For BMRB entry 19700: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 121.401 7.087 RESID 101 (L): HA 4.722 4.722 4.886 -0.164 RESID 101 (L): H 8.706 8.706 8.337 0.369 RESID 102 (T): N 117.086 117.086 118.521 -1.435 RESID 102 (T): HA 5.198 5.198 4.878 0.320 RESID 102 (T): H 7.729 7.729 8.234 -0.505 RESID 103 (C): N 119.021 119.021 124.808 -5.787 RESID 103 (C): HA 5.128 5.128 4.810 0.318 RESID 103 (C): H 8.514 8.514 9.188 -0.674 RESID 104 (L): N 123.028 123.028 121.959 1.069 RESID 104 (L): HA 4.811 4.811 4.545 0.266 RESID 104 (L): H 9.147 9.147 8.381 0.766 RESID 105 (N): N 119.029 119.029 117.832 1.197 RESID 105 (N): HA 4.806 4.806 5.093 -0.287 RESID 105 (N): H 8.611 8.611 8.662 -0.051 RESID 106 (C): N 117.427 117.427 116.473 0.954 RESID 106 (C): HA 5.227 5.227 4.998 0.229 RESID 106 (C): H 7.210 7.210 7.985 -0.775 RESID 107 (P): HA 5.064 5.064 4.843 0.221 RESID 108 (E): N 119.996 119.996 117.884 2.112 RESID 108 (E): HA 4.576 4.576 4.411 0.165 RESID 108 (E): H 7.777 7.777 8.072 -0.295 RESID 109 (M): N 121.587 121.587 122.587 -1.000 RESID 109 (M): HA 3.879 3.879 4.280 -0.401 RESID 109 (M): H 8.954 8.954 9.049 -0.095 RESID 110 (F): N 114.224 114.224 118.058 -3.834 RESID 110 (F): HA 4.947 4.947 4.630 0.317 RESID 110 (F): H 7.943 7.943 8.245 -0.302 RESID 111 (C): N 117.718 117.718 117.794 -0.076 RESID 111 (C): HA 4.853 4.853 4.959 -0.106 RESID 111 (C): H 8.141 8.141 7.910 0.231 RESID 112 (G): N 106.232 106.232 106.380 -0.148 RESID 112 (G): H 8.738 8.738 8.493 0.245 RESID 113 (K): N 123.354 123.354 123.685 -0.331 RESID 113 (K): HA 4.391 4.391 4.657 -0.266 RESID 113 (K): H 7.064 7.064 7.735 -0.671 RESID 114 (F): N 117.507 117.507 120.725 -3.218 RESID 114 (F): HA 5.344 5.344 5.113 0.231 RESID 114 (F): H 7.823 7.823 8.094 -0.271 RESID 115 (Q): N 117.426 117.426 117.907 -0.481 RESID 115 (Q): HA 4.788 4.788 4.633 0.155 RESID 115 (Q): H 9.044 9.044 9.136 -0.092 RESID 116 (I): N 124.941 124.941 122.743 2.198 RESID 116 (I): HA 4.367 4.367 4.439 -0.072 RESID 116 (I): H 8.705 8.705 8.466 0.239 RESID 117 (C): N 127.674 127.674 127.631 0.043 RESID 117 (C): HA 4.848 4.848 4.592 0.256 RESID 117 (C): H 9.103 9.103 8.866 0.237 RESID 118 (R): N 120.976 120.976 123.482 -2.506 RESID 118 (R): HA 4.512 4.512 4.551 -0.039 RESID 118 (R): H 8.396 8.396 8.525 -0.129 RESID 119 (N): N 119.240 119.240 118.070 1.170 RESID 119 (N): HA 4.560 4.560 4.477 0.083 RESID 119 (N): H 8.836 8.836 8.347 0.489 RESID 120 (G): N 111.230 111.230 110.978 0.252 RESID 120 (G): H 8.755 8.755 8.514 0.241 RESID 121 (E): N 119.650 119.650 120.160 -0.510 RESID 121 (E): HA 4.250 4.250 4.682 -0.432 RESID 121 (E): H 8.158 8.158 7.648 0.510 RESID 122 (K): N 120.471 120.471 121.568 -1.097 RESID 122 (K): HA 4.559 4.559 4.434 0.125 RESID 122 (K): H 7.622 7.622 8.493 -0.871 RESID 123 (I): N 118.223 118.223 119.621 -1.398 RESID 123 (I): HA 4.756 4.756 4.447 0.309 RESID 123 (I): H 8.142 8.142 7.603 0.539 RESID 124 (C): N 118.872 118.872 124.676 -5.804 RESID 124 (C): HA 5.985 5.985 5.468 0.517 RESID 124 (C): H 9.196 9.196 9.126 0.070 RESID 125 (F): N 116.458 116.458 114.518 1.940 RESID 125 (F): HA 6.317 6.317 5.578 0.739 RESID 125 (F): H 8.958 8.958 8.759 0.199 RESID 126 (K): N 125.559 125.559 122.991 2.568 RESID 126 (K): HA 5.151 5.151 4.912 0.239 RESID 126 (K): H 9.109 9.109 8.454 0.655 RESID 127 (K): N 124.796 124.796 124.310 0.486 RESID 127 (K): HA 5.217 5.217 5.391 -0.174 RESID 127 (K): H 9.498 9.498 8.374 1.124 RESID 128 (L): N 126.430 126.430 120.554 5.876 RESID 128 (L): HA 4.441 4.441 4.058 0.383 RESID 128 (L): H 9.105 9.105 8.744 0.361 RESID 129 (H): N 124.315 124.315 121.092 3.223 RESID 129 (H): HA 4.930 4.930 4.728 0.202 RESID 129 (H): H 9.123 9.123 8.697 0.426 RESID 130 (Q): N 120.311 120.311 117.323 2.988 RESID 130 (Q): HA 4.384 4.384 4.355 0.029 RESID 130 (Q): H 8.246 8.246 7.568 0.678 RESID 131 (R): N 123.995 123.995 120.329 3.666 RESID 131 (R): HA 4.290 4.290 4.085 0.205 RESID 131 (R): H 8.510 8.510 8.596 -0.086 RESID 132 (R): N 121.592 121.592 120.972 0.620 RESID 132 (R): HA 4.308 4.308 4.300 0.008 RESID 132 (R): H 8.183 8.183 8.220 -0.037 RESID 133 (A): N 124.315 124.315 125.777 -1.462 RESID 133 (A): HA 4.236 4.236 3.956 0.280 RESID 133 (A): H 8.249 8.249 8.997 -0.748 RESID 134 (L): N 119.576 119.576 118.121 1.455 RESID 134 (L): HA 4.265 4.265 3.839 0.426 RESID 134 (L): H 8.146 8.146 7.398 0.748 RESID 135 (S): N 113.103 113.103 115.343 -2.240 RESID 135 (S): HA 4.504 4.504 4.154 0.350 RESID 135 (S): H 7.980 7.980 8.265 -0.285 RESID 136 (W): N 123.354 123.354 117.849 5.505 RESID 136 (W): HA 4.853 4.853 5.023 -0.170 RESID 136 (W): H 8.027 8.027 7.767 0.260 RESID 137 (R): N 120.614 120.614 121.478 -0.864 RESID 137 (R): HA 4.674 4.674 4.684 -0.010 RESID 137 (R): H 7.991 7.991 8.077 -0.086 RESID 138 (Y): N 119.354 119.354 121.460 -2.106 RESID 138 (Y): HA 5.414 5.414 4.910 0.504 RESID 138 (Y): H 9.191 9.191 8.545 0.646 RESID 139 (I): N 119.510 119.510 123.361 -3.851 RESID 139 (I): HA 4.318 4.318 4.300 0.018 RESID 139 (I): H 9.104 9.104 9.109 -0.005 RESID 140 (R): N 125.596 125.596 126.839 -1.243 RESID 140 (R): HA 4.816 4.816 5.065 -0.249 RESID 140 (R): H 8.393 8.393 8.025 0.368 RESID 141 (G): N 103.964 103.964 110.133 -6.169 RESID 141 (G): H 6.307 6.307 7.453 -1.146 RESID 142 (C): N 117.908 117.908 119.542 -1.634 RESID 142 (C): HA 5.756 5.756 4.904 0.852 RESID 142 (C): H 8.184 8.184 8.635 -0.451 RESID 143 (A): N 121.268 121.268 123.291 -2.023 RESID 143 (A): HA 4.795 4.795 4.895 -0.100 RESID 143 (A): H 9.508 9.508 8.725 0.783 RESID 144 (D): N 118.068 118.068 118.895 -0.827 RESID 144 (D): HA 4.892 4.892 4.666 0.226 RESID 144 (D): H 9.030 9.030 8.655 0.375 RESID 145 (T): N 108.476 108.476 109.925 -1.449 RESID 145 (T): HA 4.422 4.422 4.394 0.028 RESID 145 (T): H 7.401 7.401 7.486 -0.085 RESID 146 (C): N 123.516 123.516 123.307 0.209 RESID 146 (C): HA 4.713 4.713 4.379 0.334 RESID 146 (C): H 8.850 8.850 8.320 0.530 RESID 147 (P): HA 4.256 4.256 4.409 -0.153 RESID 148 (V): N 118.686 118.686 122.375 -3.689 RESID 148 (V): HA 4.086 4.086 3.972 0.114 RESID 148 (V): H 7.857 7.857 8.185 -0.328 RESID 149 (G): N 113.423 113.423 112.000 1.423 RESID 149 (G): H 8.357 8.357 8.158 0.199 RESID 150 (K): N 121.492 121.492 121.236 0.256 RESID 150 (K): HA 4.627 4.627 4.600 0.027 RESID 150 (K): H 8.574 8.574 8.277 0.297 RESID 151 (P): HA 4.342 4.342 4.482 -0.140 RESID 152 (Y): N 111.257 111.257 118.773 -7.516 RESID 152 (Y): HA 4.524 4.524 4.539 -0.015 RESID 152 (Y): H 7.127 7.127 8.096 -0.969 RESID 153 (E): N 119.670 119.670 117.600 2.070 RESID 153 (E): HA 4.407 4.407 4.388 0.019 RESID 153 (E): H 7.603 7.603 7.627 -0.024 RESID 154 (M): N 117.748 117.748 115.968 1.780 RESID 154 (M): HA 4.335 4.335 4.053 0.282 RESID 154 (M): H 8.052 8.052 7.429 0.623 RESID 155 (I): N 121.057 121.057 118.923 2.134 RESID 155 (I): HA 4.544 4.544 4.055 0.489 RESID 155 (I): H 8.393 8.393 8.239 0.154 RESID 156 (E): N 127.999 127.999 128.696 -0.697 RESID 156 (E): HA 4.872 4.872 4.640 0.232 RESID 156 (E): H 8.994 8.994 8.232 0.762 RESID 157 (C): N 123.034 123.034 120.394 2.640 RESID 157 (C): HA 5.518 5.518 5.623 -0.105 RESID 157 (C): H 9.029 9.029 8.578 0.451 RESID 158 (C): N 119.670 119.670 120.191 -0.521 RESID 158 (C): HA 5.171 5.171 4.862 0.309 RESID 158 (C): H 9.344 9.344 9.138 0.206 RESID 159 (S): N 114.684 114.684 116.581 -1.897 RESID 159 (S): HA 5.112 5.112 4.727 0.385 RESID 159 (S): H 9.064 9.064 8.663 0.401 RESID 160 (T): N 111.828 111.828 114.773 -2.945 RESID 160 (T): HA 4.784 4.784 4.655 0.129 RESID 160 (T): H 7.626 7.626 7.579 0.047 RESID 161 (D): N 118.279 118.279 123.026 -4.747 RESID 161 (D): HA 4.856 4.856 4.298 0.558 RESID 161 (D): H 8.332 8.332 8.493 -0.161 RESID 162 (K): N 116.091 116.091 117.443 -1.352 RESID 162 (K): HA 3.452 3.452 3.698 -0.246 RESID 162 (K): H 9.460 9.460 8.430 1.030 RESID 163 (C): N 111.859 111.859 115.482 -3.623 RESID 163 (C): HA 4.416 4.416 4.188 0.228 RESID 163 (C): H 7.751 7.751 8.401 -0.650 RESID 164 (N): N 122.713 122.713 117.502 5.211 RESID 164 (N): HA 4.684 4.684 4.748 -0.064 RESID 164 (N): H 9.396 9.396 8.091 1.305 N HA C CA CB H RESID 102 (T): -1.435 0.320 ----- ----- ----- -0.505 RESID 103 (C): -5.787 0.318 ----- ----- ----- -0.674 RESID 104 (L): 1.069 0.266 ----- ----- ----- 0.766 RESID 105 (N): 1.197 -0.287 ----- ----- ----- -0.051 RESID 106 (C): 0.954 0.229 ----- ----- ----- -0.775 RESID 107 (P): ----- 0.221 ----- ----- ----- ----- RESID 108 (E): 2.112 0.165 ----- ----- ----- -0.295 RESID 109 (M): -1.000 -0.401 ----- ----- ----- -0.095 RESID 110 (F): -3.834 0.317 ----- ----- ----- -0.302 RESID 111 (C): -0.076 -0.106 ----- ----- ----- 0.231 RESID 112 (G): -0.148 ----- ----- ----- ----- 0.245 RESID 113 (K): -0.331 -0.266 ----- ----- ----- -0.671 RESID 114 (F): -3.218 0.231 ----- ----- ----- -0.271 RESID 115 (Q): -0.481 0.155 ----- ----- ----- -0.092 RESID 116 (I): 2.198 -0.072 ----- ----- ----- 0.239 RESID 117 (C): 0.043 0.256 ----- ----- ----- 0.237 RESID 118 (R): -2.506 -0.039 ----- ----- ----- -0.129 RESID 119 (N): 1.170 0.083 ----- ----- ----- 0.489 RESID 120 (G): 0.252 ----- ----- ----- ----- 0.241 RESID 121 (E): -0.510 -0.432 ----- ----- ----- 0.510 RESID 122 (K): -1.097 0.125 ----- ----- ----- -0.871 RESID 123 (I): -1.398 0.309 ----- ----- ----- 0.539 RESID 124 (C): -5.804 0.517 ----- ----- ----- 0.070 RESID 125 (F): 1.940 0.739 ----- ----- ----- 0.199 RESID 126 (K): 2.568 0.239 ----- ----- ----- 0.655 RESID 127 (K): 0.486 -0.174 ----- ----- ----- 1.124 RESID 128 (L): 5.876 0.383 ----- ----- ----- 0.361 RESID 129 (H): 3.223 0.202 ----- ----- ----- 0.426 RESID 130 (Q): 2.988 0.029 ----- ----- ----- 0.678 RESID 131 (R): 3.666 0.205 ----- ----- ----- -0.086 RESID 132 (R): 0.620 0.008 ----- ----- ----- -0.037 RESID 133 (A): -1.462 0.280 ----- ----- ----- -0.748 RESID 134 (L): 1.455 0.426 ----- ----- ----- 0.748 RESID 135 (S): -2.240 0.350 ----- ----- ----- -0.285 RESID 136 (W): 5.505 -0.170 ----- ----- ----- 0.260 RESID 137 (R): -0.864 -0.010 ----- ----- ----- -0.086 RESID 138 (Y): -2.106 0.504 ----- ----- ----- 0.646 RESID 139 (I): -3.851 0.018 ----- ----- ----- -0.005 RESID 140 (R): -1.243 -0.249 ----- ----- ----- 0.368 RESID 141 (G): -6.169 ----- ----- ----- ----- -1.146 RESID 142 (C): -1.634 0.852 ----- ----- ----- -0.451 RESID 143 (A): -2.023 -0.100 ----- ----- ----- 0.783 RESID 144 (D): -0.827 0.226 ----- ----- ----- 0.375 RESID 145 (T): -1.449 0.028 ----- ----- ----- -0.085 RESID 146 (C): 0.209 0.334 ----- ----- ----- 0.530 RESID 147 (P): ----- -0.153 ----- ----- ----- ----- RESID 148 (V): -3.689 0.114 ----- ----- ----- -0.328 RESID 149 (G): 1.423 ----- ----- ----- ----- 0.199 RESID 150 (K): 0.256 0.027 ----- ----- ----- 0.297 RESID 151 (P): ----- -0.140 ----- ----- ----- ----- RESID 152 (Y): -7.516 -0.015 ----- ----- ----- -0.969 RESID 153 (E): 2.070 0.019 ----- ----- ----- -0.024 RESID 154 (M): 1.780 0.282 ----- ----- ----- 0.623 RESID 155 (I): 2.134 0.489 ----- ----- ----- 0.154 RESID 156 (E): -0.697 0.232 ----- ----- ----- 0.762 RESID 157 (C): 2.640 -0.105 ----- ----- ----- 0.451 RESID 158 (C): -0.521 0.309 ----- ----- ----- 0.206 RESID 159 (S): -1.897 0.385 ----- ----- ----- 0.401 RESID 160 (T): -2.945 0.129 ----- ----- ----- 0.047 RESID 161 (D): -4.747 0.558 ----- ----- ----- -0.161 RESID 162 (K): -1.352 -0.246 ----- ----- ----- 1.030 RESID 163 (C): -3.623 0.228 ----- ----- ----- -0.650 RESID 164 (N): 5.211 -0.064 ----- ----- ----- 1.305 DATA CS_STAT_INFO N RMS: 2.936 ppm Count: 61 Average Difference: 0.301 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 68 Average Difference: -0.117 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 61 Average Difference: -0.111 +/- 0.525 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 122.896 5.592 RESID 101 (L): HA 4.722 4.722 4.908 -0.186 RESID 101 (L): H 8.706 8.706 8.607 0.099 RESID 102 (T): N 117.086 117.086 119.924 -2.838 RESID 102 (T): HA 5.198 5.198 4.963 0.235 RESID 102 (T): H 7.729 7.729 8.460 -0.731 RESID 103 (C): N 119.021 119.021 124.736 -5.715 RESID 103 (C): HA 5.128 5.128 4.803 0.325 RESID 103 (C): H 8.514 8.514 9.401 -0.887 RESID 104 (L): N 123.028 123.028 121.718 1.310 RESID 104 (L): HA 4.811 4.811 4.511 0.300 RESID 104 (L): H 9.147 9.147 8.398 0.749 RESID 105 (N): N 119.029 119.029 118.038 0.991 RESID 105 (N): HA 4.806 4.806 4.884 -0.078 RESID 105 (N): H 8.611 8.611 8.741 -0.130 RESID 106 (C): N 117.427 117.427 116.287 1.140 RESID 106 (C): HA 5.227 5.227 4.998 0.229 RESID 106 (C): H 7.210 7.210 7.977 -0.767 RESID 107 (P): HA 5.064 5.064 4.730 0.334 RESID 108 (E): N 119.996 119.996 118.157 1.839 RESID 108 (E): HA 4.576 4.576 4.392 0.184 RESID 108 (E): H 7.777 7.777 8.153 -0.376 RESID 109 (M): N 121.587 121.587 120.497 1.090 RESID 109 (M): HA 3.879 3.879 4.314 -0.435 RESID 109 (M): H 8.954 8.954 8.499 0.455 RESID 110 (F): N 114.224 114.224 120.604 -6.380 RESID 110 (F): HA 4.947 4.947 4.592 0.355 RESID 110 (F): H 7.943 7.943 8.662 -0.719 RESID 111 (C): N 117.718 117.718 116.824 0.894 RESID 111 (C): HA 4.853 4.853 4.908 -0.055 RESID 111 (C): H 8.141 8.141 7.807 0.334 RESID 112 (G): N 106.232 106.232 108.404 -2.172 RESID 112 (G): H 8.738 8.738 8.576 0.162 RESID 113 (K): N 123.354 123.354 123.652 -0.298 RESID 113 (K): HA 4.391 4.391 4.659 -0.268 RESID 113 (K): H 7.064 7.064 7.737 -0.673 RESID 114 (F): N 117.507 117.507 120.461 -2.954 RESID 114 (F): HA 5.344 5.344 5.123 0.221 RESID 114 (F): H 7.823 7.823 8.095 -0.272 RESID 115 (Q): N 117.426 117.426 118.196 -0.770 RESID 115 (Q): HA 4.788 4.788 4.655 0.133 RESID 115 (Q): H 9.044 9.044 9.233 -0.189 RESID 116 (I): N 124.941 124.941 123.272 1.669 RESID 116 (I): HA 4.367 4.367 4.621 -0.254 RESID 116 (I): H 8.705 8.705 8.434 0.271 RESID 117 (C): N 127.674 127.674 128.264 -0.590 RESID 117 (C): HA 4.848 4.848 4.529 0.319 RESID 117 (C): H 9.103 9.103 8.796 0.307 RESID 118 (R): N 120.976 120.976 123.283 -2.307 RESID 118 (R): HA 4.512 4.512 4.541 -0.029 RESID 118 (R): H 8.396 8.396 8.598 -0.202 RESID 119 (N): N 119.240 119.240 118.660 0.580 RESID 119 (N): HA 4.560 4.560 4.473 0.087 RESID 119 (N): H 8.836 8.836 8.495 0.341 RESID 120 (G): N 111.230 111.230 108.505 2.725 RESID 120 (G): H 8.755 8.755 8.608 0.147 RESID 121 (E): N 119.650 119.650 120.086 -0.436 RESID 121 (E): HA 4.250 4.250 4.620 -0.370 RESID 121 (E): H 8.158 8.158 7.654 0.504 RESID 122 (K): N 120.471 120.471 121.649 -1.178 RESID 122 (K): HA 4.559 4.559 4.410 0.149 RESID 122 (K): H 7.622 7.622 8.505 -0.883 RESID 123 (I): N 118.223 118.223 119.347 -1.124 RESID 123 (I): HA 4.756 4.756 4.451 0.305 RESID 123 (I): H 8.142 8.142 7.595 0.547 RESID 124 (C): N 118.872 118.872 124.288 -5.416 RESID 124 (C): HA 5.985 5.985 5.475 0.510 RESID 124 (C): H 9.196 9.196 9.049 0.147 RESID 125 (F): N 116.458 116.458 114.895 1.563 RESID 125 (F): HA 6.317 6.317 5.770 0.547 RESID 125 (F): H 8.958 8.958 8.873 0.085 RESID 126 (K): N 125.559 125.559 123.411 2.148 RESID 126 (K): HA 5.151 5.151 4.943 0.208 RESID 126 (K): H 9.109 9.109 8.841 0.268 RESID 127 (K): N 124.796 124.796 124.511 0.285 RESID 127 (K): HA 5.217 5.217 5.381 -0.164 RESID 127 (K): H 9.498 9.498 8.343 1.155 RESID 128 (L): N 126.430 126.430 119.934 6.496 RESID 128 (L): HA 4.441 4.441 3.065 1.376 RESID 128 (L): H 9.105 9.105 8.393 0.712 RESID 129 (H): N 124.315 124.315 123.822 0.493 RESID 129 (H): HA 4.930 4.930 4.489 0.441 RESID 129 (H): H 9.123 9.123 8.085 1.038 RESID 130 (Q): N 120.311 120.311 114.669 5.642 RESID 130 (Q): HA 4.384 4.384 4.212 0.172 RESID 130 (Q): H 8.246 8.246 7.649 0.597 RESID 131 (R): N 123.995 123.995 121.993 2.002 RESID 131 (R): HA 4.290 4.290 4.062 0.228 RESID 131 (R): H 8.510 8.510 8.594 -0.084 RESID 132 (R): N 121.592 121.592 117.790 3.802 RESID 132 (R): HA 4.308 4.308 4.257 0.051 RESID 132 (R): H 8.183 8.183 7.852 0.331 RESID 133 (A): N 124.315 124.315 121.735 2.580 RESID 133 (A): HA 4.236 4.236 4.446 -0.210 RESID 133 (A): H 8.249 8.249 8.404 -0.155 RESID 134 (L): N 119.576 119.576 117.888 1.688 RESID 134 (L): HA 4.265 4.265 4.260 0.005 RESID 134 (L): H 8.146 8.146 8.374 -0.228 RESID 135 (S): N 113.103 113.103 111.475 1.628 RESID 135 (S): HA 4.504 4.504 4.642 -0.138 RESID 135 (S): H 7.980 7.980 8.074 -0.094 RESID 136 (W): N 123.354 123.354 123.439 -0.085 RESID 136 (W): HA 4.853 4.853 4.451 0.402 RESID 136 (W): H 8.027 8.027 8.050 -0.023 RESID 137 (R): N 120.614 120.614 117.437 3.177 RESID 137 (R): HA 4.674 4.674 4.289 0.385 RESID 137 (R): H 7.991 7.991 7.850 0.141 RESID 138 (Y): N 119.354 119.354 116.239 3.115 RESID 138 (Y): HA 5.414 5.414 4.785 0.629 RESID 138 (Y): H 9.191 9.191 8.388 0.803 RESID 139 (I): N 119.510 119.510 122.186 -2.676 RESID 139 (I): HA 4.318 4.318 4.362 -0.044 RESID 139 (I): H 9.104 9.104 8.980 0.124 RESID 140 (R): N 125.596 125.596 126.268 -0.672 RESID 140 (R): HA 4.816 4.816 5.076 -0.260 RESID 140 (R): H 8.393 8.393 8.320 0.073 RESID 141 (G): N 103.964 103.964 108.587 -4.623 RESID 141 (G): H 6.307 6.307 7.379 -1.072 RESID 142 (C): N 117.908 117.908 118.824 -0.916 RESID 142 (C): HA 5.756 5.756 4.995 0.761 RESID 142 (C): H 8.184 8.184 8.535 -0.351 RESID 143 (A): N 121.268 121.268 122.883 -1.615 RESID 143 (A): HA 4.795 4.795 4.738 0.057 RESID 143 (A): H 9.508 9.508 8.811 0.697 RESID 144 (D): N 118.068 118.068 117.203 0.865 RESID 144 (D): HA 4.892 4.892 4.700 0.192 RESID 144 (D): H 9.030 9.030 8.611 0.419 RESID 145 (T): N 108.476 108.476 109.507 -1.031 RESID 145 (T): HA 4.422 4.422 4.284 0.138 RESID 145 (T): H 7.401 7.401 7.545 -0.144 RESID 146 (C): N 123.516 123.516 122.669 0.847 RESID 146 (C): HA 4.713 4.713 4.328 0.385 RESID 146 (C): H 8.850 8.850 8.480 0.370 RESID 147 (P): HA 4.256 4.256 4.413 -0.157 RESID 148 (V): N 118.686 118.686 122.499 -3.813 RESID 148 (V): HA 4.086 4.086 3.939 0.147 RESID 148 (V): H 7.857 7.857 8.207 -0.350 RESID 149 (G): N 113.423 113.423 112.570 0.853 RESID 149 (G): H 8.357 8.357 8.174 0.183 RESID 150 (K): N 121.492 121.492 121.421 0.071 RESID 150 (K): HA 4.627 4.627 4.606 0.021 RESID 150 (K): H 8.574 8.574 8.416 0.158 RESID 151 (P): HA 4.342 4.342 4.398 -0.056 RESID 152 (Y): N 111.257 111.257 118.409 -7.152 RESID 152 (Y): HA 4.524 4.524 4.548 -0.024 RESID 152 (Y): H 7.127 7.127 7.764 -0.637 RESID 153 (E): N 119.670 119.670 117.252 2.418 RESID 153 (E): HA 4.407 4.407 4.257 0.150 RESID 153 (E): H 7.603 7.603 7.684 -0.081 RESID 154 (M): N 117.748 117.748 115.767 1.981 RESID 154 (M): HA 4.335 4.335 4.057 0.278 RESID 154 (M): H 8.052 8.052 7.401 0.651 RESID 155 (I): N 121.057 121.057 119.296 1.761 RESID 155 (I): HA 4.544 4.544 4.011 0.533 RESID 155 (I): H 8.393 8.393 8.256 0.137 RESID 156 (E): N 127.999 127.999 129.459 -1.460 RESID 156 (E): HA 4.872 4.872 4.597 0.275 RESID 156 (E): H 8.994 8.994 8.079 0.915 RESID 157 (C): N 123.034 123.034 121.841 1.193 RESID 157 (C): HA 5.518 5.518 5.625 -0.107 RESID 157 (C): H 9.029 9.029 8.566 0.463 RESID 158 (C): N 119.670 119.670 119.833 -0.163 RESID 158 (C): HA 5.171 5.171 4.728 0.443 RESID 158 (C): H 9.344 9.344 8.939 0.405 RESID 159 (S): N 114.684 114.684 115.673 -0.989 RESID 159 (S): HA 5.112 5.112 4.820 0.292 RESID 159 (S): H 9.064 9.064 8.534 0.530 RESID 160 (T): N 111.828 111.828 112.607 -0.779 RESID 160 (T): HA 4.784 4.784 4.528 0.256 RESID 160 (T): H 7.626 7.626 7.441 0.185 RESID 161 (D): N 118.279 118.279 123.212 -4.933 RESID 161 (D): HA 4.856 4.856 4.312 0.544 RESID 161 (D): H 8.332 8.332 8.537 -0.205 RESID 162 (K): N 116.091 116.091 117.040 -0.949 RESID 162 (K): HA 3.452 3.452 3.684 -0.232 RESID 162 (K): H 9.460 9.460 8.433 1.027 RESID 163 (C): N 111.859 111.859 115.671 -3.812 RESID 163 (C): HA 4.416 4.416 4.193 0.223 RESID 163 (C): H 7.751 7.751 8.438 -0.687 RESID 164 (N): N 122.713 122.713 117.560 5.153 RESID 164 (N): HA 4.684 4.684 4.585 0.099 RESID 164 (N): H 9.396 9.396 8.165 1.231 N HA C CA CB H RESID 102 (T): -2.838 0.235 ----- ----- ----- -0.731 RESID 103 (C): -5.715 0.325 ----- ----- ----- -0.887 RESID 104 (L): 1.310 0.300 ----- ----- ----- 0.749 RESID 105 (N): 0.991 -0.078 ----- ----- ----- -0.130 RESID 106 (C): 1.140 0.229 ----- ----- ----- -0.767 RESID 107 (P): ----- 0.334 ----- ----- ----- ----- RESID 108 (E): 1.839 0.184 ----- ----- ----- -0.376 RESID 109 (M): 1.090 -0.435 ----- ----- ----- 0.455 RESID 110 (F): -6.380 0.355 ----- ----- ----- -0.719 RESID 111 (C): 0.894 -0.055 ----- ----- ----- 0.334 RESID 112 (G): -2.172 ----- ----- ----- ----- 0.162 RESID 113 (K): -0.298 -0.268 ----- ----- ----- -0.673 RESID 114 (F): -2.954 0.221 ----- ----- ----- -0.272 RESID 115 (Q): -0.770 0.133 ----- ----- ----- -0.189 RESID 116 (I): 1.669 -0.254 ----- ----- ----- 0.271 RESID 117 (C): -0.590 0.319 ----- ----- ----- 0.307 RESID 118 (R): -2.307 -0.029 ----- ----- ----- -0.202 RESID 119 (N): 0.580 0.087 ----- ----- ----- 0.341 RESID 120 (G): 2.725 ----- ----- ----- ----- 0.147 RESID 121 (E): -0.436 -0.370 ----- ----- ----- 0.504 RESID 122 (K): -1.178 0.149 ----- ----- ----- -0.883 RESID 123 (I): -1.124 0.305 ----- ----- ----- 0.547 RESID 124 (C): -5.416 0.510 ----- ----- ----- 0.147 RESID 125 (F): 1.563 0.547 ----- ----- ----- 0.085 RESID 126 (K): 2.148 0.208 ----- ----- ----- 0.268 RESID 127 (K): 0.285 -0.164 ----- ----- ----- 1.155 RESID 128 (L): 6.496 1.376 ----- ----- ----- 0.712 RESID 129 (H): 0.493 0.441 ----- ----- ----- 1.038 RESID 130 (Q): 5.642 0.172 ----- ----- ----- 0.597 RESID 131 (R): 2.002 0.228 ----- ----- ----- -0.084 RESID 132 (R): 3.802 0.051 ----- ----- ----- 0.331 RESID 133 (A): 2.580 -0.210 ----- ----- ----- -0.155 RESID 134 (L): 1.688 0.005 ----- ----- ----- -0.228 RESID 135 (S): 1.628 -0.138 ----- ----- ----- -0.094 RESID 136 (W): -0.085 0.402 ----- ----- ----- -0.023 RESID 137 (R): 3.177 0.385 ----- ----- ----- 0.141 RESID 138 (Y): 3.115 0.629 ----- ----- ----- 0.803 RESID 139 (I): -2.676 -0.044 ----- ----- ----- 0.124 RESID 140 (R): -0.672 -0.260 ----- ----- ----- 0.073 RESID 141 (G): -4.623 ----- ----- ----- ----- -1.072 RESID 142 (C): -0.916 0.761 ----- ----- ----- -0.351 RESID 143 (A): -1.615 0.057 ----- ----- ----- 0.697 RESID 144 (D): 0.865 0.192 ----- ----- ----- 0.419 RESID 145 (T): -1.031 0.138 ----- ----- ----- -0.144 RESID 146 (C): 0.847 0.385 ----- ----- ----- 0.370 RESID 147 (P): ----- -0.157 ----- ----- ----- ----- RESID 148 (V): -3.813 0.147 ----- ----- ----- -0.350 RESID 149 (G): 0.853 ----- ----- ----- ----- 0.183 RESID 150 (K): 0.071 0.021 ----- ----- ----- 0.158 RESID 151 (P): ----- -0.056 ----- ----- ----- ----- RESID 152 (Y): -7.152 -0.024 ----- ----- ----- -0.637 RESID 153 (E): 2.418 0.150 ----- ----- ----- -0.081 RESID 154 (M): 1.981 0.278 ----- ----- ----- 0.651 RESID 155 (I): 1.761 0.533 ----- ----- ----- 0.137 RESID 156 (E): -1.460 0.275 ----- ----- ----- 0.915 RESID 157 (C): 1.193 -0.107 ----- ----- ----- 0.463 RESID 158 (C): -0.163 0.443 ----- ----- ----- 0.405 RESID 159 (S): -0.989 0.292 ----- ----- ----- 0.530 RESID 160 (T): -0.779 0.256 ----- ----- ----- 0.185 RESID 161 (D): -4.933 0.544 ----- ----- ----- -0.205 RESID 162 (K): -0.949 -0.232 ----- ----- ----- 1.027 RESID 163 (C): -3.812 0.223 ----- ----- ----- -0.687 RESID 164 (N): 5.153 0.099 ----- ----- ----- 1.231 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 61 Average Difference: 0.004 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 68 Average Difference: -0.154 +/- 0.309 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: 0.539 ppm Count: 61 Average Difference: -0.112 +/- 0.532 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 122.747 5.741 RESID 101 (L): HA 4.722 4.722 4.897 -0.175 RESID 101 (L): H 8.706 8.706 8.437 0.269 RESID 102 (T): N 117.086 117.086 120.087 -3.001 RESID 102 (T): HA 5.198 5.198 4.944 0.254 RESID 102 (T): H 7.729 7.729 8.315 -0.586 RESID 103 (C): N 119.021 119.021 124.494 -5.473 RESID 103 (C): HA 5.128 5.128 4.803 0.325 RESID 103 (C): H 8.514 8.514 9.269 -0.755 RESID 104 (L): N 123.028 123.028 121.845 1.183 RESID 104 (L): HA 4.811 4.811 4.595 0.216 RESID 104 (L): H 9.147 9.147 8.448 0.699 RESID 105 (N): N 119.029 119.029 115.731 3.298 RESID 105 (N): HA 4.806 4.806 5.090 -0.284 RESID 105 (N): H 8.611 8.611 8.637 -0.026 RESID 106 (C): N 117.427 117.427 116.509 0.918 RESID 106 (C): HA 5.227 5.227 5.018 0.209 RESID 106 (C): H 7.210 7.210 7.966 -0.756 RESID 107 (P): HA 5.064 5.064 4.704 0.360 RESID 108 (E): N 119.996 119.996 117.703 2.293 RESID 108 (E): HA 4.576 4.576 4.590 -0.014 RESID 108 (E): H 7.777 7.777 8.260 -0.483 RESID 109 (M): N 121.587 121.587 120.045 1.542 RESID 109 (M): HA 3.879 3.879 4.236 -0.357 RESID 109 (M): H 8.954 8.954 8.548 0.406 RESID 110 (F): N 114.224 114.224 119.160 -4.936 RESID 110 (F): HA 4.947 4.947 4.525 0.422 RESID 110 (F): H 7.943 7.943 8.337 -0.394 RESID 111 (C): N 117.718 117.718 117.241 0.477 RESID 111 (C): HA 4.853 4.853 4.809 0.044 RESID 111 (C): H 8.141 8.141 7.631 0.510 RESID 112 (G): N 106.232 106.232 108.312 -2.080 RESID 112 (G): H 8.738 8.738 8.543 0.195 RESID 113 (K): N 123.354 123.354 123.746 -0.392 RESID 113 (K): HA 4.391 4.391 4.637 -0.246 RESID 113 (K): H 7.064 7.064 7.709 -0.645 RESID 114 (F): N 117.507 117.507 120.360 -2.853 RESID 114 (F): HA 5.344 5.344 5.510 -0.166 RESID 114 (F): H 7.823 7.823 8.017 -0.194 RESID 115 (Q): N 117.426 117.426 118.181 -0.755 RESID 115 (Q): HA 4.788 4.788 4.655 0.133 RESID 115 (Q): H 9.044 9.044 9.186 -0.142 RESID 116 (I): N 124.941 124.941 123.232 1.709 RESID 116 (I): HA 4.367 4.367 4.548 -0.181 RESID 116 (I): H 8.705 8.705 8.440 0.265 RESID 117 (C): N 127.674 127.674 127.610 0.064 RESID 117 (C): HA 4.848 4.848 4.590 0.258 RESID 117 (C): H 9.103 9.103 8.967 0.136 RESID 118 (R): N 120.976 120.976 123.828 -2.852 RESID 118 (R): HA 4.512 4.512 4.618 -0.106 RESID 118 (R): H 8.396 8.396 8.630 -0.234 RESID 119 (N): N 119.240 119.240 118.249 0.991 RESID 119 (N): HA 4.560 4.560 4.446 0.114 RESID 119 (N): H 8.836 8.836 8.492 0.344 RESID 120 (G): N 111.230 111.230 107.862 3.368 RESID 120 (G): H 8.755 8.755 8.666 0.089 RESID 121 (E): N 119.650 119.650 119.813 -0.163 RESID 121 (E): HA 4.250 4.250 4.673 -0.423 RESID 121 (E): H 8.158 8.158 7.661 0.497 RESID 122 (K): N 120.471 120.471 121.833 -1.362 RESID 122 (K): HA 4.559 4.559 4.449 0.110 RESID 122 (K): H 7.622 7.622 8.498 -0.876 RESID 123 (I): N 118.223 118.223 119.170 -0.947 RESID 123 (I): HA 4.756 4.756 4.360 0.396 RESID 123 (I): H 8.142 8.142 7.628 0.514 RESID 124 (C): N 118.872 118.872 124.049 -5.177 RESID 124 (C): HA 5.985 5.985 5.550 0.435 RESID 124 (C): H 9.196 9.196 9.025 0.171 RESID 125 (F): N 116.458 116.458 115.207 1.251 RESID 125 (F): HA 6.317 6.317 5.768 0.549 RESID 125 (F): H 8.958 8.958 8.676 0.282 RESID 126 (K): N 125.559 125.559 122.435 3.124 RESID 126 (K): HA 5.151 5.151 4.960 0.191 RESID 126 (K): H 9.109 9.109 8.722 0.387 RESID 127 (K): N 124.796 124.796 126.846 -2.050 RESID 127 (K): HA 5.217 5.217 5.599 -0.382 RESID 127 (K): H 9.498 9.498 8.295 1.203 RESID 128 (L): N 126.430 126.430 122.232 4.198 RESID 128 (L): HA 4.441 4.441 3.573 0.868 RESID 128 (L): H 9.105 9.105 8.791 0.314 RESID 129 (H): N 124.315 124.315 121.564 2.751 RESID 129 (H): HA 4.930 4.930 4.624 0.306 RESID 129 (H): H 9.123 9.123 8.356 0.767 RESID 130 (Q): N 120.311 120.311 117.475 2.836 RESID 130 (Q): HA 4.384 4.384 4.429 -0.045 RESID 130 (Q): H 8.246 8.246 7.639 0.607 RESID 131 (R): N 123.995 123.995 123.264 0.731 RESID 131 (R): HA 4.290 4.290 4.260 0.030 RESID 131 (R): H 8.510 8.510 8.558 -0.048 RESID 132 (R): N 121.592 121.592 119.602 1.990 RESID 132 (R): HA 4.308 4.308 4.440 -0.132 RESID 132 (R): H 8.183 8.183 8.269 -0.086 RESID 133 (A): N 124.315 124.315 122.943 1.372 RESID 133 (A): HA 4.236 4.236 3.964 0.272 RESID 133 (A): H 8.249 8.249 8.641 -0.392 RESID 134 (L): N 119.576 119.576 116.542 3.034 RESID 134 (L): HA 4.265 4.265 4.034 0.231 RESID 134 (L): H 8.146 8.146 7.629 0.517 RESID 135 (S): N 113.103 113.103 111.258 1.845 RESID 135 (S): HA 4.504 4.504 3.714 0.790 RESID 135 (S): H 7.980 7.980 8.028 -0.048 RESID 136 (W): N 123.354 123.354 116.170 7.184 RESID 136 (W): HA 4.853 4.853 4.398 0.455 RESID 136 (W): H 8.027 8.027 8.140 -0.113 RESID 137 (R): N 120.614 120.614 121.211 -0.597 RESID 137 (R): HA 4.674 4.674 4.854 -0.180 RESID 137 (R): H 7.991 7.991 8.311 -0.320 RESID 138 (Y): N 119.354 119.354 122.932 -3.578 RESID 138 (Y): HA 5.414 5.414 5.103 0.311 RESID 138 (Y): H 9.191 9.191 8.905 0.286 RESID 139 (I): N 119.510 119.510 121.488 -1.978 RESID 139 (I): HA 4.318 4.318 4.460 -0.142 RESID 139 (I): H 9.104 9.104 9.103 0.001 RESID 140 (R): N 125.596 125.596 125.856 -0.260 RESID 140 (R): HA 4.816 4.816 5.089 -0.273 RESID 140 (R): H 8.393 8.393 8.652 -0.259 RESID 141 (G): N 103.964 103.964 109.761 -5.797 RESID 141 (G): H 6.307 6.307 7.546 -1.239 RESID 142 (C): N 117.908 117.908 119.532 -1.624 RESID 142 (C): HA 5.756 5.756 5.025 0.731 RESID 142 (C): H 8.184 8.184 8.601 -0.417 RESID 143 (A): N 121.268 121.268 124.231 -2.963 RESID 143 (A): HA 4.795 4.795 5.047 -0.252 RESID 143 (A): H 9.508 9.508 8.842 0.666 RESID 144 (D): N 118.068 118.068 118.034 0.034 RESID 144 (D): HA 4.892 4.892 4.618 0.274 RESID 144 (D): H 9.030 9.030 8.946 0.084 RESID 145 (T): N 108.476 108.476 109.112 -0.636 RESID 145 (T): HA 4.422 4.422 4.354 0.068 RESID 145 (T): H 7.401 7.401 7.376 0.025 RESID 146 (C): N 123.516 123.516 122.843 0.673 RESID 146 (C): HA 4.713 4.713 4.458 0.255 RESID 146 (C): H 8.850 8.850 8.563 0.287 RESID 147 (P): HA 4.256 4.256 4.368 -0.112 RESID 148 (V): N 118.686 118.686 121.527 -2.841 RESID 148 (V): HA 4.086 4.086 4.066 0.020 RESID 148 (V): H 7.857 7.857 8.102 -0.245 RESID 149 (G): N 113.423 113.423 111.263 2.160 RESID 149 (G): H 8.357 8.357 7.785 0.572 RESID 150 (K): N 121.492 121.492 121.084 0.408 RESID 150 (K): HA 4.627 4.627 4.516 0.111 RESID 150 (K): H 8.574 8.574 8.219 0.355 RESID 151 (P): HA 4.342 4.342 4.442 -0.100 RESID 152 (Y): N 111.257 111.257 118.469 -7.212 RESID 152 (Y): HA 4.524 4.524 4.528 -0.004 RESID 152 (Y): H 7.127 7.127 7.862 -0.735 RESID 153 (E): N 119.670 119.670 118.108 1.562 RESID 153 (E): HA 4.407 4.407 4.326 0.081 RESID 153 (E): H 7.603 7.603 7.628 -0.025 RESID 154 (M): N 117.748 117.748 116.974 0.774 RESID 154 (M): HA 4.335 4.335 4.114 0.221 RESID 154 (M): H 8.052 8.052 7.437 0.615 RESID 155 (I): N 121.057 121.057 119.522 1.535 RESID 155 (I): HA 4.544 4.544 4.512 0.032 RESID 155 (I): H 8.393 8.393 8.208 0.185 RESID 156 (E): N 127.999 127.999 128.983 -0.984 RESID 156 (E): HA 4.872 4.872 4.689 0.183 RESID 156 (E): H 8.994 8.994 8.414 0.580 RESID 157 (C): N 123.034 123.034 121.622 1.412 RESID 157 (C): HA 5.518 5.518 5.634 -0.116 RESID 157 (C): H 9.029 9.029 8.614 0.415 RESID 158 (C): N 119.670 119.670 119.989 -0.319 RESID 158 (C): HA 5.171 5.171 4.832 0.339 RESID 158 (C): H 9.344 9.344 9.141 0.203 RESID 159 (S): N 114.684 114.684 117.710 -3.026 RESID 159 (S): HA 5.112 5.112 4.783 0.329 RESID 159 (S): H 9.064 9.064 8.628 0.436 RESID 160 (T): N 111.828 111.828 113.268 -1.440 RESID 160 (T): HA 4.784 4.784 4.547 0.237 RESID 160 (T): H 7.626 7.626 7.338 0.288 RESID 161 (D): N 118.279 118.279 123.330 -5.051 RESID 161 (D): HA 4.856 4.856 4.353 0.503 RESID 161 (D): H 8.332 8.332 8.573 -0.241 RESID 162 (K): N 116.091 116.091 118.440 -2.349 RESID 162 (K): HA 3.452 3.452 3.675 -0.223 RESID 162 (K): H 9.460 9.460 8.283 1.177 RESID 163 (C): N 111.859 111.859 114.715 -2.856 RESID 163 (C): HA 4.416 4.416 4.130 0.286 RESID 163 (C): H 7.751 7.751 8.361 -0.610 RESID 164 (N): N 122.713 122.713 117.123 5.590 RESID 164 (N): HA 4.684 4.684 4.799 -0.115 RESID 164 (N): H 9.396 9.396 8.010 1.386 N HA C CA CB H RESID 102 (T): -3.001 0.254 ----- ----- ----- -0.586 RESID 103 (C): -5.473 0.325 ----- ----- ----- -0.755 RESID 104 (L): 1.183 0.216 ----- ----- ----- 0.699 RESID 105 (N): 3.298 -0.284 ----- ----- ----- -0.026 RESID 106 (C): 0.918 0.209 ----- ----- ----- -0.756 RESID 107 (P): ----- 0.360 ----- ----- ----- ----- RESID 108 (E): 2.293 -0.014 ----- ----- ----- -0.483 RESID 109 (M): 1.542 -0.357 ----- ----- ----- 0.406 RESID 110 (F): -4.936 0.422 ----- ----- ----- -0.394 RESID 111 (C): 0.477 0.044 ----- ----- ----- 0.510 RESID 112 (G): -2.080 ----- ----- ----- ----- 0.195 RESID 113 (K): -0.392 -0.246 ----- ----- ----- -0.645 RESID 114 (F): -2.853 -0.166 ----- ----- ----- -0.194 RESID 115 (Q): -0.755 0.133 ----- ----- ----- -0.142 RESID 116 (I): 1.709 -0.181 ----- ----- ----- 0.265 RESID 117 (C): 0.064 0.258 ----- ----- ----- 0.136 RESID 118 (R): -2.852 -0.106 ----- ----- ----- -0.234 RESID 119 (N): 0.991 0.114 ----- ----- ----- 0.344 RESID 120 (G): 3.368 ----- ----- ----- ----- 0.089 RESID 121 (E): -0.163 -0.423 ----- ----- ----- 0.497 RESID 122 (K): -1.362 0.110 ----- ----- ----- -0.876 RESID 123 (I): -0.947 0.396 ----- ----- ----- 0.514 RESID 124 (C): -5.177 0.435 ----- ----- ----- 0.171 RESID 125 (F): 1.251 0.549 ----- ----- ----- 0.282 RESID 126 (K): 3.124 0.191 ----- ----- ----- 0.387 RESID 127 (K): -2.050 -0.382 ----- ----- ----- 1.203 RESID 128 (L): 4.198 0.868 ----- ----- ----- 0.314 RESID 129 (H): 2.751 0.306 ----- ----- ----- 0.767 RESID 130 (Q): 2.836 -0.045 ----- ----- ----- 0.607 RESID 131 (R): 0.731 0.030 ----- ----- ----- -0.048 RESID 132 (R): 1.990 -0.132 ----- ----- ----- -0.086 RESID 133 (A): 1.372 0.272 ----- ----- ----- -0.392 RESID 134 (L): 3.034 0.231 ----- ----- ----- 0.517 RESID 135 (S): 1.845 0.790 ----- ----- ----- -0.048 RESID 136 (W): 7.184 0.455 ----- ----- ----- -0.113 RESID 137 (R): -0.597 -0.180 ----- ----- ----- -0.320 RESID 138 (Y): -3.578 0.311 ----- ----- ----- 0.286 RESID 139 (I): -1.978 -0.142 ----- ----- ----- 0.001 RESID 140 (R): -0.260 -0.273 ----- ----- ----- -0.259 RESID 141 (G): -5.797 ----- ----- ----- ----- -1.239 RESID 142 (C): -1.624 0.731 ----- ----- ----- -0.417 RESID 143 (A): -2.963 -0.252 ----- ----- ----- 0.666 RESID 144 (D): 0.034 0.274 ----- ----- ----- 0.084 RESID 145 (T): -0.636 0.068 ----- ----- ----- 0.025 RESID 146 (C): 0.673 0.255 ----- ----- ----- 0.287 RESID 147 (P): ----- -0.112 ----- ----- ----- ----- RESID 148 (V): -2.841 0.020 ----- ----- ----- -0.245 RESID 149 (G): 2.160 ----- ----- ----- ----- 0.572 RESID 150 (K): 0.408 0.111 ----- ----- ----- 0.355 RESID 151 (P): ----- -0.100 ----- ----- ----- ----- RESID 152 (Y): -7.212 -0.004 ----- ----- ----- -0.735 RESID 153 (E): 1.562 0.081 ----- ----- ----- -0.025 RESID 154 (M): 0.774 0.221 ----- ----- ----- 0.615 RESID 155 (I): 1.535 0.032 ----- ----- ----- 0.185 RESID 156 (E): -0.984 0.183 ----- ----- ----- 0.580 RESID 157 (C): 1.412 -0.116 ----- ----- ----- 0.415 RESID 158 (C): -0.319 0.339 ----- ----- ----- 0.203 RESID 159 (S): -3.026 0.329 ----- ----- ----- 0.436 RESID 160 (T): -1.440 0.237 ----- ----- ----- 0.288 RESID 161 (D): -5.051 0.503 ----- ----- ----- -0.241 RESID 162 (K): -2.349 -0.223 ----- ----- ----- 1.177 RESID 163 (C): -2.856 0.286 ----- ----- ----- -0.610 RESID 164 (N): 5.590 -0.115 ----- ----- ----- 1.386 DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 61 Average Difference: 0.156 +/- 2.942 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 68 Average Difference: -0.110 +/- 0.294 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: 0.522 ppm Count: 61 Average Difference: -0.096 +/- 0.518 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 123.038 5.450 RESID 101 (L): HA 4.722 4.722 4.926 -0.204 RESID 101 (L): H 8.706 8.706 8.608 0.098 RESID 102 (T): N 117.086 117.086 120.271 -3.185 RESID 102 (T): HA 5.198 5.198 4.996 0.202 RESID 102 (T): H 7.729 7.729 8.334 -0.605 RESID 103 (C): N 119.021 119.021 124.311 -5.290 RESID 103 (C): HA 5.128 5.128 4.797 0.331 RESID 103 (C): H 8.514 8.514 9.203 -0.689 RESID 104 (L): N 123.028 123.028 121.618 1.410 RESID 104 (L): HA 4.811 4.811 4.637 0.174 RESID 104 (L): H 9.147 9.147 8.382 0.765 RESID 105 (N): N 119.029 119.029 119.113 -0.084 RESID 105 (N): HA 4.806 4.806 4.897 -0.091 RESID 105 (N): H 8.611 8.611 8.661 -0.050 RESID 106 (C): N 117.427 117.427 116.382 1.045 RESID 106 (C): HA 5.227 5.227 4.893 0.334 RESID 106 (C): H 7.210 7.210 7.891 -0.681 RESID 107 (P): HA 5.064 5.064 4.742 0.322 RESID 108 (E): N 119.996 119.996 118.194 1.802 RESID 108 (E): HA 4.576 4.576 4.319 0.257 RESID 108 (E): H 7.777 7.777 8.325 -0.548 RESID 109 (M): N 121.587 121.587 121.372 0.215 RESID 109 (M): HA 3.879 3.879 4.209 -0.330 RESID 109 (M): H 8.954 8.954 8.720 0.234 RESID 110 (F): N 114.224 114.224 120.311 -6.087 RESID 110 (F): HA 4.947 4.947 4.573 0.374 RESID 110 (F): H 7.943 7.943 8.341 -0.398 RESID 111 (C): N 117.718 117.718 118.042 -0.324 RESID 111 (C): HA 4.853 4.853 4.883 -0.030 RESID 111 (C): H 8.141 8.141 7.850 0.291 RESID 112 (G): N 106.232 106.232 105.776 0.456 RESID 112 (G): H 8.738 8.738 8.514 0.224 RESID 113 (K): N 123.354 123.354 123.662 -0.308 RESID 113 (K): HA 4.391 4.391 4.658 -0.267 RESID 113 (K): H 7.064 7.064 7.748 -0.684 RESID 114 (F): N 117.507 117.507 120.585 -3.078 RESID 114 (F): HA 5.344 5.344 5.249 0.095 RESID 114 (F): H 7.823 7.823 8.139 -0.316 RESID 115 (Q): N 117.426 117.426 118.206 -0.780 RESID 115 (Q): HA 4.788 4.788 4.645 0.143 RESID 115 (Q): H 9.044 9.044 9.141 -0.097 RESID 116 (I): N 124.941 124.941 123.152 1.789 RESID 116 (I): HA 4.367 4.367 4.521 -0.154 RESID 116 (I): H 8.705 8.705 8.426 0.279 RESID 117 (C): N 127.674 127.674 127.695 -0.021 RESID 117 (C): HA 4.848 4.848 4.592 0.256 RESID 117 (C): H 9.103 9.103 9.080 0.023 RESID 118 (R): N 120.976 120.976 123.956 -2.980 RESID 118 (R): HA 4.512 4.512 4.605 -0.093 RESID 118 (R): H 8.396 8.396 8.634 -0.238 RESID 119 (N): N 119.240 119.240 118.378 0.862 RESID 119 (N): HA 4.560 4.560 4.464 0.096 RESID 119 (N): H 8.836 8.836 8.480 0.356 RESID 120 (G): N 111.230 111.230 107.714 3.516 RESID 120 (G): H 8.755 8.755 8.648 0.107 RESID 121 (E): N 119.650 119.650 120.081 -0.431 RESID 121 (E): HA 4.250 4.250 4.702 -0.452 RESID 121 (E): H 8.158 8.158 7.632 0.526 RESID 122 (K): N 120.471 120.471 121.225 -0.754 RESID 122 (K): HA 4.559 4.559 4.502 0.057 RESID 122 (K): H 7.622 7.622 8.656 -1.034 RESID 123 (I): N 118.223 118.223 113.989 4.234 RESID 123 (I): HA 4.756 4.756 4.633 0.123 RESID 123 (I): H 8.142 8.142 7.738 0.404 RESID 124 (C): N 118.872 118.872 119.946 -1.074 RESID 124 (C): HA 5.985 5.985 5.536 0.449 RESID 124 (C): H 9.196 9.196 8.819 0.377 RESID 125 (F): N 116.458 116.458 114.983 1.475 RESID 125 (F): HA 6.317 6.317 5.713 0.604 RESID 125 (F): H 8.958 8.958 8.776 0.182 RESID 126 (K): N 125.559 125.559 122.101 3.458 RESID 126 (K): HA 5.151 5.151 4.961 0.190 RESID 126 (K): H 9.109 9.109 8.695 0.414 RESID 127 (K): N 124.796 124.796 126.668 -1.872 RESID 127 (K): HA 5.217 5.217 5.097 0.120 RESID 127 (K): H 9.498 9.498 8.403 1.095 RESID 128 (L): N 126.430 126.430 122.374 4.056 RESID 128 (L): HA 4.441 4.441 3.578 0.863 RESID 128 (L): H 9.105 9.105 8.465 0.640 RESID 129 (H): N 124.315 124.315 125.549 -1.234 RESID 129 (H): HA 4.930 4.930 4.523 0.407 RESID 129 (H): H 9.123 9.123 8.052 1.071 RESID 130 (Q): N 120.311 120.311 115.722 4.589 RESID 130 (Q): HA 4.384 4.384 4.499 -0.115 RESID 130 (Q): H 8.246 8.246 7.729 0.517 RESID 131 (R): N 123.995 123.995 124.161 -0.166 RESID 131 (R): HA 4.290 4.290 4.344 -0.054 RESID 131 (R): H 8.510 8.510 8.797 -0.287 RESID 132 (R): N 121.592 121.592 118.725 2.867 RESID 132 (R): HA 4.308 4.308 4.436 -0.128 RESID 132 (R): H 8.183 8.183 7.936 0.247 RESID 133 (A): N 124.315 124.315 123.396 0.919 RESID 133 (A): HA 4.236 4.236 4.419 -0.183 RESID 133 (A): H 8.249 8.249 7.586 0.663 RESID 134 (L): N 119.576 119.576 117.272 2.304 RESID 134 (L): HA 4.265 4.265 4.258 0.007 RESID 134 (L): H 8.146 8.146 8.697 -0.551 RESID 135 (S): N 113.103 113.103 112.674 0.429 RESID 135 (S): HA 4.504 4.504 4.656 -0.152 RESID 135 (S): H 7.980 7.980 7.568 0.412 RESID 136 (W): N 123.354 123.354 121.011 2.343 RESID 136 (W): HA 4.853 4.853 4.550 0.303 RESID 136 (W): H 8.027 8.027 8.708 -0.681 RESID 137 (R): N 120.614 120.614 121.184 -0.570 RESID 137 (R): HA 4.674 4.674 4.910 -0.236 RESID 137 (R): H 7.991 7.991 8.757 -0.766 RESID 138 (Y): N 119.354 119.354 120.822 -1.468 RESID 138 (Y): HA 5.414 5.414 5.028 0.386 RESID 138 (Y): H 9.191 9.191 8.520 0.671 RESID 139 (I): N 119.510 119.510 123.219 -3.709 RESID 139 (I): HA 4.318 4.318 4.417 -0.099 RESID 139 (I): H 9.104 9.104 9.093 0.011 RESID 140 (R): N 125.596 125.596 125.859 -0.263 RESID 140 (R): HA 4.816 4.816 5.086 -0.270 RESID 140 (R): H 8.393 8.393 8.103 0.290 RESID 141 (G): N 103.964 103.964 109.895 -5.931 RESID 141 (G): H 6.307 6.307 7.538 -1.231 RESID 142 (C): N 117.908 117.908 119.529 -1.621 RESID 142 (C): HA 5.756 5.756 5.046 0.710 RESID 142 (C): H 8.184 8.184 8.612 -0.428 RESID 143 (A): N 121.268 121.268 123.921 -2.653 RESID 143 (A): HA 4.795 4.795 5.021 -0.226 RESID 143 (A): H 9.508 9.508 8.875 0.633 RESID 144 (D): N 118.068 118.068 118.466 -0.398 RESID 144 (D): HA 4.892 4.892 4.670 0.222 RESID 144 (D): H 9.030 9.030 8.674 0.356 RESID 145 (T): N 108.476 108.476 109.369 -0.893 RESID 145 (T): HA 4.422 4.422 4.283 0.139 RESID 145 (T): H 7.401 7.401 7.560 -0.159 RESID 146 (C): N 123.516 123.516 122.602 0.914 RESID 146 (C): HA 4.713 4.713 4.314 0.399 RESID 146 (C): H 8.850 8.850 8.464 0.386 RESID 147 (P): HA 4.256 4.256 4.401 -0.145 RESID 148 (V): N 118.686 118.686 121.944 -3.258 RESID 148 (V): HA 4.086 4.086 3.886 0.200 RESID 148 (V): H 7.857 7.857 8.160 -0.303 RESID 149 (G): N 113.423 113.423 114.095 -0.672 RESID 149 (G): H 8.357 8.357 8.286 0.071 RESID 150 (K): N 121.492 121.492 121.741 -0.249 RESID 150 (K): HA 4.627 4.627 4.833 -0.206 RESID 150 (K): H 8.574 8.574 8.339 0.235 RESID 151 (P): HA 4.342 4.342 4.472 -0.130 RESID 152 (Y): N 111.257 111.257 118.669 -7.412 RESID 152 (Y): HA 4.524 4.524 4.596 -0.072 RESID 152 (Y): H 7.127 7.127 8.353 -1.226 RESID 153 (E): N 119.670 119.670 119.177 0.493 RESID 153 (E): HA 4.407 4.407 3.941 0.466 RESID 153 (E): H 7.603 7.603 7.852 -0.249 RESID 154 (M): N 117.748 117.748 116.273 1.475 RESID 154 (M): HA 4.335 4.335 3.995 0.340 RESID 154 (M): H 8.052 8.052 7.346 0.706 RESID 155 (I): N 121.057 121.057 118.603 2.454 RESID 155 (I): HA 4.544 4.544 4.168 0.376 RESID 155 (I): H 8.393 8.393 8.226 0.167 RESID 156 (E): N 127.999 127.999 128.918 -0.919 RESID 156 (E): HA 4.872 4.872 4.507 0.365 RESID 156 (E): H 8.994 8.994 8.314 0.680 RESID 157 (C): N 123.034 123.034 121.596 1.438 RESID 157 (C): HA 5.518 5.518 5.638 -0.120 RESID 157 (C): H 9.029 9.029 8.553 0.476 RESID 158 (C): N 119.670 119.670 119.680 -0.010 RESID 158 (C): HA 5.171 5.171 4.957 0.214 RESID 158 (C): H 9.344 9.344 9.099 0.245 RESID 159 (S): N 114.684 114.684 116.060 -1.376 RESID 159 (S): HA 5.112 5.112 4.762 0.350 RESID 159 (S): H 9.064 9.064 8.503 0.561 RESID 160 (T): N 111.828 111.828 112.359 -0.531 RESID 160 (T): HA 4.784 4.784 4.506 0.278 RESID 160 (T): H 7.626 7.626 7.466 0.160 RESID 161 (D): N 118.279 118.279 123.323 -5.044 RESID 161 (D): HA 4.856 4.856 4.397 0.459 RESID 161 (D): H 8.332 8.332 8.538 -0.206 RESID 162 (K): N 116.091 116.091 118.193 -2.102 RESID 162 (K): HA 3.452 3.452 3.739 -0.287 RESID 162 (K): H 9.460 9.460 8.378 1.082 RESID 163 (C): N 111.859 111.859 115.299 -3.440 RESID 163 (C): HA 4.416 4.416 4.227 0.189 RESID 163 (C): H 7.751 7.751 8.475 -0.724 RESID 164 (N): N 122.713 122.713 116.899 5.814 RESID 164 (N): HA 4.684 4.684 4.814 -0.130 RESID 164 (N): H 9.396 9.396 8.223 1.173 N HA C CA CB H RESID 102 (T): -3.185 0.202 ----- ----- ----- -0.605 RESID 103 (C): -5.290 0.331 ----- ----- ----- -0.689 RESID 104 (L): 1.410 0.174 ----- ----- ----- 0.765 RESID 105 (N): -0.084 -0.091 ----- ----- ----- -0.050 RESID 106 (C): 1.045 0.334 ----- ----- ----- -0.681 RESID 107 (P): ----- 0.322 ----- ----- ----- ----- RESID 108 (E): 1.802 0.257 ----- ----- ----- -0.548 RESID 109 (M): 0.215 -0.330 ----- ----- ----- 0.234 RESID 110 (F): -6.087 0.374 ----- ----- ----- -0.398 RESID 111 (C): -0.324 -0.030 ----- ----- ----- 0.291 RESID 112 (G): 0.456 ----- ----- ----- ----- 0.224 RESID 113 (K): -0.308 -0.267 ----- ----- ----- -0.684 RESID 114 (F): -3.078 0.095 ----- ----- ----- -0.316 RESID 115 (Q): -0.780 0.143 ----- ----- ----- -0.097 RESID 116 (I): 1.789 -0.154 ----- ----- ----- 0.279 RESID 117 (C): -0.021 0.256 ----- ----- ----- 0.023 RESID 118 (R): -2.980 -0.093 ----- ----- ----- -0.238 RESID 119 (N): 0.862 0.096 ----- ----- ----- 0.356 RESID 120 (G): 3.516 ----- ----- ----- ----- 0.107 RESID 121 (E): -0.431 -0.452 ----- ----- ----- 0.526 RESID 122 (K): -0.754 0.057 ----- ----- ----- -1.034 RESID 123 (I): 4.234 0.123 ----- ----- ----- 0.404 RESID 124 (C): -1.074 0.449 ----- ----- ----- 0.377 RESID 125 (F): 1.475 0.604 ----- ----- ----- 0.182 RESID 126 (K): 3.458 0.190 ----- ----- ----- 0.414 RESID 127 (K): -1.872 0.120 ----- ----- ----- 1.095 RESID 128 (L): 4.056 0.863 ----- ----- ----- 0.640 RESID 129 (H): -1.234 0.407 ----- ----- ----- 1.071 RESID 130 (Q): 4.589 -0.115 ----- ----- ----- 0.517 RESID 131 (R): -0.166 -0.054 ----- ----- ----- -0.287 RESID 132 (R): 2.867 -0.128 ----- ----- ----- 0.247 RESID 133 (A): 0.919 -0.183 ----- ----- ----- 0.663 RESID 134 (L): 2.304 0.007 ----- ----- ----- -0.551 RESID 135 (S): 0.429 -0.152 ----- ----- ----- 0.412 RESID 136 (W): 2.343 0.303 ----- ----- ----- -0.681 RESID 137 (R): -0.570 -0.236 ----- ----- ----- -0.766 RESID 138 (Y): -1.468 0.386 ----- ----- ----- 0.671 RESID 139 (I): -3.709 -0.099 ----- ----- ----- 0.011 RESID 140 (R): -0.263 -0.270 ----- ----- ----- 0.290 RESID 141 (G): -5.931 ----- ----- ----- ----- -1.231 RESID 142 (C): -1.621 0.710 ----- ----- ----- -0.428 RESID 143 (A): -2.653 -0.226 ----- ----- ----- 0.633 RESID 144 (D): -0.398 0.222 ----- ----- ----- 0.356 RESID 145 (T): -0.893 0.139 ----- ----- ----- -0.159 RESID 146 (C): 0.914 0.399 ----- ----- ----- 0.386 RESID 147 (P): ----- -0.145 ----- ----- ----- ----- RESID 148 (V): -3.258 0.200 ----- ----- ----- -0.303 RESID 149 (G): -0.672 ----- ----- ----- ----- 0.071 RESID 150 (K): -0.249 -0.206 ----- ----- ----- 0.235 RESID 151 (P): ----- -0.130 ----- ----- ----- ----- RESID 152 (Y): -7.412 -0.072 ----- ----- ----- -1.226 RESID 153 (E): 0.493 0.466 ----- ----- ----- -0.249 RESID 154 (M): 1.475 0.340 ----- ----- ----- 0.706 RESID 155 (I): 2.454 0.376 ----- ----- ----- 0.167 RESID 156 (E): -0.919 0.365 ----- ----- ----- 0.680 RESID 157 (C): 1.438 -0.120 ----- ----- ----- 0.476 RESID 158 (C): -0.010 0.214 ----- ----- ----- 0.245 RESID 159 (S): -1.376 0.350 ----- ----- ----- 0.561 RESID 160 (T): -0.531 0.278 ----- ----- ----- 0.160 RESID 161 (D): -5.044 0.459 ----- ----- ----- -0.206 RESID 162 (K): -2.102 -0.287 ----- ----- ----- 1.082 RESID 163 (C): -3.440 0.189 ----- ----- ----- -0.724 RESID 164 (N): 5.814 -0.130 ----- ----- ----- 1.173 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 61 Average Difference: 0.236 +/- 2.763 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 68 Average Difference: -0.103 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 61 Average Difference: -0.077 +/- 0.569 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 122.602 5.886 RESID 101 (L): HA 4.722 4.722 4.911 -0.189 RESID 101 (L): H 8.706 8.706 8.415 0.291 RESID 102 (T): N 117.086 117.086 119.632 -2.546 RESID 102 (T): HA 5.198 5.198 5.081 0.117 RESID 102 (T): H 7.729 7.729 8.246 -0.517 RESID 103 (C): N 119.021 119.021 124.055 -5.034 RESID 103 (C): HA 5.128 5.128 4.802 0.326 RESID 103 (C): H 8.514 8.514 9.185 -0.671 RESID 104 (L): N 123.028 123.028 121.813 1.215 RESID 104 (L): HA 4.811 4.811 4.587 0.224 RESID 104 (L): H 9.147 9.147 8.304 0.843 RESID 105 (N): N 119.029 119.029 117.486 1.543 RESID 105 (N): HA 4.806 4.806 4.974 -0.168 RESID 105 (N): H 8.611 8.611 8.729 -0.118 RESID 106 (C): N 117.427 117.427 115.655 1.772 RESID 106 (C): HA 5.227 5.227 4.955 0.272 RESID 106 (C): H 7.210 7.210 7.857 -0.647 RESID 107 (P): HA 5.064 5.064 4.759 0.305 RESID 108 (E): N 119.996 119.996 117.741 2.255 RESID 108 (E): HA 4.576 4.576 4.346 0.230 RESID 108 (E): H 7.777 7.777 8.132 -0.355 RESID 109 (M): N 121.587 121.587 121.026 0.561 RESID 109 (M): HA 3.879 3.879 4.211 -0.332 RESID 109 (M): H 8.954 8.954 8.580 0.374 RESID 110 (F): N 114.224 114.224 120.165 -5.941 RESID 110 (F): HA 4.947 4.947 4.493 0.454 RESID 110 (F): H 7.943 7.943 8.460 -0.517 RESID 111 (C): N 117.718 117.718 116.766 0.952 RESID 111 (C): HA 4.853 4.853 4.881 -0.028 RESID 111 (C): H 8.141 8.141 7.640 0.501 RESID 112 (G): N 106.232 106.232 108.434 -2.202 RESID 112 (G): H 8.738 8.738 8.564 0.174 RESID 113 (K): N 123.354 123.354 123.835 -0.481 RESID 113 (K): HA 4.391 4.391 4.639 -0.248 RESID 113 (K): H 7.064 7.064 7.757 -0.693 RESID 114 (F): N 117.507 117.507 120.368 -2.861 RESID 114 (F): HA 5.344 5.344 5.219 0.125 RESID 114 (F): H 7.823 7.823 7.928 -0.105 RESID 115 (Q): N 117.426 117.426 116.776 0.650 RESID 115 (Q): HA 4.788 4.788 4.786 0.002 RESID 115 (Q): H 9.044 9.044 9.236 -0.192 RESID 116 (I): N 124.941 124.941 121.472 3.469 RESID 116 (I): HA 4.367 4.367 4.654 -0.287 RESID 116 (I): H 8.705 8.705 8.500 0.205 RESID 117 (C): N 127.674 127.674 127.851 -0.177 RESID 117 (C): HA 4.848 4.848 4.580 0.268 RESID 117 (C): H 9.103 9.103 8.932 0.171 RESID 118 (R): N 120.976 120.976 123.683 -2.707 RESID 118 (R): HA 4.512 4.512 4.565 -0.053 RESID 118 (R): H 8.396 8.396 8.568 -0.172 RESID 119 (N): N 119.240 119.240 118.512 0.728 RESID 119 (N): HA 4.560 4.560 4.501 0.059 RESID 119 (N): H 8.836 8.836 8.467 0.369 RESID 120 (G): N 111.230 111.230 108.539 2.691 RESID 120 (G): H 8.755 8.755 8.588 0.167 RESID 121 (E): N 119.650 119.650 119.648 0.002 RESID 121 (E): HA 4.250 4.250 4.701 -0.451 RESID 121 (E): H 8.158 8.158 7.653 0.505 RESID 122 (K): N 120.471 120.471 120.429 0.042 RESID 122 (K): HA 4.559 4.559 4.561 -0.002 RESID 122 (K): H 7.622 7.622 8.626 -1.004 RESID 123 (I): N 118.223 118.223 114.135 4.088 RESID 123 (I): HA 4.756 4.756 4.635 0.121 RESID 123 (I): H 8.142 8.142 7.735 0.407 RESID 124 (C): N 118.872 118.872 120.169 -1.297 RESID 124 (C): HA 5.985 5.985 5.574 0.411 RESID 124 (C): H 9.196 9.196 8.788 0.408 RESID 125 (F): N 116.458 116.458 114.410 2.048 RESID 125 (F): HA 6.317 6.317 5.539 0.778 RESID 125 (F): H 8.958 8.958 8.783 0.175 RESID 126 (K): N 125.559 125.559 122.639 2.920 RESID 126 (K): HA 5.151 5.151 4.755 0.396 RESID 126 (K): H 9.109 9.109 8.499 0.610 RESID 127 (K): N 124.796 124.796 125.944 -1.148 RESID 127 (K): HA 5.217 5.217 5.384 -0.167 RESID 127 (K): H 9.498 9.498 8.148 1.350 RESID 128 (L): N 126.430 126.430 120.794 5.636 RESID 128 (L): HA 4.441 4.441 3.090 1.351 RESID 128 (L): H 9.105 9.105 8.506 0.599 RESID 129 (H): N 124.315 124.315 123.092 1.223 RESID 129 (H): HA 4.930 4.930 4.551 0.379 RESID 129 (H): H 9.123 9.123 8.368 0.755 RESID 130 (Q): N 120.311 120.311 115.295 5.016 RESID 130 (Q): HA 4.384 4.384 4.468 -0.084 RESID 130 (Q): H 8.246 8.246 7.830 0.416 RESID 131 (R): N 123.995 123.995 122.139 1.856 RESID 131 (R): HA 4.290 4.290 4.230 0.060 RESID 131 (R): H 8.510 8.510 8.644 -0.134 RESID 132 (R): N 121.592 121.592 119.145 2.447 RESID 132 (R): HA 4.308 4.308 4.154 0.154 RESID 132 (R): H 8.183 8.183 8.201 -0.018 RESID 133 (A): N 124.315 124.315 122.230 2.085 RESID 133 (A): HA 4.236 4.236 4.243 -0.007 RESID 133 (A): H 8.249 8.249 7.657 0.592 RESID 134 (L): N 119.576 119.576 122.946 -3.370 RESID 134 (L): HA 4.265 4.265 4.338 -0.073 RESID 134 (L): H 8.146 8.146 8.177 -0.031 RESID 135 (S): N 113.103 113.103 116.434 -3.331 RESID 135 (S): HA 4.504 4.504 4.418 0.086 RESID 135 (S): H 7.980 7.980 7.843 0.137 RESID 136 (W): N 123.354 123.354 126.759 -3.405 RESID 136 (W): HA 4.853 4.853 4.544 0.309 RESID 136 (W): H 8.027 8.027 8.539 -0.512 RESID 137 (R): N 120.614 120.614 125.662 -5.048 RESID 137 (R): HA 4.674 4.674 4.789 -0.115 RESID 137 (R): H 7.991 7.991 7.840 0.151 RESID 138 (Y): N 119.354 119.354 120.645 -1.291 RESID 138 (Y): HA 5.414 5.414 4.974 0.440 RESID 138 (Y): H 9.191 9.191 8.819 0.372 RESID 139 (I): N 119.510 119.510 123.419 -3.909 RESID 139 (I): HA 4.318 4.318 4.257 0.061 RESID 139 (I): H 9.104 9.104 8.895 0.209 RESID 140 (R): N 125.596 125.596 126.477 -0.881 RESID 140 (R): HA 4.816 4.816 5.010 -0.194 RESID 140 (R): H 8.393 8.393 8.081 0.312 RESID 141 (G): N 103.964 103.964 109.952 -5.988 RESID 141 (G): H 6.307 6.307 7.533 -1.226 RESID 142 (C): N 117.908 117.908 119.641 -1.733 RESID 142 (C): HA 5.756 5.756 5.021 0.735 RESID 142 (C): H 8.184 8.184 8.661 -0.477 RESID 143 (A): N 121.268 121.268 124.402 -3.134 RESID 143 (A): HA 4.795 4.795 4.991 -0.196 RESID 143 (A): H 9.508 9.508 8.978 0.530 RESID 144 (D): N 118.068 118.068 118.196 -0.128 RESID 144 (D): HA 4.892 4.892 4.677 0.215 RESID 144 (D): H 9.030 9.030 8.622 0.408 RESID 145 (T): N 108.476 108.476 109.370 -0.894 RESID 145 (T): HA 4.422 4.422 4.274 0.148 RESID 145 (T): H 7.401 7.401 7.546 -0.145 RESID 146 (C): N 123.516 123.516 122.754 0.762 RESID 146 (C): HA 4.713 4.713 4.337 0.376 RESID 146 (C): H 8.850 8.850 8.472 0.378 RESID 147 (P): HA 4.256 4.256 4.429 -0.173 RESID 148 (V): N 118.686 118.686 122.196 -3.510 RESID 148 (V): HA 4.086 4.086 3.974 0.112 RESID 148 (V): H 7.857 7.857 8.219 -0.362 RESID 149 (G): N 113.423 113.423 113.073 0.350 RESID 149 (G): H 8.357 8.357 7.950 0.407 RESID 150 (K): N 121.492 121.492 121.112 0.380 RESID 150 (K): HA 4.627 4.627 4.557 0.070 RESID 150 (K): H 8.574 8.574 8.266 0.308 RESID 151 (P): HA 4.342 4.342 4.490 -0.148 RESID 152 (Y): N 111.257 111.257 119.987 -8.730 RESID 152 (Y): HA 4.524 4.524 4.350 0.174 RESID 152 (Y): H 7.127 7.127 8.148 -1.021 RESID 153 (E): N 119.670 119.670 115.535 4.135 RESID 153 (E): HA 4.407 4.407 4.270 0.137 RESID 153 (E): H 7.603 7.603 8.426 -0.823 RESID 154 (M): N 117.748 117.748 115.978 1.770 RESID 154 (M): HA 4.335 4.335 4.021 0.314 RESID 154 (M): H 8.052 8.052 7.475 0.577 RESID 155 (I): N 121.057 121.057 118.725 2.332 RESID 155 (I): HA 4.544 4.544 4.124 0.420 RESID 155 (I): H 8.393 8.393 8.336 0.057 RESID 156 (E): N 127.999 127.999 129.151 -1.152 RESID 156 (E): HA 4.872 4.872 4.589 0.283 RESID 156 (E): H 8.994 8.994 8.084 0.910 RESID 157 (C): N 123.034 123.034 121.594 1.440 RESID 157 (C): HA 5.518 5.518 5.668 -0.150 RESID 157 (C): H 9.029 9.029 8.584 0.445 RESID 158 (C): N 119.670 119.670 120.117 -0.447 RESID 158 (C): HA 5.171 5.171 4.933 0.238 RESID 158 (C): H 9.344 9.344 9.157 0.187 RESID 159 (S): N 114.684 114.684 116.607 -1.923 RESID 159 (S): HA 5.112 5.112 4.792 0.320 RESID 159 (S): H 9.064 9.064 8.596 0.468 RESID 160 (T): N 111.828 111.828 112.873 -1.045 RESID 160 (T): HA 4.784 4.784 4.594 0.190 RESID 160 (T): H 7.626 7.626 7.410 0.216 RESID 161 (D): N 118.279 118.279 123.210 -4.931 RESID 161 (D): HA 4.856 4.856 4.364 0.492 RESID 161 (D): H 8.332 8.332 8.545 -0.213 RESID 162 (K): N 116.091 116.091 118.376 -2.285 RESID 162 (K): HA 3.452 3.452 3.695 -0.243 RESID 162 (K): H 9.460 9.460 8.107 1.353 RESID 163 (C): N 111.859 111.859 115.715 -3.856 RESID 163 (C): HA 4.416 4.416 4.149 0.267 RESID 163 (C): H 7.751 7.751 8.435 -0.684 RESID 164 (N): N 122.713 122.713 117.597 5.116 RESID 164 (N): HA 4.684 4.684 4.616 0.068 RESID 164 (N): H 9.396 9.396 8.148 1.248 N HA C CA CB H RESID 102 (T): -2.546 0.117 ----- ----- ----- -0.517 RESID 103 (C): -5.034 0.326 ----- ----- ----- -0.671 RESID 104 (L): 1.215 0.224 ----- ----- ----- 0.843 RESID 105 (N): 1.543 -0.168 ----- ----- ----- -0.118 RESID 106 (C): 1.772 0.272 ----- ----- ----- -0.647 RESID 107 (P): ----- 0.305 ----- ----- ----- ----- RESID 108 (E): 2.255 0.230 ----- ----- ----- -0.355 RESID 109 (M): 0.561 -0.332 ----- ----- ----- 0.374 RESID 110 (F): -5.941 0.454 ----- ----- ----- -0.517 RESID 111 (C): 0.952 -0.028 ----- ----- ----- 0.501 RESID 112 (G): -2.202 ----- ----- ----- ----- 0.174 RESID 113 (K): -0.481 -0.248 ----- ----- ----- -0.693 RESID 114 (F): -2.861 0.125 ----- ----- ----- -0.105 RESID 115 (Q): 0.650 0.002 ----- ----- ----- -0.192 RESID 116 (I): 3.469 -0.287 ----- ----- ----- 0.205 RESID 117 (C): -0.177 0.268 ----- ----- ----- 0.171 RESID 118 (R): -2.707 -0.053 ----- ----- ----- -0.172 RESID 119 (N): 0.728 0.059 ----- ----- ----- 0.369 RESID 120 (G): 2.691 ----- ----- ----- ----- 0.167 RESID 121 (E): 0.002 -0.451 ----- ----- ----- 0.505 RESID 122 (K): 0.042 -0.002 ----- ----- ----- -1.004 RESID 123 (I): 4.088 0.121 ----- ----- ----- 0.407 RESID 124 (C): -1.297 0.411 ----- ----- ----- 0.408 RESID 125 (F): 2.048 0.778 ----- ----- ----- 0.175 RESID 126 (K): 2.920 0.396 ----- ----- ----- 0.610 RESID 127 (K): -1.148 -0.167 ----- ----- ----- 1.350 RESID 128 (L): 5.636 1.351 ----- ----- ----- 0.599 RESID 129 (H): 1.223 0.379 ----- ----- ----- 0.755 RESID 130 (Q): 5.016 -0.084 ----- ----- ----- 0.416 RESID 131 (R): 1.856 0.060 ----- ----- ----- -0.134 RESID 132 (R): 2.447 0.154 ----- ----- ----- -0.018 RESID 133 (A): 2.085 -0.007 ----- ----- ----- 0.592 RESID 134 (L): -3.370 -0.073 ----- ----- ----- -0.031 RESID 135 (S): -3.331 0.086 ----- ----- ----- 0.137 RESID 136 (W): -3.405 0.309 ----- ----- ----- -0.512 RESID 137 (R): -5.048 -0.115 ----- ----- ----- 0.151 RESID 138 (Y): -1.291 0.440 ----- ----- ----- 0.372 RESID 139 (I): -3.909 0.061 ----- ----- ----- 0.209 RESID 140 (R): -0.881 -0.194 ----- ----- ----- 0.312 RESID 141 (G): -5.988 ----- ----- ----- ----- -1.226 RESID 142 (C): -1.733 0.735 ----- ----- ----- -0.477 RESID 143 (A): -3.134 -0.196 ----- ----- ----- 0.530 RESID 144 (D): -0.128 0.215 ----- ----- ----- 0.408 RESID 145 (T): -0.894 0.148 ----- ----- ----- -0.145 RESID 146 (C): 0.762 0.376 ----- ----- ----- 0.378 RESID 147 (P): ----- -0.173 ----- ----- ----- ----- RESID 148 (V): -3.510 0.112 ----- ----- ----- -0.362 RESID 149 (G): 0.350 ----- ----- ----- ----- 0.407 RESID 150 (K): 0.380 0.070 ----- ----- ----- 0.308 RESID 151 (P): ----- -0.148 ----- ----- ----- ----- RESID 152 (Y): -8.730 0.174 ----- ----- ----- -1.021 RESID 153 (E): 4.135 0.137 ----- ----- ----- -0.823 RESID 154 (M): 1.770 0.314 ----- ----- ----- 0.577 RESID 155 (I): 2.332 0.420 ----- ----- ----- 0.057 RESID 156 (E): -1.152 0.283 ----- ----- ----- 0.910 RESID 157 (C): 1.440 -0.150 ----- ----- ----- 0.445 RESID 158 (C): -0.447 0.238 ----- ----- ----- 0.187 RESID 159 (S): -1.923 0.320 ----- ----- ----- 0.468 RESID 160 (T): -1.045 0.190 ----- ----- ----- 0.216 RESID 161 (D): -4.931 0.492 ----- ----- ----- -0.213 RESID 162 (K): -2.285 -0.243 ----- ----- ----- 1.353 RESID 163 (C): -3.856 0.267 ----- ----- ----- -0.684 RESID 164 (N): 5.116 0.068 ----- ----- ----- 1.248 DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 61 Average Difference: 0.328 +/- 3.095 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 68 Average Difference: -0.128 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 61 Average Difference: -0.114 +/- 0.558 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 122.243 6.245 RESID 101 (L): HA 4.722 4.722 4.914 -0.192 RESID 101 (L): H 8.706 8.706 8.584 0.122 RESID 102 (T): N 117.086 117.086 119.691 -2.605 RESID 102 (T): HA 5.198 5.198 4.943 0.255 RESID 102 (T): H 7.729 7.729 8.353 -0.624 RESID 103 (C): N 119.021 119.021 124.296 -5.275 RESID 103 (C): HA 5.128 5.128 4.794 0.334 RESID 103 (C): H 8.514 8.514 9.152 -0.638 RESID 104 (L): N 123.028 123.028 121.286 1.742 RESID 104 (L): HA 4.811 4.811 4.541 0.270 RESID 104 (L): H 9.147 9.147 8.309 0.838 RESID 105 (N): N 119.029 119.029 118.022 1.007 RESID 105 (N): HA 4.806 4.806 4.885 -0.079 RESID 105 (N): H 8.611 8.611 8.768 -0.157 RESID 106 (C): N 117.427 117.427 116.073 1.354 RESID 106 (C): HA 5.227 5.227 4.897 0.330 RESID 106 (C): H 7.210 7.210 7.890 -0.680 RESID 107 (P): HA 5.064 5.064 4.698 0.366 RESID 108 (E): N 119.996 119.996 118.161 1.835 RESID 108 (E): HA 4.576 4.576 4.372 0.204 RESID 108 (E): H 7.777 7.777 8.244 -0.467 RESID 109 (M): N 121.587 121.587 120.996 0.591 RESID 109 (M): HA 3.879 3.879 4.342 -0.463 RESID 109 (M): H 8.954 8.954 8.934 0.020 RESID 110 (F): N 114.224 114.224 119.586 -5.362 RESID 110 (F): HA 4.947 4.947 4.608 0.339 RESID 110 (F): H 7.943 7.943 8.583 -0.640 RESID 111 (C): N 117.718 117.718 117.384 0.334 RESID 111 (C): HA 4.853 4.853 4.827 0.026 RESID 111 (C): H 8.141 8.141 7.760 0.381 RESID 112 (G): N 106.232 106.232 105.666 0.566 RESID 112 (G): H 8.738 8.738 8.479 0.259 RESID 113 (K): N 123.354 123.354 123.792 -0.438 RESID 113 (K): HA 4.391 4.391 4.657 -0.266 RESID 113 (K): H 7.064 7.064 7.724 -0.660 RESID 114 (F): N 117.507 117.507 120.454 -2.947 RESID 114 (F): HA 5.344 5.344 5.153 0.191 RESID 114 (F): H 7.823 7.823 8.028 -0.205 RESID 115 (Q): N 117.426 117.426 118.274 -0.848 RESID 115 (Q): HA 4.788 4.788 4.657 0.131 RESID 115 (Q): H 9.044 9.044 9.063 -0.019 RESID 116 (I): N 124.941 124.941 123.489 1.452 RESID 116 (I): HA 4.367 4.367 4.515 -0.148 RESID 116 (I): H 8.705 8.705 8.443 0.263 RESID 117 (C): N 127.674 127.674 127.489 0.185 RESID 117 (C): HA 4.848 4.848 4.629 0.219 RESID 117 (C): H 9.103 9.103 8.939 0.164 RESID 118 (R): N 120.976 120.976 123.820 -2.844 RESID 118 (R): HA 4.512 4.512 4.488 0.024 RESID 118 (R): H 8.396 8.396 8.601 -0.205 RESID 119 (N): N 119.240 119.240 118.461 0.779 RESID 119 (N): HA 4.560 4.560 4.493 0.067 RESID 119 (N): H 8.836 8.836 8.496 0.340 RESID 120 (G): N 111.230 111.230 109.345 1.885 RESID 120 (G): H 8.755 8.755 8.577 0.178 RESID 121 (E): N 119.650 119.650 119.900 -0.250 RESID 121 (E): HA 4.250 4.250 4.619 -0.369 RESID 121 (E): H 8.158 8.158 7.699 0.459 RESID 122 (K): N 120.471 120.471 121.785 -1.314 RESID 122 (K): HA 4.559 4.559 4.416 0.143 RESID 122 (K): H 7.622 7.622 8.501 -0.879 RESID 123 (I): N 118.223 118.223 119.265 -1.042 RESID 123 (I): HA 4.756 4.756 4.453 0.303 RESID 123 (I): H 8.142 8.142 7.575 0.567 RESID 124 (C): N 118.872 118.872 124.941 -6.069 RESID 124 (C): HA 5.985 5.985 5.447 0.538 RESID 124 (C): H 9.196 9.196 9.019 0.177 RESID 125 (F): N 116.458 116.458 114.652 1.806 RESID 125 (F): HA 6.317 6.317 5.612 0.705 RESID 125 (F): H 8.958 8.958 8.900 0.058 RESID 126 (K): N 125.559 125.559 123.379 2.180 RESID 126 (K): HA 5.151 5.151 4.981 0.170 RESID 126 (K): H 9.109 9.109 8.794 0.315 RESID 127 (K): N 124.796 124.796 125.432 -0.636 RESID 127 (K): HA 5.217 5.217 5.579 -0.362 RESID 127 (K): H 9.498 9.498 8.378 1.120 RESID 128 (L): N 126.430 126.430 120.484 5.946 RESID 128 (L): HA 4.441 4.441 3.741 0.700 RESID 128 (L): H 9.105 9.105 8.800 0.305 RESID 129 (H): N 124.315 124.315 121.870 2.445 RESID 129 (H): HA 4.930 4.930 4.767 0.163 RESID 129 (H): H 9.123 9.123 8.772 0.351 RESID 130 (Q): N 120.311 120.311 117.368 2.943 RESID 130 (Q): HA 4.384 4.384 4.497 -0.113 RESID 130 (Q): H 8.246 8.246 7.606 0.640 RESID 131 (R): N 123.995 123.995 122.302 1.693 RESID 131 (R): HA 4.290 4.290 4.177 0.113 RESID 131 (R): H 8.510 8.510 8.728 -0.218 RESID 132 (R): N 121.592 121.592 119.569 2.023 RESID 132 (R): HA 4.308 4.308 4.087 0.221 RESID 132 (R): H 8.183 8.183 8.131 0.052 RESID 133 (A): N 124.315 124.315 119.622 4.693 RESID 133 (A): HA 4.236 4.236 4.448 -0.212 RESID 133 (A): H 8.249 8.249 7.721 0.528 RESID 134 (L): N 119.576 119.576 117.359 2.217 RESID 134 (L): HA 4.265 4.265 4.665 -0.400 RESID 134 (L): H 8.146 8.146 8.209 -0.063 RESID 135 (S): N 113.103 113.103 115.205 -2.102 RESID 135 (S): HA 4.504 4.504 4.047 0.457 RESID 135 (S): H 7.980 7.980 7.801 0.179 RESID 136 (W): N 123.354 123.354 122.232 1.122 RESID 136 (W): HA 4.853 4.853 4.659 0.194 RESID 136 (W): H 8.027 8.027 8.477 -0.450 RESID 137 (R): N 120.614 120.614 116.311 4.303 RESID 137 (R): HA 4.674 4.674 4.774 -0.100 RESID 137 (R): H 7.991 7.991 8.312 -0.321 RESID 138 (Y): N 119.354 119.354 119.205 0.149 RESID 138 (Y): HA 5.414 5.414 5.019 0.395 RESID 138 (Y): H 9.191 9.191 7.752 1.439 RESID 139 (I): N 119.510 119.510 121.320 -1.810 RESID 139 (I): HA 4.318 4.318 4.279 0.039 RESID 139 (I): H 9.104 9.104 9.036 0.068 RESID 140 (R): N 125.596 125.596 126.396 -0.800 RESID 140 (R): HA 4.816 4.816 5.096 -0.280 RESID 140 (R): H 8.393 8.393 8.469 -0.076 RESID 141 (G): N 103.964 103.964 109.333 -5.369 RESID 141 (G): H 6.307 6.307 7.545 -1.238 RESID 142 (C): N 117.908 117.908 119.178 -1.270 RESID 142 (C): HA 5.756 5.756 4.939 0.817 RESID 142 (C): H 8.184 8.184 8.607 -0.423 RESID 143 (A): N 121.268 121.268 123.037 -1.769 RESID 143 (A): HA 4.795 4.795 4.936 -0.141 RESID 143 (A): H 9.508 9.508 8.579 0.929 RESID 144 (D): N 118.068 118.068 118.172 -0.104 RESID 144 (D): HA 4.892 4.892 4.599 0.293 RESID 144 (D): H 9.030 9.030 8.923 0.107 RESID 145 (T): N 108.476 108.476 109.654 -1.178 RESID 145 (T): HA 4.422 4.422 4.287 0.135 RESID 145 (T): H 7.401 7.401 7.477 -0.076 RESID 146 (C): N 123.516 123.516 122.806 0.710 RESID 146 (C): HA 4.713 4.713 4.334 0.379 RESID 146 (C): H 8.850 8.850 8.500 0.350 RESID 147 (P): HA 4.256 4.256 4.424 -0.168 RESID 148 (V): N 118.686 118.686 122.178 -3.492 RESID 148 (V): HA 4.086 4.086 3.915 0.171 RESID 148 (V): H 7.857 7.857 8.232 -0.375 RESID 149 (G): N 113.423 113.423 112.705 0.718 RESID 149 (G): H 8.357 8.357 8.350 0.007 RESID 150 (K): N 121.492 121.492 121.051 0.441 RESID 150 (K): HA 4.627 4.627 4.485 0.142 RESID 150 (K): H 8.574 8.574 8.586 -0.012 RESID 151 (P): HA 4.342 4.342 4.436 -0.094 RESID 152 (Y): N 111.257 111.257 119.041 -7.784 RESID 152 (Y): HA 4.524 4.524 4.496 0.028 RESID 152 (Y): H 7.127 7.127 7.917 -0.790 RESID 153 (E): N 119.670 119.670 117.881 1.789 RESID 153 (E): HA 4.407 4.407 4.292 0.115 RESID 153 (E): H 7.603 7.603 7.794 -0.191 RESID 154 (M): N 117.748 117.748 115.627 2.121 RESID 154 (M): HA 4.335 4.335 4.069 0.266 RESID 154 (M): H 8.052 8.052 7.509 0.543 RESID 155 (I): N 121.057 121.057 118.952 2.105 RESID 155 (I): HA 4.544 4.544 4.039 0.505 RESID 155 (I): H 8.393 8.393 8.284 0.109 RESID 156 (E): N 127.999 127.999 129.421 -1.422 RESID 156 (E): HA 4.872 4.872 4.637 0.235 RESID 156 (E): H 8.994 8.994 8.276 0.718 RESID 157 (C): N 123.034 123.034 120.923 2.111 RESID 157 (C): HA 5.518 5.518 5.620 -0.102 RESID 157 (C): H 9.029 9.029 8.534 0.495 RESID 158 (C): N 119.670 119.670 119.806 -0.136 RESID 158 (C): HA 5.171 5.171 4.831 0.340 RESID 158 (C): H 9.344 9.344 9.060 0.284 RESID 159 (S): N 114.684 114.684 116.779 -2.095 RESID 159 (S): HA 5.112 5.112 4.756 0.356 RESID 159 (S): H 9.064 9.064 8.546 0.518 RESID 160 (T): N 111.828 111.828 113.128 -1.300 RESID 160 (T): HA 4.784 4.784 4.552 0.232 RESID 160 (T): H 7.626 7.626 7.351 0.275 RESID 161 (D): N 118.279 118.279 123.137 -4.858 RESID 161 (D): HA 4.856 4.856 4.297 0.559 RESID 161 (D): H 8.332 8.332 8.542 -0.210 RESID 162 (K): N 116.091 116.091 117.317 -1.226 RESID 162 (K): HA 3.452 3.452 3.687 -0.235 RESID 162 (K): H 9.460 9.460 8.225 1.235 RESID 163 (C): N 111.859 111.859 115.666 -3.807 RESID 163 (C): HA 4.416 4.416 4.188 0.228 RESID 163 (C): H 7.751 7.751 8.525 -0.774 RESID 164 (N): N 122.713 122.713 117.153 5.560 RESID 164 (N): HA 4.684 4.684 4.591 0.093 RESID 164 (N): H 9.396 9.396 8.267 1.129 N HA C CA CB H RESID 102 (T): -2.605 0.255 ----- ----- ----- -0.624 RESID 103 (C): -5.275 0.334 ----- ----- ----- -0.638 RESID 104 (L): 1.742 0.270 ----- ----- ----- 0.838 RESID 105 (N): 1.007 -0.079 ----- ----- ----- -0.157 RESID 106 (C): 1.354 0.330 ----- ----- ----- -0.680 RESID 107 (P): ----- 0.366 ----- ----- ----- ----- RESID 108 (E): 1.835 0.204 ----- ----- ----- -0.467 RESID 109 (M): 0.591 -0.463 ----- ----- ----- 0.020 RESID 110 (F): -5.362 0.339 ----- ----- ----- -0.640 RESID 111 (C): 0.334 0.026 ----- ----- ----- 0.381 RESID 112 (G): 0.566 ----- ----- ----- ----- 0.259 RESID 113 (K): -0.438 -0.266 ----- ----- ----- -0.660 RESID 114 (F): -2.947 0.191 ----- ----- ----- -0.205 RESID 115 (Q): -0.848 0.131 ----- ----- ----- -0.019 RESID 116 (I): 1.452 -0.148 ----- ----- ----- 0.263 RESID 117 (C): 0.185 0.219 ----- ----- ----- 0.164 RESID 118 (R): -2.844 0.024 ----- ----- ----- -0.205 RESID 119 (N): 0.779 0.067 ----- ----- ----- 0.340 RESID 120 (G): 1.885 ----- ----- ----- ----- 0.178 RESID 121 (E): -0.250 -0.369 ----- ----- ----- 0.459 RESID 122 (K): -1.314 0.143 ----- ----- ----- -0.879 RESID 123 (I): -1.042 0.303 ----- ----- ----- 0.567 RESID 124 (C): -6.069 0.538 ----- ----- ----- 0.177 RESID 125 (F): 1.806 0.705 ----- ----- ----- 0.058 RESID 126 (K): 2.180 0.170 ----- ----- ----- 0.315 RESID 127 (K): -0.636 -0.362 ----- ----- ----- 1.120 RESID 128 (L): 5.946 0.700 ----- ----- ----- 0.305 RESID 129 (H): 2.445 0.163 ----- ----- ----- 0.351 RESID 130 (Q): 2.943 -0.113 ----- ----- ----- 0.640 RESID 131 (R): 1.693 0.113 ----- ----- ----- -0.218 RESID 132 (R): 2.023 0.221 ----- ----- ----- 0.052 RESID 133 (A): 4.693 -0.212 ----- ----- ----- 0.528 RESID 134 (L): 2.217 -0.400 ----- ----- ----- -0.063 RESID 135 (S): -2.102 0.457 ----- ----- ----- 0.179 RESID 136 (W): 1.122 0.194 ----- ----- ----- -0.450 RESID 137 (R): 4.303 -0.100 ----- ----- ----- -0.321 RESID 138 (Y): 0.149 0.395 ----- ----- ----- 1.439 RESID 139 (I): -1.810 0.039 ----- ----- ----- 0.068 RESID 140 (R): -0.800 -0.280 ----- ----- ----- -0.076 RESID 141 (G): -5.369 ----- ----- ----- ----- -1.238 RESID 142 (C): -1.270 0.817 ----- ----- ----- -0.423 RESID 143 (A): -1.769 -0.141 ----- ----- ----- 0.929 RESID 144 (D): -0.104 0.293 ----- ----- ----- 0.107 RESID 145 (T): -1.178 0.135 ----- ----- ----- -0.076 RESID 146 (C): 0.710 0.379 ----- ----- ----- 0.350 RESID 147 (P): ----- -0.168 ----- ----- ----- ----- RESID 148 (V): -3.492 0.171 ----- ----- ----- -0.375 RESID 149 (G): 0.718 ----- ----- ----- ----- 0.007 RESID 150 (K): 0.441 0.142 ----- ----- ----- -0.012 RESID 151 (P): ----- -0.094 ----- ----- ----- ----- RESID 152 (Y): -7.784 0.028 ----- ----- ----- -0.790 RESID 153 (E): 1.789 0.115 ----- ----- ----- -0.191 RESID 154 (M): 2.121 0.266 ----- ----- ----- 0.543 RESID 155 (I): 2.105 0.505 ----- ----- ----- 0.109 RESID 156 (E): -1.422 0.235 ----- ----- ----- 0.718 RESID 157 (C): 2.111 -0.102 ----- ----- ----- 0.495 RESID 158 (C): -0.136 0.340 ----- ----- ----- 0.284 RESID 159 (S): -2.095 0.356 ----- ----- ----- 0.518 RESID 160 (T): -1.300 0.232 ----- ----- ----- 0.275 RESID 161 (D): -4.858 0.559 ----- ----- ----- -0.210 RESID 162 (K): -1.226 -0.235 ----- ----- ----- 1.235 RESID 163 (C): -3.807 0.228 ----- ----- ----- -0.774 RESID 164 (N): 5.560 0.093 ----- ----- ----- 1.129 DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 61 Average Difference: 0.084 +/- 2.888 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 68 Average Difference: -0.126 +/- 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: 0.545 ppm Count: 61 Average Difference: -0.084 +/- 0.543 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 122.467 6.021 RESID 101 (L): HA 4.722 4.722 4.868 -0.146 RESID 101 (L): H 8.706 8.706 8.564 0.142 RESID 102 (T): N 117.086 117.086 119.500 -2.414 RESID 102 (T): HA 5.198 5.198 4.958 0.240 RESID 102 (T): H 7.729 7.729 8.261 -0.532 RESID 103 (C): N 119.021 119.021 124.733 -5.712 RESID 103 (C): HA 5.128 5.128 4.826 0.302 RESID 103 (C): H 8.514 8.514 9.405 -0.891 RESID 104 (L): N 123.028 123.028 121.200 1.828 RESID 104 (L): HA 4.811 4.811 4.465 0.346 RESID 104 (L): H 9.147 9.147 8.254 0.893 RESID 105 (N): N 119.029 119.029 116.918 2.111 RESID 105 (N): HA 4.806 4.806 4.927 -0.121 RESID 105 (N): H 8.611 8.611 8.713 -0.102 RESID 106 (C): N 117.427 117.427 116.139 1.288 RESID 106 (C): HA 5.227 5.227 4.885 0.342 RESID 106 (C): H 7.210 7.210 8.108 -0.898 RESID 107 (P): HA 5.064 5.064 4.638 0.426 RESID 108 (E): N 119.996 119.996 118.133 1.863 RESID 108 (E): HA 4.576 4.576 4.222 0.354 RESID 108 (E): H 7.777 7.777 7.972 -0.195 RESID 109 (M): N 121.587 121.587 119.131 2.456 RESID 109 (M): HA 3.879 3.879 4.220 -0.341 RESID 109 (M): H 8.954 8.954 8.522 0.432 RESID 110 (F): N 114.224 114.224 120.110 -5.886 RESID 110 (F): HA 4.947 4.947 4.504 0.443 RESID 110 (F): H 7.943 7.943 8.290 -0.347 RESID 111 (C): N 117.718 117.718 117.814 -0.096 RESID 111 (C): HA 4.853 4.853 4.918 -0.065 RESID 111 (C): H 8.141 8.141 7.930 0.211 RESID 112 (G): N 106.232 106.232 106.214 0.018 RESID 112 (G): H 8.738 8.738 8.523 0.215 RESID 113 (K): N 123.354 123.354 123.364 -0.010 RESID 113 (K): HA 4.391 4.391 4.602 -0.211 RESID 113 (K): H 7.064 7.064 7.735 -0.671 RESID 114 (F): N 117.507 117.507 119.810 -2.303 RESID 114 (F): HA 5.344 5.344 5.066 0.278 RESID 114 (F): H 7.823 7.823 8.132 -0.309 RESID 115 (Q): N 117.426 117.426 118.232 -0.806 RESID 115 (Q): HA 4.788 4.788 4.694 0.094 RESID 115 (Q): H 9.044 9.044 9.321 -0.277 RESID 116 (I): N 124.941 124.941 123.183 1.758 RESID 116 (I): HA 4.367 4.367 4.587 -0.220 RESID 116 (I): H 8.705 8.705 8.446 0.259 RESID 117 (C): N 127.674 127.674 127.439 0.235 RESID 117 (C): HA 4.848 4.848 4.639 0.209 RESID 117 (C): H 9.103 9.103 8.721 0.382 RESID 118 (R): N 120.976 120.976 122.685 -1.709 RESID 118 (R): HA 4.512 4.512 4.697 -0.184 RESID 118 (R): H 8.396 8.396 8.507 -0.111 RESID 119 (N): N 119.240 119.240 117.884 1.356 RESID 119 (N): HA 4.560 4.560 4.493 0.067 RESID 119 (N): H 8.836 8.836 8.673 0.163 RESID 120 (G): N 111.230 111.230 108.247 2.983 RESID 120 (G): H 8.755 8.755 8.548 0.207 RESID 121 (E): N 119.650 119.650 120.142 -0.492 RESID 121 (E): HA 4.250 4.250 4.680 -0.430 RESID 121 (E): H 8.158 8.158 7.648 0.510 RESID 122 (K): N 120.471 120.471 121.753 -1.282 RESID 122 (K): HA 4.559 4.559 4.436 0.123 RESID 122 (K): H 7.622 7.622 8.593 -0.971 RESID 123 (I): N 118.223 118.223 114.872 3.351 RESID 123 (I): HA 4.756 4.756 4.635 0.121 RESID 123 (I): H 8.142 8.142 7.597 0.545 RESID 124 (C): N 118.872 118.872 120.890 -2.018 RESID 124 (C): HA 5.985 5.985 5.383 0.602 RESID 124 (C): H 9.196 9.196 8.715 0.481 RESID 125 (F): N 116.458 116.458 114.921 1.537 RESID 125 (F): HA 6.317 6.317 5.784 0.533 RESID 125 (F): H 8.958 8.958 8.915 0.043 RESID 126 (K): N 125.559 125.559 123.393 2.166 RESID 126 (K): HA 5.151 5.151 5.143 0.008 RESID 126 (K): H 9.109 9.109 9.040 0.069 RESID 127 (K): N 124.796 124.796 125.409 -0.613 RESID 127 (K): HA 5.217 5.217 5.538 -0.321 RESID 127 (K): H 9.498 9.498 8.515 0.983 RESID 128 (L): N 126.430 126.430 120.509 5.921 RESID 128 (L): HA 4.441 4.441 3.772 0.669 RESID 128 (L): H 9.105 9.105 8.712 0.393 RESID 129 (H): N 124.315 124.315 119.135 5.180 RESID 129 (H): HA 4.930 4.930 4.436 0.494 RESID 129 (H): H 9.123 9.123 8.300 0.823 RESID 130 (Q): N 120.311 120.311 115.129 5.182 RESID 130 (Q): HA 4.384 4.384 4.290 0.094 RESID 130 (Q): H 8.246 8.246 7.796 0.450 RESID 131 (R): N 123.995 123.995 121.838 2.157 RESID 131 (R): HA 4.290 4.290 3.921 0.369 RESID 131 (R): H 8.510 8.510 8.314 0.196 RESID 132 (R): N 121.592 121.592 121.576 0.016 RESID 132 (R): HA 4.308 4.308 4.296 0.012 RESID 132 (R): H 8.183 8.183 8.154 0.029 RESID 133 (A): N 124.315 124.315 126.210 -1.895 RESID 133 (A): HA 4.236 4.236 4.515 -0.279 RESID 133 (A): H 8.249 8.249 7.871 0.378 RESID 134 (L): N 119.576 119.576 117.792 1.784 RESID 134 (L): HA 4.265 4.265 4.337 -0.072 RESID 134 (L): H 8.146 8.146 8.352 -0.206 RESID 135 (S): N 113.103 113.103 114.819 -1.716 RESID 135 (S): HA 4.504 4.504 4.514 -0.010 RESID 135 (S): H 7.980 7.980 7.619 0.361 RESID 136 (W): N 123.354 123.354 127.022 -3.668 RESID 136 (W): HA 4.853 4.853 4.748 0.105 RESID 136 (W): H 8.027 8.027 8.701 -0.674 RESID 137 (R): N 120.614 120.614 124.119 -3.505 RESID 137 (R): HA 4.674 4.674 4.685 -0.011 RESID 137 (R): H 7.991 7.991 8.441 -0.450 RESID 138 (Y): N 119.354 119.354 117.177 2.177 RESID 138 (Y): HA 5.414 5.414 5.085 0.329 RESID 138 (Y): H 9.191 9.191 8.386 0.805 RESID 139 (I): N 119.510 119.510 122.567 -3.057 RESID 139 (I): HA 4.318 4.318 4.493 -0.175 RESID 139 (I): H 9.104 9.104 9.242 -0.138 RESID 140 (R): N 125.596 125.596 126.522 -0.926 RESID 140 (R): HA 4.816 4.816 5.107 -0.291 RESID 140 (R): H 8.393 8.393 8.594 -0.201 RESID 141 (G): N 103.964 103.964 109.703 -5.739 RESID 141 (G): H 6.307 6.307 7.442 -1.135 RESID 142 (C): N 117.908 117.908 119.392 -1.484 RESID 142 (C): HA 5.756 5.756 4.798 0.958 RESID 142 (C): H 8.184 8.184 8.615 -0.431 RESID 143 (A): N 121.268 121.268 123.387 -2.119 RESID 143 (A): HA 4.795 4.795 4.976 -0.181 RESID 143 (A): H 9.508 9.508 8.689 0.819 RESID 144 (D): N 118.068 118.068 117.994 0.074 RESID 144 (D): HA 4.892 4.892 4.638 0.254 RESID 144 (D): H 9.030 9.030 8.871 0.159 RESID 145 (T): N 108.476 108.476 109.673 -1.197 RESID 145 (T): HA 4.422 4.422 4.293 0.129 RESID 145 (T): H 7.401 7.401 7.481 -0.080 RESID 146 (C): N 123.516 123.516 122.701 0.815 RESID 146 (C): HA 4.713 4.713 4.343 0.370 RESID 146 (C): H 8.850 8.850 8.509 0.341 RESID 147 (P): HA 4.256 4.256 4.395 -0.139 RESID 148 (V): N 118.686 118.686 123.008 -4.322 RESID 148 (V): HA 4.086 4.086 3.983 0.103 RESID 148 (V): H 7.857 7.857 8.194 -0.337 RESID 149 (G): N 113.423 113.423 113.365 0.058 RESID 149 (G): H 8.357 8.357 8.040 0.317 RESID 150 (K): N 121.492 121.492 121.702 -0.210 RESID 150 (K): HA 4.627 4.627 4.832 -0.205 RESID 150 (K): H 8.574 8.574 8.121 0.453 RESID 151 (P): HA 4.342 4.342 4.407 -0.065 RESID 152 (Y): N 111.257 111.257 119.645 -8.388 RESID 152 (Y): HA 4.524 4.524 4.528 -0.004 RESID 152 (Y): H 7.127 7.127 8.005 -0.878 RESID 153 (E): N 119.670 119.670 118.206 1.464 RESID 153 (E): HA 4.407 4.407 4.280 0.127 RESID 153 (E): H 7.603 7.603 8.154 -0.551 RESID 154 (M): N 117.748 117.748 115.908 1.840 RESID 154 (M): HA 4.335 4.335 4.076 0.259 RESID 154 (M): H 8.052 8.052 7.434 0.618 RESID 155 (I): N 121.057 121.057 119.252 1.805 RESID 155 (I): HA 4.544 4.544 4.036 0.508 RESID 155 (I): H 8.393 8.393 8.256 0.137 RESID 156 (E): N 127.999 127.999 129.281 -1.282 RESID 156 (E): HA 4.872 4.872 4.553 0.319 RESID 156 (E): H 8.994 8.994 8.770 0.224 RESID 157 (C): N 123.034 123.034 121.671 1.363 RESID 157 (C): HA 5.518 5.518 5.644 -0.126 RESID 157 (C): H 9.029 9.029 8.555 0.474 RESID 158 (C): N 119.670 119.670 119.665 0.005 RESID 158 (C): HA 5.171 5.171 4.784 0.387 RESID 158 (C): H 9.344 9.344 8.932 0.412 RESID 159 (S): N 114.684 114.684 115.552 -0.868 RESID 159 (S): HA 5.112 5.112 4.764 0.348 RESID 159 (S): H 9.064 9.064 8.497 0.567 RESID 160 (T): N 111.828 111.828 112.150 -0.322 RESID 160 (T): HA 4.784 4.784 4.620 0.164 RESID 160 (T): H 7.626 7.626 7.456 0.170 RESID 161 (D): N 118.279 118.279 123.361 -5.082 RESID 161 (D): HA 4.856 4.856 4.408 0.448 RESID 161 (D): H 8.332 8.332 8.565 -0.233 RESID 162 (K): N 116.091 116.091 118.358 -2.267 RESID 162 (K): HA 3.452 3.452 3.688 -0.236 RESID 162 (K): H 9.460 9.460 8.690 0.770 RESID 163 (C): N 111.859 111.859 114.832 -2.973 RESID 163 (C): HA 4.416 4.416 4.142 0.274 RESID 163 (C): H 7.751 7.751 8.373 -0.622 RESID 164 (N): N 122.713 122.713 117.563 5.150 RESID 164 (N): HA 4.684 4.684 4.570 0.114 RESID 164 (N): H 9.396 9.396 8.098 1.298 N HA C CA CB H RESID 102 (T): -2.414 0.240 ----- ----- ----- -0.532 RESID 103 (C): -5.712 0.302 ----- ----- ----- -0.891 RESID 104 (L): 1.828 0.346 ----- ----- ----- 0.893 RESID 105 (N): 2.111 -0.121 ----- ----- ----- -0.102 RESID 106 (C): 1.288 0.342 ----- ----- ----- -0.898 RESID 107 (P): ----- 0.426 ----- ----- ----- ----- RESID 108 (E): 1.863 0.354 ----- ----- ----- -0.195 RESID 109 (M): 2.456 -0.341 ----- ----- ----- 0.432 RESID 110 (F): -5.886 0.443 ----- ----- ----- -0.347 RESID 111 (C): -0.096 -0.065 ----- ----- ----- 0.211 RESID 112 (G): 0.018 ----- ----- ----- ----- 0.215 RESID 113 (K): -0.010 -0.211 ----- ----- ----- -0.671 RESID 114 (F): -2.303 0.278 ----- ----- ----- -0.309 RESID 115 (Q): -0.806 0.094 ----- ----- ----- -0.277 RESID 116 (I): 1.758 -0.220 ----- ----- ----- 0.259 RESID 117 (C): 0.235 0.209 ----- ----- ----- 0.382 RESID 118 (R): -1.709 -0.184 ----- ----- ----- -0.111 RESID 119 (N): 1.356 0.067 ----- ----- ----- 0.163 RESID 120 (G): 2.983 ----- ----- ----- ----- 0.207 RESID 121 (E): -0.492 -0.430 ----- ----- ----- 0.510 RESID 122 (K): -1.282 0.123 ----- ----- ----- -0.971 RESID 123 (I): 3.351 0.121 ----- ----- ----- 0.545 RESID 124 (C): -2.018 0.602 ----- ----- ----- 0.481 RESID 125 (F): 1.537 0.533 ----- ----- ----- 0.043 RESID 126 (K): 2.166 0.008 ----- ----- ----- 0.069 RESID 127 (K): -0.613 -0.321 ----- ----- ----- 0.983 RESID 128 (L): 5.921 0.669 ----- ----- ----- 0.393 RESID 129 (H): 5.180 0.494 ----- ----- ----- 0.823 RESID 130 (Q): 5.182 0.094 ----- ----- ----- 0.450 RESID 131 (R): 2.157 0.369 ----- ----- ----- 0.196 RESID 132 (R): 0.016 0.012 ----- ----- ----- 0.029 RESID 133 (A): -1.895 -0.279 ----- ----- ----- 0.378 RESID 134 (L): 1.784 -0.072 ----- ----- ----- -0.206 RESID 135 (S): -1.716 -0.010 ----- ----- ----- 0.361 RESID 136 (W): -3.668 0.105 ----- ----- ----- -0.674 RESID 137 (R): -3.505 -0.011 ----- ----- ----- -0.450 RESID 138 (Y): 2.177 0.329 ----- ----- ----- 0.805 RESID 139 (I): -3.057 -0.175 ----- ----- ----- -0.138 RESID 140 (R): -0.926 -0.291 ----- ----- ----- -0.201 RESID 141 (G): -5.739 ----- ----- ----- ----- -1.135 RESID 142 (C): -1.484 0.958 ----- ----- ----- -0.431 RESID 143 (A): -2.119 -0.181 ----- ----- ----- 0.819 RESID 144 (D): 0.074 0.254 ----- ----- ----- 0.159 RESID 145 (T): -1.197 0.129 ----- ----- ----- -0.080 RESID 146 (C): 0.815 0.370 ----- ----- ----- 0.341 RESID 147 (P): ----- -0.139 ----- ----- ----- ----- RESID 148 (V): -4.322 0.103 ----- ----- ----- -0.337 RESID 149 (G): 0.058 ----- ----- ----- ----- 0.317 RESID 150 (K): -0.210 -0.205 ----- ----- ----- 0.453 RESID 151 (P): ----- -0.065 ----- ----- ----- ----- RESID 152 (Y): -8.388 -0.004 ----- ----- ----- -0.878 RESID 153 (E): 1.464 0.127 ----- ----- ----- -0.551 RESID 154 (M): 1.840 0.259 ----- ----- ----- 0.618 RESID 155 (I): 1.805 0.508 ----- ----- ----- 0.137 RESID 156 (E): -1.282 0.319 ----- ----- ----- 0.224 RESID 157 (C): 1.363 -0.126 ----- ----- ----- 0.474 RESID 158 (C): 0.005 0.387 ----- ----- ----- 0.412 RESID 159 (S): -0.868 0.348 ----- ----- ----- 0.567 RESID 160 (T): -0.322 0.164 ----- ----- ----- 0.170 RESID 161 (D): -5.082 0.448 ----- ----- ----- -0.233 RESID 162 (K): -2.267 -0.236 ----- ----- ----- 0.770 RESID 163 (C): -2.973 0.274 ----- ----- ----- -0.622 RESID 164 (N): 5.150 0.114 ----- ----- ----- 1.298 DATA CS_STAT_INFO N RMS: 2.947 ppm Count: 61 Average Difference: 0.170 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 68 Average Difference: -0.117 +/- 0.293 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: 0.531 ppm Count: 61 Average Difference: -0.074 +/- 0.531 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 121.571 6.917 RESID 101 (L): HA 4.722 4.722 4.866 -0.144 RESID 101 (L): H 8.706 8.706 8.497 0.209 RESID 102 (T): N 117.086 117.086 119.212 -2.126 RESID 102 (T): HA 5.198 5.198 5.129 0.069 RESID 102 (T): H 7.729 7.729 8.326 -0.597 RESID 103 (C): N 119.021 119.021 125.130 -6.109 RESID 103 (C): HA 5.128 5.128 4.804 0.324 RESID 103 (C): H 8.514 8.514 9.141 -0.627 RESID 104 (L): N 123.028 123.028 121.786 1.242 RESID 104 (L): HA 4.811 4.811 4.662 0.149 RESID 104 (L): H 9.147 9.147 8.466 0.681 RESID 105 (N): N 119.029 119.029 116.744 2.285 RESID 105 (N): HA 4.806 4.806 5.066 -0.260 RESID 105 (N): H 8.611 8.611 8.768 -0.157 RESID 106 (C): N 117.427 117.427 116.628 0.799 RESID 106 (C): HA 5.227 5.227 4.903 0.324 RESID 106 (C): H 7.210 7.210 7.997 -0.787 RESID 107 (P): HA 5.064 5.064 4.781 0.283 RESID 108 (E): N 119.996 119.996 118.565 1.431 RESID 108 (E): HA 4.576 4.576 4.348 0.228 RESID 108 (E): H 7.777 7.777 8.042 -0.265 RESID 109 (M): N 121.587 121.587 122.878 -1.291 RESID 109 (M): HA 3.879 3.879 4.172 -0.293 RESID 109 (M): H 8.954 8.954 8.751 0.203 RESID 110 (F): N 114.224 114.224 120.492 -6.268 RESID 110 (F): HA 4.947 4.947 4.553 0.394 RESID 110 (F): H 7.943 7.943 8.480 -0.537 RESID 111 (C): N 117.718 117.718 117.714 0.004 RESID 111 (C): HA 4.853 4.853 4.831 0.022 RESID 111 (C): H 8.141 8.141 7.790 0.351 RESID 112 (G): N 106.232 106.232 106.202 0.030 RESID 112 (G): H 8.738 8.738 8.525 0.213 RESID 113 (K): N 123.354 123.354 123.699 -0.345 RESID 113 (K): HA 4.391 4.391 4.635 -0.244 RESID 113 (K): H 7.064 7.064 7.699 -0.635 RESID 114 (F): N 117.507 117.507 120.183 -2.676 RESID 114 (F): HA 5.344 5.344 5.445 -0.101 RESID 114 (F): H 7.823 7.823 8.047 -0.224 RESID 115 (Q): N 117.426 117.426 118.154 -0.728 RESID 115 (Q): HA 4.788 4.788 4.682 0.106 RESID 115 (Q): H 9.044 9.044 9.172 -0.128 RESID 116 (I): N 124.941 124.941 123.049 1.892 RESID 116 (I): HA 4.367 4.367 4.434 -0.067 RESID 116 (I): H 8.705 8.705 8.454 0.252 RESID 117 (C): N 127.674 127.674 127.534 0.140 RESID 117 (C): HA 4.848 4.848 4.593 0.255 RESID 117 (C): H 9.103 9.103 9.007 0.096 RESID 118 (R): N 120.976 120.976 123.205 -2.229 RESID 118 (R): HA 4.512 4.512 4.501 0.011 RESID 118 (R): H 8.396 8.396 8.627 -0.231 RESID 119 (N): N 119.240 119.240 117.521 1.719 RESID 119 (N): HA 4.560 4.560 4.483 0.077 RESID 119 (N): H 8.836 8.836 8.392 0.444 RESID 120 (G): N 111.230 111.230 106.775 4.455 RESID 120 (G): H 8.755 8.755 8.581 0.174 RESID 121 (E): N 119.650 119.650 119.932 -0.282 RESID 121 (E): HA 4.250 4.250 4.703 -0.453 RESID 121 (E): H 8.158 8.158 7.639 0.519 RESID 122 (K): N 120.471 120.471 120.652 -0.181 RESID 122 (K): HA 4.559 4.559 4.468 0.091 RESID 122 (K): H 7.622 7.622 8.605 -0.983 RESID 123 (I): N 118.223 118.223 113.407 4.816 RESID 123 (I): HA 4.756 4.756 4.742 0.014 RESID 123 (I): H 8.142 8.142 7.534 0.608 RESID 124 (C): N 118.872 118.872 121.192 -2.320 RESID 124 (C): HA 5.985 5.985 5.386 0.599 RESID 124 (C): H 9.196 9.196 8.668 0.528 RESID 125 (F): N 116.458 116.458 114.692 1.766 RESID 125 (F): HA 6.317 6.317 5.768 0.549 RESID 125 (F): H 8.958 8.958 8.931 0.027 RESID 126 (K): N 125.559 125.559 123.400 2.159 RESID 126 (K): HA 5.151 5.151 4.958 0.193 RESID 126 (K): H 9.109 9.109 8.861 0.248 RESID 127 (K): N 124.796 124.796 124.595 0.201 RESID 127 (K): HA 5.217 5.217 5.480 -0.263 RESID 127 (K): H 9.498 9.498 8.394 1.104 RESID 128 (L): N 126.430 126.430 120.808 5.622 RESID 128 (L): HA 4.441 4.441 3.532 0.909 RESID 128 (L): H 9.105 9.105 8.608 0.497 RESID 129 (H): N 124.315 124.315 125.068 -0.753 RESID 129 (H): HA 4.930 4.930 4.588 0.342 RESID 129 (H): H 9.123 9.123 8.671 0.452 RESID 130 (Q): N 120.311 120.311 116.644 3.667 RESID 130 (Q): HA 4.384 4.384 4.325 0.059 RESID 130 (Q): H 8.246 8.246 7.362 0.884 RESID 131 (R): N 123.995 123.995 122.712 1.283 RESID 131 (R): HA 4.290 4.290 4.418 -0.128 RESID 131 (R): H 8.510 8.510 8.656 -0.146 RESID 132 (R): N 121.592 121.592 121.204 0.388 RESID 132 (R): HA 4.308 4.308 4.154 0.154 RESID 132 (R): H 8.183 8.183 7.945 0.238 RESID 133 (A): N 124.315 124.315 121.236 3.079 RESID 133 (A): HA 4.236 4.236 4.172 0.064 RESID 133 (A): H 8.249 8.249 7.704 0.545 RESID 134 (L): N 119.576 119.576 119.651 -0.075 RESID 134 (L): HA 4.265 4.265 4.003 0.262 RESID 134 (L): H 8.146 8.146 8.112 0.034 RESID 135 (S): N 113.103 113.103 115.186 -2.083 RESID 135 (S): HA 4.504 4.504 4.404 0.100 RESID 135 (S): H 7.980 7.980 7.726 0.254 RESID 136 (W): N 123.354 123.354 126.265 -2.911 RESID 136 (W): HA 4.853 4.853 4.627 0.226 RESID 136 (W): H 8.027 8.027 8.913 -0.886 RESID 137 (R): N 120.614 120.614 120.995 -0.381 RESID 137 (R): HA 4.674 4.674 4.927 -0.253 RESID 137 (R): H 7.991 7.991 8.251 -0.260 RESID 138 (Y): N 119.354 119.354 120.398 -1.044 RESID 138 (Y): HA 5.414 5.414 5.133 0.281 RESID 138 (Y): H 9.191 9.191 8.318 0.873 RESID 139 (I): N 119.510 119.510 123.478 -3.968 RESID 139 (I): HA 4.318 4.318 4.294 0.024 RESID 139 (I): H 9.104 9.104 9.008 0.096 RESID 140 (R): N 125.596 125.596 126.443 -0.847 RESID 140 (R): HA 4.816 4.816 5.054 -0.238 RESID 140 (R): H 8.393 8.393 8.226 0.167 RESID 141 (G): N 103.964 103.964 109.885 -5.921 RESID 141 (G): H 6.307 6.307 7.549 -1.242 RESID 142 (C): N 117.908 117.908 119.406 -1.498 RESID 142 (C): HA 5.756 5.756 4.814 0.942 RESID 142 (C): H 8.184 8.184 8.630 -0.446 RESID 143 (A): N 121.268 121.268 123.093 -1.825 RESID 143 (A): HA 4.795 4.795 4.965 -0.170 RESID 143 (A): H 9.508 9.508 8.645 0.863 RESID 144 (D): N 118.068 118.068 117.929 0.139 RESID 144 (D): HA 4.892 4.892 4.661 0.231 RESID 144 (D): H 9.030 9.030 8.840 0.190 RESID 145 (T): N 108.476 108.476 108.395 0.081 RESID 145 (T): HA 4.422 4.422 4.377 0.045 RESID 145 (T): H 7.401 7.401 7.441 -0.040 RESID 146 (C): N 123.516 123.516 123.139 0.377 RESID 146 (C): HA 4.713 4.713 4.346 0.367 RESID 146 (C): H 8.850 8.850 8.551 0.299 RESID 147 (P): HA 4.256 4.256 4.456 -0.200 RESID 148 (V): N 118.686 118.686 120.841 -2.155 RESID 148 (V): HA 4.086 4.086 4.086 0.000 RESID 148 (V): H 7.857 7.857 8.136 -0.279 RESID 149 (G): N 113.423 113.423 111.002 2.421 RESID 149 (G): H 8.357 8.357 8.140 0.217 RESID 150 (K): N 121.492 121.492 121.002 0.490 RESID 150 (K): HA 4.627 4.627 4.513 0.114 RESID 150 (K): H 8.574 8.574 8.587 -0.013 RESID 151 (P): HA 4.342 4.342 4.375 -0.033 RESID 152 (Y): N 111.257 111.257 117.900 -6.643 RESID 152 (Y): HA 4.524 4.524 4.566 -0.042 RESID 152 (Y): H 7.127 7.127 7.816 -0.689 RESID 153 (E): N 119.670 119.670 117.438 2.232 RESID 153 (E): HA 4.407 4.407 4.361 0.046 RESID 153 (E): H 7.603 7.603 7.591 0.012 RESID 154 (M): N 117.748 117.748 116.055 1.693 RESID 154 (M): HA 4.335 4.335 4.074 0.261 RESID 154 (M): H 8.052 8.052 7.447 0.605 RESID 155 (I): N 121.057 121.057 119.141 1.916 RESID 155 (I): HA 4.544 4.544 4.074 0.470 RESID 155 (I): H 8.393 8.393 8.281 0.112 RESID 156 (E): N 127.999 127.999 129.202 -1.203 RESID 156 (E): HA 4.872 4.872 4.636 0.236 RESID 156 (E): H 8.994 8.994 8.340 0.654 RESID 157 (C): N 123.034 123.034 121.915 1.119 RESID 157 (C): HA 5.518 5.518 5.651 -0.133 RESID 157 (C): H 9.029 9.029 8.630 0.399 RESID 158 (C): N 119.670 119.670 119.914 -0.244 RESID 158 (C): HA 5.171 5.171 4.956 0.215 RESID 158 (C): H 9.344 9.344 9.089 0.255 RESID 159 (S): N 114.684 114.684 116.768 -2.084 RESID 159 (S): HA 5.112 5.112 4.766 0.346 RESID 159 (S): H 9.064 9.064 8.542 0.522 RESID 160 (T): N 111.828 111.828 113.908 -2.080 RESID 160 (T): HA 4.784 4.784 4.504 0.280 RESID 160 (T): H 7.626 7.626 7.547 0.079 RESID 161 (D): N 118.279 118.279 123.163 -4.884 RESID 161 (D): HA 4.856 4.856 4.183 0.673 RESID 161 (D): H 8.332 8.332 8.499 -0.167 RESID 162 (K): N 116.091 116.091 117.334 -1.243 RESID 162 (K): HA 3.452 3.452 3.703 -0.251 RESID 162 (K): H 9.460 9.460 8.320 1.140 RESID 163 (C): N 111.859 111.859 115.755 -3.896 RESID 163 (C): HA 4.416 4.416 4.152 0.264 RESID 163 (C): H 7.751 7.751 8.435 -0.684 RESID 164 (N): N 122.713 122.713 117.740 4.973 RESID 164 (N): HA 4.684 4.684 4.559 0.125 RESID 164 (N): H 9.396 9.396 8.200 1.196 N HA C CA CB H RESID 102 (T): -2.126 0.069 ----- ----- ----- -0.597 RESID 103 (C): -6.109 0.324 ----- ----- ----- -0.627 RESID 104 (L): 1.242 0.149 ----- ----- ----- 0.681 RESID 105 (N): 2.285 -0.260 ----- ----- ----- -0.157 RESID 106 (C): 0.799 0.324 ----- ----- ----- -0.787 RESID 107 (P): ----- 0.283 ----- ----- ----- ----- RESID 108 (E): 1.431 0.228 ----- ----- ----- -0.265 RESID 109 (M): -1.291 -0.293 ----- ----- ----- 0.203 RESID 110 (F): -6.268 0.394 ----- ----- ----- -0.537 RESID 111 (C): 0.004 0.022 ----- ----- ----- 0.351 RESID 112 (G): 0.030 ----- ----- ----- ----- 0.213 RESID 113 (K): -0.345 -0.244 ----- ----- ----- -0.635 RESID 114 (F): -2.676 -0.101 ----- ----- ----- -0.224 RESID 115 (Q): -0.728 0.106 ----- ----- ----- -0.128 RESID 116 (I): 1.892 -0.067 ----- ----- ----- 0.252 RESID 117 (C): 0.140 0.255 ----- ----- ----- 0.096 RESID 118 (R): -2.229 0.011 ----- ----- ----- -0.231 RESID 119 (N): 1.719 0.077 ----- ----- ----- 0.444 RESID 120 (G): 4.455 ----- ----- ----- ----- 0.174 RESID 121 (E): -0.282 -0.453 ----- ----- ----- 0.519 RESID 122 (K): -0.181 0.091 ----- ----- ----- -0.983 RESID 123 (I): 4.816 0.014 ----- ----- ----- 0.608 RESID 124 (C): -2.320 0.599 ----- ----- ----- 0.528 RESID 125 (F): 1.766 0.549 ----- ----- ----- 0.027 RESID 126 (K): 2.159 0.193 ----- ----- ----- 0.248 RESID 127 (K): 0.201 -0.263 ----- ----- ----- 1.104 RESID 128 (L): 5.622 0.909 ----- ----- ----- 0.497 RESID 129 (H): -0.753 0.342 ----- ----- ----- 0.452 RESID 130 (Q): 3.667 0.059 ----- ----- ----- 0.884 RESID 131 (R): 1.283 -0.128 ----- ----- ----- -0.146 RESID 132 (R): 0.388 0.154 ----- ----- ----- 0.238 RESID 133 (A): 3.079 0.064 ----- ----- ----- 0.545 RESID 134 (L): -0.075 0.262 ----- ----- ----- 0.034 RESID 135 (S): -2.083 0.100 ----- ----- ----- 0.254 RESID 136 (W): -2.911 0.226 ----- ----- ----- -0.886 RESID 137 (R): -0.381 -0.253 ----- ----- ----- -0.260 RESID 138 (Y): -1.044 0.281 ----- ----- ----- 0.873 RESID 139 (I): -3.968 0.024 ----- ----- ----- 0.096 RESID 140 (R): -0.847 -0.238 ----- ----- ----- 0.167 RESID 141 (G): -5.921 ----- ----- ----- ----- -1.242 RESID 142 (C): -1.498 0.942 ----- ----- ----- -0.446 RESID 143 (A): -1.825 -0.170 ----- ----- ----- 0.863 RESID 144 (D): 0.139 0.231 ----- ----- ----- 0.190 RESID 145 (T): 0.081 0.045 ----- ----- ----- -0.040 RESID 146 (C): 0.377 0.367 ----- ----- ----- 0.299 RESID 147 (P): ----- -0.200 ----- ----- ----- ----- RESID 148 (V): -2.155 0.000 ----- ----- ----- -0.279 RESID 149 (G): 2.421 ----- ----- ----- ----- 0.217 RESID 150 (K): 0.490 0.114 ----- ----- ----- -0.013 RESID 151 (P): ----- -0.033 ----- ----- ----- ----- RESID 152 (Y): -6.643 -0.042 ----- ----- ----- -0.689 RESID 153 (E): 2.232 0.046 ----- ----- ----- 0.012 RESID 154 (M): 1.693 0.261 ----- ----- ----- 0.605 RESID 155 (I): 1.916 0.470 ----- ----- ----- 0.112 RESID 156 (E): -1.203 0.236 ----- ----- ----- 0.654 RESID 157 (C): 1.119 -0.133 ----- ----- ----- 0.399 RESID 158 (C): -0.244 0.215 ----- ----- ----- 0.255 RESID 159 (S): -2.084 0.346 ----- ----- ----- 0.522 RESID 160 (T): -2.080 0.280 ----- ----- ----- 0.079 RESID 161 (D): -4.884 0.673 ----- ----- ----- -0.167 RESID 162 (K): -1.243 -0.251 ----- ----- ----- 1.140 RESID 163 (C): -3.896 0.264 ----- ----- ----- -0.684 RESID 164 (N): 4.973 0.125 ----- ----- ----- 1.196 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 61 Average Difference: 0.180 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 68 Average Difference: -0.114 +/- 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: 0.536 ppm Count: 61 Average Difference: -0.102 +/- 0.531 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 121.722 6.766 RESID 101 (L): HA 4.722 4.722 4.849 -0.127 RESID 101 (L): H 8.706 8.706 8.431 0.275 RESID 102 (T): N 117.086 117.086 119.873 -2.787 RESID 102 (T): HA 5.198 5.198 4.985 0.213 RESID 102 (T): H 7.729 7.729 8.375 -0.646 RESID 103 (C): N 119.021 119.021 124.769 -5.748 RESID 103 (C): HA 5.128 5.128 4.800 0.328 RESID 103 (C): H 8.514 8.514 9.330 -0.816 RESID 104 (L): N 123.028 123.028 121.840 1.188 RESID 104 (L): HA 4.811 4.811 4.582 0.229 RESID 104 (L): H 9.147 9.147 8.448 0.699 RESID 105 (N): N 119.029 119.029 116.359 2.670 RESID 105 (N): HA 4.806 4.806 5.034 -0.228 RESID 105 (N): H 8.611 8.611 8.730 -0.119 RESID 106 (C): N 117.427 117.427 115.991 1.436 RESID 106 (C): HA 5.227 5.227 5.005 0.222 RESID 106 (C): H 7.210 7.210 7.943 -0.733 RESID 107 (P): HA 5.064 5.064 4.678 0.386 RESID 108 (E): N 119.996 119.996 117.609 2.387 RESID 108 (E): HA 4.576 4.576 4.351 0.225 RESID 108 (E): H 7.777 7.777 8.195 -0.418 RESID 109 (M): N 121.587 121.587 122.077 -0.490 RESID 109 (M): HA 3.879 3.879 4.151 -0.272 RESID 109 (M): H 8.954 8.954 8.508 0.446 RESID 110 (F): N 114.224 114.224 117.641 -3.417 RESID 110 (F): HA 4.947 4.947 4.701 0.246 RESID 110 (F): H 7.943 7.943 8.167 -0.224 RESID 111 (C): N 117.718 117.718 117.284 0.434 RESID 111 (C): HA 4.853 4.853 4.897 -0.044 RESID 111 (C): H 8.141 8.141 7.773 0.368 RESID 112 (G): N 106.232 106.232 107.737 -1.505 RESID 112 (G): H 8.738 8.738 8.685 0.053 RESID 113 (K): N 123.354 123.354 123.724 -0.370 RESID 113 (K): HA 4.391 4.391 4.647 -0.256 RESID 113 (K): H 7.064 7.064 7.737 -0.673 RESID 114 (F): N 117.507 117.507 120.950 -3.443 RESID 114 (F): HA 5.344 5.344 5.538 -0.194 RESID 114 (F): H 7.823 7.823 7.992 -0.169 RESID 115 (Q): N 117.426 117.426 117.966 -0.540 RESID 115 (Q): HA 4.788 4.788 4.613 0.175 RESID 115 (Q): H 9.044 9.044 9.170 -0.126 RESID 116 (I): N 124.941 124.941 123.361 1.580 RESID 116 (I): HA 4.367 4.367 4.629 -0.262 RESID 116 (I): H 8.705 8.705 8.443 0.262 RESID 117 (C): N 127.674 127.674 127.578 0.096 RESID 117 (C): HA 4.848 4.848 4.593 0.255 RESID 117 (C): H 9.103 9.103 8.896 0.207 RESID 118 (R): N 120.976 120.976 123.639 -2.663 RESID 118 (R): HA 4.512 4.512 4.504 0.008 RESID 118 (R): H 8.396 8.396 8.519 -0.123 RESID 119 (N): N 119.240 119.240 118.127 1.113 RESID 119 (N): HA 4.560 4.560 4.483 0.077 RESID 119 (N): H 8.836 8.836 8.333 0.503 RESID 120 (G): N 111.230 111.230 111.545 -0.315 RESID 120 (G): H 8.755 8.755 8.495 0.260 RESID 121 (E): N 119.650 119.650 119.580 0.070 RESID 121 (E): HA 4.250 4.250 4.673 -0.423 RESID 121 (E): H 8.158 8.158 7.661 0.497 RESID 122 (K): N 120.471 120.471 121.112 -0.641 RESID 122 (K): HA 4.559 4.559 4.444 0.115 RESID 122 (K): H 7.622 7.622 8.505 -0.883 RESID 123 (I): N 118.223 118.223 119.340 -1.117 RESID 123 (I): HA 4.756 4.756 4.302 0.454 RESID 123 (I): H 8.142 8.142 7.738 0.404 RESID 124 (C): N 118.872 118.872 122.586 -3.714 RESID 124 (C): HA 5.985 5.985 5.513 0.472 RESID 124 (C): H 9.196 9.196 9.094 0.102 RESID 125 (F): N 116.458 116.458 114.963 1.495 RESID 125 (F): HA 6.317 6.317 5.658 0.659 RESID 125 (F): H 8.958 8.958 8.553 0.405 RESID 126 (K): N 125.559 125.559 122.490 3.069 RESID 126 (K): HA 5.151 5.151 4.830 0.321 RESID 126 (K): H 9.109 9.109 8.704 0.405 RESID 127 (K): N 124.796 124.796 128.872 -4.076 RESID 127 (K): HA 5.217 5.217 5.339 -0.122 RESID 127 (K): H 9.498 9.498 8.257 1.241 RESID 128 (L): N 126.430 126.430 127.470 -1.040 RESID 128 (L): HA 4.441 4.441 3.098 1.343 RESID 128 (L): H 9.105 9.105 8.802 0.303 RESID 129 (H): N 124.315 124.315 125.432 -1.117 RESID 129 (H): HA 4.930 4.930 4.715 0.215 RESID 129 (H): H 9.123 9.123 8.548 0.575 RESID 130 (Q): N 120.311 120.311 116.706 3.605 RESID 130 (Q): HA 4.384 4.384 4.459 -0.075 RESID 130 (Q): H 8.246 8.246 7.525 0.721 RESID 131 (R): N 123.995 123.995 122.593 1.402 RESID 131 (R): HA 4.290 4.290 4.540 -0.250 RESID 131 (R): H 8.510 8.510 8.769 -0.259 RESID 132 (R): N 121.592 121.592 120.631 0.961 RESID 132 (R): HA 4.308 4.308 4.375 -0.067 RESID 132 (R): H 8.183 8.183 7.810 0.373 RESID 133 (A): N 124.315 124.315 122.228 2.087 RESID 133 (A): HA 4.236 4.236 4.465 -0.229 RESID 133 (A): H 8.249 8.249 7.385 0.864 RESID 134 (L): N 119.576 119.576 121.036 -1.460 RESID 134 (L): HA 4.265 4.265 4.030 0.235 RESID 134 (L): H 8.146 8.146 8.420 -0.274 RESID 135 (S): N 113.103 113.103 112.357 0.746 RESID 135 (S): HA 4.504 4.504 4.459 0.045 RESID 135 (S): H 7.980 7.980 7.541 0.439 RESID 136 (W): N 123.354 123.354 122.865 0.489 RESID 136 (W): HA 4.853 4.853 4.689 0.164 RESID 136 (W): H 8.027 8.027 8.655 -0.628 RESID 137 (R): N 120.614 120.614 122.409 -1.795 RESID 137 (R): HA 4.674 4.674 5.063 -0.389 RESID 137 (R): H 7.991 7.991 8.625 -0.634 RESID 138 (Y): N 119.354 119.354 123.616 -4.262 RESID 138 (Y): HA 5.414 5.414 5.003 0.411 RESID 138 (Y): H 9.191 9.191 9.370 -0.179 RESID 139 (I): N 119.510 119.510 121.198 -1.688 RESID 139 (I): HA 4.318 4.318 4.344 -0.026 RESID 139 (I): H 9.104 9.104 8.585 0.519 RESID 140 (R): N 125.596 125.596 125.920 -0.324 RESID 140 (R): HA 4.816 4.816 5.068 -0.252 RESID 140 (R): H 8.393 8.393 8.625 -0.232 RESID 141 (G): N 103.964 103.964 109.719 -5.755 RESID 141 (G): H 6.307 6.307 7.445 -1.138 RESID 142 (C): N 117.908 117.908 119.643 -1.735 RESID 142 (C): HA 5.756 5.756 4.966 0.790 RESID 142 (C): H 8.184 8.184 8.615 -0.431 RESID 143 (A): N 121.268 121.268 123.798 -2.530 RESID 143 (A): HA 4.795 4.795 4.982 -0.187 RESID 143 (A): H 9.508 9.508 8.732 0.776 RESID 144 (D): N 118.068 118.068 118.787 -0.719 RESID 144 (D): HA 4.892 4.892 4.643 0.249 RESID 144 (D): H 9.030 9.030 8.702 0.328 RESID 145 (T): N 108.476 108.476 108.308 0.168 RESID 145 (T): HA 4.422 4.422 4.357 0.065 RESID 145 (T): H 7.401 7.401 7.452 -0.051 RESID 146 (C): N 123.516 123.516 123.070 0.446 RESID 146 (C): HA 4.713 4.713 4.372 0.341 RESID 146 (C): H 8.850 8.850 8.546 0.304 RESID 147 (P): HA 4.256 4.256 4.388 -0.132 RESID 148 (V): N 118.686 118.686 122.795 -4.109 RESID 148 (V): HA 4.086 4.086 3.949 0.137 RESID 148 (V): H 7.857 7.857 8.225 -0.368 RESID 149 (G): N 113.423 113.423 113.766 -0.343 RESID 149 (G): H 8.357 8.357 8.161 0.196 RESID 150 (K): N 121.492 121.492 121.337 0.155 RESID 150 (K): HA 4.627 4.627 4.715 -0.088 RESID 150 (K): H 8.574 8.574 8.237 0.337 RESID 151 (P): HA 4.342 4.342 4.487 -0.145 RESID 152 (Y): N 111.257 111.257 120.011 -8.754 RESID 152 (Y): HA 4.524 4.524 4.395 0.129 RESID 152 (Y): H 7.127 7.127 8.069 -0.942 RESID 153 (E): N 119.670 119.670 116.068 3.602 RESID 153 (E): HA 4.407 4.407 4.290 0.117 RESID 153 (E): H 7.603 7.603 8.471 -0.868 RESID 154 (M): N 117.748 117.748 115.685 2.063 RESID 154 (M): HA 4.335 4.335 4.047 0.288 RESID 154 (M): H 8.052 8.052 7.467 0.585 RESID 155 (I): N 121.057 121.057 120.211 0.846 RESID 155 (I): HA 4.544 4.544 4.231 0.313 RESID 155 (I): H 8.393 8.393 8.436 -0.043 RESID 156 (E): N 127.999 127.999 128.854 -0.855 RESID 156 (E): HA 4.872 4.872 4.506 0.366 RESID 156 (E): H 8.994 8.994 8.280 0.714 RESID 157 (C): N 123.034 123.034 119.738 3.296 RESID 157 (C): HA 5.518 5.518 5.645 -0.127 RESID 157 (C): H 9.029 9.029 8.545 0.484 RESID 158 (C): N 119.670 119.670 120.606 -0.936 RESID 158 (C): HA 5.171 5.171 4.859 0.312 RESID 158 (C): H 9.344 9.344 9.046 0.298 RESID 159 (S): N 114.684 114.684 115.294 -0.610 RESID 159 (S): HA 5.112 5.112 4.749 0.363 RESID 159 (S): H 9.064 9.064 8.454 0.610 RESID 160 (T): N 111.828 111.828 112.754 -0.926 RESID 160 (T): HA 4.784 4.784 4.519 0.265 RESID 160 (T): H 7.626 7.626 7.668 -0.042 RESID 161 (D): N 118.279 118.279 123.064 -4.785 RESID 161 (D): HA 4.856 4.856 4.333 0.523 RESID 161 (D): H 8.332 8.332 8.480 -0.148 RESID 162 (K): N 116.091 116.091 117.280 -1.189 RESID 162 (K): HA 3.452 3.452 3.694 -0.242 RESID 162 (K): H 9.460 9.460 8.466 0.994 RESID 163 (C): N 111.859 111.859 115.541 -3.682 RESID 163 (C): HA 4.416 4.416 4.210 0.206 RESID 163 (C): H 7.751 7.751 8.389 -0.638 RESID 164 (N): N 122.713 122.713 118.535 4.178 RESID 164 (N): HA 4.684 4.684 4.565 0.119 RESID 164 (N): H 9.396 9.396 8.233 1.163 N HA C CA CB H RESID 102 (T): -2.787 0.213 ----- ----- ----- -0.646 RESID 103 (C): -5.748 0.328 ----- ----- ----- -0.816 RESID 104 (L): 1.188 0.229 ----- ----- ----- 0.699 RESID 105 (N): 2.670 -0.228 ----- ----- ----- -0.119 RESID 106 (C): 1.436 0.222 ----- ----- ----- -0.733 RESID 107 (P): ----- 0.386 ----- ----- ----- ----- RESID 108 (E): 2.387 0.225 ----- ----- ----- -0.418 RESID 109 (M): -0.490 -0.272 ----- ----- ----- 0.446 RESID 110 (F): -3.417 0.246 ----- ----- ----- -0.224 RESID 111 (C): 0.434 -0.044 ----- ----- ----- 0.368 RESID 112 (G): -1.505 ----- ----- ----- ----- 0.053 RESID 113 (K): -0.370 -0.256 ----- ----- ----- -0.673 RESID 114 (F): -3.443 -0.194 ----- ----- ----- -0.169 RESID 115 (Q): -0.540 0.175 ----- ----- ----- -0.126 RESID 116 (I): 1.580 -0.262 ----- ----- ----- 0.262 RESID 117 (C): 0.096 0.255 ----- ----- ----- 0.207 RESID 118 (R): -2.663 0.008 ----- ----- ----- -0.123 RESID 119 (N): 1.113 0.077 ----- ----- ----- 0.503 RESID 120 (G): -0.315 ----- ----- ----- ----- 0.260 RESID 121 (E): 0.070 -0.423 ----- ----- ----- 0.497 RESID 122 (K): -0.641 0.115 ----- ----- ----- -0.883 RESID 123 (I): -1.117 0.454 ----- ----- ----- 0.404 RESID 124 (C): -3.714 0.472 ----- ----- ----- 0.102 RESID 125 (F): 1.495 0.659 ----- ----- ----- 0.405 RESID 126 (K): 3.069 0.321 ----- ----- ----- 0.405 RESID 127 (K): -4.076 -0.122 ----- ----- ----- 1.241 RESID 128 (L): -1.040 1.343 ----- ----- ----- 0.303 RESID 129 (H): -1.117 0.215 ----- ----- ----- 0.575 RESID 130 (Q): 3.605 -0.075 ----- ----- ----- 0.721 RESID 131 (R): 1.402 -0.250 ----- ----- ----- -0.259 RESID 132 (R): 0.961 -0.067 ----- ----- ----- 0.373 RESID 133 (A): 2.087 -0.229 ----- ----- ----- 0.864 RESID 134 (L): -1.460 0.235 ----- ----- ----- -0.274 RESID 135 (S): 0.746 0.045 ----- ----- ----- 0.439 RESID 136 (W): 0.489 0.164 ----- ----- ----- -0.628 RESID 137 (R): -1.795 -0.389 ----- ----- ----- -0.634 RESID 138 (Y): -4.262 0.411 ----- ----- ----- -0.179 RESID 139 (I): -1.688 -0.026 ----- ----- ----- 0.519 RESID 140 (R): -0.324 -0.252 ----- ----- ----- -0.232 RESID 141 (G): -5.755 ----- ----- ----- ----- -1.138 RESID 142 (C): -1.735 0.790 ----- ----- ----- -0.431 RESID 143 (A): -2.530 -0.187 ----- ----- ----- 0.776 RESID 144 (D): -0.719 0.249 ----- ----- ----- 0.328 RESID 145 (T): 0.168 0.065 ----- ----- ----- -0.051 RESID 146 (C): 0.446 0.341 ----- ----- ----- 0.304 RESID 147 (P): ----- -0.132 ----- ----- ----- ----- RESID 148 (V): -4.109 0.137 ----- ----- ----- -0.368 RESID 149 (G): -0.343 ----- ----- ----- ----- 0.196 RESID 150 (K): 0.155 -0.088 ----- ----- ----- 0.337 RESID 151 (P): ----- -0.145 ----- ----- ----- ----- RESID 152 (Y): -8.754 0.129 ----- ----- ----- -0.942 RESID 153 (E): 3.602 0.117 ----- ----- ----- -0.868 RESID 154 (M): 2.063 0.288 ----- ----- ----- 0.585 RESID 155 (I): 0.846 0.313 ----- ----- ----- -0.043 RESID 156 (E): -0.855 0.366 ----- ----- ----- 0.714 RESID 157 (C): 3.296 -0.127 ----- ----- ----- 0.484 RESID 158 (C): -0.936 0.312 ----- ----- ----- 0.298 RESID 159 (S): -0.610 0.363 ----- ----- ----- 0.610 RESID 160 (T): -0.926 0.265 ----- ----- ----- -0.042 RESID 161 (D): -4.785 0.523 ----- ----- ----- -0.148 RESID 162 (K): -1.189 -0.242 ----- ----- ----- 0.994 RESID 163 (C): -3.682 0.206 ----- ----- ----- -0.638 RESID 164 (N): 4.178 0.119 ----- ----- ----- 1.163 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 61 Average Difference: 0.542 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 68 Average Difference: -0.113 +/- 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: 0.552 ppm Count: 61 Average Difference: -0.080 +/- 0.551 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 123.160 5.328 RESID 101 (L): HA 4.722 4.722 4.866 -0.144 RESID 101 (L): H 8.706 8.706 8.569 0.137 RESID 102 (T): N 117.086 117.086 119.652 -2.566 RESID 102 (T): HA 5.198 5.198 4.955 0.243 RESID 102 (T): H 7.729 7.729 8.459 -0.730 RESID 103 (C): N 119.021 119.021 124.835 -5.814 RESID 103 (C): HA 5.128 5.128 4.807 0.321 RESID 103 (C): H 8.514 8.514 9.352 -0.838 RESID 104 (L): N 123.028 123.028 121.856 1.172 RESID 104 (L): HA 4.811 4.811 4.472 0.339 RESID 104 (L): H 9.147 9.147 8.286 0.861 RESID 105 (N): N 119.029 119.029 116.345 2.684 RESID 105 (N): HA 4.806 4.806 4.971 -0.166 RESID 105 (N): H 8.611 8.611 8.680 -0.069 RESID 106 (C): N 117.427 117.427 114.828 2.599 RESID 106 (C): HA 5.227 5.227 4.930 0.297 RESID 106 (C): H 7.210 7.210 7.958 -0.748 RESID 107 (P): HA 5.064 5.064 4.581 0.483 RESID 108 (E): N 119.996 119.996 118.211 1.785 RESID 108 (E): HA 4.576 4.576 4.267 0.309 RESID 108 (E): H 7.777 7.777 8.236 -0.459 RESID 109 (M): N 121.587 121.587 121.015 0.572 RESID 109 (M): HA 3.879 3.879 4.087 -0.208 RESID 109 (M): H 8.954 8.954 8.569 0.385 RESID 110 (F): N 114.224 114.224 120.060 -5.836 RESID 110 (F): HA 4.947 4.947 4.604 0.343 RESID 110 (F): H 7.943 7.943 8.097 -0.154 RESID 111 (C): N 117.718 117.718 117.654 0.064 RESID 111 (C): HA 4.853 4.853 5.029 -0.176 RESID 111 (C): H 8.141 8.141 7.871 0.270 RESID 112 (G): N 106.232 106.232 105.510 0.722 RESID 112 (G): H 8.738 8.738 8.546 0.192 RESID 113 (K): N 123.354 123.354 123.711 -0.357 RESID 113 (K): HA 4.391 4.391 4.668 -0.277 RESID 113 (K): H 7.064 7.064 7.723 -0.659 RESID 114 (F): N 117.507 117.507 120.322 -2.815 RESID 114 (F): HA 5.344 5.344 5.058 0.286 RESID 114 (F): H 7.823 7.823 8.159 -0.336 RESID 115 (Q): N 117.426 117.426 117.974 -0.548 RESID 115 (Q): HA 4.788 4.788 4.607 0.181 RESID 115 (Q): H 9.044 9.044 9.244 -0.200 RESID 116 (I): N 124.941 124.941 123.139 1.802 RESID 116 (I): HA 4.367 4.367 4.561 -0.195 RESID 116 (I): H 8.705 8.705 8.418 0.287 RESID 117 (C): N 127.674 127.674 127.579 0.095 RESID 117 (C): HA 4.848 4.848 4.588 0.260 RESID 117 (C): H 9.103 9.103 8.969 0.134 RESID 118 (R): N 120.976 120.976 123.776 -2.800 RESID 118 (R): HA 4.512 4.512 4.560 -0.048 RESID 118 (R): H 8.396 8.396 8.566 -0.170 RESID 119 (N): N 119.240 119.240 118.586 0.654 RESID 119 (N): HA 4.560 4.560 4.486 0.074 RESID 119 (N): H 8.836 8.836 8.480 0.356 RESID 120 (G): N 111.230 111.230 109.401 1.829 RESID 120 (G): H 8.755 8.755 8.615 0.140 RESID 121 (E): N 119.650 119.650 119.993 -0.343 RESID 121 (E): HA 4.250 4.250 4.678 -0.428 RESID 121 (E): H 8.158 8.158 7.640 0.518 RESID 122 (K): N 120.471 120.471 121.550 -1.079 RESID 122 (K): HA 4.559 4.559 4.347 0.212 RESID 122 (K): H 7.622 7.622 8.457 -0.835 RESID 123 (I): N 118.223 118.223 113.529 4.694 RESID 123 (I): HA 4.756 4.756 4.693 0.063 RESID 123 (I): H 8.142 8.142 7.532 0.610 RESID 124 (C): N 118.872 118.872 120.336 -1.464 RESID 124 (C): HA 5.985 5.985 5.497 0.488 RESID 124 (C): H 9.196 9.196 8.710 0.486 RESID 125 (F): N 116.458 116.458 114.801 1.657 RESID 125 (F): HA 6.317 6.317 5.758 0.559 RESID 125 (F): H 8.958 8.958 9.023 -0.065 RESID 126 (K): N 125.559 125.559 123.422 2.137 RESID 126 (K): HA 5.151 5.151 4.975 0.176 RESID 126 (K): H 9.109 9.109 8.953 0.156 RESID 127 (K): N 124.796 124.796 124.508 0.288 RESID 127 (K): HA 5.217 5.217 5.444 -0.227 RESID 127 (K): H 9.498 9.498 8.420 1.078 RESID 128 (L): N 126.430 126.430 120.124 6.306 RESID 128 (L): HA 4.441 4.441 3.363 1.078 RESID 128 (L): H 9.105 9.105 8.506 0.599 RESID 129 (H): N 124.315 124.315 124.584 -0.269 RESID 129 (H): HA 4.930 4.930 4.620 0.310 RESID 129 (H): H 9.123 9.123 8.696 0.427 RESID 130 (Q): N 120.311 120.311 114.935 5.376 RESID 130 (Q): HA 4.384 4.384 4.377 0.007 RESID 130 (Q): H 8.246 8.246 7.596 0.650 RESID 131 (R): N 123.995 123.995 121.502 2.493 RESID 131 (R): HA 4.290 4.290 4.609 -0.319 RESID 131 (R): H 8.510 8.510 8.802 -0.292 RESID 132 (R): N 121.592 121.592 120.287 1.305 RESID 132 (R): HA 4.308 4.308 4.224 0.084 RESID 132 (R): H 8.183 8.183 8.194 -0.011 RESID 133 (A): N 124.315 124.315 121.805 2.510 RESID 133 (A): HA 4.236 4.236 4.161 0.075 RESID 133 (A): H 8.249 8.249 7.584 0.665 RESID 134 (L): N 119.576 119.576 117.620 1.956 RESID 134 (L): HA 4.265 4.265 3.510 0.755 RESID 134 (L): H 8.146 8.146 8.095 0.051 RESID 135 (S): N 113.103 113.103 113.934 -0.831 RESID 135 (S): HA 4.504 4.504 4.030 0.474 RESID 135 (S): H 7.980 7.980 7.562 0.418 RESID 136 (W): N 123.354 123.354 123.076 0.278 RESID 136 (W): HA 4.853 4.853 4.636 0.217 RESID 136 (W): H 8.027 8.027 7.384 0.643 RESID 137 (R): N 120.614 120.614 117.783 2.831 RESID 137 (R): HA 4.674 4.674 4.437 0.237 RESID 137 (R): H 7.991 7.991 7.824 0.167 RESID 138 (Y): N 119.354 119.354 116.189 3.165 RESID 138 (Y): HA 5.414 5.414 5.083 0.331 RESID 138 (Y): H 9.191 9.191 7.872 1.319 RESID 139 (I): N 119.510 119.510 123.111 -3.601 RESID 139 (I): HA 4.318 4.318 4.348 -0.030 RESID 139 (I): H 9.104 9.104 9.044 0.060 RESID 140 (R): N 125.596 125.596 126.277 -0.681 RESID 140 (R): HA 4.816 4.816 5.095 -0.279 RESID 140 (R): H 8.393 8.393 8.338 0.055 RESID 141 (G): N 103.964 103.964 109.536 -5.572 RESID 141 (G): H 6.307 6.307 7.634 -1.327 RESID 142 (C): N 117.908 117.908 119.682 -1.774 RESID 142 (C): HA 5.756 5.756 5.004 0.752 RESID 142 (C): H 8.184 8.184 8.658 -0.474 RESID 143 (A): N 121.268 121.268 122.924 -1.656 RESID 143 (A): HA 4.795 4.795 4.830 -0.035 RESID 143 (A): H 9.508 9.508 8.845 0.663 RESID 144 (D): N 118.068 118.068 118.780 -0.712 RESID 144 (D): HA 4.892 4.892 4.625 0.267 RESID 144 (D): H 9.030 9.030 8.668 0.362 RESID 145 (T): N 108.476 108.476 110.524 -2.048 RESID 145 (T): HA 4.422 4.422 4.399 0.023 RESID 145 (T): H 7.401 7.401 7.637 -0.236 RESID 146 (C): N 123.516 123.516 124.203 -0.687 RESID 146 (C): HA 4.713 4.713 4.433 0.280 RESID 146 (C): H 8.850 8.850 8.658 0.192 RESID 147 (P): HA 4.256 4.256 4.416 -0.160 RESID 148 (V): N 118.686 118.686 122.238 -3.552 RESID 148 (V): HA 4.086 4.086 4.041 0.045 RESID 148 (V): H 7.857 7.857 8.130 -0.273 RESID 149 (G): N 113.423 113.423 112.093 1.330 RESID 149 (G): H 8.357 8.357 8.155 0.202 RESID 150 (K): N 121.492 121.492 120.430 1.062 RESID 150 (K): HA 4.627 4.627 4.461 0.166 RESID 150 (K): H 8.574 8.574 8.223 0.351 RESID 151 (P): HA 4.342 4.342 4.352 -0.010 RESID 152 (Y): N 111.257 111.257 115.157 -3.900 RESID 152 (Y): HA 4.524 4.524 4.781 -0.257 RESID 152 (Y): H 7.127 7.127 8.034 -0.907 RESID 153 (E): N 119.670 119.670 119.995 -0.325 RESID 153 (E): HA 4.407 4.407 4.352 0.055 RESID 153 (E): H 7.603 7.603 7.365 0.238 RESID 154 (M): N 117.748 117.748 115.968 1.780 RESID 154 (M): HA 4.335 4.335 4.070 0.265 RESID 154 (M): H 8.052 8.052 7.382 0.670 RESID 155 (I): N 121.057 121.057 118.886 2.171 RESID 155 (I): HA 4.544 4.544 4.064 0.480 RESID 155 (I): H 8.393 8.393 8.226 0.167 RESID 156 (E): N 127.999 127.999 129.452 -1.453 RESID 156 (E): HA 4.872 4.872 4.671 0.201 RESID 156 (E): H 8.994 8.994 8.235 0.759 RESID 157 (C): N 123.034 123.034 121.972 1.062 RESID 157 (C): HA 5.518 5.518 5.626 -0.108 RESID 157 (C): H 9.029 9.029 8.619 0.410 RESID 158 (C): N 119.670 119.670 119.472 0.198 RESID 158 (C): HA 5.171 5.171 4.696 0.475 RESID 158 (C): H 9.344 9.344 8.906 0.438 RESID 159 (S): N 114.684 114.684 116.487 -1.803 RESID 159 (S): HA 5.112 5.112 4.768 0.344 RESID 159 (S): H 9.064 9.064 8.617 0.447 RESID 160 (T): N 111.828 111.828 113.353 -1.525 RESID 160 (T): HA 4.784 4.784 4.531 0.253 RESID 160 (T): H 7.626 7.626 7.537 0.089 RESID 161 (D): N 118.279 118.279 122.995 -4.716 RESID 161 (D): HA 4.856 4.856 4.378 0.478 RESID 161 (D): H 8.332 8.332 8.482 -0.150 RESID 162 (K): N 116.091 116.091 117.322 -1.231 RESID 162 (K): HA 3.452 3.452 3.756 -0.304 RESID 162 (K): H 9.460 9.460 8.529 0.931 RESID 163 (C): N 111.859 111.859 116.113 -4.254 RESID 163 (C): HA 4.416 4.416 4.280 0.136 RESID 163 (C): H 7.751 7.751 8.605 -0.854 RESID 164 (N): N 122.713 122.713 116.723 5.990 RESID 164 (N): HA 4.684 4.684 4.573 0.111 RESID 164 (N): H 9.396 9.396 8.420 0.976 N HA C CA CB H RESID 102 (T): -2.566 0.243 ----- ----- ----- -0.730 RESID 103 (C): -5.814 0.321 ----- ----- ----- -0.838 RESID 104 (L): 1.172 0.339 ----- ----- ----- 0.861 RESID 105 (N): 2.684 -0.166 ----- ----- ----- -0.069 RESID 106 (C): 2.599 0.297 ----- ----- ----- -0.748 RESID 107 (P): ----- 0.483 ----- ----- ----- ----- RESID 108 (E): 1.785 0.309 ----- ----- ----- -0.459 RESID 109 (M): 0.572 -0.208 ----- ----- ----- 0.385 RESID 110 (F): -5.836 0.343 ----- ----- ----- -0.154 RESID 111 (C): 0.064 -0.176 ----- ----- ----- 0.270 RESID 112 (G): 0.722 ----- ----- ----- ----- 0.192 RESID 113 (K): -0.357 -0.277 ----- ----- ----- -0.659 RESID 114 (F): -2.815 0.286 ----- ----- ----- -0.336 RESID 115 (Q): -0.548 0.181 ----- ----- ----- -0.200 RESID 116 (I): 1.802 -0.195 ----- ----- ----- 0.287 RESID 117 (C): 0.095 0.260 ----- ----- ----- 0.134 RESID 118 (R): -2.800 -0.048 ----- ----- ----- -0.170 RESID 119 (N): 0.654 0.074 ----- ----- ----- 0.356 RESID 120 (G): 1.829 ----- ----- ----- ----- 0.140 RESID 121 (E): -0.343 -0.428 ----- ----- ----- 0.518 RESID 122 (K): -1.079 0.212 ----- ----- ----- -0.835 RESID 123 (I): 4.694 0.063 ----- ----- ----- 0.610 RESID 124 (C): -1.464 0.488 ----- ----- ----- 0.486 RESID 125 (F): 1.657 0.559 ----- ----- ----- -0.065 RESID 126 (K): 2.137 0.176 ----- ----- ----- 0.156 RESID 127 (K): 0.288 -0.227 ----- ----- ----- 1.078 RESID 128 (L): 6.306 1.078 ----- ----- ----- 0.599 RESID 129 (H): -0.269 0.310 ----- ----- ----- 0.427 RESID 130 (Q): 5.376 0.007 ----- ----- ----- 0.650 RESID 131 (R): 2.493 -0.319 ----- ----- ----- -0.292 RESID 132 (R): 1.305 0.084 ----- ----- ----- -0.011 RESID 133 (A): 2.510 0.075 ----- ----- ----- 0.665 RESID 134 (L): 1.956 0.755 ----- ----- ----- 0.051 RESID 135 (S): -0.831 0.474 ----- ----- ----- 0.418 RESID 136 (W): 0.278 0.217 ----- ----- ----- 0.643 RESID 137 (R): 2.831 0.237 ----- ----- ----- 0.167 RESID 138 (Y): 3.165 0.331 ----- ----- ----- 1.319 RESID 139 (I): -3.601 -0.030 ----- ----- ----- 0.060 RESID 140 (R): -0.681 -0.279 ----- ----- ----- 0.055 RESID 141 (G): -5.572 ----- ----- ----- ----- -1.327 RESID 142 (C): -1.774 0.752 ----- ----- ----- -0.474 RESID 143 (A): -1.656 -0.035 ----- ----- ----- 0.663 RESID 144 (D): -0.712 0.267 ----- ----- ----- 0.362 RESID 145 (T): -2.048 0.023 ----- ----- ----- -0.236 RESID 146 (C): -0.687 0.280 ----- ----- ----- 0.192 RESID 147 (P): ----- -0.160 ----- ----- ----- ----- RESID 148 (V): -3.552 0.045 ----- ----- ----- -0.273 RESID 149 (G): 1.330 ----- ----- ----- ----- 0.202 RESID 150 (K): 1.062 0.166 ----- ----- ----- 0.351 RESID 151 (P): ----- -0.010 ----- ----- ----- ----- RESID 152 (Y): -3.900 -0.257 ----- ----- ----- -0.907 RESID 153 (E): -0.325 0.055 ----- ----- ----- 0.238 RESID 154 (M): 1.780 0.265 ----- ----- ----- 0.670 RESID 155 (I): 2.171 0.480 ----- ----- ----- 0.167 RESID 156 (E): -1.453 0.201 ----- ----- ----- 0.759 RESID 157 (C): 1.062 -0.108 ----- ----- ----- 0.410 RESID 158 (C): 0.198 0.475 ----- ----- ----- 0.438 RESID 159 (S): -1.803 0.344 ----- ----- ----- 0.447 RESID 160 (T): -1.525 0.253 ----- ----- ----- 0.089 RESID 161 (D): -4.716 0.478 ----- ----- ----- -0.150 RESID 162 (K): -1.231 -0.304 ----- ----- ----- 0.931 RESID 163 (C): -4.254 0.136 ----- ----- ----- -0.854 RESID 164 (N): 5.990 0.111 ----- ----- ----- 0.976 DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 61 Average Difference: -0.060 +/- 2.782 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 68 Average Difference: -0.140 +/- 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: 0.551 ppm Count: 61 Average Difference: -0.127 +/- 0.540 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 122.614 5.874 RESID 101 (L): HA 4.722 4.722 4.823 -0.101 RESID 101 (L): H 8.706 8.706 8.439 0.267 RESID 102 (T): N 117.086 117.086 120.020 -2.934 RESID 102 (T): HA 5.198 5.198 5.030 0.168 RESID 102 (T): H 7.729 7.729 8.332 -0.603 RESID 103 (C): N 119.021 119.021 124.969 -5.948 RESID 103 (C): HA 5.128 5.128 4.783 0.345 RESID 103 (C): H 8.514 8.514 8.890 -0.376 RESID 104 (L): N 123.028 123.028 121.581 1.447 RESID 104 (L): HA 4.811 4.811 4.594 0.217 RESID 104 (L): H 9.147 9.147 8.270 0.878 RESID 105 (N): N 119.029 119.029 115.924 3.105 RESID 105 (N): HA 4.806 4.806 4.898 -0.092 RESID 105 (N): H 8.611 8.611 8.644 -0.033 RESID 106 (C): N 117.427 117.427 115.474 1.953 RESID 106 (C): HA 5.227 5.227 4.873 0.354 RESID 106 (C): H 7.210 7.210 7.812 -0.602 RESID 107 (P): HA 5.064 5.064 4.659 0.405 RESID 108 (E): N 119.996 119.996 118.144 1.852 RESID 108 (E): HA 4.576 4.576 4.316 0.260 RESID 108 (E): H 7.777 7.777 8.254 -0.477 RESID 109 (M): N 121.587 121.587 120.076 1.511 RESID 109 (M): HA 3.879 3.879 4.220 -0.341 RESID 109 (M): H 8.954 8.954 8.742 0.212 RESID 110 (F): N 114.224 114.224 120.134 -5.910 RESID 110 (F): HA 4.947 4.947 4.567 0.380 RESID 110 (F): H 7.943 7.943 8.623 -0.680 RESID 111 (C): N 117.718 117.718 117.865 -0.147 RESID 111 (C): HA 4.853 4.853 4.814 0.039 RESID 111 (C): H 8.141 8.141 7.682 0.459 RESID 112 (G): N 106.232 106.232 107.596 -1.364 RESID 112 (G): H 8.738 8.738 8.627 0.111 RESID 113 (K): N 123.354 123.354 123.854 -0.500 RESID 113 (K): HA 4.391 4.391 4.667 -0.276 RESID 113 (K): H 7.064 7.064 7.751 -0.687 RESID 114 (F): N 117.507 117.507 120.854 -3.347 RESID 114 (F): HA 5.344 5.344 5.221 0.123 RESID 114 (F): H 7.823 7.823 7.940 -0.117 RESID 115 (Q): N 117.426 117.426 117.815 -0.389 RESID 115 (Q): HA 4.788 4.788 4.589 0.199 RESID 115 (Q): H 9.044 9.044 8.825 0.219 RESID 116 (I): N 124.941 124.941 123.185 1.756 RESID 116 (I): HA 4.367 4.367 4.490 -0.123 RESID 116 (I): H 8.705 8.705 8.413 0.292 RESID 117 (C): N 127.674 127.674 127.665 0.009 RESID 117 (C): HA 4.848 4.848 4.614 0.234 RESID 117 (C): H 9.103 9.103 9.024 0.079 RESID 118 (R): N 120.976 120.976 123.910 -2.934 RESID 118 (R): HA 4.512 4.512 4.548 -0.036 RESID 118 (R): H 8.396 8.396 8.559 -0.163 RESID 119 (N): N 119.240 119.240 118.393 0.847 RESID 119 (N): HA 4.560 4.560 4.484 0.076 RESID 119 (N): H 8.836 8.836 8.452 0.384 RESID 120 (G): N 111.230 111.230 108.493 2.737 RESID 120 (G): H 8.755 8.755 8.579 0.176 RESID 121 (E): N 119.650 119.650 120.882 -1.232 RESID 121 (E): HA 4.250 4.250 4.709 -0.459 RESID 121 (E): H 8.158 8.158 7.672 0.486 RESID 122 (K): N 120.471 120.471 121.919 -1.448 RESID 122 (K): HA 4.559 4.559 4.538 0.021 RESID 122 (K): H 7.622 7.622 8.419 -0.797 RESID 123 (I): N 118.223 118.223 113.941 4.282 RESID 123 (I): HA 4.756 4.756 4.668 0.088 RESID 123 (I): H 8.142 8.142 7.702 0.440 RESID 124 (C): N 118.872 118.872 120.123 -1.251 RESID 124 (C): HA 5.985 5.985 5.573 0.412 RESID 124 (C): H 9.196 9.196 8.820 0.376 RESID 125 (F): N 116.458 116.458 114.804 1.654 RESID 125 (F): HA 6.317 6.317 5.587 0.730 RESID 125 (F): H 8.958 8.958 8.955 0.003 RESID 126 (K): N 125.559 125.559 122.110 3.449 RESID 126 (K): HA 5.151 5.151 5.011 0.140 RESID 126 (K): H 9.109 9.109 8.658 0.451 RESID 127 (K): N 124.796 124.796 127.184 -2.388 RESID 127 (K): HA 5.217 5.217 5.446 -0.229 RESID 127 (K): H 9.498 9.498 8.505 0.993 RESID 128 (L): N 126.430 126.430 122.794 3.636 RESID 128 (L): HA 4.441 4.441 3.179 1.262 RESID 128 (L): H 9.105 9.105 8.503 0.602 RESID 129 (H): N 124.315 124.315 123.211 1.104 RESID 129 (H): HA 4.930 4.930 4.455 0.475 RESID 129 (H): H 9.123 9.123 7.592 1.531 RESID 130 (Q): N 120.311 120.311 115.462 4.849 RESID 130 (Q): HA 4.384 4.384 4.392 -0.008 RESID 130 (Q): H 8.246 8.246 7.862 0.384 RESID 131 (R): N 123.995 123.995 122.812 1.183 RESID 131 (R): HA 4.290 4.290 4.680 -0.390 RESID 131 (R): H 8.510 8.510 8.655 -0.145 RESID 132 (R): N 121.592 121.592 119.566 2.026 RESID 132 (R): HA 4.308 4.308 4.314 -0.006 RESID 132 (R): H 8.183 8.183 7.949 0.234 RESID 133 (A): N 124.315 124.315 120.633 3.682 RESID 133 (A): HA 4.236 4.236 4.716 -0.480 RESID 133 (A): H 8.249 8.249 7.251 0.998 RESID 134 (L): N 119.576 119.576 118.493 1.083 RESID 134 (L): HA 4.265 4.265 4.260 0.005 RESID 134 (L): H 8.146 8.146 8.292 -0.146 RESID 135 (S): N 113.103 113.103 114.356 -1.253 RESID 135 (S): HA 4.504 4.504 4.408 0.096 RESID 135 (S): H 7.980 7.980 7.822 0.158 RESID 136 (W): N 123.354 123.354 126.283 -2.929 RESID 136 (W): HA 4.853 4.853 4.943 -0.090 RESID 136 (W): H 8.027 8.027 8.373 -0.346 RESID 137 (R): N 120.614 120.614 118.865 1.749 RESID 137 (R): HA 4.674 4.674 4.729 -0.055 RESID 137 (R): H 7.991 7.991 8.057 -0.066 RESID 138 (Y): N 119.354 119.354 115.254 4.100 RESID 138 (Y): HA 5.414 5.414 4.823 0.591 RESID 138 (Y): H 9.191 9.191 7.784 1.407 RESID 139 (I): N 119.510 119.510 122.830 -3.320 RESID 139 (I): HA 4.318 4.318 4.378 -0.060 RESID 139 (I): H 9.104 9.104 8.999 0.105 RESID 140 (R): N 125.596 125.596 126.352 -0.756 RESID 140 (R): HA 4.816 4.816 5.067 -0.251 RESID 140 (R): H 8.393 8.393 8.370 0.023 RESID 141 (G): N 103.964 103.964 109.891 -5.927 RESID 141 (G): H 6.307 6.307 7.515 -1.208 RESID 142 (C): N 117.908 117.908 119.628 -1.720 RESID 142 (C): HA 5.756 5.756 5.504 0.252 RESID 142 (C): H 8.184 8.184 8.571 -0.387 RESID 143 (A): N 121.268 121.268 124.982 -3.714 RESID 143 (A): HA 4.795 4.795 5.046 -0.251 RESID 143 (A): H 9.508 9.508 9.039 0.469 RESID 144 (D): N 118.068 118.068 118.865 -0.797 RESID 144 (D): HA 4.892 4.892 4.666 0.226 RESID 144 (D): H 9.030 9.030 8.638 0.392 RESID 145 (T): N 108.476 108.476 109.207 -0.731 RESID 145 (T): HA 4.422 4.422 4.277 0.145 RESID 145 (T): H 7.401 7.401 7.566 -0.165 RESID 146 (C): N 123.516 123.516 123.100 0.416 RESID 146 (C): HA 4.713 4.713 4.403 0.310 RESID 146 (C): H 8.850 8.850 8.459 0.391 RESID 147 (P): HA 4.256 4.256 4.433 -0.177 RESID 148 (V): N 118.686 118.686 120.392 -1.706 RESID 148 (V): HA 4.086 4.086 4.092 -0.006 RESID 148 (V): H 7.857 7.857 8.188 -0.331 RESID 149 (G): N 113.423 113.423 110.171 3.252 RESID 149 (G): H 8.357 8.357 8.030 0.327 RESID 150 (K): N 121.492 121.492 121.098 0.394 RESID 150 (K): HA 4.627 4.627 4.582 0.045 RESID 150 (K): H 8.574 8.574 8.366 0.208 RESID 151 (P): HA 4.342 4.342 4.552 -0.210 RESID 152 (Y): N 111.257 111.257 119.400 -8.143 RESID 152 (Y): HA 4.524 4.524 4.449 0.075 RESID 152 (Y): H 7.127 7.127 8.226 -1.099 RESID 153 (E): N 119.670 119.670 117.278 2.392 RESID 153 (E): HA 4.407 4.407 4.313 0.094 RESID 153 (E): H 7.603 7.603 7.786 -0.183 RESID 154 (M): N 117.748 117.748 116.818 0.930 RESID 154 (M): HA 4.335 4.335 4.055 0.280 RESID 154 (M): H 8.052 8.052 7.444 0.608 RESID 155 (I): N 121.057 121.057 119.530 1.527 RESID 155 (I): HA 4.544 4.544 4.153 0.391 RESID 155 (I): H 8.393 8.393 8.304 0.089 RESID 156 (E): N 127.999 127.999 128.741 -0.742 RESID 156 (E): HA 4.872 4.872 4.526 0.346 RESID 156 (E): H 8.994 8.994 8.297 0.697 RESID 157 (C): N 123.034 123.034 119.792 3.242 RESID 157 (C): HA 5.518 5.518 5.690 -0.172 RESID 157 (C): H 9.029 9.029 8.562 0.467 RESID 158 (C): N 119.670 119.670 119.739 -0.069 RESID 158 (C): HA 5.171 5.171 4.927 0.244 RESID 158 (C): H 9.344 9.344 9.140 0.204 RESID 159 (S): N 114.684 114.684 116.341 -1.657 RESID 159 (S): HA 5.112 5.112 4.747 0.365 RESID 159 (S): H 9.064 9.064 8.498 0.566 RESID 160 (T): N 111.828 111.828 112.609 -0.781 RESID 160 (T): HA 4.784 4.784 4.499 0.285 RESID 160 (T): H 7.626 7.626 7.455 0.171 RESID 161 (D): N 118.279 118.279 123.262 -4.983 RESID 161 (D): HA 4.856 4.856 4.386 0.470 RESID 161 (D): H 8.332 8.332 8.515 -0.183 RESID 162 (K): N 116.091 116.091 118.155 -2.064 RESID 162 (K): HA 3.452 3.452 3.699 -0.247 RESID 162 (K): H 9.460 9.460 8.576 0.884 RESID 163 (C): N 111.859 111.859 114.966 -3.107 RESID 163 (C): HA 4.416 4.416 4.191 0.225 RESID 163 (C): H 7.751 7.751 8.431 -0.680 RESID 164 (N): N 122.713 122.713 117.303 5.410 RESID 164 (N): HA 4.684 4.684 4.566 0.118 RESID 164 (N): H 9.396 9.396 8.145 1.251 N HA C CA CB H RESID 102 (T): -2.934 0.168 ----- ----- ----- -0.603 RESID 103 (C): -5.948 0.345 ----- ----- ----- -0.376 RESID 104 (L): 1.447 0.217 ----- ----- ----- 0.878 RESID 105 (N): 3.105 -0.092 ----- ----- ----- -0.033 RESID 106 (C): 1.953 0.354 ----- ----- ----- -0.602 RESID 107 (P): ----- 0.405 ----- ----- ----- ----- RESID 108 (E): 1.852 0.260 ----- ----- ----- -0.477 RESID 109 (M): 1.511 -0.341 ----- ----- ----- 0.212 RESID 110 (F): -5.910 0.380 ----- ----- ----- -0.680 RESID 111 (C): -0.147 0.039 ----- ----- ----- 0.459 RESID 112 (G): -1.364 ----- ----- ----- ----- 0.111 RESID 113 (K): -0.500 -0.276 ----- ----- ----- -0.687 RESID 114 (F): -3.347 0.123 ----- ----- ----- -0.117 RESID 115 (Q): -0.389 0.199 ----- ----- ----- 0.219 RESID 116 (I): 1.756 -0.123 ----- ----- ----- 0.292 RESID 117 (C): 0.009 0.234 ----- ----- ----- 0.079 RESID 118 (R): -2.934 -0.036 ----- ----- ----- -0.163 RESID 119 (N): 0.847 0.076 ----- ----- ----- 0.384 RESID 120 (G): 2.737 ----- ----- ----- ----- 0.176 RESID 121 (E): -1.232 -0.459 ----- ----- ----- 0.486 RESID 122 (K): -1.448 0.021 ----- ----- ----- -0.797 RESID 123 (I): 4.282 0.088 ----- ----- ----- 0.440 RESID 124 (C): -1.251 0.412 ----- ----- ----- 0.376 RESID 125 (F): 1.654 0.730 ----- ----- ----- 0.003 RESID 126 (K): 3.449 0.140 ----- ----- ----- 0.451 RESID 127 (K): -2.388 -0.229 ----- ----- ----- 0.993 RESID 128 (L): 3.636 1.262 ----- ----- ----- 0.602 RESID 129 (H): 1.104 0.475 ----- ----- ----- 1.531 RESID 130 (Q): 4.849 -0.008 ----- ----- ----- 0.384 RESID 131 (R): 1.183 -0.390 ----- ----- ----- -0.145 RESID 132 (R): 2.026 -0.006 ----- ----- ----- 0.234 RESID 133 (A): 3.682 -0.480 ----- ----- ----- 0.998 RESID 134 (L): 1.083 0.005 ----- ----- ----- -0.146 RESID 135 (S): -1.253 0.096 ----- ----- ----- 0.158 RESID 136 (W): -2.929 -0.090 ----- ----- ----- -0.346 RESID 137 (R): 1.749 -0.055 ----- ----- ----- -0.066 RESID 138 (Y): 4.100 0.591 ----- ----- ----- 1.407 RESID 139 (I): -3.320 -0.060 ----- ----- ----- 0.105 RESID 140 (R): -0.756 -0.251 ----- ----- ----- 0.023 RESID 141 (G): -5.927 ----- ----- ----- ----- -1.208 RESID 142 (C): -1.720 0.252 ----- ----- ----- -0.387 RESID 143 (A): -3.714 -0.251 ----- ----- ----- 0.469 RESID 144 (D): -0.797 0.226 ----- ----- ----- 0.392 RESID 145 (T): -0.731 0.145 ----- ----- ----- -0.165 RESID 146 (C): 0.416 0.310 ----- ----- ----- 0.391 RESID 147 (P): ----- -0.177 ----- ----- ----- ----- RESID 148 (V): -1.706 -0.006 ----- ----- ----- -0.331 RESID 149 (G): 3.252 ----- ----- ----- ----- 0.327 RESID 150 (K): 0.394 0.045 ----- ----- ----- 0.208 RESID 151 (P): ----- -0.210 ----- ----- ----- ----- RESID 152 (Y): -8.143 0.075 ----- ----- ----- -1.099 RESID 153 (E): 2.392 0.094 ----- ----- ----- -0.183 RESID 154 (M): 0.930 0.280 ----- ----- ----- 0.608 RESID 155 (I): 1.527 0.391 ----- ----- ----- 0.089 RESID 156 (E): -0.742 0.346 ----- ----- ----- 0.697 RESID 157 (C): 3.242 -0.172 ----- ----- ----- 0.467 RESID 158 (C): -0.069 0.244 ----- ----- ----- 0.204 RESID 159 (S): -1.657 0.365 ----- ----- ----- 0.566 RESID 160 (T): -0.781 0.285 ----- ----- ----- 0.171 RESID 161 (D): -4.983 0.470 ----- ----- ----- -0.183 RESID 162 (K): -2.064 -0.247 ----- ----- ----- 0.884 RESID 163 (C): -3.107 0.225 ----- ----- ----- -0.680 RESID 164 (N): 5.410 0.118 ----- ----- ----- 1.251 DATA CS_STAT_INFO N RMS: 2.965 ppm Count: 61 Average Difference: 0.045 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 68 Average Difference: -0.105 +/- 0.305 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: 61 Average Difference: -0.140 +/- 0.559 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 123.054 5.434 RESID 101 (L): HA 4.722 4.722 4.892 -0.170 RESID 101 (L): H 8.706 8.706 8.449 0.257 RESID 102 (T): N 117.086 117.086 119.844 -2.758 RESID 102 (T): HA 5.198 5.198 4.989 0.209 RESID 102 (T): H 7.729 7.729 8.439 -0.710 RESID 103 (C): N 119.021 119.021 124.590 -5.569 RESID 103 (C): HA 5.128 5.128 4.817 0.311 RESID 103 (C): H 8.514 8.514 9.419 -0.905 RESID 104 (L): N 123.028 123.028 121.199 1.829 RESID 104 (L): HA 4.811 4.811 4.605 0.206 RESID 104 (L): H 9.147 9.147 8.262 0.885 RESID 105 (N): N 119.029 119.029 118.731 0.298 RESID 105 (N): HA 4.806 4.806 4.925 -0.119 RESID 105 (N): H 8.611 8.611 8.660 -0.049 RESID 106 (C): N 117.427 117.427 116.335 1.092 RESID 106 (C): HA 5.227 5.227 4.796 0.431 RESID 106 (C): H 7.210 7.210 7.745 -0.535 RESID 107 (P): HA 5.064 5.064 4.354 0.710 RESID 108 (E): N 119.996 119.996 118.458 1.538 RESID 108 (E): HA 4.576 4.576 4.269 0.307 RESID 108 (E): H 7.777 7.777 7.983 -0.206 RESID 109 (M): N 121.587 121.587 120.989 0.598 RESID 109 (M): HA 3.879 3.879 4.300 -0.421 RESID 109 (M): H 8.954 8.954 8.624 0.330 RESID 110 (F): N 114.224 114.224 120.645 -6.421 RESID 110 (F): HA 4.947 4.947 4.596 0.351 RESID 110 (F): H 7.943 7.943 8.624 -0.681 RESID 111 (C): N 117.718 117.718 118.385 -0.667 RESID 111 (C): HA 4.853 4.853 4.877 -0.024 RESID 111 (C): H 8.141 8.141 7.728 0.413 RESID 112 (G): N 106.232 106.232 107.329 -1.097 RESID 112 (G): H 8.738 8.738 8.711 0.027 RESID 113 (K): N 123.354 123.354 123.558 -0.204 RESID 113 (K): HA 4.391 4.391 4.662 -0.271 RESID 113 (K): H 7.064 7.064 7.660 -0.596 RESID 114 (F): N 117.507 117.507 121.094 -3.587 RESID 114 (F): HA 5.344 5.344 5.152 0.192 RESID 114 (F): H 7.823 7.823 8.127 -0.304 RESID 115 (Q): N 117.426 117.426 118.065 -0.639 RESID 115 (Q): HA 4.788 4.788 4.596 0.192 RESID 115 (Q): H 9.044 9.044 9.148 -0.104 RESID 116 (I): N 124.941 124.941 123.372 1.569 RESID 116 (I): HA 4.367 4.367 4.618 -0.251 RESID 116 (I): H 8.705 8.705 8.448 0.257 RESID 117 (C): N 127.674 127.674 127.683 -0.009 RESID 117 (C): HA 4.848 4.848 4.615 0.233 RESID 117 (C): H 9.103 9.103 8.928 0.175 RESID 118 (R): N 120.976 120.976 123.523 -2.547 RESID 118 (R): HA 4.512 4.512 4.518 -0.006 RESID 118 (R): H 8.396 8.396 8.524 -0.128 RESID 119 (N): N 119.240 119.240 118.069 1.171 RESID 119 (N): HA 4.560 4.560 4.485 0.075 RESID 119 (N): H 8.836 8.836 8.346 0.490 RESID 120 (G): N 111.230 111.230 111.407 -0.177 RESID 120 (G): H 8.755 8.755 8.504 0.251 RESID 121 (E): N 119.650 119.650 119.956 -0.306 RESID 121 (E): HA 4.250 4.250 4.702 -0.452 RESID 121 (E): H 8.158 8.158 7.607 0.551 RESID 122 (K): N 120.471 120.471 121.431 -0.960 RESID 122 (K): HA 4.559 4.559 4.471 0.088 RESID 122 (K): H 7.622 7.622 8.598 -0.976 RESID 123 (I): N 118.223 118.223 112.879 5.344 RESID 123 (I): HA 4.756 4.756 4.843 -0.087 RESID 123 (I): H 8.142 8.142 7.507 0.635 RESID 124 (C): N 118.872 118.872 121.405 -2.533 RESID 124 (C): HA 5.985 5.985 5.460 0.525 RESID 124 (C): H 9.196 9.196 8.732 0.464 RESID 125 (F): N 116.458 116.458 114.962 1.496 RESID 125 (F): HA 6.317 6.317 5.761 0.556 RESID 125 (F): H 8.958 8.958 9.032 -0.074 RESID 126 (K): N 125.559 125.559 123.524 2.035 RESID 126 (K): HA 5.151 5.151 5.074 0.077 RESID 126 (K): H 9.109 9.109 9.132 -0.023 RESID 127 (K): N 124.796 124.796 125.391 -0.595 RESID 127 (K): HA 5.217 5.217 5.442 -0.225 RESID 127 (K): H 9.498 9.498 8.413 1.085 RESID 128 (L): N 126.430 126.430 120.495 5.935 RESID 128 (L): HA 4.441 4.441 3.655 0.786 RESID 128 (L): H 9.105 9.105 8.510 0.595 RESID 129 (H): N 124.315 124.315 120.947 3.368 RESID 129 (H): HA 4.930 4.930 4.532 0.398 RESID 129 (H): H 9.123 9.123 8.171 0.952 RESID 130 (Q): N 120.311 120.311 115.740 4.571 RESID 130 (Q): HA 4.384 4.384 4.492 -0.108 RESID 130 (Q): H 8.246 8.246 7.787 0.459 RESID 131 (R): N 123.995 123.995 121.738 2.257 RESID 131 (R): HA 4.290 4.290 4.387 -0.097 RESID 131 (R): H 8.510 8.510 8.743 -0.234 RESID 132 (R): N 121.592 121.592 119.874 1.718 RESID 132 (R): HA 4.308 4.308 4.282 0.026 RESID 132 (R): H 8.183 8.183 8.372 -0.189 RESID 133 (A): N 124.315 124.315 122.725 1.590 RESID 133 (A): HA 4.236 4.236 4.223 0.013 RESID 133 (A): H 8.249 8.249 8.032 0.217 RESID 134 (L): N 119.576 119.576 121.234 -1.658 RESID 134 (L): HA 4.265 4.265 4.567 -0.302 RESID 134 (L): H 8.146 8.146 8.255 -0.109 RESID 135 (S): N 113.103 113.103 115.839 -2.736 RESID 135 (S): HA 4.504 4.504 4.130 0.374 RESID 135 (S): H 7.980 7.980 7.965 0.015 RESID 136 (W): N 123.354 123.354 120.597 2.757 RESID 136 (W): HA 4.853 4.853 4.357 0.496 RESID 136 (W): H 8.027 8.027 7.811 0.216 RESID 137 (R): N 120.614 120.614 120.619 -0.005 RESID 137 (R): HA 4.674 4.674 4.646 0.028 RESID 137 (R): H 7.991 7.991 8.278 -0.287 RESID 138 (Y): N 119.354 119.354 119.260 0.094 RESID 138 (Y): HA 5.414 5.414 4.547 0.867 RESID 138 (Y): H 9.191 9.191 8.828 0.363 RESID 139 (I): N 119.510 119.510 123.041 -3.531 RESID 139 (I): HA 4.318 4.318 4.408 -0.090 RESID 139 (I): H 9.104 9.104 9.203 -0.099 RESID 140 (R): N 125.596 125.596 126.878 -1.282 RESID 140 (R): HA 4.816 4.816 5.078 -0.262 RESID 140 (R): H 8.393 8.393 8.661 -0.268 RESID 141 (G): N 103.964 103.964 110.338 -6.374 RESID 141 (G): H 6.307 6.307 7.566 -1.259 RESID 142 (C): N 117.908 117.908 119.576 -1.668 RESID 142 (C): HA 5.756 5.756 5.151 0.605 RESID 142 (C): H 8.184 8.184 8.663 -0.479 RESID 143 (A): N 121.268 121.268 122.490 -1.222 RESID 143 (A): HA 4.795 4.795 4.869 -0.074 RESID 143 (A): H 9.508 9.508 8.738 0.770 RESID 144 (D): N 118.068 118.068 118.565 -0.497 RESID 144 (D): HA 4.892 4.892 4.657 0.235 RESID 144 (D): H 9.030 9.030 8.599 0.431 RESID 145 (T): N 108.476 108.476 110.776 -2.300 RESID 145 (T): HA 4.422 4.422 4.347 0.075 RESID 145 (T): H 7.401 7.401 7.650 -0.249 RESID 146 (C): N 123.516 123.516 124.888 -1.372 RESID 146 (C): HA 4.713 4.713 4.428 0.285 RESID 146 (C): H 8.850 8.850 8.726 0.124 RESID 147 (P): HA 4.256 4.256 4.439 -0.183 RESID 148 (V): N 118.686 118.686 121.091 -2.405 RESID 148 (V): HA 4.086 4.086 4.123 -0.037 RESID 148 (V): H 7.857 7.857 8.194 -0.337 RESID 149 (G): N 113.423 113.423 110.950 2.473 RESID 149 (G): H 8.357 8.357 8.027 0.330 RESID 150 (K): N 121.492 121.492 120.288 1.204 RESID 150 (K): HA 4.627 4.627 4.371 0.256 RESID 150 (K): H 8.574 8.574 8.138 0.436 RESID 151 (P): HA 4.342 4.342 4.337 0.005 RESID 152 (Y): N 111.257 111.257 114.545 -3.288 RESID 152 (Y): HA 4.524 4.524 4.750 -0.226 RESID 152 (Y): H 7.127 7.127 7.524 -0.397 RESID 153 (E): N 119.670 119.670 118.466 1.204 RESID 153 (E): HA 4.407 4.407 4.341 0.066 RESID 153 (E): H 7.603 7.603 7.181 0.422 RESID 154 (M): N 117.748 117.748 115.759 1.989 RESID 154 (M): HA 4.335 4.335 4.053 0.282 RESID 154 (M): H 8.052 8.052 7.355 0.697 RESID 155 (I): N 121.057 121.057 119.081 1.976 RESID 155 (I): HA 4.544 4.544 4.038 0.506 RESID 155 (I): H 8.393 8.393 8.222 0.171 RESID 156 (E): N 127.999 127.999 129.583 -1.584 RESID 156 (E): HA 4.872 4.872 4.687 0.185 RESID 156 (E): H 8.994 8.994 8.563 0.431 RESID 157 (C): N 123.034 123.034 121.777 1.257 RESID 157 (C): HA 5.518 5.518 5.634 -0.116 RESID 157 (C): H 9.029 9.029 8.606 0.423 RESID 158 (C): N 119.670 119.670 118.796 0.874 RESID 158 (C): HA 5.171 5.171 4.731 0.440 RESID 158 (C): H 9.344 9.344 8.923 0.421 RESID 159 (S): N 114.684 114.684 115.354 -0.670 RESID 159 (S): HA 5.112 5.112 4.672 0.440 RESID 159 (S): H 9.064 9.064 8.497 0.567 RESID 160 (T): N 111.828 111.828 113.353 -1.525 RESID 160 (T): HA 4.784 4.784 4.598 0.186 RESID 160 (T): H 7.626 7.626 7.479 0.147 RESID 161 (D): N 118.279 118.279 122.988 -4.709 RESID 161 (D): HA 4.856 4.856 4.403 0.453 RESID 161 (D): H 8.332 8.332 8.486 -0.154 RESID 162 (K): N 116.091 116.091 117.550 -1.459 RESID 162 (K): HA 3.452 3.452 3.732 -0.280 RESID 162 (K): H 9.460 9.460 8.402 1.058 RESID 163 (C): N 111.859 111.859 115.644 -3.785 RESID 163 (C): HA 4.416 4.416 4.228 0.188 RESID 163 (C): H 7.751 7.751 8.578 -0.827 RESID 164 (N): N 122.713 122.713 117.113 5.600 RESID 164 (N): HA 4.684 4.684 4.621 0.063 RESID 164 (N): H 9.396 9.396 8.255 1.141 N HA C CA CB H RESID 102 (T): -2.758 0.209 ----- ----- ----- -0.710 RESID 103 (C): -5.569 0.311 ----- ----- ----- -0.905 RESID 104 (L): 1.829 0.206 ----- ----- ----- 0.885 RESID 105 (N): 0.298 -0.119 ----- ----- ----- -0.049 RESID 106 (C): 1.092 0.431 ----- ----- ----- -0.535 RESID 107 (P): ----- 0.710 ----- ----- ----- ----- RESID 108 (E): 1.538 0.307 ----- ----- ----- -0.206 RESID 109 (M): 0.598 -0.421 ----- ----- ----- 0.330 RESID 110 (F): -6.421 0.351 ----- ----- ----- -0.681 RESID 111 (C): -0.667 -0.024 ----- ----- ----- 0.413 RESID 112 (G): -1.097 ----- ----- ----- ----- 0.027 RESID 113 (K): -0.204 -0.271 ----- ----- ----- -0.596 RESID 114 (F): -3.587 0.192 ----- ----- ----- -0.304 RESID 115 (Q): -0.639 0.192 ----- ----- ----- -0.104 RESID 116 (I): 1.569 -0.251 ----- ----- ----- 0.257 RESID 117 (C): -0.009 0.233 ----- ----- ----- 0.175 RESID 118 (R): -2.547 -0.006 ----- ----- ----- -0.128 RESID 119 (N): 1.171 0.075 ----- ----- ----- 0.490 RESID 120 (G): -0.177 ----- ----- ----- ----- 0.251 RESID 121 (E): -0.306 -0.452 ----- ----- ----- 0.551 RESID 122 (K): -0.960 0.088 ----- ----- ----- -0.976 RESID 123 (I): 5.344 -0.087 ----- ----- ----- 0.635 RESID 124 (C): -2.533 0.525 ----- ----- ----- 0.464 RESID 125 (F): 1.496 0.556 ----- ----- ----- -0.074 RESID 126 (K): 2.035 0.077 ----- ----- ----- -0.023 RESID 127 (K): -0.595 -0.225 ----- ----- ----- 1.085 RESID 128 (L): 5.935 0.786 ----- ----- ----- 0.595 RESID 129 (H): 3.368 0.398 ----- ----- ----- 0.952 RESID 130 (Q): 4.571 -0.108 ----- ----- ----- 0.459 RESID 131 (R): 2.257 -0.097 ----- ----- ----- -0.234 RESID 132 (R): 1.718 0.026 ----- ----- ----- -0.189 RESID 133 (A): 1.590 0.013 ----- ----- ----- 0.217 RESID 134 (L): -1.658 -0.302 ----- ----- ----- -0.109 RESID 135 (S): -2.736 0.374 ----- ----- ----- 0.015 RESID 136 (W): 2.757 0.496 ----- ----- ----- 0.216 RESID 137 (R): -0.005 0.028 ----- ----- ----- -0.287 RESID 138 (Y): 0.094 0.867 ----- ----- ----- 0.363 RESID 139 (I): -3.531 -0.090 ----- ----- ----- -0.099 RESID 140 (R): -1.282 -0.262 ----- ----- ----- -0.268 RESID 141 (G): -6.374 ----- ----- ----- ----- -1.259 RESID 142 (C): -1.668 0.605 ----- ----- ----- -0.479 RESID 143 (A): -1.222 -0.074 ----- ----- ----- 0.770 RESID 144 (D): -0.497 0.235 ----- ----- ----- 0.431 RESID 145 (T): -2.300 0.075 ----- ----- ----- -0.249 RESID 146 (C): -1.372 0.285 ----- ----- ----- 0.124 RESID 147 (P): ----- -0.183 ----- ----- ----- ----- RESID 148 (V): -2.405 -0.037 ----- ----- ----- -0.337 RESID 149 (G): 2.473 ----- ----- ----- ----- 0.330 RESID 150 (K): 1.204 0.256 ----- ----- ----- 0.436 RESID 151 (P): ----- 0.005 ----- ----- ----- ----- RESID 152 (Y): -3.288 -0.226 ----- ----- ----- -0.397 RESID 153 (E): 1.204 0.066 ----- ----- ----- 0.422 RESID 154 (M): 1.989 0.282 ----- ----- ----- 0.697 RESID 155 (I): 1.976 0.506 ----- ----- ----- 0.171 RESID 156 (E): -1.584 0.185 ----- ----- ----- 0.431 RESID 157 (C): 1.257 -0.116 ----- ----- ----- 0.423 RESID 158 (C): 0.874 0.440 ----- ----- ----- 0.421 RESID 159 (S): -0.670 0.440 ----- ----- ----- 0.567 RESID 160 (T): -1.525 0.186 ----- ----- ----- 0.147 RESID 161 (D): -4.709 0.453 ----- ----- ----- -0.154 RESID 162 (K): -1.459 -0.280 ----- ----- ----- 1.058 RESID 163 (C): -3.785 0.188 ----- ----- ----- -0.827 RESID 164 (N): 5.600 0.063 ----- ----- ----- 1.141 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 61 Average Difference: 0.145 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 68 Average Difference: -0.123 +/- 0.304 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: 0.529 ppm Count: 61 Average Difference: -0.099 +/- 0.524 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 123.064 5.424 RESID 101 (L): HA 4.722 4.722 4.870 -0.148 RESID 101 (L): H 8.706 8.706 8.544 0.162 RESID 102 (T): N 117.086 117.086 119.757 -2.671 RESID 102 (T): HA 5.198 5.198 4.939 0.259 RESID 102 (T): H 7.729 7.729 8.292 -0.563 RESID 103 (C): N 119.021 119.021 125.229 -6.208 RESID 103 (C): HA 5.128 5.128 4.806 0.322 RESID 103 (C): H 8.514 8.514 9.345 -0.831 RESID 104 (L): N 123.028 123.028 121.670 1.358 RESID 104 (L): HA 4.811 4.811 4.472 0.339 RESID 104 (L): H 9.147 9.147 8.307 0.840 RESID 105 (N): N 119.029 119.029 117.504 1.525 RESID 105 (N): HA 4.806 4.806 4.869 -0.063 RESID 105 (N): H 8.611 8.611 8.732 -0.121 RESID 106 (C): N 117.427 117.427 117.193 0.234 RESID 106 (C): HA 5.227 5.227 4.885 0.342 RESID 106 (C): H 7.210 7.210 8.096 -0.886 RESID 107 (P): HA 5.064 5.064 4.347 0.717 RESID 108 (E): N 119.996 119.996 118.551 1.445 RESID 108 (E): HA 4.576 4.576 4.309 0.267 RESID 108 (E): H 7.777 7.777 8.096 -0.319 RESID 109 (M): N 121.587 121.587 119.929 1.658 RESID 109 (M): HA 3.879 3.879 4.073 -0.194 RESID 109 (M): H 8.954 8.954 8.460 0.494 RESID 110 (F): N 114.224 114.224 120.436 -6.212 RESID 110 (F): HA 4.947 4.947 4.586 0.361 RESID 110 (F): H 7.943 7.943 7.958 -0.015 RESID 111 (C): N 117.718 117.718 119.122 -1.404 RESID 111 (C): HA 4.853 4.853 5.028 -0.175 RESID 111 (C): H 8.141 8.141 8.165 -0.024 RESID 112 (G): N 106.232 106.232 107.979 -1.747 RESID 112 (G): H 8.738 8.738 8.618 0.120 RESID 113 (K): N 123.354 123.354 123.356 -0.002 RESID 113 (K): HA 4.391 4.391 4.570 -0.179 RESID 113 (K): H 7.064 7.064 7.683 -0.619 RESID 114 (F): N 117.507 117.507 119.948 -2.441 RESID 114 (F): HA 5.344 5.344 5.099 0.245 RESID 114 (F): H 7.823 7.823 8.059 -0.236 RESID 115 (Q): N 117.426 117.426 118.516 -1.090 RESID 115 (Q): HA 4.788 4.788 4.727 0.061 RESID 115 (Q): H 9.044 9.044 9.256 -0.212 RESID 116 (I): N 124.941 124.941 123.540 1.401 RESID 116 (I): HA 4.367 4.367 4.508 -0.141 RESID 116 (I): H 8.705 8.705 8.423 0.282 RESID 117 (C): N 127.674 127.674 127.603 0.071 RESID 117 (C): HA 4.848 4.848 4.582 0.266 RESID 117 (C): H 9.103 9.103 8.915 0.188 RESID 118 (R): N 120.976 120.976 124.187 -3.211 RESID 118 (R): HA 4.512 4.512 4.566 -0.054 RESID 118 (R): H 8.396 8.396 8.543 -0.147 RESID 119 (N): N 119.240 119.240 118.701 0.539 RESID 119 (N): HA 4.560 4.560 4.449 0.111 RESID 119 (N): H 8.836 8.836 8.401 0.435 RESID 120 (G): N 111.230 111.230 111.316 -0.086 RESID 120 (G): H 8.755 8.755 8.591 0.164 RESID 121 (E): N 119.650 119.650 120.068 -0.418 RESID 121 (E): HA 4.250 4.250 4.678 -0.428 RESID 121 (E): H 8.158 8.158 7.616 0.542 RESID 122 (K): N 120.471 120.471 121.743 -1.272 RESID 122 (K): HA 4.559 4.559 4.437 0.122 RESID 122 (K): H 7.622 7.622 8.610 -0.988 RESID 123 (I): N 118.223 118.223 114.604 3.619 RESID 123 (I): HA 4.756 4.756 4.610 0.146 RESID 123 (I): H 8.142 8.142 7.550 0.592 RESID 124 (C): N 118.872 118.872 120.683 -1.811 RESID 124 (C): HA 5.985 5.985 5.457 0.528 RESID 124 (C): H 9.196 9.196 8.755 0.441 RESID 125 (F): N 116.458 116.458 114.837 1.621 RESID 125 (F): HA 6.317 6.317 5.776 0.541 RESID 125 (F): H 8.958 8.958 8.985 -0.027 RESID 126 (K): N 125.559 125.559 123.178 2.381 RESID 126 (K): HA 5.151 5.151 5.008 0.143 RESID 126 (K): H 9.109 9.109 8.878 0.231 RESID 127 (K): N 124.796 124.796 124.707 0.089 RESID 127 (K): HA 5.217 5.217 5.526 -0.309 RESID 127 (K): H 9.498 9.498 8.317 1.181 RESID 128 (L): N 126.430 126.430 120.855 5.575 RESID 128 (L): HA 4.441 4.441 3.939 0.502 RESID 128 (L): H 9.105 9.105 8.608 0.497 RESID 129 (H): N 124.315 124.315 123.483 0.832 RESID 129 (H): HA 4.930 4.930 4.787 0.143 RESID 129 (H): H 9.123 9.123 8.637 0.486 RESID 130 (Q): N 120.311 120.311 117.410 2.901 RESID 130 (Q): HA 4.384 4.384 4.323 0.061 RESID 130 (Q): H 8.246 8.246 7.310 0.936 RESID 131 (R): N 123.995 123.995 123.410 0.585 RESID 131 (R): HA 4.290 4.290 4.070 0.220 RESID 131 (R): H 8.510 8.510 8.649 -0.139 RESID 132 (R): N 121.592 121.592 118.280 3.312 RESID 132 (R): HA 4.308 4.308 4.417 -0.108 RESID 132 (R): H 8.183 8.183 8.186 -0.003 RESID 133 (A): N 124.315 124.315 124.962 -0.647 RESID 133 (A): HA 4.236 4.236 4.558 -0.322 RESID 133 (A): H 8.249 8.249 8.048 0.201 RESID 134 (L): N 119.576 119.576 117.209 2.367 RESID 134 (L): HA 4.265 4.265 4.348 -0.083 RESID 134 (L): H 8.146 8.146 8.388 -0.242 RESID 135 (S): N 113.103 113.103 114.693 -1.590 RESID 135 (S): HA 4.504 4.504 4.324 0.180 RESID 135 (S): H 7.980 7.980 7.548 0.432 RESID 136 (W): N 123.354 123.354 116.673 6.681 RESID 136 (W): HA 4.853 4.853 4.668 0.185 RESID 136 (W): H 8.027 8.027 7.736 0.291 RESID 137 (R): N 120.614 120.614 118.911 1.703 RESID 137 (R): HA 4.674 4.674 4.611 0.063 RESID 137 (R): H 7.991 7.991 8.966 -0.975 RESID 138 (Y): N 119.354 119.354 117.139 2.215 RESID 138 (Y): HA 5.414 5.414 5.431 -0.017 RESID 138 (Y): H 9.191 9.191 7.791 1.400 RESID 139 (I): N 119.510 119.510 123.367 -3.857 RESID 139 (I): HA 4.318 4.318 4.329 -0.011 RESID 139 (I): H 9.104 9.104 9.301 -0.197 RESID 140 (R): N 125.596 125.596 126.235 -0.639 RESID 140 (R): HA 4.816 4.816 5.069 -0.253 RESID 140 (R): H 8.393 8.393 8.615 -0.222 RESID 141 (G): N 103.964 103.964 109.930 -5.966 RESID 141 (G): H 6.307 6.307 7.593 -1.286 RESID 142 (C): N 117.908 117.908 119.060 -1.152 RESID 142 (C): HA 5.756 5.756 4.882 0.874 RESID 142 (C): H 8.184 8.184 8.682 -0.498 RESID 143 (A): N 121.268 121.268 123.412 -2.144 RESID 143 (A): HA 4.795 4.795 4.804 -0.009 RESID 143 (A): H 9.508 9.508 8.822 0.686 RESID 144 (D): N 118.068 118.068 118.785 -0.717 RESID 144 (D): HA 4.892 4.892 4.658 0.234 RESID 144 (D): H 9.030 9.030 8.599 0.431 RESID 145 (T): N 108.476 108.476 109.927 -1.451 RESID 145 (T): HA 4.422 4.422 4.400 0.022 RESID 145 (T): H 7.401 7.401 7.518 -0.117 RESID 146 (C): N 123.516 123.516 123.632 -0.116 RESID 146 (C): HA 4.713 4.713 4.474 0.239 RESID 146 (C): H 8.850 8.850 8.401 0.449 RESID 147 (P): HA 4.256 4.256 4.453 -0.197 RESID 148 (V): N 118.686 118.686 118.975 -0.289 RESID 148 (V): HA 4.086 4.086 4.244 -0.158 RESID 148 (V): H 7.857 7.857 8.144 -0.287 RESID 149 (G): N 113.423 113.423 110.702 2.721 RESID 149 (G): H 8.357 8.357 8.147 0.210 RESID 150 (K): N 121.492 121.492 120.589 0.903 RESID 150 (K): HA 4.627 4.627 4.457 0.170 RESID 150 (K): H 8.574 8.574 8.561 0.013 RESID 151 (P): HA 4.342 4.342 4.401 -0.059 RESID 152 (Y): N 111.257 111.257 117.861 -6.604 RESID 152 (Y): HA 4.524 4.524 4.527 -0.003 RESID 152 (Y): H 7.127 7.127 8.488 -1.361 RESID 153 (E): N 119.670 119.670 119.146 0.524 RESID 153 (E): HA 4.407 4.407 4.299 0.108 RESID 153 (E): H 7.603 7.603 7.703 -0.100 RESID 154 (M): N 117.748 117.748 116.027 1.721 RESID 154 (M): HA 4.335 4.335 4.049 0.286 RESID 154 (M): H 8.052 8.052 7.399 0.653 RESID 155 (I): N 121.057 121.057 118.786 2.271 RESID 155 (I): HA 4.544 4.544 4.183 0.361 RESID 155 (I): H 8.393 8.393 8.279 0.114 RESID 156 (E): N 127.999 127.999 129.112 -1.113 RESID 156 (E): HA 4.872 4.872 4.691 0.181 RESID 156 (E): H 8.994 8.994 8.667 0.327 RESID 157 (C): N 123.034 123.034 121.904 1.130 RESID 157 (C): HA 5.518 5.518 5.661 -0.143 RESID 157 (C): H 9.029 9.029 8.642 0.387 RESID 158 (C): N 119.670 119.670 119.752 -0.082 RESID 158 (C): HA 5.171 5.171 4.961 0.210 RESID 158 (C): H 9.344 9.344 9.064 0.280 RESID 159 (S): N 114.684 114.684 116.157 -1.473 RESID 159 (S): HA 5.112 5.112 4.749 0.363 RESID 159 (S): H 9.064 9.064 8.490 0.574 RESID 160 (T): N 111.828 111.828 112.414 -0.586 RESID 160 (T): HA 4.784 4.784 4.485 0.299 RESID 160 (T): H 7.626 7.626 7.454 0.172 RESID 161 (D): N 118.279 118.279 123.333 -5.054 RESID 161 (D): HA 4.856 4.856 4.367 0.489 RESID 161 (D): H 8.332 8.332 8.524 -0.192 RESID 162 (K): N 116.091 116.091 117.884 -1.793 RESID 162 (K): HA 3.452 3.452 3.709 -0.257 RESID 162 (K): H 9.460 9.460 8.339 1.121 RESID 163 (C): N 111.859 111.859 114.850 -2.991 RESID 163 (C): HA 4.416 4.416 4.193 0.223 RESID 163 (C): H 7.751 7.751 8.464 -0.713 RESID 164 (N): N 122.713 122.713 117.490 5.223 RESID 164 (N): HA 4.684 4.684 4.596 0.088 RESID 164 (N): H 9.396 9.396 8.108 1.288 N HA C CA CB H RESID 102 (T): -2.671 0.259 ----- ----- ----- -0.563 RESID 103 (C): -6.208 0.322 ----- ----- ----- -0.831 RESID 104 (L): 1.358 0.339 ----- ----- ----- 0.840 RESID 105 (N): 1.525 -0.063 ----- ----- ----- -0.121 RESID 106 (C): 0.234 0.342 ----- ----- ----- -0.886 RESID 107 (P): ----- 0.717 ----- ----- ----- ----- RESID 108 (E): 1.445 0.267 ----- ----- ----- -0.319 RESID 109 (M): 1.658 -0.194 ----- ----- ----- 0.494 RESID 110 (F): -6.212 0.361 ----- ----- ----- -0.015 RESID 111 (C): -1.404 -0.175 ----- ----- ----- -0.024 RESID 112 (G): -1.747 ----- ----- ----- ----- 0.120 RESID 113 (K): -0.002 -0.179 ----- ----- ----- -0.619 RESID 114 (F): -2.441 0.245 ----- ----- ----- -0.236 RESID 115 (Q): -1.090 0.061 ----- ----- ----- -0.212 RESID 116 (I): 1.401 -0.141 ----- ----- ----- 0.282 RESID 117 (C): 0.071 0.266 ----- ----- ----- 0.188 RESID 118 (R): -3.211 -0.054 ----- ----- ----- -0.147 RESID 119 (N): 0.539 0.111 ----- ----- ----- 0.435 RESID 120 (G): -0.086 ----- ----- ----- ----- 0.164 RESID 121 (E): -0.418 -0.428 ----- ----- ----- 0.542 RESID 122 (K): -1.272 0.122 ----- ----- ----- -0.988 RESID 123 (I): 3.619 0.146 ----- ----- ----- 0.592 RESID 124 (C): -1.811 0.528 ----- ----- ----- 0.441 RESID 125 (F): 1.621 0.541 ----- ----- ----- -0.027 RESID 126 (K): 2.381 0.143 ----- ----- ----- 0.231 RESID 127 (K): 0.089 -0.309 ----- ----- ----- 1.181 RESID 128 (L): 5.575 0.502 ----- ----- ----- 0.497 RESID 129 (H): 0.832 0.143 ----- ----- ----- 0.486 RESID 130 (Q): 2.901 0.061 ----- ----- ----- 0.936 RESID 131 (R): 0.585 0.220 ----- ----- ----- -0.139 RESID 132 (R): 3.312 -0.108 ----- ----- ----- -0.003 RESID 133 (A): -0.647 -0.322 ----- ----- ----- 0.201 RESID 134 (L): 2.367 -0.083 ----- ----- ----- -0.242 RESID 135 (S): -1.590 0.180 ----- ----- ----- 0.432 RESID 136 (W): 6.681 0.185 ----- ----- ----- 0.291 RESID 137 (R): 1.703 0.063 ----- ----- ----- -0.975 RESID 138 (Y): 2.215 -0.017 ----- ----- ----- 1.400 RESID 139 (I): -3.857 -0.011 ----- ----- ----- -0.197 RESID 140 (R): -0.639 -0.253 ----- ----- ----- -0.222 RESID 141 (G): -5.966 ----- ----- ----- ----- -1.286 RESID 142 (C): -1.152 0.874 ----- ----- ----- -0.498 RESID 143 (A): -2.144 -0.009 ----- ----- ----- 0.686 RESID 144 (D): -0.717 0.234 ----- ----- ----- 0.431 RESID 145 (T): -1.451 0.022 ----- ----- ----- -0.117 RESID 146 (C): -0.116 0.239 ----- ----- ----- 0.449 RESID 147 (P): ----- -0.197 ----- ----- ----- ----- RESID 148 (V): -0.289 -0.158 ----- ----- ----- -0.287 RESID 149 (G): 2.721 ----- ----- ----- ----- 0.210 RESID 150 (K): 0.903 0.170 ----- ----- ----- 0.013 RESID 151 (P): ----- -0.059 ----- ----- ----- ----- RESID 152 (Y): -6.604 -0.003 ----- ----- ----- -1.361 RESID 153 (E): 0.524 0.108 ----- ----- ----- -0.100 RESID 154 (M): 1.721 0.286 ----- ----- ----- 0.653 RESID 155 (I): 2.271 0.361 ----- ----- ----- 0.114 RESID 156 (E): -1.113 0.181 ----- ----- ----- 0.327 RESID 157 (C): 1.130 -0.143 ----- ----- ----- 0.387 RESID 158 (C): -0.082 0.210 ----- ----- ----- 0.280 RESID 159 (S): -1.473 0.363 ----- ----- ----- 0.574 RESID 160 (T): -0.586 0.299 ----- ----- ----- 0.172 RESID 161 (D): -5.054 0.489 ----- ----- ----- -0.192 RESID 162 (K): -1.793 -0.257 ----- ----- ----- 1.121 RESID 163 (C): -2.991 0.223 ----- ----- ----- -0.713 RESID 164 (N): 5.223 0.088 ----- ----- ----- 1.288 DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 61 Average Difference: 0.079 +/- 2.816 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 68 Average Difference: -0.108 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 61 Average Difference: -0.087 +/- 0.587 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 122.454 6.034 RESID 101 (L): HA 4.722 4.722 4.853 -0.131 RESID 101 (L): H 8.706 8.706 8.439 0.267 RESID 102 (T): N 117.086 117.086 119.984 -2.898 RESID 102 (T): HA 5.198 5.198 4.934 0.264 RESID 102 (T): H 7.729 7.729 8.329 -0.600 RESID 103 (C): N 119.021 119.021 124.663 -5.642 RESID 103 (C): HA 5.128 5.128 4.760 0.368 RESID 103 (C): H 8.514 8.514 9.221 -0.707 RESID 104 (L): N 123.028 123.028 122.105 0.923 RESID 104 (L): HA 4.811 4.811 4.477 0.334 RESID 104 (L): H 9.147 9.147 8.331 0.816 RESID 105 (N): N 119.029 119.029 117.650 1.379 RESID 105 (N): HA 4.806 4.806 5.085 -0.279 RESID 105 (N): H 8.611 8.611 8.634 -0.023 RESID 106 (C): N 117.427 117.427 115.484 1.943 RESID 106 (C): HA 5.227 5.227 4.883 0.344 RESID 106 (C): H 7.210 7.210 7.813 -0.603 RESID 107 (P): HA 5.064 5.064 4.829 0.235 RESID 108 (E): N 119.996 119.996 117.982 2.014 RESID 108 (E): HA 4.576 4.576 3.867 0.709 RESID 108 (E): H 7.777 7.777 8.113 -0.336 RESID 109 (M): N 121.587 121.587 117.706 3.881 RESID 109 (M): HA 3.879 3.879 3.995 -0.116 RESID 109 (M): H 8.954 8.954 6.519 2.435 RESID 110 (F): N 114.224 114.224 119.830 -5.606 RESID 110 (F): HA 4.947 4.947 4.416 0.531 RESID 110 (F): H 7.943 7.943 8.078 -0.135 RESID 111 (C): N 117.718 117.718 117.565 0.153 RESID 111 (C): HA 4.853 4.853 4.770 0.083 RESID 111 (C): H 8.141 8.141 7.529 0.612 RESID 112 (G): N 106.232 106.232 106.339 -0.107 RESID 112 (G): H 8.738 8.738 8.646 0.092 RESID 113 (K): N 123.354 123.354 123.610 -0.256 RESID 113 (K): HA 4.391 4.391 4.612 -0.221 RESID 113 (K): H 7.064 7.064 7.763 -0.699 RESID 114 (F): N 117.507 117.507 120.810 -3.303 RESID 114 (F): HA 5.344 5.344 5.104 0.240 RESID 114 (F): H 7.823 7.823 8.073 -0.250 RESID 115 (Q): N 117.426 117.426 117.622 -0.196 RESID 115 (Q): HA 4.788 4.788 4.603 0.185 RESID 115 (Q): H 9.044 9.044 9.185 -0.141 RESID 116 (I): N 124.941 124.941 122.923 2.018 RESID 116 (I): HA 4.367 4.367 4.447 -0.080 RESID 116 (I): H 8.705 8.705 8.501 0.204 RESID 117 (C): N 127.674 127.674 127.825 -0.151 RESID 117 (C): HA 4.848 4.848 4.600 0.248 RESID 117 (C): H 9.103 9.103 8.958 0.145 RESID 118 (R): N 120.976 120.976 123.868 -2.892 RESID 118 (R): HA 4.512 4.512 4.577 -0.065 RESID 118 (R): H 8.396 8.396 8.642 -0.246 RESID 119 (N): N 119.240 119.240 118.421 0.819 RESID 119 (N): HA 4.560 4.560 4.462 0.098 RESID 119 (N): H 8.836 8.836 8.514 0.322 RESID 120 (G): N 111.230 111.230 108.190 3.040 RESID 120 (G): H 8.755 8.755 8.623 0.132 RESID 121 (E): N 119.650 119.650 120.588 -0.938 RESID 121 (E): HA 4.250 4.250 4.660 -0.410 RESID 121 (E): H 8.158 8.158 7.673 0.485 RESID 122 (K): N 120.471 120.471 121.443 -0.972 RESID 122 (K): HA 4.559 4.559 4.457 0.102 RESID 122 (K): H 7.622 7.622 8.565 -0.943 RESID 123 (I): N 118.223 118.223 119.715 -1.492 RESID 123 (I): HA 4.756 4.756 4.450 0.306 RESID 123 (I): H 8.142 8.142 7.664 0.478 RESID 124 (C): N 118.872 118.872 123.804 -4.932 RESID 124 (C): HA 5.985 5.985 5.343 0.642 RESID 124 (C): H 9.196 9.196 9.168 0.029 RESID 125 (F): N 116.458 116.458 114.761 1.697 RESID 125 (F): HA 6.317 6.317 5.704 0.613 RESID 125 (F): H 8.958 8.958 8.943 0.015 RESID 126 (K): N 125.559 125.559 123.230 2.329 RESID 126 (K): HA 5.151 5.151 4.930 0.221 RESID 126 (K): H 9.109 9.109 8.529 0.580 RESID 127 (K): N 124.796 124.796 124.173 0.623 RESID 127 (K): HA 5.217 5.217 5.402 -0.185 RESID 127 (K): H 9.498 9.498 8.366 1.132 RESID 128 (L): N 126.430 126.430 120.702 5.728 RESID 128 (L): HA 4.441 4.441 3.759 0.682 RESID 128 (L): H 9.105 9.105 8.737 0.368 RESID 129 (H): N 124.315 124.315 122.395 1.920 RESID 129 (H): HA 4.930 4.930 4.754 0.176 RESID 129 (H): H 9.123 9.123 8.663 0.460 RESID 130 (Q): N 120.311 120.311 117.204 3.107 RESID 130 (Q): HA 4.384 4.384 4.570 -0.186 RESID 130 (Q): H 8.246 8.246 7.454 0.792 RESID 131 (R): N 123.995 123.995 119.932 4.063 RESID 131 (R): HA 4.290 4.290 4.128 0.162 RESID 131 (R): H 8.510 8.510 8.442 0.068 RESID 132 (R): N 121.592 121.592 120.539 1.053 RESID 132 (R): HA 4.308 4.308 4.155 0.153 RESID 132 (R): H 8.183 8.183 7.802 0.381 RESID 133 (A): N 124.315 124.315 126.051 -1.736 RESID 133 (A): HA 4.236 4.236 4.342 -0.106 RESID 133 (A): H 8.249 8.249 8.253 -0.004 RESID 134 (L): N 119.576 119.576 116.843 2.733 RESID 134 (L): HA 4.265 4.265 4.102 0.163 RESID 134 (L): H 8.146 8.146 7.966 0.180 RESID 135 (S): N 113.103 113.103 112.337 0.766 RESID 135 (S): HA 4.504 4.504 4.104 0.400 RESID 135 (S): H 7.980 7.980 7.634 0.346 RESID 136 (W): N 123.354 123.354 125.418 -2.064 RESID 136 (W): HA 4.853 4.853 4.600 0.253 RESID 136 (W): H 8.027 8.027 8.274 -0.247 RESID 137 (R): N 120.614 120.614 115.342 5.272 RESID 137 (R): HA 4.674 4.674 4.096 0.578 RESID 137 (R): H 7.991 7.991 8.781 -0.790 RESID 138 (Y): N 119.354 119.354 118.741 0.613 RESID 138 (Y): HA 5.414 5.414 5.048 0.366 RESID 138 (Y): H 9.191 9.191 7.668 1.523 RESID 139 (I): N 119.510 119.510 122.959 -3.449 RESID 139 (I): HA 4.318 4.318 4.279 0.039 RESID 139 (I): H 9.104 9.104 9.027 0.077 RESID 140 (R): N 125.596 125.596 126.452 -0.856 RESID 140 (R): HA 4.816 4.816 5.120 -0.304 RESID 140 (R): H 8.393 8.393 8.016 0.377 RESID 141 (G): N 103.964 103.964 109.712 -5.748 RESID 141 (G): H 6.307 6.307 7.601 -1.294 RESID 142 (C): N 117.908 117.908 119.507 -1.599 RESID 142 (C): HA 5.756 5.756 4.697 1.059 RESID 142 (C): H 8.184 8.184 8.598 -0.414 RESID 143 (A): N 121.268 121.268 123.131 -1.863 RESID 143 (A): HA 4.795 4.795 4.919 -0.124 RESID 143 (A): H 9.508 9.508 8.477 1.031 RESID 144 (D): N 118.068 118.068 117.980 0.088 RESID 144 (D): HA 4.892 4.892 4.639 0.253 RESID 144 (D): H 9.030 9.030 8.853 0.177 RESID 145 (T): N 108.476 108.476 109.887 -1.411 RESID 145 (T): HA 4.422 4.422 4.351 0.071 RESID 145 (T): H 7.401 7.401 7.559 -0.158 RESID 146 (C): N 123.516 123.516 123.555 -0.039 RESID 146 (C): HA 4.713 4.713 4.470 0.243 RESID 146 (C): H 8.850 8.850 8.369 0.481 RESID 147 (P): HA 4.256 4.256 4.393 -0.137 RESID 148 (V): N 118.686 118.686 119.347 -0.661 RESID 148 (V): HA 4.086 4.086 4.264 -0.178 RESID 148 (V): H 7.857 7.857 8.164 -0.307 RESID 149 (G): N 113.423 113.423 110.420 3.003 RESID 149 (G): H 8.357 8.357 8.025 0.332 RESID 150 (K): N 121.492 121.492 120.677 0.815 RESID 150 (K): HA 4.627 4.627 4.524 0.103 RESID 150 (K): H 8.574 8.574 8.550 0.024 RESID 151 (P): HA 4.342 4.342 4.426 -0.084 RESID 152 (Y): N 111.257 111.257 117.698 -6.441 RESID 152 (Y): HA 4.524 4.524 4.523 0.001 RESID 152 (Y): H 7.127 7.127 8.011 -0.884 RESID 153 (E): N 119.670 119.670 117.112 2.558 RESID 153 (E): HA 4.407 4.407 4.392 0.015 RESID 153 (E): H 7.603 7.603 7.481 0.122 RESID 154 (M): N 117.748 117.748 115.910 1.838 RESID 154 (M): HA 4.335 4.335 4.074 0.261 RESID 154 (M): H 8.052 8.052 7.431 0.621 RESID 155 (I): N 121.057 121.057 118.993 2.064 RESID 155 (I): HA 4.544 4.544 4.081 0.463 RESID 155 (I): H 8.393 8.393 8.258 0.135 RESID 156 (E): N 127.999 127.999 128.873 -0.874 RESID 156 (E): HA 4.872 4.872 4.661 0.211 RESID 156 (E): H 8.994 8.994 8.191 0.803 RESID 157 (C): N 123.034 123.034 120.334 2.700 RESID 157 (C): HA 5.518 5.518 5.665 -0.147 RESID 157 (C): H 9.029 9.029 8.591 0.438 RESID 158 (C): N 119.670 119.670 120.279 -0.609 RESID 158 (C): HA 5.171 5.171 4.882 0.289 RESID 158 (C): H 9.344 9.344 9.009 0.335 RESID 159 (S): N 114.684 114.684 115.179 -0.495 RESID 159 (S): HA 5.112 5.112 4.784 0.328 RESID 159 (S): H 9.064 9.064 8.574 0.490 RESID 160 (T): N 111.828 111.828 112.119 -0.291 RESID 160 (T): HA 4.784 4.784 4.521 0.263 RESID 160 (T): H 7.626 7.626 7.377 0.249 RESID 161 (D): N 118.279 118.279 123.395 -5.116 RESID 161 (D): HA 4.856 4.856 4.342 0.514 RESID 161 (D): H 8.332 8.332 8.565 -0.233 RESID 162 (K): N 116.091 116.091 118.095 -2.004 RESID 162 (K): HA 3.452 3.452 3.701 -0.249 RESID 162 (K): H 9.460 9.460 8.162 1.298 RESID 163 (C): N 111.859 111.859 115.934 -4.075 RESID 163 (C): HA 4.416 4.416 4.218 0.198 RESID 163 (C): H 7.751 7.751 8.596 -0.845 RESID 164 (N): N 122.713 122.713 117.004 5.709 RESID 164 (N): HA 4.684 4.684 4.604 0.080 RESID 164 (N): H 9.396 9.396 8.326 1.070 N HA C CA CB H RESID 102 (T): -2.898 0.264 ----- ----- ----- -0.600 RESID 103 (C): -5.642 0.368 ----- ----- ----- -0.707 RESID 104 (L): 0.923 0.334 ----- ----- ----- 0.816 RESID 105 (N): 1.379 -0.279 ----- ----- ----- -0.023 RESID 106 (C): 1.943 0.344 ----- ----- ----- -0.603 RESID 107 (P): ----- 0.235 ----- ----- ----- ----- RESID 108 (E): 2.014 0.709 ----- ----- ----- -0.336 RESID 109 (M): 3.881 -0.116 ----- ----- ----- 2.435 RESID 110 (F): -5.606 0.531 ----- ----- ----- -0.135 RESID 111 (C): 0.153 0.083 ----- ----- ----- 0.612 RESID 112 (G): -0.107 ----- ----- ----- ----- 0.092 RESID 113 (K): -0.256 -0.221 ----- ----- ----- -0.699 RESID 114 (F): -3.303 0.240 ----- ----- ----- -0.250 RESID 115 (Q): -0.196 0.185 ----- ----- ----- -0.141 RESID 116 (I): 2.018 -0.080 ----- ----- ----- 0.204 RESID 117 (C): -0.151 0.248 ----- ----- ----- 0.145 RESID 118 (R): -2.892 -0.065 ----- ----- ----- -0.246 RESID 119 (N): 0.819 0.098 ----- ----- ----- 0.322 RESID 120 (G): 3.040 ----- ----- ----- ----- 0.132 RESID 121 (E): -0.938 -0.410 ----- ----- ----- 0.485 RESID 122 (K): -0.972 0.102 ----- ----- ----- -0.943 RESID 123 (I): -1.492 0.306 ----- ----- ----- 0.478 RESID 124 (C): -4.932 0.642 ----- ----- ----- 0.029 RESID 125 (F): 1.697 0.613 ----- ----- ----- 0.015 RESID 126 (K): 2.329 0.221 ----- ----- ----- 0.580 RESID 127 (K): 0.623 -0.185 ----- ----- ----- 1.132 RESID 128 (L): 5.728 0.682 ----- ----- ----- 0.368 RESID 129 (H): 1.920 0.176 ----- ----- ----- 0.460 RESID 130 (Q): 3.107 -0.186 ----- ----- ----- 0.792 RESID 131 (R): 4.063 0.162 ----- ----- ----- 0.068 RESID 132 (R): 1.053 0.153 ----- ----- ----- 0.381 RESID 133 (A): -1.736 -0.106 ----- ----- ----- -0.004 RESID 134 (L): 2.733 0.163 ----- ----- ----- 0.180 RESID 135 (S): 0.766 0.400 ----- ----- ----- 0.346 RESID 136 (W): -2.064 0.253 ----- ----- ----- -0.247 RESID 137 (R): 5.272 0.578 ----- ----- ----- -0.790 RESID 138 (Y): 0.613 0.366 ----- ----- ----- 1.523 RESID 139 (I): -3.449 0.039 ----- ----- ----- 0.077 RESID 140 (R): -0.856 -0.304 ----- ----- ----- 0.377 RESID 141 (G): -5.748 ----- ----- ----- ----- -1.294 RESID 142 (C): -1.599 1.059 ----- ----- ----- -0.414 RESID 143 (A): -1.863 -0.124 ----- ----- ----- 1.031 RESID 144 (D): 0.088 0.253 ----- ----- ----- 0.177 RESID 145 (T): -1.411 0.071 ----- ----- ----- -0.158 RESID 146 (C): -0.039 0.243 ----- ----- ----- 0.481 RESID 147 (P): ----- -0.137 ----- ----- ----- ----- RESID 148 (V): -0.661 -0.178 ----- ----- ----- -0.307 RESID 149 (G): 3.003 ----- ----- ----- ----- 0.332 RESID 150 (K): 0.815 0.103 ----- ----- ----- 0.024 RESID 151 (P): ----- -0.084 ----- ----- ----- ----- RESID 152 (Y): -6.441 0.001 ----- ----- ----- -0.884 RESID 153 (E): 2.558 0.015 ----- ----- ----- 0.122 RESID 154 (M): 1.838 0.261 ----- ----- ----- 0.621 RESID 155 (I): 2.064 0.463 ----- ----- ----- 0.135 RESID 156 (E): -0.874 0.211 ----- ----- ----- 0.803 RESID 157 (C): 2.700 -0.147 ----- ----- ----- 0.438 RESID 158 (C): -0.609 0.289 ----- ----- ----- 0.335 RESID 159 (S): -0.495 0.328 ----- ----- ----- 0.490 RESID 160 (T): -0.291 0.263 ----- ----- ----- 0.249 RESID 161 (D): -5.116 0.514 ----- ----- ----- -0.233 RESID 162 (K): -2.004 -0.249 ----- ----- ----- 1.298 RESID 163 (C): -4.075 0.198 ----- ----- ----- -0.845 RESID 164 (N): 5.709 0.080 ----- ----- ----- 1.070 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 61 Average Difference: -0.036 +/- 2.941 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 68 Average Difference: -0.150 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 61 Average Difference: -0.165 +/- 0.638 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 123.308 5.180 RESID 101 (L): HA 4.722 4.722 4.785 -0.063 RESID 101 (L): H 8.706 8.706 8.519 0.187 RESID 102 (T): N 117.086 117.086 117.863 -0.777 RESID 102 (T): HA 5.198 5.198 5.037 0.161 RESID 102 (T): H 7.729 7.729 8.426 -0.697 RESID 103 (C): N 119.021 119.021 124.877 -5.856 RESID 103 (C): HA 5.128 5.128 4.790 0.338 RESID 103 (C): H 8.514 8.514 8.934 -0.420 RESID 104 (L): N 123.028 123.028 121.536 1.492 RESID 104 (L): HA 4.811 4.811 4.597 0.214 RESID 104 (L): H 9.147 9.147 8.372 0.775 RESID 105 (N): N 119.029 119.029 114.159 4.870 RESID 105 (N): HA 4.806 4.806 5.194 -0.388 RESID 105 (N): H 8.611 8.611 8.589 0.022 RESID 106 (C): N 117.427 117.427 116.326 1.101 RESID 106 (C): HA 5.227 5.227 4.906 0.321 RESID 106 (C): H 7.210 7.210 7.941 -0.731 RESID 107 (P): HA 5.064 5.064 4.724 0.340 RESID 108 (E): N 119.996 119.996 117.997 1.999 RESID 108 (E): HA 4.576 4.576 4.447 0.129 RESID 108 (E): H 7.777 7.777 8.343 -0.566 RESID 109 (M): N 121.587 121.587 121.697 -0.110 RESID 109 (M): HA 3.879 3.879 4.176 -0.297 RESID 109 (M): H 8.954 8.954 8.789 0.165 RESID 110 (F): N 114.224 114.224 117.940 -3.716 RESID 110 (F): HA 4.947 4.947 4.708 0.239 RESID 110 (F): H 7.943 7.943 8.289 -0.346 RESID 111 (C): N 117.718 117.718 117.894 -0.176 RESID 111 (C): HA 4.853 4.853 5.083 -0.230 RESID 111 (C): H 8.141 8.141 7.969 0.172 RESID 112 (G): N 106.232 106.232 105.856 0.376 RESID 112 (G): H 8.738 8.738 8.523 0.215 RESID 113 (K): N 123.354 123.354 123.884 -0.530 RESID 113 (K): HA 4.391 4.391 4.683 -0.292 RESID 113 (K): H 7.064 7.064 7.709 -0.645 RESID 114 (F): N 117.507 117.507 120.153 -2.646 RESID 114 (F): HA 5.344 5.344 5.112 0.232 RESID 114 (F): H 7.823 7.823 8.068 -0.245 RESID 115 (Q): N 117.426 117.426 118.098 -0.672 RESID 115 (Q): HA 4.788 4.788 4.633 0.155 RESID 115 (Q): H 9.044 9.044 9.012 0.031 RESID 116 (I): N 124.941 124.941 123.364 1.577 RESID 116 (I): HA 4.367 4.367 4.484 -0.117 RESID 116 (I): H 8.705 8.705 8.516 0.189 RESID 117 (C): N 127.674 127.674 127.790 -0.116 RESID 117 (C): HA 4.848 4.848 4.595 0.253 RESID 117 (C): H 9.103 9.103 9.000 0.103 RESID 118 (R): N 120.976 120.976 123.827 -2.851 RESID 118 (R): HA 4.512 4.512 4.511 0.001 RESID 118 (R): H 8.396 8.396 8.645 -0.249 RESID 119 (N): N 119.240 119.240 118.284 0.956 RESID 119 (N): HA 4.560 4.560 4.453 0.107 RESID 119 (N): H 8.836 8.836 8.502 0.334 RESID 120 (G): N 111.230 111.230 107.410 3.820 RESID 120 (G): H 8.755 8.755 8.647 0.108 RESID 121 (E): N 119.650 119.650 120.344 -0.694 RESID 121 (E): HA 4.250 4.250 4.725 -0.475 RESID 121 (E): H 8.158 8.158 7.632 0.526 RESID 122 (K): N 120.471 120.471 121.398 -0.927 RESID 122 (K): HA 4.559 4.559 4.473 0.086 RESID 122 (K): H 7.622 7.622 8.465 -0.843 RESID 123 (I): N 118.223 118.223 119.683 -1.460 RESID 123 (I): HA 4.756 4.756 4.462 0.294 RESID 123 (I): H 8.142 8.142 7.627 0.515 RESID 124 (C): N 118.872 118.872 124.906 -6.034 RESID 124 (C): HA 5.985 5.985 5.449 0.536 RESID 124 (C): H 9.196 9.196 9.069 0.127 RESID 125 (F): N 116.458 116.458 114.717 1.741 RESID 125 (F): HA 6.317 6.317 5.667 0.650 RESID 125 (F): H 8.958 8.958 8.844 0.114 RESID 126 (K): N 125.559 125.559 123.319 2.240 RESID 126 (K): HA 5.151 5.151 4.967 0.184 RESID 126 (K): H 9.109 9.109 8.946 0.163 RESID 127 (K): N 124.796 124.796 124.627 0.169 RESID 127 (K): HA 5.217 5.217 5.427 -0.210 RESID 127 (K): H 9.498 9.498 8.376 1.122 RESID 128 (L): N 126.430 126.430 121.650 4.780 RESID 128 (L): HA 4.441 4.441 3.850 0.591 RESID 128 (L): H 9.105 9.105 8.702 0.403 RESID 129 (H): N 124.315 124.315 122.363 1.952 RESID 129 (H): HA 4.930 4.930 4.760 0.170 RESID 129 (H): H 9.123 9.123 8.917 0.206 RESID 130 (Q): N 120.311 120.311 117.573 2.738 RESID 130 (Q): HA 4.384 4.384 4.416 -0.032 RESID 130 (Q): H 8.246 8.246 7.372 0.874 RESID 131 (R): N 123.995 123.995 122.129 1.866 RESID 131 (R): HA 4.290 4.290 4.421 -0.131 RESID 131 (R): H 8.510 8.510 8.642 -0.132 RESID 132 (R): N 121.592 121.592 120.948 0.644 RESID 132 (R): HA 4.308 4.308 4.164 0.144 RESID 132 (R): H 8.183 8.183 7.848 0.335 RESID 133 (A): N 124.315 124.315 124.334 -0.019 RESID 133 (A): HA 4.236 4.236 4.314 -0.078 RESID 133 (A): H 8.249 8.249 8.428 -0.179 RESID 134 (L): N 119.576 119.576 116.505 3.071 RESID 134 (L): HA 4.265 4.265 4.246 0.019 RESID 134 (L): H 8.146 8.146 8.010 0.136 RESID 135 (S): N 113.103 113.103 112.984 0.119 RESID 135 (S): HA 4.504 4.504 4.241 0.263 RESID 135 (S): H 7.980 7.980 7.501 0.479 RESID 136 (W): N 123.354 123.354 121.026 2.328 RESID 136 (W): HA 4.853 4.853 4.922 -0.069 RESID 136 (W): H 8.027 8.027 7.409 0.618 RESID 137 (R): N 120.614 120.614 121.028 -0.414 RESID 137 (R): HA 4.674 4.674 4.813 -0.139 RESID 137 (R): H 7.991 7.991 8.573 -0.582 RESID 138 (Y): N 119.354 119.354 118.579 0.775 RESID 138 (Y): HA 5.414 5.414 5.244 0.170 RESID 138 (Y): H 9.191 9.191 8.733 0.458 RESID 139 (I): N 119.510 119.510 122.353 -2.843 RESID 139 (I): HA 4.318 4.318 4.278 0.040 RESID 139 (I): H 9.104 9.104 9.075 0.029 RESID 140 (R): N 125.596 125.596 126.524 -0.928 RESID 140 (R): HA 4.816 4.816 5.117 -0.301 RESID 140 (R): H 8.393 8.393 8.273 0.120 RESID 141 (G): N 103.964 103.964 110.103 -6.139 RESID 141 (G): H 6.307 6.307 7.574 -1.268 RESID 142 (C): N 117.908 117.908 119.776 -1.868 RESID 142 (C): HA 5.756 5.756 4.851 0.905 RESID 142 (C): H 8.184 8.184 8.628 -0.444 RESID 143 (A): N 121.268 121.268 123.236 -1.968 RESID 143 (A): HA 4.795 4.795 4.858 -0.063 RESID 143 (A): H 9.508 9.508 8.687 0.821 RESID 144 (D): N 118.068 118.068 118.816 -0.748 RESID 144 (D): HA 4.892 4.892 4.672 0.220 RESID 144 (D): H 9.030 9.030 8.625 0.405 RESID 145 (T): N 108.476 108.476 108.342 0.134 RESID 145 (T): HA 4.422 4.422 4.358 0.064 RESID 145 (T): H 7.401 7.401 7.441 -0.040 RESID 146 (C): N 123.516 123.516 122.926 0.590 RESID 146 (C): HA 4.713 4.713 4.364 0.349 RESID 146 (C): H 8.850 8.850 8.541 0.309 RESID 147 (P): HA 4.256 4.256 4.421 -0.165 RESID 148 (V): N 118.686 118.686 122.846 -4.160 RESID 148 (V): HA 4.086 4.086 3.947 0.139 RESID 148 (V): H 7.857 7.857 8.151 -0.294 RESID 149 (G): N 113.423 113.423 111.531 1.892 RESID 149 (G): H 8.357 8.357 8.133 0.224 RESID 150 (K): N 121.492 121.492 121.292 0.200 RESID 150 (K): HA 4.627 4.627 4.559 0.068 RESID 150 (K): H 8.574 8.574 8.254 0.320 RESID 151 (P): HA 4.342 4.342 4.445 -0.103 RESID 152 (Y): N 111.257 111.257 118.842 -7.585 RESID 152 (Y): HA 4.524 4.524 4.555 -0.031 RESID 152 (Y): H 7.127 7.127 7.871 -0.744 RESID 153 (E): N 119.670 119.670 117.606 2.064 RESID 153 (E): HA 4.407 4.407 4.369 0.038 RESID 153 (E): H 7.603 7.603 7.639 -0.036 RESID 154 (M): N 117.748 117.748 115.961 1.787 RESID 154 (M): HA 4.335 4.335 4.088 0.247 RESID 154 (M): H 8.052 8.052 7.453 0.599 RESID 155 (I): N 121.057 121.057 118.964 2.093 RESID 155 (I): HA 4.544 4.544 4.050 0.494 RESID 155 (I): H 8.393 8.393 8.294 0.099 RESID 156 (E): N 127.999 127.999 129.130 -1.131 RESID 156 (E): HA 4.872 4.872 4.620 0.252 RESID 156 (E): H 8.994 8.994 8.624 0.370 RESID 157 (C): N 123.034 123.034 120.845 2.189 RESID 157 (C): HA 5.518 5.518 5.634 -0.116 RESID 157 (C): H 9.029 9.029 8.564 0.465 RESID 158 (C): N 119.670 119.670 119.381 0.289 RESID 158 (C): HA 5.171 5.171 4.912 0.259 RESID 158 (C): H 9.344 9.344 9.096 0.248 RESID 159 (S): N 114.684 114.684 117.235 -2.551 RESID 159 (S): HA 5.112 5.112 4.779 0.333 RESID 159 (S): H 9.064 9.064 8.588 0.476 RESID 160 (T): N 111.828 111.828 113.813 -1.985 RESID 160 (T): HA 4.784 4.784 4.538 0.246 RESID 160 (T): H 7.626 7.626 7.530 0.096 RESID 161 (D): N 118.279 118.279 123.297 -5.018 RESID 161 (D): HA 4.856 4.856 4.370 0.486 RESID 161 (D): H 8.332 8.332 8.529 -0.197 RESID 162 (K): N 116.091 116.091 117.054 -0.963 RESID 162 (K): HA 3.452 3.452 3.717 -0.265 RESID 162 (K): H 9.460 9.460 8.686 0.774 RESID 163 (C): N 111.859 111.859 115.918 -4.059 RESID 163 (C): HA 4.416 4.416 4.236 0.180 RESID 163 (C): H 7.751 7.751 8.623 -0.872 RESID 164 (N): N 122.713 122.713 116.640 6.073 RESID 164 (N): HA 4.684 4.684 4.564 0.120 RESID 164 (N): H 9.396 9.396 8.383 1.013 N HA C CA CB H RESID 102 (T): -0.777 0.161 ----- ----- ----- -0.697 RESID 103 (C): -5.856 0.338 ----- ----- ----- -0.420 RESID 104 (L): 1.492 0.214 ----- ----- ----- 0.775 RESID 105 (N): 4.870 -0.388 ----- ----- ----- 0.022 RESID 106 (C): 1.101 0.321 ----- ----- ----- -0.731 RESID 107 (P): ----- 0.340 ----- ----- ----- ----- RESID 108 (E): 1.999 0.129 ----- ----- ----- -0.566 RESID 109 (M): -0.110 -0.297 ----- ----- ----- 0.165 RESID 110 (F): -3.716 0.239 ----- ----- ----- -0.346 RESID 111 (C): -0.176 -0.230 ----- ----- ----- 0.172 RESID 112 (G): 0.376 ----- ----- ----- ----- 0.215 RESID 113 (K): -0.530 -0.292 ----- ----- ----- -0.645 RESID 114 (F): -2.646 0.232 ----- ----- ----- -0.245 RESID 115 (Q): -0.672 0.155 ----- ----- ----- 0.031 RESID 116 (I): 1.577 -0.117 ----- ----- ----- 0.189 RESID 117 (C): -0.116 0.253 ----- ----- ----- 0.103 RESID 118 (R): -2.851 0.001 ----- ----- ----- -0.249 RESID 119 (N): 0.956 0.107 ----- ----- ----- 0.334 RESID 120 (G): 3.820 ----- ----- ----- ----- 0.108 RESID 121 (E): -0.694 -0.475 ----- ----- ----- 0.526 RESID 122 (K): -0.927 0.086 ----- ----- ----- -0.843 RESID 123 (I): -1.460 0.294 ----- ----- ----- 0.515 RESID 124 (C): -6.034 0.536 ----- ----- ----- 0.127 RESID 125 (F): 1.741 0.650 ----- ----- ----- 0.114 RESID 126 (K): 2.240 0.184 ----- ----- ----- 0.163 RESID 127 (K): 0.169 -0.210 ----- ----- ----- 1.122 RESID 128 (L): 4.780 0.591 ----- ----- ----- 0.403 RESID 129 (H): 1.952 0.170 ----- ----- ----- 0.206 RESID 130 (Q): 2.738 -0.032 ----- ----- ----- 0.874 RESID 131 (R): 1.866 -0.131 ----- ----- ----- -0.132 RESID 132 (R): 0.644 0.144 ----- ----- ----- 0.335 RESID 133 (A): -0.019 -0.078 ----- ----- ----- -0.179 RESID 134 (L): 3.071 0.019 ----- ----- ----- 0.136 RESID 135 (S): 0.119 0.263 ----- ----- ----- 0.479 RESID 136 (W): 2.328 -0.069 ----- ----- ----- 0.618 RESID 137 (R): -0.414 -0.139 ----- ----- ----- -0.582 RESID 138 (Y): 0.775 0.170 ----- ----- ----- 0.458 RESID 139 (I): -2.843 0.040 ----- ----- ----- 0.029 RESID 140 (R): -0.928 -0.301 ----- ----- ----- 0.120 RESID 141 (G): -6.139 ----- ----- ----- ----- -1.268 RESID 142 (C): -1.868 0.905 ----- ----- ----- -0.444 RESID 143 (A): -1.968 -0.063 ----- ----- ----- 0.821 RESID 144 (D): -0.748 0.220 ----- ----- ----- 0.405 RESID 145 (T): 0.134 0.064 ----- ----- ----- -0.040 RESID 146 (C): 0.590 0.349 ----- ----- ----- 0.309 RESID 147 (P): ----- -0.165 ----- ----- ----- ----- RESID 148 (V): -4.160 0.139 ----- ----- ----- -0.294 RESID 149 (G): 1.892 ----- ----- ----- ----- 0.224 RESID 150 (K): 0.200 0.068 ----- ----- ----- 0.320 RESID 151 (P): ----- -0.103 ----- ----- ----- ----- RESID 152 (Y): -7.585 -0.031 ----- ----- ----- -0.744 RESID 153 (E): 2.064 0.038 ----- ----- ----- -0.036 RESID 154 (M): 1.787 0.247 ----- ----- ----- 0.599 RESID 155 (I): 2.093 0.494 ----- ----- ----- 0.099 RESID 156 (E): -1.131 0.252 ----- ----- ----- 0.370 RESID 157 (C): 2.189 -0.116 ----- ----- ----- 0.465 RESID 158 (C): 0.289 0.259 ----- ----- ----- 0.248 RESID 159 (S): -2.551 0.333 ----- ----- ----- 0.476 RESID 160 (T): -1.985 0.246 ----- ----- ----- 0.096 RESID 161 (D): -5.018 0.486 ----- ----- ----- -0.197 RESID 162 (K): -0.963 -0.265 ----- ----- ----- 0.774 RESID 163 (C): -4.059 0.180 ----- ----- ----- -0.872 RESID 164 (N): 6.073 0.120 ----- ----- ----- 1.013 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 61 Average Difference: 0.129 +/- 2.836 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 68 Average Difference: -0.096 +/- 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: 0.495 ppm Count: 61 Average Difference: -0.085 +/- 0.492 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 121.910 6.578 RESID 101 (L): HA 4.722 4.722 4.829 -0.107 RESID 101 (L): H 8.706 8.706 8.622 0.084 RESID 102 (T): N 117.086 117.086 119.735 -2.649 RESID 102 (T): HA 5.198 5.198 5.170 0.028 RESID 102 (T): H 7.729 7.729 8.316 -0.587 RESID 103 (C): N 119.021 119.021 125.480 -6.459 RESID 103 (C): HA 5.128 5.128 4.768 0.360 RESID 103 (C): H 8.514 8.514 9.340 -0.826 RESID 104 (L): N 123.028 123.028 122.209 0.819 RESID 104 (L): HA 4.811 4.811 4.597 0.214 RESID 104 (L): H 9.147 9.147 8.328 0.819 RESID 105 (N): N 119.029 119.029 118.490 0.539 RESID 105 (N): HA 4.806 4.806 4.907 -0.101 RESID 105 (N): H 8.611 8.611 8.751 -0.140 RESID 106 (C): N 117.427 117.427 115.876 1.551 RESID 106 (C): HA 5.227 5.227 4.917 0.310 RESID 106 (C): H 7.210 7.210 7.979 -0.769 RESID 107 (P): HA 5.064 5.064 4.353 0.711 RESID 108 (E): N 119.996 119.996 118.093 1.903 RESID 108 (E): HA 4.576 4.576 4.322 0.254 RESID 108 (E): H 7.777 7.777 7.890 -0.113 RESID 109 (M): N 121.587 121.587 123.072 -1.485 RESID 109 (M): HA 3.879 3.879 4.092 -0.213 RESID 109 (M): H 8.954 8.954 8.649 0.305 RESID 110 (F): N 114.224 114.224 120.457 -6.233 RESID 110 (F): HA 4.947 4.947 4.613 0.334 RESID 110 (F): H 7.943 7.943 8.240 -0.297 RESID 111 (C): N 117.718 117.718 119.577 -1.859 RESID 111 (C): HA 4.853 4.853 4.949 -0.096 RESID 111 (C): H 8.141 8.141 8.170 -0.029 RESID 112 (G): N 106.232 106.232 107.541 -1.309 RESID 112 (G): H 8.738 8.738 8.576 0.162 RESID 113 (K): N 123.354 123.354 123.432 -0.078 RESID 113 (K): HA 4.391 4.391 4.585 -0.194 RESID 113 (K): H 7.064 7.064 7.696 -0.632 RESID 114 (F): N 117.507 117.507 120.174 -2.667 RESID 114 (F): HA 5.344 5.344 5.278 0.066 RESID 114 (F): H 7.823 7.823 8.040 -0.217 RESID 115 (Q): N 117.426 117.426 118.125 -0.699 RESID 115 (Q): HA 4.788 4.788 4.731 0.057 RESID 115 (Q): H 9.044 9.044 9.143 -0.099 RESID 116 (I): N 124.941 124.941 122.842 2.099 RESID 116 (I): HA 4.367 4.367 4.603 -0.236 RESID 116 (I): H 8.705 8.705 8.431 0.274 RESID 117 (C): N 127.674 127.674 127.602 0.072 RESID 117 (C): HA 4.848 4.848 4.618 0.230 RESID 117 (C): H 9.103 9.103 9.114 -0.011 RESID 118 (R): N 120.976 120.976 123.698 -2.722 RESID 118 (R): HA 4.512 4.512 4.555 -0.043 RESID 118 (R): H 8.396 8.396 8.574 -0.178 RESID 119 (N): N 119.240 119.240 118.526 0.714 RESID 119 (N): HA 4.560 4.560 4.489 0.071 RESID 119 (N): H 8.836 8.836 8.474 0.362 RESID 120 (G): N 111.230 111.230 108.873 2.357 RESID 120 (G): H 8.755 8.755 8.617 0.138 RESID 121 (E): N 119.650 119.650 120.386 -0.736 RESID 121 (E): HA 4.250 4.250 4.655 -0.405 RESID 121 (E): H 8.158 8.158 7.709 0.449 RESID 122 (K): N 120.471 120.471 121.532 -1.061 RESID 122 (K): HA 4.559 4.559 4.448 0.111 RESID 122 (K): H 7.622 7.622 8.523 -0.901 RESID 123 (I): N 118.223 118.223 119.114 -0.891 RESID 123 (I): HA 4.756 4.756 4.325 0.431 RESID 123 (I): H 8.142 8.142 7.584 0.558 RESID 124 (C): N 118.872 118.872 125.314 -6.442 RESID 124 (C): HA 5.985 5.985 5.403 0.582 RESID 124 (C): H 9.196 9.196 9.001 0.195 RESID 125 (F): N 116.458 116.458 114.804 1.654 RESID 125 (F): HA 6.317 6.317 5.702 0.615 RESID 125 (F): H 8.958 8.958 8.966 -0.008 RESID 126 (K): N 125.559 125.559 123.577 1.982 RESID 126 (K): HA 5.151 5.151 4.925 0.226 RESID 126 (K): H 9.109 9.109 8.718 0.391 RESID 127 (K): N 124.796 124.796 125.150 -0.354 RESID 127 (K): HA 5.217 5.217 5.495 -0.278 RESID 127 (K): H 9.498 9.498 8.284 1.214 RESID 128 (L): N 126.430 126.430 120.733 5.697 RESID 128 (L): HA 4.441 4.441 3.695 0.746 RESID 128 (L): H 9.105 9.105 8.697 0.408 RESID 129 (H): N 124.315 124.315 124.141 0.174 RESID 129 (H): HA 4.930 4.930 4.675 0.255 RESID 129 (H): H 9.123 9.123 8.684 0.439 RESID 130 (Q): N 120.311 120.311 117.837 2.474 RESID 130 (Q): HA 4.384 4.384 4.376 0.008 RESID 130 (Q): H 8.246 8.246 7.420 0.826 RESID 131 (R): N 123.995 123.995 123.890 0.105 RESID 131 (R): HA 4.290 4.290 4.542 -0.252 RESID 131 (R): H 8.510 8.510 8.857 -0.347 RESID 132 (R): N 121.592 121.592 119.361 2.231 RESID 132 (R): HA 4.308 4.308 4.079 0.229 RESID 132 (R): H 8.183 8.183 8.209 -0.026 RESID 133 (A): N 124.315 124.315 121.248 3.067 RESID 133 (A): HA 4.236 4.236 4.167 0.069 RESID 133 (A): H 8.249 8.249 7.886 0.363 RESID 134 (L): N 119.576 119.576 120.069 -0.493 RESID 134 (L): HA 4.265 4.265 3.988 0.277 RESID 134 (L): H 8.146 8.146 8.152 -0.006 RESID 135 (S): N 113.103 113.103 114.266 -1.163 RESID 135 (S): HA 4.504 4.504 4.158 0.346 RESID 135 (S): H 7.980 7.980 7.750 0.230 RESID 136 (W): N 123.354 123.354 121.050 2.304 RESID 136 (W): HA 4.853 4.853 4.917 -0.064 RESID 136 (W): H 8.027 8.027 8.419 -0.392 RESID 137 (R): N 120.614 120.614 123.699 -3.085 RESID 137 (R): HA 4.674 4.674 4.931 -0.257 RESID 137 (R): H 7.991 7.991 8.672 -0.681 RESID 138 (Y): N 119.354 119.354 120.595 -1.241 RESID 138 (Y): HA 5.414 5.414 5.117 0.297 RESID 138 (Y): H 9.191 9.191 8.678 0.513 RESID 139 (I): N 119.510 119.510 124.150 -4.640 RESID 139 (I): HA 4.318 4.318 4.345 -0.027 RESID 139 (I): H 9.104 9.104 9.138 -0.034 RESID 140 (R): N 125.596 125.596 126.476 -0.880 RESID 140 (R): HA 4.816 4.816 5.081 -0.265 RESID 140 (R): H 8.393 8.393 8.290 0.103 RESID 141 (G): N 103.964 103.964 109.171 -5.207 RESID 141 (G): H 6.307 6.307 7.484 -1.177 RESID 142 (C): N 117.908 117.908 118.784 -0.876 RESID 142 (C): HA 5.756 5.756 4.934 0.822 RESID 142 (C): H 8.184 8.184 8.569 -0.385 RESID 143 (A): N 121.268 121.268 122.189 -0.921 RESID 143 (A): HA 4.795 4.795 4.671 0.124 RESID 143 (A): H 9.508 9.508 8.615 0.893 RESID 144 (D): N 118.068 118.068 117.511 0.557 RESID 144 (D): HA 4.892 4.892 4.683 0.209 RESID 144 (D): H 9.030 9.030 8.603 0.427 RESID 145 (T): N 108.476 108.476 108.376 0.100 RESID 145 (T): HA 4.422 4.422 4.358 0.064 RESID 145 (T): H 7.401 7.401 7.457 -0.056 RESID 146 (C): N 123.516 123.516 124.007 -0.491 RESID 146 (C): HA 4.713 4.713 4.463 0.250 RESID 146 (C): H 8.850 8.850 8.662 0.188 RESID 147 (P): HA 4.256 4.256 4.466 -0.210 RESID 148 (V): N 118.686 118.686 118.922 -0.236 RESID 148 (V): HA 4.086 4.086 4.215 -0.129 RESID 148 (V): H 7.857 7.857 8.049 -0.192 RESID 149 (G): N 113.423 113.423 111.613 1.810 RESID 149 (G): H 8.357 8.357 8.204 0.153 RESID 150 (K): N 121.492 121.492 121.095 0.397 RESID 150 (K): HA 4.627 4.627 4.848 -0.221 RESID 150 (K): H 8.574 8.574 8.348 0.226 RESID 151 (P): HA 4.342 4.342 4.365 -0.023 RESID 152 (Y): N 111.257 111.257 117.676 -6.419 RESID 152 (Y): HA 4.524 4.524 4.455 0.069 RESID 152 (Y): H 7.127 7.127 8.111 -0.984 RESID 153 (E): N 119.670 119.670 116.972 2.698 RESID 153 (E): HA 4.407 4.407 4.241 0.166 RESID 153 (E): H 7.603 7.603 7.639 -0.036 RESID 154 (M): N 117.748 117.748 115.235 2.513 RESID 154 (M): HA 4.335 4.335 4.037 0.298 RESID 154 (M): H 8.052 8.052 7.377 0.675 RESID 155 (I): N 121.057 121.057 118.838 2.219 RESID 155 (I): HA 4.544 4.544 4.032 0.512 RESID 155 (I): H 8.393 8.393 8.184 0.209 RESID 156 (E): N 127.999 127.999 129.379 -1.380 RESID 156 (E): HA 4.872 4.872 4.678 0.194 RESID 156 (E): H 8.994 8.994 8.135 0.859 RESID 157 (C): N 123.034 123.034 121.450 1.584 RESID 157 (C): HA 5.518 5.518 5.617 -0.099 RESID 157 (C): H 9.029 9.029 8.562 0.467 RESID 158 (C): N 119.670 119.670 119.940 -0.270 RESID 158 (C): HA 5.171 5.171 4.834 0.337 RESID 158 (C): H 9.344 9.344 9.077 0.267 RESID 159 (S): N 114.684 114.684 116.704 -2.020 RESID 159 (S): HA 5.112 5.112 4.678 0.434 RESID 159 (S): H 9.064 9.064 8.622 0.442 RESID 160 (T): N 111.828 111.828 112.770 -0.942 RESID 160 (T): HA 4.784 4.784 4.563 0.221 RESID 160 (T): H 7.626 7.626 7.688 -0.062 RESID 161 (D): N 118.279 118.279 123.325 -5.046 RESID 161 (D): HA 4.856 4.856 4.157 0.699 RESID 161 (D): H 8.332 8.332 8.551 -0.219 RESID 162 (K): N 116.091 116.091 117.351 -1.260 RESID 162 (K): HA 3.452 3.452 3.716 -0.264 RESID 162 (K): H 9.460 9.460 8.174 1.286 RESID 163 (C): N 111.859 111.859 115.865 -4.006 RESID 163 (C): HA 4.416 4.416 4.141 0.275 RESID 163 (C): H 7.751 7.751 8.414 -0.663 RESID 164 (N): N 122.713 122.713 117.562 5.151 RESID 164 (N): HA 4.684 4.684 4.556 0.128 RESID 164 (N): H 9.396 9.396 8.296 1.100 N HA C CA CB H RESID 102 (T): -2.649 0.028 ----- ----- ----- -0.587 RESID 103 (C): -6.459 0.360 ----- ----- ----- -0.826 RESID 104 (L): 0.819 0.214 ----- ----- ----- 0.819 RESID 105 (N): 0.539 -0.101 ----- ----- ----- -0.140 RESID 106 (C): 1.551 0.310 ----- ----- ----- -0.769 RESID 107 (P): ----- 0.711 ----- ----- ----- ----- RESID 108 (E): 1.903 0.254 ----- ----- ----- -0.113 RESID 109 (M): -1.485 -0.213 ----- ----- ----- 0.305 RESID 110 (F): -6.233 0.334 ----- ----- ----- -0.297 RESID 111 (C): -1.859 -0.096 ----- ----- ----- -0.029 RESID 112 (G): -1.309 ----- ----- ----- ----- 0.162 RESID 113 (K): -0.078 -0.194 ----- ----- ----- -0.632 RESID 114 (F): -2.667 0.066 ----- ----- ----- -0.217 RESID 115 (Q): -0.699 0.057 ----- ----- ----- -0.099 RESID 116 (I): 2.099 -0.236 ----- ----- ----- 0.274 RESID 117 (C): 0.072 0.230 ----- ----- ----- -0.011 RESID 118 (R): -2.722 -0.043 ----- ----- ----- -0.178 RESID 119 (N): 0.714 0.071 ----- ----- ----- 0.362 RESID 120 (G): 2.357 ----- ----- ----- ----- 0.138 RESID 121 (E): -0.736 -0.405 ----- ----- ----- 0.449 RESID 122 (K): -1.061 0.111 ----- ----- ----- -0.901 RESID 123 (I): -0.891 0.431 ----- ----- ----- 0.558 RESID 124 (C): -6.442 0.582 ----- ----- ----- 0.195 RESID 125 (F): 1.654 0.615 ----- ----- ----- -0.008 RESID 126 (K): 1.982 0.226 ----- ----- ----- 0.391 RESID 127 (K): -0.354 -0.278 ----- ----- ----- 1.214 RESID 128 (L): 5.697 0.746 ----- ----- ----- 0.408 RESID 129 (H): 0.174 0.255 ----- ----- ----- 0.439 RESID 130 (Q): 2.474 0.008 ----- ----- ----- 0.826 RESID 131 (R): 0.105 -0.252 ----- ----- ----- -0.347 RESID 132 (R): 2.231 0.229 ----- ----- ----- -0.026 RESID 133 (A): 3.067 0.069 ----- ----- ----- 0.363 RESID 134 (L): -0.493 0.277 ----- ----- ----- -0.006 RESID 135 (S): -1.163 0.346 ----- ----- ----- 0.230 RESID 136 (W): 2.304 -0.064 ----- ----- ----- -0.392 RESID 137 (R): -3.085 -0.257 ----- ----- ----- -0.681 RESID 138 (Y): -1.241 0.297 ----- ----- ----- 0.513 RESID 139 (I): -4.640 -0.027 ----- ----- ----- -0.034 RESID 140 (R): -0.880 -0.265 ----- ----- ----- 0.103 RESID 141 (G): -5.207 ----- ----- ----- ----- -1.177 RESID 142 (C): -0.876 0.822 ----- ----- ----- -0.385 RESID 143 (A): -0.921 0.124 ----- ----- ----- 0.893 RESID 144 (D): 0.557 0.209 ----- ----- ----- 0.427 RESID 145 (T): 0.100 0.064 ----- ----- ----- -0.056 RESID 146 (C): -0.491 0.250 ----- ----- ----- 0.188 RESID 147 (P): ----- -0.210 ----- ----- ----- ----- RESID 148 (V): -0.236 -0.129 ----- ----- ----- -0.192 RESID 149 (G): 1.810 ----- ----- ----- ----- 0.153 RESID 150 (K): 0.397 -0.221 ----- ----- ----- 0.226 RESID 151 (P): ----- -0.023 ----- ----- ----- ----- RESID 152 (Y): -6.419 0.069 ----- ----- ----- -0.984 RESID 153 (E): 2.698 0.166 ----- ----- ----- -0.036 RESID 154 (M): 2.513 0.298 ----- ----- ----- 0.675 RESID 155 (I): 2.219 0.512 ----- ----- ----- 0.209 RESID 156 (E): -1.380 0.194 ----- ----- ----- 0.859 RESID 157 (C): 1.584 -0.099 ----- ----- ----- 0.467 RESID 158 (C): -0.270 0.337 ----- ----- ----- 0.267 RESID 159 (S): -2.020 0.434 ----- ----- ----- 0.442 RESID 160 (T): -0.942 0.221 ----- ----- ----- -0.062 RESID 161 (D): -5.046 0.699 ----- ----- ----- -0.219 RESID 162 (K): -1.260 -0.264 ----- ----- ----- 1.286 RESID 163 (C): -4.006 0.275 ----- ----- ----- -0.663 RESID 164 (N): 5.151 0.128 ----- ----- ----- 1.100 DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 61 Average Difference: 0.375 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 68 Average Difference: -0.128 +/- 0.292 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: 0.531 ppm Count: 61 Average Difference: -0.081 +/- 0.529 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 121.575 6.913 RESID 101 (L): HA 4.722 4.722 4.916 -0.194 RESID 101 (L): H 8.706 8.706 8.420 0.286 RESID 102 (T): N 117.086 117.086 119.862 -2.776 RESID 102 (T): HA 5.198 5.198 4.940 0.258 RESID 102 (T): H 7.729 7.729 8.278 -0.549 RESID 103 (C): N 119.021 119.021 124.356 -5.335 RESID 103 (C): HA 5.128 5.128 4.811 0.317 RESID 103 (C): H 8.514 8.514 9.345 -0.831 RESID 104 (L): N 123.028 123.028 121.606 1.422 RESID 104 (L): HA 4.811 4.811 4.672 0.139 RESID 104 (L): H 9.147 9.147 8.447 0.700 RESID 105 (N): N 119.029 119.029 115.965 3.064 RESID 105 (N): HA 4.806 4.806 5.119 -0.313 RESID 105 (N): H 8.611 8.611 8.714 -0.103 RESID 106 (C): N 117.427 117.427 115.982 1.445 RESID 106 (C): HA 5.227 5.227 5.073 0.154 RESID 106 (C): H 7.210 7.210 8.009 -0.799 RESID 107 (P): HA 5.064 5.064 4.777 0.287 RESID 108 (E): N 119.996 119.996 118.453 1.543 RESID 108 (E): HA 4.576 4.576 4.413 0.163 RESID 108 (E): H 7.777 7.777 8.164 -0.387 RESID 109 (M): N 121.587 121.587 121.235 0.352 RESID 109 (M): HA 3.879 3.879 4.390 -0.511 RESID 109 (M): H 8.954 8.954 8.707 0.247 RESID 110 (F): N 114.224 114.224 117.988 -3.764 RESID 110 (F): HA 4.947 4.947 4.515 0.432 RESID 110 (F): H 7.943 7.943 8.109 -0.166 RESID 111 (C): N 117.718 117.718 117.727 -0.009 RESID 111 (C): HA 4.853 4.853 4.936 -0.083 RESID 111 (C): H 8.141 8.141 7.863 0.278 RESID 112 (G): N 106.232 106.232 106.025 0.207 RESID 112 (G): H 8.738 8.738 8.477 0.261 RESID 113 (K): N 123.354 123.354 123.703 -0.349 RESID 113 (K): HA 4.391 4.391 4.618 -0.227 RESID 113 (K): H 7.064 7.064 7.718 -0.654 RESID 114 (F): N 117.507 117.507 120.420 -2.913 RESID 114 (F): HA 5.344 5.344 5.512 -0.168 RESID 114 (F): H 7.823 7.823 8.009 -0.186 RESID 115 (Q): N 117.426 117.426 118.112 -0.686 RESID 115 (Q): HA 4.788 4.788 4.650 0.138 RESID 115 (Q): H 9.044 9.044 9.216 -0.172 RESID 116 (I): N 124.941 124.941 123.683 1.258 RESID 116 (I): HA 4.367 4.367 4.631 -0.264 RESID 116 (I): H 8.705 8.705 8.486 0.219 RESID 117 (C): N 127.674 127.674 127.185 0.489 RESID 117 (C): HA 4.848 4.848 4.592 0.256 RESID 117 (C): H 9.103 9.103 8.876 0.227 RESID 118 (R): N 120.976 120.976 123.303 -2.327 RESID 118 (R): HA 4.512 4.512 4.497 0.015 RESID 118 (R): H 8.396 8.396 8.600 -0.204 RESID 119 (N): N 119.240 119.240 117.763 1.477 RESID 119 (N): HA 4.560 4.560 4.488 0.072 RESID 119 (N): H 8.836 8.836 8.372 0.464 RESID 120 (G): N 111.230 111.230 108.192 3.038 RESID 120 (G): H 8.755 8.755 8.532 0.223 RESID 121 (E): N 119.650 119.650 119.936 -0.286 RESID 121 (E): HA 4.250 4.250 4.636 -0.386 RESID 121 (E): H 8.158 8.158 7.708 0.450 RESID 122 (K): N 120.471 120.471 121.266 -0.795 RESID 122 (K): HA 4.559 4.559 4.411 0.148 RESID 122 (K): H 7.622 7.622 8.516 -0.894 RESID 123 (I): N 118.223 118.223 119.063 -0.840 RESID 123 (I): HA 4.756 4.756 4.443 0.313 RESID 123 (I): H 8.142 8.142 7.694 0.448 RESID 124 (C): N 118.872 118.872 122.692 -3.820 RESID 124 (C): HA 5.985 5.985 5.495 0.490 RESID 124 (C): H 9.196 9.196 9.188 0.008 RESID 125 (F): N 116.458 116.458 115.176 1.282 RESID 125 (F): HA 6.317 6.317 5.667 0.650 RESID 125 (F): H 8.958 8.958 8.729 0.229 RESID 126 (K): N 125.559 125.559 122.581 2.978 RESID 126 (K): HA 5.151 5.151 4.884 0.267 RESID 126 (K): H 9.109 9.109 8.590 0.519 RESID 127 (K): N 124.796 124.796 126.450 -1.654 RESID 127 (K): HA 5.217 5.217 5.461 -0.244 RESID 127 (K): H 9.498 9.498 8.283 1.215 RESID 128 (L): N 126.430 126.430 121.705 4.725 RESID 128 (L): HA 4.441 4.441 2.858 1.583 RESID 128 (L): H 9.105 9.105 8.541 0.564 RESID 129 (H): N 124.315 124.315 126.051 -1.736 RESID 129 (H): HA 4.930 4.930 4.611 0.319 RESID 129 (H): H 9.123 9.123 7.993 1.130 RESID 130 (Q): N 120.311 120.311 115.821 4.490 RESID 130 (Q): HA 4.384 4.384 4.651 -0.267 RESID 130 (Q): H 8.246 8.246 7.824 0.422 RESID 131 (R): N 123.995 123.995 120.769 3.226 RESID 131 (R): HA 4.290 4.290 4.532 -0.242 RESID 131 (R): H 8.510 8.510 8.656 -0.146 RESID 132 (R): N 121.592 121.592 121.085 0.507 RESID 132 (R): HA 4.308 4.308 4.248 0.060 RESID 132 (R): H 8.183 8.183 8.099 0.084 RESID 133 (A): N 124.315 124.315 121.599 2.716 RESID 133 (A): HA 4.236 4.236 4.196 0.040 RESID 133 (A): H 8.249 8.249 7.802 0.447 RESID 134 (L): N 119.576 119.576 117.044 2.532 RESID 134 (L): HA 4.265 4.265 4.037 0.228 RESID 134 (L): H 8.146 8.146 8.383 -0.237 RESID 135 (S): N 113.103 113.103 110.778 2.325 RESID 135 (S): HA 4.504 4.504 4.286 0.218 RESID 135 (S): H 7.980 7.980 7.519 0.461 RESID 136 (W): N 123.354 123.354 119.365 3.989 RESID 136 (W): HA 4.853 4.853 4.648 0.205 RESID 136 (W): H 8.027 8.027 8.404 -0.377 RESID 137 (R): N 120.614 120.614 121.389 -0.775 RESID 137 (R): HA 4.674 4.674 4.811 -0.137 RESID 137 (R): H 7.991 7.991 8.379 -0.388 RESID 138 (Y): N 119.354 119.354 122.737 -3.383 RESID 138 (Y): HA 5.414 5.414 5.132 0.282 RESID 138 (Y): H 9.191 9.191 9.017 0.174 RESID 139 (I): N 119.510 119.510 120.548 -1.038 RESID 139 (I): HA 4.318 4.318 4.447 -0.129 RESID 139 (I): H 9.104 9.104 9.091 0.013 RESID 140 (R): N 125.596 125.596 125.895 -0.299 RESID 140 (R): HA 4.816 4.816 5.033 -0.217 RESID 140 (R): H 8.393 8.393 8.660 -0.267 RESID 141 (G): N 103.964 103.964 109.791 -5.827 RESID 141 (G): H 6.307 6.307 7.563 -1.256 RESID 142 (C): N 117.908 117.908 119.374 -1.466 RESID 142 (C): HA 5.756 5.756 4.942 0.814 RESID 142 (C): H 8.184 8.184 8.601 -0.417 RESID 143 (A): N 121.268 121.268 124.203 -2.935 RESID 143 (A): HA 4.795 4.795 4.966 -0.171 RESID 143 (A): H 9.508 9.508 8.718 0.790 RESID 144 (D): N 118.068 118.068 118.178 -0.110 RESID 144 (D): HA 4.892 4.892 4.596 0.296 RESID 144 (D): H 9.030 9.030 8.946 0.084 RESID 145 (T): N 108.476 108.476 109.042 -0.566 RESID 145 (T): HA 4.422 4.422 4.354 0.068 RESID 145 (T): H 7.401 7.401 7.373 0.028 RESID 146 (C): N 123.516 123.516 122.410 1.106 RESID 146 (C): HA 4.713 4.713 4.363 0.350 RESID 146 (C): H 8.850 8.850 8.422 0.428 RESID 147 (P): HA 4.256 4.256 4.427 -0.171 RESID 148 (V): N 118.686 118.686 118.956 -0.270 RESID 148 (V): HA 4.086 4.086 4.116 -0.030 RESID 148 (V): H 7.857 7.857 8.237 -0.380 RESID 149 (G): N 113.423 113.423 112.445 0.978 RESID 149 (G): H 8.357 8.357 8.044 0.313 RESID 150 (K): N 121.492 121.492 120.779 0.713 RESID 150 (K): HA 4.627 4.627 4.741 -0.114 RESID 150 (K): H 8.574 8.574 8.463 0.111 RESID 151 (P): HA 4.342 4.342 4.401 -0.059 RESID 152 (Y): N 111.257 111.257 117.997 -6.740 RESID 152 (Y): HA 4.524 4.524 4.457 0.067 RESID 152 (Y): H 7.127 7.127 8.617 -1.490 RESID 153 (E): N 119.670 119.670 118.331 1.339 RESID 153 (E): HA 4.407 4.407 4.334 0.073 RESID 153 (E): H 7.603 7.603 7.684 -0.081 RESID 154 (M): N 117.748 117.748 116.876 0.872 RESID 154 (M): HA 4.335 4.335 4.093 0.242 RESID 154 (M): H 8.052 8.052 7.529 0.523 RESID 155 (I): N 121.057 121.057 118.528 2.529 RESID 155 (I): HA 4.544 4.544 4.190 0.354 RESID 155 (I): H 8.393 8.393 8.366 0.027 RESID 156 (E): N 127.999 127.999 129.049 -1.050 RESID 156 (E): HA 4.872 4.872 4.718 0.154 RESID 156 (E): H 8.994 8.994 8.309 0.685 RESID 157 (C): N 123.034 123.034 121.029 2.005 RESID 157 (C): HA 5.518 5.518 5.674 -0.156 RESID 157 (C): H 9.029 9.029 8.569 0.460 RESID 158 (C): N 119.670 119.670 119.869 -0.199 RESID 158 (C): HA 5.171 5.171 4.933 0.238 RESID 158 (C): H 9.344 9.344 9.131 0.213 RESID 159 (S): N 114.684 114.684 115.603 -0.919 RESID 159 (S): HA 5.112 5.112 4.789 0.323 RESID 159 (S): H 9.064 9.064 8.521 0.543 RESID 160 (T): N 111.828 111.828 112.790 -0.962 RESID 160 (T): HA 4.784 4.784 4.495 0.289 RESID 160 (T): H 7.626 7.626 7.532 0.094 RESID 161 (D): N 118.279 118.279 123.433 -5.154 RESID 161 (D): HA 4.856 4.856 4.360 0.496 RESID 161 (D): H 8.332 8.332 8.558 -0.226 RESID 162 (K): N 116.091 116.091 119.592 -3.501 RESID 162 (K): HA 3.452 3.452 3.679 -0.227 RESID 162 (K): H 9.460 9.460 8.317 1.143 RESID 163 (C): N 111.859 111.859 115.462 -3.603 RESID 163 (C): HA 4.416 4.416 4.134 0.282 RESID 163 (C): H 7.751 7.751 8.313 -0.562 RESID 164 (N): N 122.713 122.713 118.494 4.219 RESID 164 (N): HA 4.684 4.684 4.567 0.117 RESID 164 (N): H 9.396 9.396 8.132 1.264 N HA C CA CB H RESID 102 (T): -2.776 0.258 ----- ----- ----- -0.549 RESID 103 (C): -5.335 0.317 ----- ----- ----- -0.831 RESID 104 (L): 1.422 0.139 ----- ----- ----- 0.700 RESID 105 (N): 3.064 -0.313 ----- ----- ----- -0.103 RESID 106 (C): 1.445 0.154 ----- ----- ----- -0.799 RESID 107 (P): ----- 0.287 ----- ----- ----- ----- RESID 108 (E): 1.543 0.163 ----- ----- ----- -0.387 RESID 109 (M): 0.352 -0.511 ----- ----- ----- 0.247 RESID 110 (F): -3.764 0.432 ----- ----- ----- -0.166 RESID 111 (C): -0.009 -0.083 ----- ----- ----- 0.278 RESID 112 (G): 0.207 ----- ----- ----- ----- 0.261 RESID 113 (K): -0.349 -0.227 ----- ----- ----- -0.654 RESID 114 (F): -2.913 -0.168 ----- ----- ----- -0.186 RESID 115 (Q): -0.686 0.138 ----- ----- ----- -0.172 RESID 116 (I): 1.258 -0.264 ----- ----- ----- 0.219 RESID 117 (C): 0.489 0.256 ----- ----- ----- 0.227 RESID 118 (R): -2.327 0.015 ----- ----- ----- -0.204 RESID 119 (N): 1.477 0.072 ----- ----- ----- 0.464 RESID 120 (G): 3.038 ----- ----- ----- ----- 0.223 RESID 121 (E): -0.286 -0.386 ----- ----- ----- 0.450 RESID 122 (K): -0.795 0.148 ----- ----- ----- -0.894 RESID 123 (I): -0.840 0.313 ----- ----- ----- 0.448 RESID 124 (C): -3.820 0.490 ----- ----- ----- 0.008 RESID 125 (F): 1.282 0.650 ----- ----- ----- 0.229 RESID 126 (K): 2.978 0.267 ----- ----- ----- 0.519 RESID 127 (K): -1.654 -0.244 ----- ----- ----- 1.215 RESID 128 (L): 4.725 1.583 ----- ----- ----- 0.564 RESID 129 (H): -1.736 0.319 ----- ----- ----- 1.130 RESID 130 (Q): 4.490 -0.267 ----- ----- ----- 0.422 RESID 131 (R): 3.226 -0.242 ----- ----- ----- -0.146 RESID 132 (R): 0.507 0.060 ----- ----- ----- 0.084 RESID 133 (A): 2.716 0.040 ----- ----- ----- 0.447 RESID 134 (L): 2.532 0.228 ----- ----- ----- -0.237 RESID 135 (S): 2.325 0.218 ----- ----- ----- 0.461 RESID 136 (W): 3.989 0.205 ----- ----- ----- -0.377 RESID 137 (R): -0.775 -0.137 ----- ----- ----- -0.388 RESID 138 (Y): -3.383 0.282 ----- ----- ----- 0.174 RESID 139 (I): -1.038 -0.129 ----- ----- ----- 0.013 RESID 140 (R): -0.299 -0.217 ----- ----- ----- -0.267 RESID 141 (G): -5.827 ----- ----- ----- ----- -1.256 RESID 142 (C): -1.466 0.814 ----- ----- ----- -0.417 RESID 143 (A): -2.935 -0.171 ----- ----- ----- 0.790 RESID 144 (D): -0.110 0.296 ----- ----- ----- 0.084 RESID 145 (T): -0.566 0.068 ----- ----- ----- 0.028 RESID 146 (C): 1.106 0.350 ----- ----- ----- 0.428 RESID 147 (P): ----- -0.171 ----- ----- ----- ----- RESID 148 (V): -0.270 -0.030 ----- ----- ----- -0.380 RESID 149 (G): 0.978 ----- ----- ----- ----- 0.313 RESID 150 (K): 0.713 -0.114 ----- ----- ----- 0.111 RESID 151 (P): ----- -0.059 ----- ----- ----- ----- RESID 152 (Y): -6.740 0.067 ----- ----- ----- -1.490 RESID 153 (E): 1.339 0.073 ----- ----- ----- -0.081 RESID 154 (M): 0.872 0.242 ----- ----- ----- 0.523 RESID 155 (I): 2.529 0.354 ----- ----- ----- 0.027 RESID 156 (E): -1.050 0.154 ----- ----- ----- 0.685 RESID 157 (C): 2.005 -0.156 ----- ----- ----- 0.460 RESID 158 (C): -0.199 0.238 ----- ----- ----- 0.213 RESID 159 (S): -0.919 0.323 ----- ----- ----- 0.543 RESID 160 (T): -0.962 0.289 ----- ----- ----- 0.094 RESID 161 (D): -5.154 0.496 ----- ----- ----- -0.226 RESID 162 (K): -3.501 -0.227 ----- ----- ----- 1.143 RESID 163 (C): -3.603 0.282 ----- ----- ----- -0.562 RESID 164 (N): 4.219 0.117 ----- ----- ----- 1.264 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 61 Average Difference: 0.038 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 68 Average Difference: -0.109 +/- 0.327 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: 0.555 ppm Count: 61 Average Difference: -0.082 +/- 0.553 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 122.813 5.675 RESID 101 (L): HA 4.722 4.722 4.909 -0.187 RESID 101 (L): H 8.706 8.706 8.616 0.090 RESID 102 (T): N 117.086 117.086 120.185 -3.099 RESID 102 (T): HA 5.198 5.198 4.971 0.227 RESID 102 (T): H 7.729 7.729 8.412 -0.683 RESID 103 (C): N 119.021 119.021 124.636 -5.615 RESID 103 (C): HA 5.128 5.128 4.802 0.326 RESID 103 (C): H 8.514 8.514 9.305 -0.791 RESID 104 (L): N 123.028 123.028 121.958 1.070 RESID 104 (L): HA 4.811 4.811 4.518 0.293 RESID 104 (L): H 9.147 9.147 8.420 0.727 RESID 105 (N): N 119.029 119.029 117.365 1.664 RESID 105 (N): HA 4.806 4.806 4.999 -0.193 RESID 105 (N): H 8.611 8.611 8.756 -0.145 RESID 106 (C): N 117.427 117.427 116.178 1.249 RESID 106 (C): HA 5.227 5.227 5.039 0.188 RESID 106 (C): H 7.210 7.210 8.155 -0.945 RESID 107 (P): HA 5.064 5.064 4.686 0.378 RESID 108 (E): N 119.996 119.996 117.979 2.017 RESID 108 (E): HA 4.576 4.576 4.250 0.326 RESID 108 (E): H 7.777 7.777 8.249 -0.472 RESID 109 (M): N 121.587 121.587 119.291 2.296 RESID 109 (M): HA 3.879 3.879 4.161 -0.282 RESID 109 (M): H 8.954 8.954 8.420 0.534 RESID 110 (F): N 114.224 114.224 120.372 -6.148 RESID 110 (F): HA 4.947 4.947 4.534 0.413 RESID 110 (F): H 7.943 7.943 8.426 -0.483 RESID 111 (C): N 117.718 117.718 118.097 -0.379 RESID 111 (C): HA 4.853 4.853 4.879 -0.026 RESID 111 (C): H 8.141 8.141 7.955 0.186 RESID 112 (G): N 106.232 106.232 106.610 -0.378 RESID 112 (G): H 8.738 8.738 8.479 0.259 RESID 113 (K): N 123.354 123.354 123.603 -0.249 RESID 113 (K): HA 4.391 4.391 4.567 -0.176 RESID 113 (K): H 7.064 7.064 7.741 -0.677 RESID 114 (F): N 117.507 117.507 120.858 -3.351 RESID 114 (F): HA 5.344 5.344 5.134 0.210 RESID 114 (F): H 7.823 7.823 8.005 -0.182 RESID 115 (Q): N 117.426 117.426 117.918 -0.492 RESID 115 (Q): HA 4.788 4.788 4.625 0.163 RESID 115 (Q): H 9.044 9.044 9.142 -0.098 RESID 116 (I): N 124.941 124.941 123.608 1.333 RESID 116 (I): HA 4.367 4.367 4.590 -0.223 RESID 116 (I): H 8.705 8.705 8.500 0.205 RESID 117 (C): N 127.674 127.674 127.649 0.025 RESID 117 (C): HA 4.848 4.848 4.619 0.229 RESID 117 (C): H 9.103 9.103 8.903 0.200 RESID 118 (R): N 120.976 120.976 123.810 -2.834 RESID 118 (R): HA 4.512 4.512 4.534 -0.022 RESID 118 (R): H 8.396 8.396 8.575 -0.179 RESID 119 (N): N 119.240 119.240 118.426 0.814 RESID 119 (N): HA 4.560 4.560 4.494 0.066 RESID 119 (N): H 8.836 8.836 8.464 0.372 RESID 120 (G): N 111.230 111.230 108.492 2.738 RESID 120 (G): H 8.755 8.755 8.600 0.155 RESID 121 (E): N 119.650 119.650 120.212 -0.562 RESID 121 (E): HA 4.250 4.250 4.652 -0.402 RESID 121 (E): H 8.158 8.158 7.667 0.491 RESID 122 (K): N 120.471 120.471 121.672 -1.201 RESID 122 (K): HA 4.559 4.559 4.437 0.122 RESID 122 (K): H 7.622 7.622 8.528 -0.906 RESID 123 (I): N 118.223 118.223 119.124 -0.901 RESID 123 (I): HA 4.756 4.756 4.410 0.346 RESID 123 (I): H 8.142 8.142 7.594 0.548 RESID 124 (C): N 118.872 118.872 125.479 -6.607 RESID 124 (C): HA 5.985 5.985 5.418 0.567 RESID 124 (C): H 9.196 9.196 9.052 0.144 RESID 125 (F): N 116.458 116.458 114.849 1.609 RESID 125 (F): HA 6.317 6.317 5.803 0.514 RESID 125 (F): H 8.958 8.958 9.019 -0.061 RESID 126 (K): N 125.559 125.559 123.528 2.031 RESID 126 (K): HA 5.151 5.151 4.952 0.199 RESID 126 (K): H 9.109 9.109 8.757 0.352 RESID 127 (K): N 124.796 124.796 124.548 0.248 RESID 127 (K): HA 5.217 5.217 5.429 -0.212 RESID 127 (K): H 9.498 9.498 8.371 1.127 RESID 128 (L): N 126.430 126.430 120.264 6.166 RESID 128 (L): HA 4.441 4.441 2.987 1.454 RESID 128 (L): H 9.105 9.105 8.426 0.679 RESID 129 (H): N 124.315 124.315 124.760 -0.445 RESID 129 (H): HA 4.930 4.930 4.723 0.207 RESID 129 (H): H 9.123 9.123 8.640 0.483 RESID 130 (Q): N 120.311 120.311 116.140 4.171 RESID 130 (Q): HA 4.384 4.384 4.524 -0.140 RESID 130 (Q): H 8.246 8.246 7.861 0.385 RESID 131 (R): N 123.995 123.995 122.798 1.197 RESID 131 (R): HA 4.290 4.290 4.532 -0.242 RESID 131 (R): H 8.510 8.510 8.954 -0.444 RESID 132 (R): N 121.592 121.592 120.715 0.877 RESID 132 (R): HA 4.308 4.308 4.143 0.165 RESID 132 (R): H 8.183 8.183 7.990 0.193 RESID 133 (A): N 124.315 124.315 118.559 5.756 RESID 133 (A): HA 4.236 4.236 4.492 -0.256 RESID 133 (A): H 8.249 8.249 8.012 0.237 RESID 134 (L): N 119.576 119.576 119.485 0.091 RESID 134 (L): HA 4.265 4.265 4.169 0.096 RESID 134 (L): H 8.146 8.146 8.409 -0.263 RESID 135 (S): N 113.103 113.103 113.628 -0.525 RESID 135 (S): HA 4.504 4.504 4.091 0.413 RESID 135 (S): H 7.980 7.980 7.734 0.246 RESID 136 (W): N 123.354 123.354 118.193 5.161 RESID 136 (W): HA 4.853 4.853 4.383 0.470 RESID 136 (W): H 8.027 8.027 8.403 -0.376 RESID 137 (R): N 120.614 120.614 119.094 1.520 RESID 137 (R): HA 4.674 4.674 4.736 -0.062 RESID 137 (R): H 7.991 7.991 8.307 -0.316 RESID 138 (Y): N 119.354 119.354 113.291 6.063 RESID 138 (Y): HA 5.414 5.414 5.012 0.402 RESID 138 (Y): H 9.191 9.191 7.878 1.313 RESID 139 (I): N 119.510 119.510 122.735 -3.225 RESID 139 (I): HA 4.318 4.318 4.367 -0.049 RESID 139 (I): H 9.104 9.104 9.039 0.065 RESID 140 (R): N 125.596 125.596 126.225 -0.629 RESID 140 (R): HA 4.816 4.816 5.090 -0.274 RESID 140 (R): H 8.393 8.393 8.374 0.019 RESID 141 (G): N 103.964 103.964 109.718 -5.754 RESID 141 (G): H 6.307 6.307 7.579 -1.272 RESID 142 (C): N 117.908 117.908 119.415 -1.507 RESID 142 (C): HA 5.756 5.756 4.868 0.888 RESID 142 (C): H 8.184 8.184 8.648 -0.464 RESID 143 (A): N 121.268 121.268 123.151 -1.883 RESID 143 (A): HA 4.795 4.795 4.951 -0.156 RESID 143 (A): H 9.508 9.508 8.565 0.943 RESID 144 (D): N 118.068 118.068 118.071 -0.003 RESID 144 (D): HA 4.892 4.892 4.653 0.239 RESID 144 (D): H 9.030 9.030 8.884 0.146 RESID 145 (T): N 108.476 108.476 108.332 0.144 RESID 145 (T): HA 4.422 4.422 4.380 0.042 RESID 145 (T): H 7.401 7.401 7.446 -0.045 RESID 146 (C): N 123.516 123.516 123.095 0.421 RESID 146 (C): HA 4.713 4.713 4.357 0.356 RESID 146 (C): H 8.850 8.850 8.535 0.315 RESID 147 (P): HA 4.256 4.256 4.426 -0.170 RESID 148 (V): N 118.686 118.686 121.892 -3.206 RESID 148 (V): HA 4.086 4.086 4.150 -0.064 RESID 148 (V): H 7.857 7.857 8.119 -0.262 RESID 149 (G): N 113.423 113.423 112.050 1.373 RESID 149 (G): H 8.357 8.357 7.996 0.361 RESID 150 (K): N 121.492 121.492 121.471 0.021 RESID 150 (K): HA 4.627 4.627 4.865 -0.238 RESID 150 (K): H 8.574 8.574 8.265 0.309 RESID 151 (P): HA 4.342 4.342 4.367 -0.025 RESID 152 (Y): N 111.257 111.257 117.493 -6.236 RESID 152 (Y): HA 4.524 4.524 4.523 0.001 RESID 152 (Y): H 7.127 7.127 7.871 -0.744 RESID 153 (E): N 119.670 119.670 117.012 2.658 RESID 153 (E): HA 4.407 4.407 4.275 0.132 RESID 153 (E): H 7.603 7.603 7.564 0.039 RESID 154 (M): N 117.748 117.748 115.771 1.977 RESID 154 (M): HA 4.335 4.335 4.079 0.256 RESID 154 (M): H 8.052 8.052 7.443 0.609 RESID 155 (I): N 121.057 121.057 119.137 1.920 RESID 155 (I): HA 4.544 4.544 4.090 0.454 RESID 155 (I): H 8.393 8.393 8.235 0.158 RESID 156 (E): N 127.999 127.999 129.073 -1.074 RESID 156 (E): HA 4.872 4.872 4.629 0.243 RESID 156 (E): H 8.994 8.994 8.064 0.930 RESID 157 (C): N 123.034 123.034 121.647 1.387 RESID 157 (C): HA 5.518 5.518 5.664 -0.146 RESID 157 (C): H 9.029 9.029 8.608 0.421 RESID 158 (C): N 119.670 119.670 120.297 -0.627 RESID 158 (C): HA 5.171 5.171 4.855 0.316 RESID 158 (C): H 9.344 9.344 9.039 0.305 RESID 159 (S): N 114.684 114.684 115.276 -0.592 RESID 159 (S): HA 5.112 5.112 4.679 0.433 RESID 159 (S): H 9.064 9.064 8.489 0.575 RESID 160 (T): N 111.828 111.828 112.654 -0.826 RESID 160 (T): HA 4.784 4.784 4.454 0.330 RESID 160 (T): H 7.626 7.626 7.579 0.048 RESID 161 (D): N 118.279 118.279 123.584 -5.305 RESID 161 (D): HA 4.856 4.856 4.379 0.477 RESID 161 (D): H 8.332 8.332 8.556 -0.224 RESID 162 (K): N 116.091 116.091 118.352 -2.261 RESID 162 (K): HA 3.452 3.452 3.694 -0.242 RESID 162 (K): H 9.460 9.460 8.193 1.267 RESID 163 (C): N 111.859 111.859 115.748 -3.889 RESID 163 (C): HA 4.416 4.416 4.145 0.271 RESID 163 (C): H 7.751 7.751 8.408 -0.657 RESID 164 (N): N 122.713 122.713 117.528 5.185 RESID 164 (N): HA 4.684 4.684 4.580 0.103 RESID 164 (N): H 9.396 9.396 8.282 1.114 N HA C CA CB H RESID 102 (T): -3.099 0.227 ----- ----- ----- -0.683 RESID 103 (C): -5.615 0.326 ----- ----- ----- -0.791 RESID 104 (L): 1.070 0.293 ----- ----- ----- 0.727 RESID 105 (N): 1.664 -0.193 ----- ----- ----- -0.145 RESID 106 (C): 1.249 0.188 ----- ----- ----- -0.945 RESID 107 (P): ----- 0.378 ----- ----- ----- ----- RESID 108 (E): 2.017 0.326 ----- ----- ----- -0.472 RESID 109 (M): 2.296 -0.282 ----- ----- ----- 0.534 RESID 110 (F): -6.148 0.413 ----- ----- ----- -0.483 RESID 111 (C): -0.379 -0.026 ----- ----- ----- 0.186 RESID 112 (G): -0.378 ----- ----- ----- ----- 0.259 RESID 113 (K): -0.249 -0.176 ----- ----- ----- -0.677 RESID 114 (F): -3.351 0.210 ----- ----- ----- -0.182 RESID 115 (Q): -0.492 0.163 ----- ----- ----- -0.098 RESID 116 (I): 1.333 -0.223 ----- ----- ----- 0.205 RESID 117 (C): 0.025 0.229 ----- ----- ----- 0.200 RESID 118 (R): -2.834 -0.022 ----- ----- ----- -0.179 RESID 119 (N): 0.814 0.066 ----- ----- ----- 0.372 RESID 120 (G): 2.738 ----- ----- ----- ----- 0.155 RESID 121 (E): -0.562 -0.402 ----- ----- ----- 0.491 RESID 122 (K): -1.201 0.122 ----- ----- ----- -0.906 RESID 123 (I): -0.901 0.346 ----- ----- ----- 0.548 RESID 124 (C): -6.607 0.567 ----- ----- ----- 0.144 RESID 125 (F): 1.609 0.514 ----- ----- ----- -0.061 RESID 126 (K): 2.031 0.199 ----- ----- ----- 0.352 RESID 127 (K): 0.248 -0.212 ----- ----- ----- 1.127 RESID 128 (L): 6.166 1.454 ----- ----- ----- 0.679 RESID 129 (H): -0.445 0.207 ----- ----- ----- 0.483 RESID 130 (Q): 4.171 -0.140 ----- ----- ----- 0.385 RESID 131 (R): 1.197 -0.242 ----- ----- ----- -0.444 RESID 132 (R): 0.877 0.165 ----- ----- ----- 0.193 RESID 133 (A): 5.756 -0.256 ----- ----- ----- 0.237 RESID 134 (L): 0.091 0.096 ----- ----- ----- -0.263 RESID 135 (S): -0.525 0.413 ----- ----- ----- 0.246 RESID 136 (W): 5.161 0.470 ----- ----- ----- -0.376 RESID 137 (R): 1.520 -0.062 ----- ----- ----- -0.316 RESID 138 (Y): 6.063 0.402 ----- ----- ----- 1.313 RESID 139 (I): -3.225 -0.049 ----- ----- ----- 0.065 RESID 140 (R): -0.629 -0.274 ----- ----- ----- 0.019 RESID 141 (G): -5.754 ----- ----- ----- ----- -1.272 RESID 142 (C): -1.507 0.888 ----- ----- ----- -0.464 RESID 143 (A): -1.883 -0.156 ----- ----- ----- 0.943 RESID 144 (D): -0.003 0.239 ----- ----- ----- 0.146 RESID 145 (T): 0.144 0.042 ----- ----- ----- -0.045 RESID 146 (C): 0.421 0.356 ----- ----- ----- 0.315 RESID 147 (P): ----- -0.170 ----- ----- ----- ----- RESID 148 (V): -3.206 -0.064 ----- ----- ----- -0.262 RESID 149 (G): 1.373 ----- ----- ----- ----- 0.361 RESID 150 (K): 0.021 -0.238 ----- ----- ----- 0.309 RESID 151 (P): ----- -0.025 ----- ----- ----- ----- RESID 152 (Y): -6.236 0.001 ----- ----- ----- -0.744 RESID 153 (E): 2.658 0.132 ----- ----- ----- 0.039 RESID 154 (M): 1.977 0.256 ----- ----- ----- 0.609 RESID 155 (I): 1.920 0.454 ----- ----- ----- 0.158 RESID 156 (E): -1.074 0.243 ----- ----- ----- 0.930 RESID 157 (C): 1.387 -0.146 ----- ----- ----- 0.421 RESID 158 (C): -0.627 0.316 ----- ----- ----- 0.305 RESID 159 (S): -0.592 0.433 ----- ----- ----- 0.575 RESID 160 (T): -0.826 0.330 ----- ----- ----- 0.048 RESID 161 (D): -5.305 0.477 ----- ----- ----- -0.224 RESID 162 (K): -2.261 -0.242 ----- ----- ----- 1.267 RESID 163 (C): -3.889 0.271 ----- ----- ----- -0.657 RESID 164 (N): 5.185 0.103 ----- ----- ----- 1.114 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 61 Average Difference: 0.016 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 68 Average Difference: -0.129 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 61 Average Difference: -0.096 +/- 0.555 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 122.445 6.043 RESID 101 (L): HA 4.722 4.722 4.795 -0.073 RESID 101 (L): H 8.706 8.706 8.377 0.329 RESID 102 (T): N 117.086 117.086 120.358 -3.272 RESID 102 (T): HA 5.198 5.198 4.902 0.296 RESID 102 (T): H 7.729 7.729 8.353 -0.624 RESID 103 (C): N 119.021 119.021 125.601 -6.580 RESID 103 (C): HA 5.128 5.128 4.788 0.340 RESID 103 (C): H 8.514 8.514 9.363 -0.849 RESID 104 (L): N 123.028 123.028 121.558 1.470 RESID 104 (L): HA 4.811 4.811 4.611 0.200 RESID 104 (L): H 9.147 9.147 8.391 0.756 RESID 105 (N): N 119.029 119.029 115.900 3.129 RESID 105 (N): HA 4.806 4.806 4.862 -0.056 RESID 105 (N): H 8.611 8.611 8.613 -0.002 RESID 106 (C): N 117.427 117.427 116.001 1.426 RESID 106 (C): HA 5.227 5.227 4.915 0.312 RESID 106 (C): H 7.210 7.210 7.814 -0.604 RESID 107 (P): HA 5.064 5.064 4.601 0.463 RESID 108 (E): N 119.996 119.996 119.176 0.820 RESID 108 (E): HA 4.576 4.576 4.251 0.325 RESID 108 (E): H 7.777 7.777 7.972 -0.195 RESID 109 (M): N 121.587 121.587 122.094 -0.507 RESID 109 (M): HA 3.879 3.879 4.183 -0.304 RESID 109 (M): H 8.954 8.954 8.790 0.164 RESID 110 (F): N 114.224 114.224 120.430 -6.206 RESID 110 (F): HA 4.947 4.947 4.521 0.426 RESID 110 (F): H 7.943 7.943 8.633 -0.690 RESID 111 (C): N 117.718 117.718 118.028 -0.310 RESID 111 (C): HA 4.853 4.853 4.886 -0.033 RESID 111 (C): H 8.141 8.141 7.788 0.353 RESID 112 (G): N 106.232 106.232 105.597 0.635 RESID 112 (G): H 8.738 8.738 8.514 0.224 RESID 113 (K): N 123.354 123.354 123.676 -0.322 RESID 113 (K): HA 4.391 4.391 4.662 -0.271 RESID 113 (K): H 7.064 7.064 7.737 -0.673 RESID 114 (F): N 117.507 117.507 120.237 -2.730 RESID 114 (F): HA 5.344 5.344 5.564 -0.220 RESID 114 (F): H 7.823 7.823 8.043 -0.220 RESID 115 (Q): N 117.426 117.426 118.016 -0.590 RESID 115 (Q): HA 4.788 4.788 4.632 0.156 RESID 115 (Q): H 9.044 9.044 9.297 -0.253 RESID 116 (I): N 124.941 124.941 122.988 1.953 RESID 116 (I): HA 4.367 4.367 4.521 -0.154 RESID 116 (I): H 8.705 8.705 8.494 0.211 RESID 117 (C): N 127.674 127.674 127.331 0.343 RESID 117 (C): HA 4.848 4.848 4.603 0.245 RESID 117 (C): H 9.103 9.103 8.922 0.181 RESID 118 (R): N 120.976 120.976 123.730 -2.754 RESID 118 (R): HA 4.512 4.512 4.530 -0.018 RESID 118 (R): H 8.396 8.396 8.543 -0.147 RESID 119 (N): N 119.240 119.240 118.363 0.877 RESID 119 (N): HA 4.560 4.560 4.497 0.063 RESID 119 (N): H 8.836 8.836 8.441 0.395 RESID 120 (G): N 111.230 111.230 108.415 2.815 RESID 120 (G): H 8.755 8.755 8.568 0.187 RESID 121 (E): N 119.650 119.650 120.104 -0.454 RESID 121 (E): HA 4.250 4.250 4.677 -0.427 RESID 121 (E): H 8.158 8.158 7.638 0.520 RESID 122 (K): N 120.471 120.471 121.670 -1.199 RESID 122 (K): HA 4.559 4.559 4.481 0.078 RESID 122 (K): H 7.622 7.622 8.650 -1.028 RESID 123 (I): N 118.223 118.223 113.711 4.512 RESID 123 (I): HA 4.756 4.756 4.666 0.090 RESID 123 (I): H 8.142 8.142 7.695 0.447 RESID 124 (C): N 118.872 118.872 120.209 -1.337 RESID 124 (C): HA 5.985 5.985 5.512 0.473 RESID 124 (C): H 9.196 9.196 8.801 0.395 RESID 125 (F): N 116.458 116.458 114.760 1.698 RESID 125 (F): HA 6.317 6.317 5.595 0.722 RESID 125 (F): H 8.958 8.958 8.740 0.218 RESID 126 (K): N 125.559 125.559 122.002 3.557 RESID 126 (K): HA 5.151 5.151 4.977 0.174 RESID 126 (K): H 9.109 9.109 8.615 0.494 RESID 127 (K): N 124.796 124.796 127.169 -2.373 RESID 127 (K): HA 5.217 5.217 5.310 -0.093 RESID 127 (K): H 9.498 9.498 8.407 1.091 RESID 128 (L): N 126.430 126.430 123.009 3.421 RESID 128 (L): HA 4.441 4.441 3.824 0.617 RESID 128 (L): H 9.105 9.105 8.575 0.530 RESID 129 (H): N 124.315 124.315 125.930 -1.615 RESID 129 (H): HA 4.930 4.930 4.643 0.287 RESID 129 (H): H 9.123 9.123 8.063 1.060 RESID 130 (Q): N 120.311 120.311 116.074 4.237 RESID 130 (Q): HA 4.384 4.384 4.620 -0.236 RESID 130 (Q): H 8.246 8.246 7.813 0.433 RESID 131 (R): N 123.995 123.995 124.217 -0.222 RESID 131 (R): HA 4.290 4.290 4.202 0.088 RESID 131 (R): H 8.510 8.510 8.810 -0.300 RESID 132 (R): N 121.592 121.592 121.102 0.490 RESID 132 (R): HA 4.308 4.308 4.040 0.268 RESID 132 (R): H 8.183 8.183 8.082 0.101 RESID 133 (A): N 124.315 124.315 119.058 5.257 RESID 133 (A): HA 4.236 4.236 4.283 -0.047 RESID 133 (A): H 8.249 8.249 7.973 0.276 RESID 134 (L): N 119.576 119.576 120.142 -0.566 RESID 134 (L): HA 4.265 4.265 4.063 0.202 RESID 134 (L): H 8.146 8.146 8.304 -0.158 RESID 135 (S): N 113.103 113.103 115.815 -2.712 RESID 135 (S): HA 4.504 4.504 4.393 0.111 RESID 135 (S): H 7.980 7.980 7.866 0.114 RESID 136 (W): N 123.354 123.354 129.292 -5.938 RESID 136 (W): HA 4.853 4.853 5.004 -0.151 RESID 136 (W): H 8.027 8.027 8.178 -0.151 RESID 137 (R): N 120.614 120.614 125.270 -4.656 RESID 137 (R): HA 4.674 4.674 4.952 -0.278 RESID 137 (R): H 7.991 7.991 8.384 -0.393 RESID 138 (Y): N 119.354 119.354 116.948 2.406 RESID 138 (Y): HA 5.414 5.414 5.043 0.371 RESID 138 (Y): H 9.191 9.191 8.437 0.754 RESID 139 (I): N 119.510 119.510 122.402 -2.892 RESID 139 (I): HA 4.318 4.318 4.409 -0.091 RESID 139 (I): H 9.104 9.104 9.061 0.043 RESID 140 (R): N 125.596 125.596 125.516 0.080 RESID 140 (R): HA 4.816 4.816 5.046 -0.230 RESID 140 (R): H 8.393 8.393 8.502 -0.109 RESID 141 (G): N 103.964 103.964 109.812 -5.848 RESID 141 (G): H 6.307 6.307 7.494 -1.187 RESID 142 (C): N 117.908 117.908 119.530 -1.622 RESID 142 (C): HA 5.756 5.756 4.999 0.757 RESID 142 (C): H 8.184 8.184 8.614 -0.430 RESID 143 (A): N 121.268 121.268 124.134 -2.866 RESID 143 (A): HA 4.795 4.795 5.009 -0.214 RESID 143 (A): H 9.508 9.508 8.897 0.611 RESID 144 (D): N 118.068 118.068 118.579 -0.511 RESID 144 (D): HA 4.892 4.892 4.629 0.263 RESID 144 (D): H 9.030 9.030 8.692 0.338 RESID 145 (T): N 108.476 108.476 109.734 -1.258 RESID 145 (T): HA 4.422 4.422 4.392 0.030 RESID 145 (T): H 7.401 7.401 7.516 -0.115 RESID 146 (C): N 123.516 123.516 123.325 0.191 RESID 146 (C): HA 4.713 4.713 4.443 0.270 RESID 146 (C): H 8.850 8.850 8.344 0.506 RESID 147 (P): HA 4.256 4.256 4.381 -0.125 RESID 148 (V): N 118.686 118.686 122.402 -3.716 RESID 148 (V): HA 4.086 4.086 4.087 -0.001 RESID 148 (V): H 7.857 7.857 8.082 -0.225 RESID 149 (G): N 113.423 113.423 110.384 3.039 RESID 149 (G): H 8.357 8.357 7.951 0.406 RESID 150 (K): N 121.492 121.492 121.408 0.084 RESID 150 (K): HA 4.627 4.627 4.760 -0.133 RESID 150 (K): H 8.574 8.574 8.465 0.109 RESID 151 (P): HA 4.342 4.342 4.502 -0.160 RESID 152 (Y): N 111.257 111.257 118.443 -7.186 RESID 152 (Y): HA 4.524 4.524 4.524 0.000 RESID 152 (Y): H 7.127 7.127 8.168 -1.042 RESID 153 (E): N 119.670 119.670 117.937 1.733 RESID 153 (E): HA 4.407 4.407 4.059 0.348 RESID 153 (E): H 7.603 7.603 7.615 -0.012 RESID 154 (M): N 117.748 117.748 116.956 0.792 RESID 154 (M): HA 4.335 4.335 4.049 0.286 RESID 154 (M): H 8.052 8.052 7.456 0.596 RESID 155 (I): N 121.057 121.057 119.335 1.722 RESID 155 (I): HA 4.544 4.544 4.257 0.287 RESID 155 (I): H 8.393 8.393 8.408 -0.015 RESID 156 (E): N 127.999 127.999 129.300 -1.301 RESID 156 (E): HA 4.872 4.872 4.635 0.237 RESID 156 (E): H 8.994 8.994 8.487 0.507 RESID 157 (C): N 123.034 123.034 121.179 1.855 RESID 157 (C): HA 5.518 5.518 5.651 -0.133 RESID 157 (C): H 9.029 9.029 8.563 0.466 RESID 158 (C): N 119.670 119.670 119.734 -0.064 RESID 158 (C): HA 5.171 5.171 4.959 0.212 RESID 158 (C): H 9.344 9.344 9.092 0.252 RESID 159 (S): N 114.684 114.684 115.129 -0.445 RESID 159 (S): HA 5.112 5.112 4.741 0.371 RESID 159 (S): H 9.064 9.064 8.466 0.598 RESID 160 (T): N 111.828 111.828 113.255 -1.427 RESID 160 (T): HA 4.784 4.784 4.429 0.355 RESID 160 (T): H 7.626 7.626 7.441 0.185 RESID 161 (D): N 118.279 118.279 123.328 -5.049 RESID 161 (D): HA 4.856 4.856 4.424 0.432 RESID 161 (D): H 8.332 8.332 8.504 -0.172 RESID 162 (K): N 116.091 116.091 118.175 -2.084 RESID 162 (K): HA 3.452 3.452 3.703 -0.251 RESID 162 (K): H 9.460 9.460 8.708 0.752 RESID 163 (C): N 111.859 111.859 115.578 -3.719 RESID 163 (C): HA 4.416 4.416 4.246 0.170 RESID 163 (C): H 7.751 7.751 8.435 -0.684 RESID 164 (N): N 122.713 122.713 116.668 6.045 RESID 164 (N): HA 4.684 4.684 4.510 0.174 RESID 164 (N): H 9.396 9.396 8.257 1.139 N HA C CA CB H RESID 102 (T): -3.272 0.296 ----- ----- ----- -0.624 RESID 103 (C): -6.580 0.340 ----- ----- ----- -0.849 RESID 104 (L): 1.470 0.200 ----- ----- ----- 0.756 RESID 105 (N): 3.129 -0.056 ----- ----- ----- -0.002 RESID 106 (C): 1.426 0.312 ----- ----- ----- -0.604 RESID 107 (P): ----- 0.463 ----- ----- ----- ----- RESID 108 (E): 0.820 0.325 ----- ----- ----- -0.195 RESID 109 (M): -0.507 -0.304 ----- ----- ----- 0.164 RESID 110 (F): -6.206 0.426 ----- ----- ----- -0.690 RESID 111 (C): -0.310 -0.033 ----- ----- ----- 0.353 RESID 112 (G): 0.635 ----- ----- ----- ----- 0.224 RESID 113 (K): -0.322 -0.271 ----- ----- ----- -0.673 RESID 114 (F): -2.730 -0.220 ----- ----- ----- -0.220 RESID 115 (Q): -0.590 0.156 ----- ----- ----- -0.253 RESID 116 (I): 1.953 -0.154 ----- ----- ----- 0.211 RESID 117 (C): 0.343 0.245 ----- ----- ----- 0.181 RESID 118 (R): -2.754 -0.018 ----- ----- ----- -0.147 RESID 119 (N): 0.877 0.063 ----- ----- ----- 0.395 RESID 120 (G): 2.815 ----- ----- ----- ----- 0.187 RESID 121 (E): -0.454 -0.427 ----- ----- ----- 0.520 RESID 122 (K): -1.199 0.078 ----- ----- ----- -1.028 RESID 123 (I): 4.512 0.090 ----- ----- ----- 0.447 RESID 124 (C): -1.337 0.473 ----- ----- ----- 0.395 RESID 125 (F): 1.698 0.722 ----- ----- ----- 0.218 RESID 126 (K): 3.557 0.174 ----- ----- ----- 0.494 RESID 127 (K): -2.373 -0.093 ----- ----- ----- 1.091 RESID 128 (L): 3.421 0.617 ----- ----- ----- 0.530 RESID 129 (H): -1.615 0.287 ----- ----- ----- 1.060 RESID 130 (Q): 4.237 -0.236 ----- ----- ----- 0.433 RESID 131 (R): -0.222 0.088 ----- ----- ----- -0.300 RESID 132 (R): 0.490 0.268 ----- ----- ----- 0.101 RESID 133 (A): 5.257 -0.047 ----- ----- ----- 0.276 RESID 134 (L): -0.566 0.202 ----- ----- ----- -0.158 RESID 135 (S): -2.712 0.111 ----- ----- ----- 0.114 RESID 136 (W): -5.938 -0.151 ----- ----- ----- -0.151 RESID 137 (R): -4.656 -0.278 ----- ----- ----- -0.393 RESID 138 (Y): 2.406 0.371 ----- ----- ----- 0.754 RESID 139 (I): -2.892 -0.091 ----- ----- ----- 0.043 RESID 140 (R): 0.080 -0.230 ----- ----- ----- -0.109 RESID 141 (G): -5.848 ----- ----- ----- ----- -1.187 RESID 142 (C): -1.622 0.757 ----- ----- ----- -0.430 RESID 143 (A): -2.866 -0.214 ----- ----- ----- 0.611 RESID 144 (D): -0.511 0.263 ----- ----- ----- 0.338 RESID 145 (T): -1.258 0.030 ----- ----- ----- -0.115 RESID 146 (C): 0.191 0.270 ----- ----- ----- 0.506 RESID 147 (P): ----- -0.125 ----- ----- ----- ----- RESID 148 (V): -3.716 -0.001 ----- ----- ----- -0.225 RESID 149 (G): 3.039 ----- ----- ----- ----- 0.406 RESID 150 (K): 0.084 -0.133 ----- ----- ----- 0.109 RESID 151 (P): ----- -0.160 ----- ----- ----- ----- RESID 152 (Y): -7.186 0.000 ----- ----- ----- -1.042 RESID 153 (E): 1.733 0.348 ----- ----- ----- -0.012 RESID 154 (M): 0.792 0.286 ----- ----- ----- 0.596 RESID 155 (I): 1.722 0.287 ----- ----- ----- -0.015 RESID 156 (E): -1.301 0.237 ----- ----- ----- 0.507 RESID 157 (C): 1.855 -0.133 ----- ----- ----- 0.466 RESID 158 (C): -0.064 0.212 ----- ----- ----- 0.252 RESID 159 (S): -0.445 0.371 ----- ----- ----- 0.598 RESID 160 (T): -1.427 0.355 ----- ----- ----- 0.185 RESID 161 (D): -5.049 0.432 ----- ----- ----- -0.172 RESID 162 (K): -2.084 -0.251 ----- ----- ----- 0.752 RESID 163 (C): -3.719 0.170 ----- ----- ----- -0.684 RESID 164 (N): 6.045 0.174 ----- ----- ----- 1.139 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 61 Average Difference: 0.389 +/- 3.063 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 68 Average Difference: -0.110 +/- 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: 0.524 ppm Count: 61 Average Difference: -0.090 +/- 0.521 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 101 (L): N 128.488 128.488 122.220 6.268 RESID 101 (L): HA 4.722 4.722 4.860 -0.138 RESID 101 (L): H 8.706 8.706 8.545 0.161 RESID 102 (T): N 117.086 117.086 119.047 -1.961 RESID 102 (T): HA 5.198 5.198 4.943 0.255 RESID 102 (T): H 7.729 7.729 8.246 -0.517 RESID 103 (C): N 119.021 119.021 125.333 -6.312 RESID 103 (C): HA 5.128 5.128 4.797 0.331 RESID 103 (C): H 8.514 8.514 9.392 -0.878 RESID 104 (L): N 123.028 123.028 121.894 1.134 RESID 104 (L): HA 4.811 4.811 4.521 0.290 RESID 104 (L): H 9.147 9.147 8.300 0.847 RESID 105 (N): N 119.029 119.029 118.073 0.956 RESID 105 (N): HA 4.806 4.806 4.963 -0.157 RESID 105 (N): H 8.611 8.611 8.735 -0.124 RESID 106 (C): N 117.427 117.427 115.987 1.440 RESID 106 (C): HA 5.227 5.227 4.805 0.422 RESID 106 (C): H 7.210 7.210 7.813 -0.603 RESID 107 (P): HA 5.064 5.064 4.375 0.689 RESID 108 (E): N 119.996 119.996 118.515 1.481 RESID 108 (E): HA 4.576 4.576 4.209 0.367 RESID 108 (E): H 7.777 7.777 7.768 0.009 RESID 109 (M): N 121.587 121.587 122.944 -1.357 RESID 109 (M): HA 3.879 3.879 4.043 -0.164 RESID 109 (M): H 8.954 8.954 8.509 0.445 RESID 110 (F): N 114.224 114.224 120.259 -6.035 RESID 110 (F): HA 4.947 4.947 4.607 0.340 RESID 110 (F): H 7.943 7.943 8.095 -0.152 RESID 111 (C): N 117.718 117.718 118.762 -1.044 RESID 111 (C): HA 4.853 4.853 4.911 -0.058 RESID 111 (C): H 8.141 8.141 8.050 0.091 RESID 112 (G): N 106.232 106.232 109.270 -3.038 RESID 112 (G): H 8.738 8.738 8.594 0.144 RESID 113 (K): N 123.354 123.354 123.489 -0.135 RESID 113 (K): HA 4.391 4.391 4.578 -0.187 RESID 113 (K): H 7.064 7.064 7.695 -0.631 RESID 114 (F): N 117.507 117.507 120.145 -2.638 RESID 114 (F): HA 5.344 5.344 5.186 0.158 RESID 114 (F): H 7.823 7.823 8.035 -0.212 RESID 115 (Q): N 117.426 117.426 118.416 -0.990 RESID 115 (Q): HA 4.788 4.788 4.732 0.056 RESID 115 (Q): H 9.044 9.044 9.255 -0.211 RESID 116 (I): N 124.941 124.941 123.190 1.751 RESID 116 (I): HA 4.367 4.367 4.573 -0.206 RESID 116 (I): H 8.705 8.705 8.444 0.261 RESID 117 (C): N 127.674 127.674 127.624 0.050 RESID 117 (C): HA 4.848 4.848 4.596 0.252 RESID 117 (C): H 9.103 9.103 8.981 0.122 RESID 118 (R): N 120.976 120.976 122.814 -1.838 RESID 118 (R): HA 4.512 4.512 4.562 -0.050 RESID 118 (R): H 8.396 8.396 8.575 -0.179 RESID 119 (N): N 119.240 119.240 117.718 1.522 RESID 119 (N): HA 4.560 4.560 4.485 0.075 RESID 119 (N): H 8.836 8.836 8.384 0.452 RESID 120 (G): N 111.230 111.230 106.656 4.574 RESID 120 (G): H 8.755 8.755 8.583 0.172 RESID 121 (E): N 119.650 119.650 119.926 -0.276 RESID 121 (E): HA 4.250 4.250 4.661 -0.411 RESID 121 (E): H 8.158 8.158 7.656 0.502 RESID 122 (K): N 120.471 120.471 121.067 -0.596 RESID 122 (K): HA 4.559 4.559 4.409 0.150 RESID 122 (K): H 7.622 7.622 8.537 -0.915 RESID 123 (I): N 118.223 118.223 119.163 -0.940 RESID 123 (I): HA 4.756 4.756 4.456 0.300 RESID 123 (I): H 8.142 8.142 7.606 0.536 RESID 124 (C): N 118.872 118.872 123.505 -4.633 RESID 124 (C): HA 5.985 5.985 5.327 0.658 RESID 124 (C): H 9.196 9.196 9.072 0.124 RESID 125 (F): N 116.458 116.458 114.833 1.625 RESID 125 (F): HA 6.317 6.317 5.633 0.684 RESID 125 (F): H 8.958 8.958 8.939 0.019 RESID 126 (K): N 125.559 125.559 122.978 2.581 RESID 126 (K): HA 5.151 5.151 5.094 0.057 RESID 126 (K): H 9.109 9.109 8.729 0.380 RESID 127 (K): N 124.796 124.796 124.896 -0.100 RESID 127 (K): HA 5.217 5.217 5.447 -0.230 RESID 127 (K): H 9.498 9.498 8.350 1.148 RESID 128 (L): N 126.430 126.430 120.907 5.523 RESID 128 (L): HA 4.441 4.441 3.944 0.497 RESID 128 (L): H 9.105 9.105 8.614 0.491 RESID 129 (H): N 124.315 124.315 123.738 0.577 RESID 129 (H): HA 4.930 4.930 4.830 0.100 RESID 129 (H): H 9.123 9.123 8.715 0.408 RESID 130 (Q): N 120.311 120.311 116.694 3.617 RESID 130 (Q): HA 4.384 4.384 4.375 0.009 RESID 130 (Q): H 8.246 8.246 7.325 0.921 RESID 131 (R): N 123.995 123.995 120.859 3.136 RESID 131 (R): HA 4.290 4.290 4.565 -0.275 RESID 131 (R): H 8.510 8.510 8.737 -0.227 RESID 132 (R): N 121.592 121.592 119.403 2.189 RESID 132 (R): HA 4.308 4.308 3.954 0.354 RESID 132 (R): H 8.183 8.183 8.529 -0.346 RESID 133 (A): N 124.315 124.315 120.545 3.770 RESID 133 (A): HA 4.236 4.236 4.280 -0.044 RESID 133 (A): H 8.249 8.249 7.623 0.626 RESID 134 (L): N 119.576 119.576 115.443 4.133 RESID 134 (L): HA 4.265 4.265 4.251 0.014 RESID 134 (L): H 8.146 8.146 8.455 -0.309 RESID 135 (S): N 113.103 113.103 112.405 0.698 RESID 135 (S): HA 4.504 4.504 4.469 0.035 RESID 135 (S): H 7.980 7.980 7.442 0.538 RESID 136 (W): N 123.354 123.354 119.244 4.110 RESID 136 (W): HA 4.853 4.853 4.478 0.375 RESID 136 (W): H 8.027 8.027 8.353 -0.326 RESID 137 (R): N 120.614 120.614 117.074 3.540 RESID 137 (R): HA 4.674 4.674 4.495 0.179 RESID 137 (R): H 7.991 7.991 8.340 -0.349 RESID 138 (Y): N 119.354 119.354 116.060 3.294 RESID 138 (Y): HA 5.414 5.414 5.382 0.032 RESID 138 (Y): H 9.191 9.191 7.702 1.489 RESID 139 (I): N 119.510 119.510 122.661 -3.151 RESID 139 (I): HA 4.318 4.318 4.478 -0.160 RESID 139 (I): H 9.104 9.104 9.269 -0.165 RESID 140 (R): N 125.596 125.596 126.635 -1.039 RESID 140 (R): HA 4.816 4.816 5.069 -0.253 RESID 140 (R): H 8.393 8.393 8.641 -0.248 RESID 141 (G): N 103.964 103.964 110.292 -6.328 RESID 141 (G): H 6.307 6.307 7.506 -1.199 RESID 142 (C): N 117.908 117.908 119.167 -1.259 RESID 142 (C): HA 5.756 5.756 4.755 1.001 RESID 142 (C): H 8.184 8.184 8.621 -0.437 RESID 143 (A): N 121.268 121.268 122.947 -1.679 RESID 143 (A): HA 4.795 4.795 4.894 -0.099 RESID 143 (A): H 9.508 9.508 8.491 1.017 RESID 144 (D): N 118.068 118.068 118.322 -0.254 RESID 144 (D): HA 4.892 4.892 4.636 0.256 RESID 144 (D): H 9.030 9.030 8.930 0.100 RESID 145 (T): N 108.476 108.476 109.213 -0.737 RESID 145 (T): HA 4.422 4.422 4.374 0.048 RESID 145 (T): H 7.401 7.401 7.389 0.012 RESID 146 (C): N 123.516 123.516 122.922 0.594 RESID 146 (C): HA 4.713 4.713 4.366 0.347 RESID 146 (C): H 8.850 8.850 8.485 0.365 RESID 147 (P): HA 4.256 4.256 4.401 -0.145 RESID 148 (V): N 118.686 118.686 121.585 -2.899 RESID 148 (V): HA 4.086 4.086 4.088 -0.002 RESID 148 (V): H 7.857 7.857 8.169 -0.312 RESID 149 (G): N 113.423 113.423 112.579 0.844 RESID 149 (G): H 8.357 8.357 7.836 0.521 RESID 150 (K): N 121.492 121.492 120.576 0.916 RESID 150 (K): HA 4.627 4.627 4.698 -0.071 RESID 150 (K): H 8.574 8.574 8.050 0.524 RESID 151 (P): HA 4.342 4.342 4.386 -0.044 RESID 152 (Y): N 111.257 111.257 117.941 -6.684 RESID 152 (Y): HA 4.524 4.524 4.542 -0.018 RESID 152 (Y): H 7.127 7.127 8.563 -1.436 RESID 153 (E): N 119.670 119.670 119.088 0.582 RESID 153 (E): HA 4.407 4.407 3.838 0.569 RESID 153 (E): H 7.603 7.603 7.225 0.378 RESID 154 (M): N 117.748 117.748 115.446 2.302 RESID 154 (M): HA 4.335 4.335 4.016 0.319 RESID 154 (M): H 8.052 8.052 7.400 0.652 RESID 155 (I): N 121.057 121.057 118.908 2.149 RESID 155 (I): HA 4.544 4.544 3.981 0.563 RESID 155 (I): H 8.393 8.393 8.141 0.252 RESID 156 (E): N 127.999 127.999 129.205 -1.206 RESID 156 (E): HA 4.872 4.872 4.677 0.195 RESID 156 (E): H 8.994 8.994 8.456 0.538 RESID 157 (C): N 123.034 123.034 120.235 2.799 RESID 157 (C): HA 5.518 5.518 5.655 -0.137 RESID 157 (C): H 9.029 9.029 8.519 0.510 RESID 158 (C): N 119.670 119.670 119.595 0.075 RESID 158 (C): HA 5.171 5.171 4.768 0.403 RESID 158 (C): H 9.344 9.344 8.959 0.385 RESID 159 (S): N 114.684 114.684 114.779 -0.095 RESID 159 (S): HA 5.112 5.112 4.789 0.323 RESID 159 (S): H 9.064 9.064 8.478 0.586 RESID 160 (T): N 111.828 111.828 112.392 -0.564 RESID 160 (T): HA 4.784 4.784 4.468 0.316 RESID 160 (T): H 7.626 7.626 7.478 0.148 RESID 161 (D): N 118.279 118.279 123.435 -5.156 RESID 161 (D): HA 4.856 4.856 4.349 0.507 RESID 161 (D): H 8.332 8.332 8.588 -0.256 RESID 162 (K): N 116.091 116.091 119.163 -3.072 RESID 162 (K): HA 3.452 3.452 3.685 -0.233 RESID 162 (K): H 9.460 9.460 8.288 1.172 RESID 163 (C): N 111.859 111.859 114.851 -2.992 RESID 163 (C): HA 4.416 4.416 4.127 0.289 RESID 163 (C): H 7.751 7.751 8.331 -0.580 RESID 164 (N): N 122.713 122.713 118.135 4.578 RESID 164 (N): HA 4.684 4.684 4.556 0.128 RESID 164 (N): H 9.396 9.396 8.132 1.264 N HA C CA CB H RESID 102 (T): -1.961 0.255 ----- ----- ----- -0.517 RESID 103 (C): -6.312 0.331 ----- ----- ----- -0.878 RESID 104 (L): 1.134 0.290 ----- ----- ----- 0.847 RESID 105 (N): 0.956 -0.157 ----- ----- ----- -0.124 RESID 106 (C): 1.440 0.422 ----- ----- ----- -0.603 RESID 107 (P): ----- 0.689 ----- ----- ----- ----- RESID 108 (E): 1.481 0.367 ----- ----- ----- 0.009 RESID 109 (M): -1.357 -0.164 ----- ----- ----- 0.445 RESID 110 (F): -6.035 0.340 ----- ----- ----- -0.152 RESID 111 (C): -1.044 -0.058 ----- ----- ----- 0.091 RESID 112 (G): -3.038 ----- ----- ----- ----- 0.144 RESID 113 (K): -0.135 -0.187 ----- ----- ----- -0.631 RESID 114 (F): -2.638 0.158 ----- ----- ----- -0.212 RESID 115 (Q): -0.990 0.056 ----- ----- ----- -0.211 RESID 116 (I): 1.751 -0.206 ----- ----- ----- 0.261 RESID 117 (C): 0.050 0.252 ----- ----- ----- 0.122 RESID 118 (R): -1.838 -0.050 ----- ----- ----- -0.179 RESID 119 (N): 1.522 0.075 ----- ----- ----- 0.452 RESID 120 (G): 4.574 ----- ----- ----- ----- 0.172 RESID 121 (E): -0.276 -0.411 ----- ----- ----- 0.502 RESID 122 (K): -0.596 0.150 ----- ----- ----- -0.915 RESID 123 (I): -0.940 0.300 ----- ----- ----- 0.536 RESID 124 (C): -4.633 0.658 ----- ----- ----- 0.124 RESID 125 (F): 1.625 0.684 ----- ----- ----- 0.019 RESID 126 (K): 2.581 0.057 ----- ----- ----- 0.380 RESID 127 (K): -0.100 -0.230 ----- ----- ----- 1.148 RESID 128 (L): 5.523 0.497 ----- ----- ----- 0.491 RESID 129 (H): 0.577 0.100 ----- ----- ----- 0.408 RESID 130 (Q): 3.617 0.009 ----- ----- ----- 0.921 RESID 131 (R): 3.136 -0.275 ----- ----- ----- -0.227 RESID 132 (R): 2.189 0.354 ----- ----- ----- -0.346 RESID 133 (A): 3.770 -0.044 ----- ----- ----- 0.626 RESID 134 (L): 4.133 0.014 ----- ----- ----- -0.309 RESID 135 (S): 0.698 0.035 ----- ----- ----- 0.538 RESID 136 (W): 4.110 0.375 ----- ----- ----- -0.326 RESID 137 (R): 3.540 0.179 ----- ----- ----- -0.349 RESID 138 (Y): 3.294 0.032 ----- ----- ----- 1.489 RESID 139 (I): -3.151 -0.160 ----- ----- ----- -0.165 RESID 140 (R): -1.039 -0.253 ----- ----- ----- -0.248 RESID 141 (G): -6.328 ----- ----- ----- ----- -1.199 RESID 142 (C): -1.259 1.001 ----- ----- ----- -0.437 RESID 143 (A): -1.679 -0.099 ----- ----- ----- 1.017 RESID 144 (D): -0.254 0.256 ----- ----- ----- 0.100 RESID 145 (T): -0.737 0.048 ----- ----- ----- 0.012 RESID 146 (C): 0.594 0.347 ----- ----- ----- 0.365 RESID 147 (P): ----- -0.145 ----- ----- ----- ----- RESID 148 (V): -2.899 -0.002 ----- ----- ----- -0.312 RESID 149 (G): 0.844 ----- ----- ----- ----- 0.521 RESID 150 (K): 0.916 -0.071 ----- ----- ----- 0.524 RESID 151 (P): ----- -0.044 ----- ----- ----- ----- RESID 152 (Y): -6.684 -0.018 ----- ----- ----- -1.436 RESID 153 (E): 0.582 0.569 ----- ----- ----- 0.378 RESID 154 (M): 2.302 0.319 ----- ----- ----- 0.652 RESID 155 (I): 2.149 0.563 ----- ----- ----- 0.252 RESID 156 (E): -1.206 0.195 ----- ----- ----- 0.538 RESID 157 (C): 2.799 -0.137 ----- ----- ----- 0.510 RESID 158 (C): 0.075 0.403 ----- ----- ----- 0.385 RESID 159 (S): -0.095 0.323 ----- ----- ----- 0.586 RESID 160 (T): -0.564 0.316 ----- ----- ----- 0.148 RESID 161 (D): -5.156 0.507 ----- ----- ----- -0.256 RESID 162 (K): -3.072 -0.233 ----- ----- ----- 1.172 RESID 163 (C): -2.992 0.289 ----- ----- ----- -0.580 RESID 164 (N): 4.578 0.128 ----- ----- ----- 1.264 DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 61 Average Difference: -0.062 +/- 2.986 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 68 Average Difference: -0.140 +/- 0.293 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: 0.593 ppm Count: 61 Average Difference: -0.126 +/- 0.584 ppm