.733 RESID 35 (S): HA 3.989 3.727 0.262 RESID 35 (S): H 8.012 7.522 0.490 RESID 36 (Q): HA 3.922 4.050 -0.128 RESID 36 (Q): H 8.102 7.664 0.438 RESID 37 (E): HA 3.985 4.165 -0.180 RESID 37 (E): H 8.133 8.026 0.107 RESID 38 (L): HA 4.163 4.173 -0.010 RESID 39 (V): HA 3.654 3.721 -0.067 RESID 39 (V): H 8.130 7.666 0.464 RESID 40 (S): HA 4.029 4.224 -0.195 RESID 40 (S): H 8.049 7.656 0.393 RESID 41 (Y): HA 4.170 4.190 -0.020 RESID 41 (Y): H 8.252 7.256 0.996 RESID 42 (T): HA 3.721 4.539 -0.818 RESID 42 (T): H 8.107 7.911 0.196 RESID 43 (I): HA 3.656 3.986 -0.330 RESID 43 (I): H 8.212 7.859 0.353 RESID 44 (K): HA 3.934 4.612 -0.678 RESID 44 (K): H 7.872 7.605 0.267 RESID 45 (L): HA 3.966 4.093 -0.127 RESID 45 (L): H 7.969 7.346 0.623 RESID 46 (S): HA 4.135 4.156 -0.021 RESID 46 (S): H 7.643 8.497 -0.854 RESID 47 (H): HA 4.568 4.486 0.082 RESID 47 (H): H 7.783 8.104 -0.321 RESID 48 (D): HA 4.877 4.314 0.563 RESID 48 (D): H 7.980 7.431 0.549 RESID 49 (P): HA 4.321 4.230 0.091 RESID 50 (I): HA 3.841 3.880 -0.039 RESID 50 (I): H 7.861 7.402 0.459 RESID 51 (E): HA 3.910 4.199 -0.289 RESID 51 (E): H 7.752 7.759 -0.007 RESID 52 (Y): HA 4.076 4.410 -0.334 RESID 52 (Y): H 7.831 7.420 0.411 RESID 53 (L): HA 3.977 4.149 -0.172 RESID 53 (L): H 7.788 8.044 -0.256 RESID 54 (L): HA 3.900 4.006 -0.106 RESID 54 (L): H 8.240 7.913 0.327 RESID 55 (E): HA 3.895 4.011 -0.116 RESID 55 (E): H 8.080 8.204 -0.124 RESID 56 (Q): HA 3.959 4.119 -0.160 RESID 56 (Q): H 7.946 7.415 0.531 RESID 57 (I): HA 3.590 4.058 -0.468 RESID 57 (I): H 8.153 7.808 0.345 RESID 58 (Q): HA 3.957 4.081 -0.124 RESID 58 (Q): H 8.087 8.061 0.026 RESID 59 (N): HA 4.405 4.535 -0.130 RESID 59 (N): H 8.140 8.005 0.135 RESID 60 (L): HA 4.048 4.052 -0.004 RESID 60 (L): H 7.969 8.126 -0.157 RESID 61 (H): HA 4.407 4.345 0.062 RESID 61 (H): H 8.058 8.042 0.016 RESID 62 (R): HA 4.031 4.093 -0.062 RESID 62 (R): H 7.891 8.253 -0.362 RESID 63 (V): HA 3.898 3.786 0.112 RESID 63 (V): H 7.939 7.647 0.292 RESID 64 (T): HA 4.115 4.218 -0.103 RESID 64 (T): H 7.810 8.005 -0.195 RESID 65 (L): HA 4.793 4.118 0.675 RESID 65 (L): H 7.814 7.653 0.161 RESID 66 (A): HA 4.156 3.926 0.230 RESID 66 (A): H 7.783 7.973 -0.190 RESID 67 (E): HA 4.253 3.973 0.280 RESID 67 (E): H 7.850 8.549 -0.699 N HA C CA CB H RESID 2 (Q): 9999.999 -0.469 9999.999 9999.999 9999.999 1.009 RESID 3 (N): 9999.999 0.015 9999.999 9999.999 9999.999 -1.279 RESID 4 (H): 9999.999 0.506 9999.999 9999.999 9999.999 -0.406 RESID 5 (I): 9999.999 0.368 9999.999 9999.999 9999.999 0.093 RESID 6 (E): 9999.999 0.109 9999.999 9999.999 9999.999 -0.273 RESID 7 (Q): 9999.999 0.538 9999.999 9999.999 9999.999 -0.968 RESID 8 (P): 9999.999 -0.247 9999.999 9999.999 9999.999 9999.999 RESID 9 (F): 9999.999 -0.146 9999.999 9999.999 9999.999 -0.172 RESID 10 (Y): 9999.999 0.138 9999.999 9999.999 9999.999 -0.847 RESID 11 (L): 9999.999 0.021 9999.999 9999.999 9999.999 -0.776 RESID 12 (M): 9999.999 -0.511 9999.999 9999.999 9999.999 -0.544 RESID 13 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.362 RESID 14 (R): 9999.999 -0.481 9999.999 9999.999 9999.999 0.801 RESID 15 (D): 9999.999 -0.104 9999.999 9999.999 9999.999 0.156 RESID 16 (K): 9999.999 -0.008 9999.999 9999.999 9999.999 -0.298 RESID 17 (A): 9999.999 -0.063 9999.999 9999.999 9999.999 -0.287 RESID 18 (L): 9999.999 -0.069 9999.999 9999.999 9999.999 -0.095 RESID 19 (A): 9999.999 -0.061 9999.999 9999.999 9999.999 -1.112 RESID 20 (V): 9999.999 -0.331 9999.999 9999.999 9999.999 0.646 RESID 21 (E): 9999.999 -0.187 9999.999 9999.999 9999.999 0.023 RESID 22 (Q): 9999.999 -0.099 9999.999 9999.999 9999.999 0.511 RESID 23 (F): 9999.999 -0.339 9999.999 9999.999 9999.999 0.295 RESID 24 (I): 9999.999 -0.121 9999.999 9999.999 9999.999 0.933 RESID 25 (S): 9999.999 -0.064 9999.999 9999.999 9999.999 0.436 RESID 26 (R): 9999.999 -0.311 9999.999 9999.999 9999.999 0.087 RESID 27 (F): 9999.999 -0.356 9999.999 9999.999 9999.999 0.578 RESID 28 (N): 9999.999 -0.076 9999.999 9999.999 9999.999 0.365 RESID 29 (S): 9999.999 -0.141 9999.999 9999.999 9999.999 -0.346 RESID 30 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.334 RESID 31 (Y): 9999.999 0.019 9999.999 9999.999 9999.999 0.121 RESID 32 (I): 9999.999 -0.231 9999.999 9999.999 9999.999 0.408 RESID 33 (K): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.093 RESID 34 (A): 9999.999 -0.193 9999.999 9999.999 9999.999 0.733 RESID 35 (S): 9999.999 0.262 9999.999 9999.999 9999.999 0.490 RESID 36 (Q): 9999.999 -0.128 9999.999 9999.999 9999.999 0.438 RESID 37 (E): 9999.999 -0.180 9999.999 9999.999 9999.999 0.107 RESID 38 (L): 9999.999 -0.010 9999.999 9999.999 9999.999 9999.999 RESID 39 (V): 9999.999 -0.067 9999.999 9999.999 9999.999 0.464 RESID 40 (S): 9999.999 -0.195 9999.999 9999.999 9999.999 0.393 RESID 41 (Y): 9999.999 -0.020 9999.999 9999.999 9999.999 0.996 RESID 42 (T): 9999.999 -0.818 9999.999 9999.999 9999.999 0.196 RESID 43 (I): 9999.999 -0.330 9999.999 9999.999 9999.999 0.353 RESID 44 (K): 9999.999 -0.678 9999.999 9999.999 9999.999 0.267 RESID 45 (L): 9999.999 -0.127 9999.999 9999.999 9999.999 0.623 RESID 46 (S): 9999.999 -0.021 9999.999 9999.999 9999.999 -0.854 RESID 47 (H): 9999.999 0.082 9999.999 9999.999 9999.999 -0.321 RESID 48 (D): 9999.999 0.563 9999.999 9999.999 9999.999 0.549 RESID 49 (P): 9999.999 0.091 9999.999 9999.999 9999.999 9999.999 RESID 50 (I): 9999.999 -0.039 9999.999 9999.999 9999.999 0.459 RESID 51 (E): 9999.999 -0.289 9999.999 9999.999 9999.999 -0.007 RESID 52 (Y): 9999.999 -0.334 9999.999 9999.999 9999.999 0.411 RESID 53 (L): 9999.999 -0.172 9999.999 9999.999 9999.999 -0.256 RESID 54 (L): 9999.999 -0.106 9999.999 9999.999 9999.999 0.327 RESID 55 (E): 9999.999 -0.116 9999.999 9999.999 9999.999 -0.124 RESID 56 (Q): 9999.999 -0.160 9999.999 9999.999 9999.999 0.531 RESID 57 (I): 9999.999 -0.468 9999.999 9999.999 9999.999 0.345 RESID 58 (Q): 9999.999 -0.124 9999.999 9999.999 9999.999 0.026 RESID 59 (N): 9999.999 -0.130 9999.999 9999.999 9999.999 0.135 RESID 60 (L): 9999.999 -0.004 9999.999 9999.999 9999.999 -0.157 RESID 61 (H): 9999.999 0.062 9999.999 9999.999 9999.999 0.016 RESID 62 (R): 9999.999 -0.062 9999.999 9999.999 9999.999 -0.362 RESID 63 (V): 9999.999 0.112 9999.999 9999.999 9999.999 0.292 RESID 64 (T): 9999.999 -0.103 9999.999 9999.999 9999.999 -0.195 RESID 65 (L): 9999.999 0.675 9999.999 9999.999 9999.999 0.161 RESID 66 (A): 9999.999 0.230 9999.999 9999.999 9999.999 -0.190 RESID 67 (E): 9999.999 0.280 9999.999 9999.999 9999.999 -0.699 RMS(OBS, PRED) for N (n=0): -0 ppm RMS(OBS, PRED) for HA (n=67): 0.27694 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=0): -0 ppm RMS(OBS, PRED) for CB (n=0): -0 ppm RMS(OBS, PRED) for H (n=63): 0.513308 ppm ############################################################################ For conformer 10: Atom Original SPARTA Difference RESID 2 (Q): HA 4.169 3.965 0.204 RESID 2 (Q): H 8.694 8.079 0.615 RESID 3 (N): HA 4.508 4.892 -0.384 RESID 3 (N): H 8.158 7.981 0.177 RESID 4 (H): HA 4.589 4.497 0.092 RESID 4 (H): H 8.020 8.047 -0.027 RESID 5 (I): HA 4.017 4.487 -0.470 RESID 5 (I): H 7.956 8.944 -0.988 RESID 6 (E): HA 4.255 4.864 -0.609 RESID 6 (E): H 8.174 7.709 0.465 RESID 7 (Q): HA 4.470 4.935 -0.465 RESID 7 (Q): H 8.009 8.505 -0.496 RESID 8 (P): HA 4.213 4.581 -0.368 RESID 9 (F): HA 4.342 4.278 0.064 RESID 9 (F): H 7.898 8.014 -0.116 RESID 10 (Y): HA 4.281 4.227 0.054 RESID 10 (Y): H 7.523 8.290 -0.767 RESID 11 (L): HA 4.082 4.078 0.004 RESID 11 (L): H 7.665 7.771 -0.106 RESID 12 (M): HA 4.210 4.100 0.110 RESID 12 (M): H 7.823 7.594 0.229 RESID 13 (G): H 8.055 8.029 0.026 RESID 14 (R): HA 3.986 4.481 -0.495 RESID 14 (R): H 8.081 7.689 0.392 RESID 15 (D): HA 4.344 4.675 -0.331 RESID 15 (D): H 8.291 8.127 0.164 RESID 16 (K): HA 3.986 3.950 0.036 RESID 16 (K): H 7.935 7.773 0.162 RESID 17 (A): HA 4.001 4.049 -0.048 RESID 17 (A): H 7.923 8.188 -0.265 RESID 18 (L): HA 4.006 4.047 -0.041 RESID 18 (L): H 7.977 7.994 -0.017 RESID 19 (A): HA 4.080 4.074 0.006 RESID 19 (A): H 7.765 8.823 -1.058 RESID 20 (V): HA 3.685 3.997 -0.312 RESID 20 (V): H 8.080 7.507 0.573 RESID 21 (E): HA 3.940 4.210 -0.270 RESID 21 (E): H 8.171 8.078 0.093 RESID 22 (Q): HA 3.946 4.081 -0.135 RESID 22 (Q): H 8.428 7.996 0.432 RESID 23 (F): HA 4.149 4.431 -0.282 RESID 23 (F): H 8.120 7.507 0.613 RESID 24 (I): HA 3.588 3.918 -0.330 RESID 24 (I): H 8.597 8.005 0.592 RESID 25 (S): HA 4.189 4.190 -0.001 RESID 25 (S): H 8.128 8.007 0.121 RESID 26 (R): HA 3.959 4.418 -0.459 RESID 26 (R): H 7.870 7.815 0.055 RESID 27 (F): HA 4.083 4.414 -0.331 RESID 27 (F): H 8.228 8.064 0.164 RESID 28 (N): HA 4.482 4.496 -0.014 RESID 28 (N): H 8.381 8.301 0.080 RESID 29 (S): HA 4.123 4.222 -0.099 RESID 29 (S): H 8.150 8.241 -0.091 RESID 30 (G): H 8.121 9.412 -1.291 RESID 31 (Y): HA 4.092 4.168 -0.076 RESID 31 (Y): H 8.032 8.780 -0.748 RESID 32 (I): HA 3.578 3.876 -0.298 RESID 32 (I): H 8.076 7.676 0.400 RESID 33 (K): H 7.933 7.956 -0.023 RESID 34 (A): HA 4.006 4.204 -0.198 RESID 34 (A): H 8.072 7.667 0.405 RESID 35 (S): HA 3.989 3.843 0.146 RESID 35 (S): H 8.012 7.798 0.214 RESID 36 (Q): HA 3.922 3.970 -0.048 RESID 36 (Q): H 8.102 7.850 0.252 RESID 37 (E): HA 3.985 4.052 -0.067 RESID 37 (E): H 8.133 8.098 0.035 RESID 38 (L): HA 4.163 4.104 0.059 RESID 39 (V): HA 3.654 3.666 -0.012 RESID 39 (V): H 8.130 8.047 0.083 RESID 40 (S): HA 4.029 4.224 -0.195 RESID 40 (S): H 8.049 8.048 0.001 RESID 41 (Y): HA 4.170 4.204 -0.034 RESID 41 (Y): H 8.252 7.762 0.490 RESID 42 (T): HA 3.721 4.418 -0.697 RESID 42 (T): H 8.107 7.574 0.533 RESID 43 (I): HA 3.656 3.733 -0.077 RESID 43 (I): H 8.212 7.847 0.365 RESID 44 (K): HA 3.934 4.300 -0.366 RESID 44 (K): H 7.872 7.474 0.398 RESID 45 (L): HA 3.966 4.765 -0.799 RESID 45 (L): H 7.969 8.389 -0.420 RESID 46 (S): HA 4.135 4.970 -0.835 RESID 46 (S): H 7.643 8.612 -0.969 RESID 47 (H): HA 4.568 4.723 -0.155 RESID 47 (H): H 7.783 8.872 -1.089 RESID 48 (D): HA 4.877 4.989 -0.112 RESID 48 (D): H 7.980 7.900 0.080 RESID 49 (P): HA 4.321 4.374 -0.053 RESID 50 (I): HA 3.841 3.902 -0.061 RESID 50 (I): H 7.861 7.562 0.299 RESID 51 (E): HA 3.910 4.115 -0.205 RESID 51 (E): H 7.752 8.006 -0.254 RESID 52 (Y): HA 4.076 4.233 -0.157 RESID 52 (Y): H 7.831 7.739 0.092 RESID 53 (L): HA 3.977 4.095 -0.118 RESID 53 (L): H 7.788 8.504 -0.716 RESID 54 (L): HA 3.900 4.034 -0.134 RESID 54 (L): H 8.240 8.007 0.233 RESID 55 (E): HA 3.895 4.033 -0.138 RESID 55 (E): H 8.080 8.015 0.065 RESID 56 (Q): HA 3.959 3.997 -0.038 RESID 56 (Q): H 7.946 7.240 0.706 RESID 57 (I): HA 3.590 3.959 -0.369 RESID 57 (I): H 8.153 7.456 0.697 RESID 58 (Q): HA 3.957 4.056 -0.099 RESID 58 (Q): H 8.087 7.772 0.315 RESID 59 (N): HA 4.405 4.563 -0.158 RESID 59 (N): H 8.140 7.557 0.583 RESID 60 (L): HA 4.048 4.091 -0.043 RESID 60 (L): H 7.969 8.160 -0.191 RESID 61 (H): HA 4.407 4.205 0.202 RESID 61 (H): H 8.058 8.312 -0.254 RESID 62 (R): HA 4.031 4.066 -0.035 RESID 62 (R): H 7.891 8.249 -0.358 RESID 63 (V): HA 3.898 3.670 0.228 RESID 63 (V): H 7.939 7.584 0.355 RESID 64 (T): HA 4.115 4.046 0.069 RESID 64 (T): H 7.810 8.017 -0.207 RESID 65 (L): HA 4.793 4.188 0.605 RESID 65 (L): H 7.814 7.196 0.618 RESID 66 (A): HA 4.156 4.530 -0.374 RESID 66 (A): H 7.783 7.233 0.550 RESID 67 (E): HA 4.253 4.582 -0.329 RESID 67 (E): H 7.850 8.828 -0.978 N HA C CA CB H RESID 2 (Q): 9999.999 0.204 9999.999 9999.999 9999.999 0.615 RESID 3 (N): 9999.999 -0.384 9999.999 9999.999 9999.999 0.177 RESID 4 (H): 9999.999 0.092 9999.999 9999.999 9999.999 -0.027 RESID 5 (I): 9999.999 -0.470 9999.999 9999.999 9999.999 -0.988 RESID 6 (E): 9999.999 -0.609 9999.999 9999.999 9999.999 0.465 RESID 7 (Q): 9999.999 -0.465 9999.999 9999.999 9999.999 -0.496 RESID 8 (P): 9999.999 -0.368 9999.999 9999.999 9999.999 9999.999 RESID 9 (F): 9999.999 0.064 9999.999 9999.999 9999.999 -0.116 RESID 10 (Y): 9999.999 0.054 9999.999 9999.999 9999.999 -0.767 RESID 11 (L): 9999.999 0.004 9999.999 9999.999 9999.999 -0.106 RESID 12 (M): 9999.999 0.110 9999.999 9999.999 9999.999 0.229 RESID 13 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 0.026 RESID 14 (R): 9999.999 -0.495 9999.999 9999.999 9999.999 0.392 RESID 15 (D): 9999.999 -0.331 9999.999 9999.999 9999.999 0.164 RESID 16 (K): 9999.999 0.036 9999.999 9999.999 9999.999 0.162 RESID 17 (A): 9999.999 -0.048 9999.999 9999.999 9999.999 -0.265 RESID 18 (L): 9999.999 -0.041 9999.999 9999.999 9999.999 -0.017 RESID 19 (A): 9999.999 0.006 9999.999 9999.999 9999.999 -1.058 RESID 20 (V): 9999.999 -0.312 9999.999 9999.999 9999.999 0.573 RESID 21 (E): 9999.999 -0.270 9999.999 9999.999 9999.999 0.093 RESID 22 (Q): 9999.999 -0.135 9999.999 9999.999 9999.999 0.432 RESID 23 (F): 9999.999 -0.282 9999.999 9999.999 9999.999 0.613 RESID 24 (I): 9999.999 -0.330 9999.999 9999.999 9999.999 0.592 RESID 25 (S): 9999.999 -0.001 9999.999 9999.999 9999.999 0.121 RESID 26 (R): 9999.999 -0.459 9999.999 9999.999 9999.999 0.055 RESID 27 (F): 9999.999 -0.331 9999.999 9999.999 9999.999 0.164 RESID 28 (N): 9999.999 -0.014 9999.999 9999.999 9999.999 0.080 RESID 29 (S): 9999.999 -0.099 9999.999 9999.999 9999.999 -0.091 RESID 30 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 -1.291 RESID 31 (Y): 9999.999 -0.076 9999.999 9999.999 9999.999 -0.748 RESID 32 (I): 9999.999 -0.298 9999.999 9999.999 9999.999 0.400 RESID 33 (K): 9999.999 9999.999 9999.999 9999.999 9999.999 -0.023 RESID 34 (A): 9999.999 -0.198 9999.999 9999.999 9999.999 0.405 RESID 35 (S): 9999.999 0.146 9999.999 9999.999 9999.999 0.214 RESID 36 (Q): 9999.999 -0.048 9999.999 9999.999 9999.999 0.252 RESID 37 (E): 9999.999 -0.067 9999.999 9999.999 9999.999 0.035 RESID 38 (L): 9999.999 0.059 9999.999 9999.999 9999.999 9999.999 RESID 39 (V): 9999.999 -0.012 9999.999 9999.999 9999.999 0.083 RESID 40 (S): 9999.999 -0.195 9999.999 9999.999 9999.999 0.001 RESID 41 (Y): 9999.999 -0.034 9999.999 9999.999 9999.999 0.490 RESID 42 (T): 9999.999 -0.697 9999.999 9999.999 9999.999 0.533 RESID 43 (I): 9999.999 -0.077 9999.999 9999.999 9999.999 0.365 RESID 44 (K): 9999.999 -0.366 9999.999 9999.999 9999.999 0.398 RESID 45 (L): 9999.999 -0.799 9999.999 9999.999 9999.999 -0.420 RESID 46 (S): 9999.999 -0.835 9999.999 9999.999 9999.999 -0.969 RESID 47 (H): 9999.999 -0.155 9999.999 9999.999 9999.999 -1.089 RESID 48 (D): 9999.999 -0.112 9999.999 9999.999 9999.999 0.080 RESID 49 (P): 9999.999 -0.053 9999.999 9999.999 9999.999 9999.999 RESID 50 (I): 9999.999 -0.061 9999.999 9999.999 9999.999 0.299 RESID 51 (E): 9999.999 -0.205 9999.999 9999.999 9999.999 -0.254 RESID 52 (Y): 9999.999 -0.157 9999.999 9999.999 9999.999 0.092 RESID 53 (L): 9999.999 -0.118 9999.999 9999.999 9999.999 -0.716 RESID 54 (L): 9999.999 -0.134 9999.999 9999.999 9999.999 0.233 RESID 55 (E): 9999.999 -0.138 9999.999 9999.999 9999.999 0.065 RESID 56 (Q): 9999.999 -0.038 9999.999 9999.999 9999.999 0.706 RESID 57 (I): 9999.999 -0.369 9999.999 9999.999 9999.999 0.697 RESID 58 (Q): 9999.999 -0.099 9999.999 9999.999 9999.999 0.315 RESID 59 (N): 9999.999 -0.158 9999.999 9999.999 9999.999 0.583 RESID 60 (L): 9999.999 -0.043 9999.999 9999.999 9999.999 -0.191 RESID 61 (H): 9999.999 0.202 9999.999 9999.999 9999.999 -0.254 RESID 62 (R): 9999.999 -0.035 9999.999 9999.999 9999.999 -0.358 RESID 63 (V): 9999.999 0.228 9999.999 9999.999 9999.999 0.355 RESID 64 (T): 9999.999 0.069 9999.999 9999.999 9999.999 -0.207 RESID 65 (L): 9999.999 0.605 9999.999 9999.999 9999.999 0.618 RESID 66 (A): 9999.999 -0.374 9999.999 9999.999 9999.999 0.550 RESID 67 (E): 9999.999 -0.329 9999.999 9999.999 9999.999 -0.978 RMS(OBS, PRED) for N (n=0): -0 ppm Std.dev. of prediction error for HA: 0.245353 ppm Average of prediction error for HA: 0.149853 (> 3*0.245353/sqrt(n) ) RMS(OBS, PRED) for HA (n=67): 0.288088 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=0): -0 ppm RMS(OBS, PRED) for CB (n=0): -0 ppm RMS(OBS, PRED) for H (n=63): 0.495301 ppm