For BMRB entry 25692: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 111.638 -1.048 RESID 93 (G): H 8.400 8.400 8.278 0.122 RESID 94 (L): N 121.810 121.810 123.130 -1.320 RESID 94 (L): HA 4.340 4.340 4.608 -0.268 RESID 94 (L): H 8.090 8.090 8.371 -0.281 RESID 95 (V): N 123.560 123.560 126.517 -2.957 RESID 95 (V): HA 4.360 4.360 4.438 -0.078 RESID 95 (V): H 8.190 8.190 8.439 -0.249 RESID 96 (P): HA 4.380 4.380 4.768 -0.388 RESID 97 (R): N 122.050 122.050 119.259 2.791 RESID 97 (R): HA 4.300 4.300 5.047 -0.747 RESID 97 (R): H 8.480 8.480 8.960 -0.480 RESID 98 (G): N 110.210 110.210 108.433 1.777 RESID 98 (G): H 8.460 8.460 8.122 0.338 RESID 99 (S): N 115.420 115.420 117.761 -2.341 RESID 99 (S): HA 4.410 4.410 4.178 0.232 RESID 99 (S): H 8.210 8.210 8.540 -0.330 RESID 100 (H): N 120.680 120.680 120.044 0.636 RESID 100 (H): HA 4.690 4.690 4.451 0.239 RESID 100 (H): H 8.590 8.590 8.058 0.532 RESID 101 (M): N 121.820 121.820 120.357 1.463 RESID 101 (M): HA 4.460 4.460 4.313 0.147 RESID 101 (M): H 8.360 8.360 8.240 0.120 RESID 102 (S): N 117.190 117.190 112.332 4.858 RESID 102 (S): HA 4.440 4.440 4.242 0.198 RESID 102 (S): H 8.400 8.400 7.875 0.525 RESID 103 (N): N 121.040 121.040 119.915 1.125 RESID 103 (N): HA 4.710 4.710 4.407 0.303 RESID 103 (N): H 8.460 8.460 8.015 0.445 RESID 104 (K): N 122.780 122.780 119.494 3.286 RESID 104 (K): HA 4.580 4.580 4.286 0.294 RESID 104 (K): H 8.260 8.260 7.551 0.709 RESID 105 (P): HA 4.440 4.440 4.478 -0.038 RESID 106 (S): N 117.000 117.000 120.725 -3.725 RESID 106 (S): HA 4.420 4.420 4.575 -0.155 RESID 106 (S): H 8.460 8.460 8.474 -0.014 RESID 107 (K): N 124.200 124.200 121.296 2.904 RESID 107 (K): HA 4.600 4.600 4.591 0.009 RESID 107 (K): H 8.340 8.340 8.375 -0.035 RESID 108 (P): HA 4.410 4.410 4.419 -0.009 RESID 109 (K): N 122.080 122.080 124.489 -2.409 RESID 109 (K): HA 4.330 4.330 4.579 -0.249 RESID 109 (K): H 8.520 8.520 8.603 -0.083 RESID 110 (T): N 115.310 115.310 116.758 -1.448 RESID 110 (T): HA 4.320 4.320 4.413 -0.093 RESID 110 (T): H 8.140 8.140 8.169 -0.029 RESID 111 (N): N 121.370 121.370 123.657 -2.287 RESID 111 (N): HA 4.710 4.710 4.865 -0.155 RESID 111 (N): H 8.540 8.540 8.890 -0.350 RESID 112 (M): N 121.230 121.230 120.289 0.941 RESID 112 (M): HA 4.430 4.430 4.089 0.341 RESID 112 (M): H 8.350 8.350 8.086 0.264 RESID 113 (K): N 122.470 122.470 118.751 3.719 RESID 113 (K): HA 4.240 4.240 4.018 0.222 RESID 113 (K): H 8.300 8.300 7.838 0.462 RESID 114 (H): N 120.610 120.610 116.737 3.873 RESID 114 (H): HA 4.680 4.680 4.615 0.065 RESID 114 (H): H 8.500 8.500 7.792 0.708 RESID 115 (V): N 122.720 122.720 119.874 2.846 RESID 115 (V): HA 4.090 4.090 4.174 -0.084 RESID 115 (V): H 8.180 8.180 7.562 0.618 RESID 116 (A): N 128.260 128.260 128.354 -0.094 RESID 116 (A): HA 4.290 4.290 4.447 -0.157 RESID 116 (A): H 8.460 8.460 8.251 0.209 RESID 117 (G): N 108.680 108.680 105.741 2.939 RESID 117 (G): H 8.370 8.370 8.388 -0.018 RESID 118 (A): N 123.850 123.850 123.266 0.584 RESID 118 (A): HA 4.280 4.280 4.894 -0.614 RESID 118 (A): H 8.150 8.150 8.252 -0.102 RESID 119 (A): N 123.270 123.270 121.883 1.387 RESID 119 (A): HA 4.260 4.260 4.739 -0.479 RESID 119 (A): H 8.290 8.290 8.169 0.121 RESID 120 (A): N 123.360 123.360 122.923 0.437 RESID 120 (A): HA 4.260 4.260 4.789 -0.529 RESID 120 (A): H 8.210 8.210 8.325 -0.115 RESID 121 (A): N 123.300 123.300 123.761 -0.461 RESID 121 (A): HA 4.280 4.280 4.636 -0.356 RESID 121 (A): H 8.230 8.230 8.431 -0.201 RESID 122 (G): N 107.910 107.910 109.414 -1.504 RESID 122 (G): H 8.270 8.270 8.187 0.083 RESID 123 (A): N 123.520 123.520 125.866 -2.346 RESID 123 (A): HA 4.340 4.340 4.133 0.207 RESID 123 (A): H 8.060 8.060 8.427 -0.367 RESID 124 (V): N 119.560 119.560 116.032 3.528 RESID 124 (V): HA 4.110 4.110 3.777 0.333 RESID 124 (V): H 8.120 8.120 8.091 0.029 RESID 125 (V): N 124.580 124.580 119.923 4.657 RESID 125 (V): HA 4.070 4.070 3.807 0.263 RESID 125 (V): H 8.260 8.260 7.487 0.773 RESID 126 (G): N 113.250 113.250 106.981 6.269 RESID 126 (G): H 8.550 8.550 7.889 0.661 RESID 127 (G): N 108.350 108.350 110.283 -1.933 RESID 127 (G): H 8.260 8.260 8.256 0.004 RESID 128 (L): N 121.710 121.710 116.019 5.691 RESID 128 (L): HA 4.340 4.340 4.912 -0.572 RESID 128 (L): H 8.190 8.190 7.343 0.847 RESID 129 (G): N 109.720 109.720 108.836 0.884 RESID 129 (G): H 8.520 8.520 7.982 0.538 RESID 130 (G): N 109.150 109.150 107.641 1.509 RESID 130 (G): H 8.360 8.360 8.260 0.100 RESID 131 (Y): N 117.850 117.850 118.282 -0.432 RESID 131 (Y): HA 4.420 4.420 4.463 -0.043 RESID 131 (Y): H 7.800 7.800 7.965 -0.165 RESID 132 (M): N 121.240 121.240 126.191 -4.951 RESID 132 (M): HA 4.500 4.500 4.534 -0.034 RESID 132 (M): H 9.100 9.100 8.935 0.165 RESID 133 (L): N 121.250 121.250 122.432 -1.182 RESID 133 (L): HA 4.510 4.510 4.548 -0.038 RESID 133 (L): H 8.060 8.060 7.521 0.539 RESID 134 (G): N 114.950 114.950 113.200 1.750 RESID 134 (G): H 9.380 9.380 8.650 0.730 RESID 135 (S): N 113.120 113.120 113.536 -0.416 RESID 135 (S): HA 4.430 4.430 4.625 -0.195 RESID 135 (S): H 8.290 8.290 8.437 -0.147 RESID 136 (V): N 121.990 121.990 117.741 4.249 RESID 136 (V): HA 4.020 4.020 4.456 -0.436 RESID 136 (V): H 8.460 8.460 7.843 0.617 RESID 137 (M): N 126.190 126.190 121.481 4.709 RESID 137 (M): HA 4.760 4.760 4.918 -0.158 RESID 137 (M): H 8.850 8.850 8.782 0.068 RESID 138 (S): N 116.250 116.250 116.042 0.208 RESID 138 (S): HA 4.310 4.310 4.850 -0.540 RESID 138 (S): H 8.400 8.400 7.760 0.640 RESID 139 (R): N 126.250 126.250 120.242 6.008 RESID 139 (R): HA 4.380 4.380 4.194 0.186 RESID 139 (R): H 8.620 8.620 8.383 0.237 RESID 140 (P): HA 4.360 4.360 4.498 -0.138 RESID 141 (L): N 125.260 125.260 124.960 0.300 RESID 141 (L): HA 4.560 4.560 4.160 0.400 RESID 141 (L): H 8.690 8.690 8.432 0.258 RESID 142 (I): N 122.170 122.170 114.002 8.168 RESID 142 (I): HA 3.920 3.920 3.915 0.005 RESID 142 (I): H 6.950 6.950 7.646 -0.696 RESID 143 (H): N 121.910 121.910 118.112 3.798 RESID 143 (H): HA 4.920 4.920 4.201 0.719 RESID 143 (H): H 8.310 8.310 8.363 -0.053 RESID 144 (F): N 125.270 125.270 118.883 6.387 RESID 144 (F): HA 4.210 4.210 4.186 0.024 RESID 144 (F): H 10.300 10.300 8.542 1.758 RESID 145 (G): N 108.720 108.720 105.517 3.203 RESID 145 (G): H 9.020 9.020 8.473 0.547 RESID 146 (N): N 114.380 114.380 118.900 -4.520 RESID 146 (N): HA 4.850 4.850 5.042 -0.192 RESID 146 (N): H 7.260 7.260 7.900 -0.640 RESID 147 (D): N 123.380 123.380 120.983 2.397 RESID 147 (D): HA 4.420 4.420 4.637 -0.217 RESID 147 (D): H 8.960 8.960 8.907 0.053 RESID 148 (Y): N 120.140 120.140 120.674 -0.534 RESID 148 (Y): HA 4.200 4.200 4.210 -0.010 RESID 148 (Y): H 8.370 8.370 8.399 -0.029 RESID 149 (E): N 119.660 119.660 117.952 1.708 RESID 149 (E): HA 3.520 3.520 2.911 0.609 RESID 149 (E): H 8.320 8.320 8.406 -0.086 RESID 150 (D): N 118.310 118.310 119.082 -0.772 RESID 150 (D): HA 4.670 4.670 4.673 -0.003 RESID 150 (D): H 7.970 7.970 7.616 0.354 RESID 151 (R): N 120.130 120.130 120.204 -0.074 RESID 151 (R): HA 3.990 3.990 4.197 -0.207 RESID 151 (R): H 8.080 8.080 8.126 -0.046 RESID 152 (Y): N 121.200 121.200 119.746 1.454 RESID 152 (Y): HA 3.830 3.830 4.577 -0.747 RESID 152 (Y): H 8.460 8.460 8.691 -0.231 RESID 153 (Y): N 119.240 119.240 120.405 -1.165 RESID 153 (Y): HA 4.280 4.280 4.349 -0.069 RESID 153 (Y): H 8.830 8.830 7.996 0.834 RESID 154 (R): N 116.810 116.810 118.128 -1.318 RESID 154 (R): HA 3.670 3.670 3.697 -0.027 RESID 154 (R): H 7.620 7.620 7.827 -0.207 RESID 155 (E): N 115.700 115.700 117.296 -1.596 RESID 155 (E): HA 4.080 4.080 4.196 -0.116 RESID 155 (E): H 7.980 7.980 8.006 -0.026 RESID 156 (N): N 115.130 115.130 118.237 -3.107 RESID 156 (N): HA 4.590 4.590 4.500 0.090 RESID 156 (N): H 7.560 7.560 8.037 -0.477 RESID 157 (M): N 120.070 120.070 117.773 2.297 RESID 157 (M): HA 3.650 3.650 4.159 -0.509 RESID 157 (M): H 7.570 7.570 7.087 0.483 RESID 158 (Y): N 114.540 114.540 114.935 -0.395 RESID 158 (Y): HA 4.200 4.200 4.470 -0.270 RESID 158 (Y): H 7.560 7.560 7.515 0.045 RESID 159 (R): N 118.870 118.870 118.220 0.650 RESID 159 (R): HA 4.060 4.060 3.689 0.371 RESID 159 (R): H 7.550 7.550 7.465 0.085 RESID 160 (Y): N 120.320 120.320 113.076 7.244 RESID 160 (Y): HA 4.950 4.950 4.812 0.138 RESID 160 (Y): H 7.450 7.450 6.980 0.470 RESID 161 (P): HA 4.400 4.400 4.629 -0.229 RESID 162 (N): N 115.510 115.510 118.483 -2.973 RESID 162 (N): HA 4.640 4.640 4.777 -0.137 RESID 162 (N): H 8.540 8.540 8.598 -0.058 RESID 163 (Q): N 112.990 112.990 117.354 -4.364 RESID 163 (Q): HA 4.510 4.510 4.454 0.056 RESID 163 (Q): H 7.300 7.300 7.667 -0.367 RESID 164 (V): N 112.650 112.650 119.263 -6.613 RESID 164 (V): HA 4.910 4.910 4.232 0.678 RESID 164 (V): H 8.590 8.590 8.077 0.513 RESID 165 (Y): N 121.200 121.200 126.739 -5.539 RESID 165 (Y): HA 5.560 5.560 4.754 0.806 RESID 165 (Y): H 8.440 8.440 8.493 -0.053 RESID 166 (Y): N 111.090 111.090 122.630 -11.540 RESID 166 (Y): HA 4.800 4.800 4.680 0.120 RESID 166 (Y): H 8.580 8.580 8.977 -0.397 RESID 168 (P): HA 4.580 4.580 4.581 -0.001 RESID 169 (V): N 119.110 119.110 123.072 -3.962 RESID 169 (V): HA 4.230 4.230 3.958 0.272 RESID 169 (V): H 8.580 8.580 7.811 0.769 RESID 171 (Q): N 120.290 120.290 120.674 -0.384 RESID 171 (Q): HA 4.420 4.420 4.238 0.182 RESID 171 (Q): H 7.940 7.940 8.501 -0.561 RESID 174 (N): N 113.430 113.430 121.976 -8.546 RESID 175 (Q): N 119.880 119.880 121.541 -1.661 RESID 175 (Q): H 8.620 8.620 8.723 -0.103 RESID 176 (N): N 117.320 117.320 116.142 1.178 RESID 176 (N): HA 4.210 4.210 4.480 -0.270 RESID 176 (N): H 8.410 8.410 8.650 -0.240 RESID 177 (N): N 118.520 118.520 116.459 2.061 RESID 177 (N): HA 4.560 4.560 4.647 -0.087 RESID 177 (N): H 8.580 8.580 8.502 0.078 RESID 179 (V): N 120.290 120.290 116.010 4.280 RESID 179 (V): HA 3.440 3.440 3.496 -0.056 RESID 179 (V): H 8.900 8.900 7.806 1.094 RESID 180 (H): N 116.690 116.690 119.586 -2.896 RESID 180 (H): HA 4.320 4.320 4.114 0.206 RESID 180 (H): H 8.380 8.380 8.046 0.334 RESID 181 (D): N 118.460 118.460 118.782 -0.322 RESID 181 (D): HA 4.550 4.550 4.395 0.155 RESID 181 (D): H 7.480 7.480 8.024 -0.544 RESID 182 (C): N 119.160 119.160 118.842 0.318 RESID 182 (C): HA 4.690 4.690 4.124 0.566 RESID 182 (C): H 8.070 8.070 7.610 0.460 RESID 183 (V): N 124.520 124.520 118.942 5.578 RESID 183 (V): HA 3.660 3.660 3.664 -0.004 RESID 183 (V): H 9.200 9.200 7.646 1.554 RESID 184 (N): N 116.560 116.560 120.455 -3.895 RESID 184 (N): HA 4.300 4.300 4.313 -0.013 RESID 184 (N): H 7.650 7.650 7.823 -0.173 RESID 185 (I): N 117.930 117.930 118.016 -0.086 RESID 185 (I): HA 3.760 3.760 3.894 -0.134 RESID 185 (I): H 8.600 8.600 7.805 0.795 RESID 186 (T): N 118.220 118.220 117.092 1.128 RESID 186 (T): HA 4.070 4.070 4.150 -0.080 RESID 186 (T): H 8.150 8.150 7.522 0.628 RESID 187 (V): N 120.970 120.970 121.993 -1.023 RESID 187 (V): HA 3.590 3.590 3.796 -0.206 RESID 187 (V): H 8.780 8.780 8.263 0.517 RESID 188 (K): N 121.550 121.550 118.876 2.674 RESID 188 (K): HA 4.040 4.040 3.920 0.120 RESID 188 (K): H 7.870 7.870 7.511 0.359 RESID 189 (Q): N 117.000 117.000 117.169 -0.169 RESID 189 (Q): HA 4.040 4.040 4.091 -0.051 RESID 189 (Q): H 8.520 8.520 7.956 0.564 RESID 190 (H): N 118.710 118.710 120.881 -2.171 RESID 190 (H): HA 4.580 4.580 4.324 0.256 RESID 190 (H): H 8.310 8.310 8.214 0.096 RESID 191 (T): N 113.400 113.400 115.515 -2.115 RESID 191 (T): HA 4.080 4.080 3.768 0.312 RESID 191 (T): H 8.250 8.250 7.960 0.289 RESID 192 (V): N 122.660 122.660 119.026 3.634 RESID 192 (V): HA 3.940 3.940 3.752 0.188 RESID 192 (V): H 8.060 8.060 7.579 0.481 RESID 193 (T): N 115.560 115.560 112.525 3.035 RESID 193 (T): HA 4.130 4.130 4.161 -0.031 RESID 193 (T): H 8.190 8.190 7.915 0.275 RESID 194 (T): N 115.140 115.140 111.302 3.838 RESID 194 (T): HA 4.080 4.080 4.539 -0.459 RESID 194 (T): H 7.970 7.970 7.229 0.741 RESID 195 (T): N 117.160 117.160 117.561 -0.401 RESID 195 (T): HA 4.370 4.370 4.193 0.177 RESID 195 (T): H 8.170 8.170 7.519 0.651 RESID 196 (T): N 116.530 116.530 113.878 2.652 RESID 196 (T): HA 4.180 4.180 4.258 -0.078 RESID 196 (T): H 7.940 7.940 8.153 -0.213 RESID 197 (K): N 120.250 120.250 120.553 -0.303 RESID 197 (K): HA 4.360 4.360 4.373 -0.013 RESID 197 (K): H 7.620 7.620 7.900 -0.280 RESID 198 (G): N 108.170 108.170 107.104 1.066 RESID 198 (G): H 7.980 7.980 8.437 -0.457 RESID 199 (E): N 120.080 120.080 119.601 0.479 RESID 199 (E): HA 4.270 4.270 4.195 0.075 RESID 199 (E): H 7.580 7.580 7.751 -0.171 RESID 200 (N): N 119.220 119.220 118.628 0.592 RESID 200 (N): HA 4.700 4.700 4.635 0.065 RESID 200 (N): H 8.460 8.460 7.915 0.545 RESID 201 (F): N 121.600 121.600 119.059 2.541 RESID 201 (F): HA 5.230 5.230 4.520 0.710 RESID 201 (F): H 8.620 8.620 7.370 1.250 RESID 202 (T): N 115.650 115.650 110.834 4.816 RESID 202 (T): HA 4.620 4.620 4.446 0.174 RESID 202 (T): H 9.630 9.630 8.056 1.574 RESID 203 (E): N 119.650 119.650 118.393 1.257 RESID 203 (E): HA 4.030 4.030 4.204 -0.174 RESID 203 (E): H 9.090 9.090 8.867 0.223 RESID 204 (T): N 116.320 116.320 115.828 0.492 RESID 204 (T): HA 3.780 3.780 4.173 -0.393 RESID 204 (T): H 7.910 7.910 7.733 0.177 RESID 205 (D): N 119.310 119.310 122.069 -2.759 RESID 205 (D): HA 4.510 4.510 4.559 -0.049 RESID 205 (D): H 7.480 7.480 7.794 -0.314 RESID 206 (I): N 118.740 118.740 119.557 -0.817 RESID 206 (I): HA 3.410 3.410 3.474 -0.064 RESID 206 (I): H 8.060 8.060 7.347 0.713 RESID 207 (K): N 119.370 119.370 119.836 -0.466 RESID 207 (K): HA 4.030 4.030 3.950 0.080 RESID 207 (K): H 7.770 7.770 7.664 0.106 RESID 208 (I): N 119.650 119.650 118.990 0.660 RESID 208 (I): HA 3.600 3.600 3.711 -0.111 RESID 208 (I): H 7.980 7.980 7.291 0.689 RESID 209 (M): N 119.140 119.140 119.746 -0.606 RESID 209 (M): HA 3.440 3.440 3.228 0.212 RESID 209 (M): H 8.790 8.790 8.271 0.519 RESID 210 (E): N 117.300 117.300 118.438 -1.138 RESID 210 (E): HA 3.610 3.610 3.907 -0.297 RESID 210 (E): H 8.570 8.570 8.282 0.288 RESID 211 (R): N 117.920 117.920 119.463 -1.543 RESID 211 (R): HA 4.160 4.160 4.078 0.082 RESID 211 (R): H 7.190 7.190 7.478 -0.288 RESID 212 (V): N 120.210 120.210 117.337 2.873 RESID 212 (V): HA 3.470 3.470 3.600 -0.130 RESID 212 (V): H 8.290 8.290 7.929 0.361 RESID 213 (V): N 119.480 119.480 119.132 0.348 RESID 213 (V): HA 3.630 3.630 3.741 -0.111 RESID 213 (V): H 9.100 9.100 7.584 1.516 RESID 214 (E): N 121.370 121.370 119.125 2.245 RESID 214 (E): HA 3.540 3.540 4.065 -0.525 RESID 214 (E): H 8.080 8.080 7.495 0.585 RESID 215 (Q): N 114.730 114.730 118.123 -3.393 RESID 215 (Q): HA 3.940 3.940 4.136 -0.196 RESID 215 (Q): H 7.100 7.100 7.849 -0.749 RESID 216 (M): N 119.520 119.520 116.856 2.664 RESID 216 (M): HA 4.110 4.110 4.208 -0.098 RESID 216 (M): H 7.940 7.940 7.740 0.200 RESID 217 (C): N 119.170 119.170 118.181 0.989 RESID 217 (C): HA 4.360 4.360 4.263 0.097 RESID 217 (C): H 9.290 9.290 7.806 1.484 RESID 218 (I): N 123.870 123.870 120.333 3.537 RESID 218 (I): HA 3.490 3.490 3.986 -0.496 RESID 218 (I): H 8.310 8.310 7.948 0.362 RESID 219 (T): N 118.570 118.570 114.909 3.661 RESID 219 (T): HA 3.890 3.890 4.111 -0.221 RESID 219 (T): H 8.070 8.070 7.864 0.206 RESID 220 (Q): N 122.480 122.480 121.157 1.323 RESID 220 (Q): HA 3.620 3.620 4.157 -0.537 RESID 220 (Q): H 8.780 8.780 7.792 0.988 RESID 221 (Y): N 120.580 120.580 121.706 -1.126 RESID 221 (Y): HA 2.880 2.880 4.594 -1.714 RESID 221 (Y): H 8.600 8.600 7.712 0.888 RESID 222 (Q): N 119.960 119.960 117.184 2.776 RESID 222 (Q): HA 3.710 3.710 3.918 -0.208 RESID 222 (Q): H 8.210 8.210 7.810 0.400 RESID 223 (R): N 119.030 119.030 119.679 -0.649 RESID 223 (R): HA 3.950 3.950 3.955 -0.005 RESID 223 (R): H 8.030 8.030 7.609 0.421 RESID 224 (E): N 117.750 117.750 118.350 -0.600 RESID 224 (E): HA 4.010 4.010 4.049 -0.039 RESID 224 (E): H 8.300 8.300 8.341 -0.041 RESID 225 (S): N 115.030 115.030 117.402 -2.372 RESID 225 (S): HA 3.950 3.950 3.805 0.145 RESID 225 (S): H 8.310 8.310 7.432 0.878 RESID 226 (Q): N 120.360 120.360 120.630 -0.270 RESID 226 (Q): HA 4.130 4.130 4.202 -0.072 RESID 226 (Q): H 7.620 7.620 7.976 -0.356 RESID 227 (A): N 121.010 121.010 121.690 -0.680 RESID 227 (A): HA 4.140 4.140 4.149 -0.009 RESID 227 (A): H 7.590 7.590 7.581 0.009 RESID 228 (Y): N 118.650 118.650 120.100 -1.450 RESID 228 (Y): HA 4.210 4.210 4.068 0.142 RESID 228 (Y): H 7.910 7.910 7.710 0.200 RESID 229 (Y): N 118.580 118.580 118.662 -0.082 RESID 229 (Y): HA 4.340 4.340 4.217 0.123 RESID 229 (Y): H 7.860 7.860 8.589 -0.729 RESID 230 (Q): N 119.830 119.830 117.169 2.661 RESID 230 (Q): HA 4.210 4.210 4.008 0.202 RESID 230 (Q): H 7.910 7.910 7.792 0.118 RESID 231 (R): N 120.880 120.880 117.050 3.830 RESID 231 (R): HA 4.240 4.240 4.166 0.074 RESID 231 (R): H 7.970 7.970 7.793 0.177 RESID 232 (G): N 109.490 109.490 106.456 3.034 RESID 232 (G): H 8.240 8.240 7.554 0.686 RESID 233 (A): N 124.110 124.110 128.666 -4.556 RESID 233 (A): HA 4.340 4.340 4.590 -0.250 RESID 233 (A): H 8.070 8.070 8.468 -0.398 N HA C CA CB H RESID 94 (L): -1.320 -0.268 ----- ----- ----- -0.281 RESID 95 (V): -2.957 -0.078 ----- ----- ----- -0.249 RESID 96 (P): ----- -0.388 ----- ----- ----- ----- RESID 97 (R): 2.791 -0.747 ----- ----- ----- -0.480 RESID 98 (G): 1.777 ----- ----- ----- ----- 0.338 RESID 99 (S): -2.341 0.232 ----- ----- ----- -0.330 RESID 100 (H): 0.636 0.239 ----- ----- ----- 0.532 RESID 101 (M): 1.463 0.147 ----- ----- ----- 0.120 RESID 102 (S): 4.858 0.198 ----- ----- ----- 0.525 RESID 103 (N): 1.125 0.303 ----- ----- ----- 0.445 RESID 104 (K): 3.286 0.294 ----- ----- ----- 0.709 RESID 105 (P): ----- -0.038 ----- ----- ----- ----- RESID 106 (S): -3.725 -0.155 ----- ----- ----- -0.014 RESID 107 (K): 2.904 0.009 ----- ----- ----- -0.035 RESID 108 (P): ----- -0.009 ----- ----- ----- ----- RESID 109 (K): -2.409 -0.249 ----- ----- ----- -0.083 RESID 110 (T): -1.448 -0.093 ----- ----- ----- -0.029 RESID 111 (N): -2.287 -0.155 ----- ----- ----- -0.350 RESID 112 (M): 0.941 0.341 ----- ----- ----- 0.264 RESID 113 (K): 3.719 0.222 ----- ----- ----- 0.462 RESID 114 (H): 3.873 0.065 ----- ----- ----- 0.708 RESID 115 (V): 2.846 -0.084 ----- ----- ----- 0.618 RESID 116 (A): -0.094 -0.157 ----- ----- ----- 0.209 RESID 117 (G): 2.939 ----- ----- ----- ----- -0.018 RESID 118 (A): 0.584 -0.614 ----- ----- ----- -0.102 RESID 119 (A): 1.387 -0.479 ----- ----- ----- 0.121 RESID 120 (A): 0.437 -0.529 ----- ----- ----- -0.115 RESID 121 (A): -0.461 -0.356 ----- ----- ----- -0.201 RESID 122 (G): -1.504 ----- ----- ----- ----- 0.083 RESID 123 (A): -2.346 0.207 ----- ----- ----- -0.367 RESID 124 (V): 3.528 0.333 ----- ----- ----- 0.029 RESID 125 (V): 4.657 0.263 ----- ----- ----- 0.773 RESID 126 (G): 6.269 ----- ----- ----- ----- 0.661 RESID 127 (G): -1.933 ----- ----- ----- ----- 0.004 RESID 128 (L): 5.691 -0.572 ----- ----- ----- 0.847 RESID 129 (G): 0.884 ----- ----- ----- ----- 0.538 RESID 130 (G): 1.509 ----- ----- ----- ----- 0.100 RESID 131 (Y): -0.432 -0.043 ----- ----- ----- -0.165 RESID 132 (M): -4.951 -0.034 ----- ----- ----- 0.165 RESID 133 (L): -1.182 -0.038 ----- ----- ----- 0.539 RESID 134 (G): 1.750 ----- ----- ----- ----- 0.730 RESID 135 (S): -0.416 -0.195 ----- ----- ----- -0.147 RESID 136 (V): 4.249 -0.436 ----- ----- ----- 0.617 RESID 137 (M): 4.709 -0.158 ----- ----- ----- 0.068 RESID 138 (S): 0.208 -0.540 ----- ----- ----- 0.640 RESID 139 (R): 6.008 0.186 ----- ----- ----- 0.237 RESID 140 (P): ----- -0.138 ----- ----- ----- ----- RESID 141 (L): 0.300 0.400 ----- ----- ----- 0.258 RESID 142 (I): 8.168 0.005 ----- ----- ----- -0.696 RESID 143 (H): 3.798 0.719 ----- ----- ----- -0.053 RESID 144 (F): 6.387 0.024 ----- ----- ----- 1.758 RESID 145 (G): 3.203 ----- ----- ----- ----- 0.547 RESID 146 (N): -4.520 -0.192 ----- ----- ----- -0.640 RESID 147 (D): 2.397 -0.217 ----- ----- ----- 0.053 RESID 148 (Y): -0.534 -0.010 ----- ----- ----- -0.029 RESID 149 (E): 1.708 0.609 ----- ----- ----- -0.086 RESID 150 (D): -0.772 -0.003 ----- ----- ----- 0.354 RESID 151 (R): -0.074 -0.207 ----- ----- ----- -0.046 RESID 152 (Y): 1.454 -0.747 ----- ----- ----- -0.231 RESID 153 (Y): -1.165 -0.069 ----- ----- ----- 0.834 RESID 154 (R): -1.318 -0.027 ----- ----- ----- -0.207 RESID 155 (E): -1.596 -0.116 ----- ----- ----- -0.026 RESID 156 (N): -3.107 0.090 ----- ----- ----- -0.477 RESID 157 (M): 2.297 -0.509 ----- ----- ----- 0.483 RESID 158 (Y): -0.395 -0.270 ----- ----- ----- 0.045 RESID 159 (R): 0.650 0.371 ----- ----- ----- 0.085 RESID 160 (Y): 7.244 0.138 ----- ----- ----- 0.470 RESID 161 (P): ----- -0.229 ----- ----- ----- ----- RESID 162 (N): -2.973 -0.137 ----- ----- ----- -0.058 RESID 163 (Q): -4.364 0.056 ----- ----- ----- -0.367 RESID 164 (V): -6.613 0.678 ----- ----- ----- 0.513 RESID 165 (Y): -5.539 0.806 ----- ----- ----- -0.053 RESID 166 (Y): -11.540 0.120 ----- ----- ----- -0.397 RESID 168 (P): ----- -0.001 ----- ----- ----- ----- RESID 169 (V): -3.962 0.272 ----- ----- ----- 0.769 RESID 171 (Q): -0.384 0.182 ----- ----- ----- -0.561 RESID 174 (N): -8.546 ----- ----- ----- ----- ----- RESID 175 (Q): -1.661 ----- ----- ----- ----- -0.103 RESID 176 (N): 1.178 -0.270 ----- ----- ----- -0.240 RESID 177 (N): 2.061 -0.087 ----- ----- ----- 0.078 RESID 179 (V): 4.280 -0.056 ----- ----- ----- 1.094 RESID 180 (H): -2.896 0.206 ----- ----- ----- 0.334 RESID 181 (D): -0.322 0.155 ----- ----- ----- -0.544 RESID 182 (C): 0.318 0.566 ----- ----- ----- 0.460 RESID 183 (V): 5.578 -0.004 ----- ----- ----- 1.554 RESID 184 (N): -3.895 -0.013 ----- ----- ----- -0.173 RESID 185 (I): -0.086 -0.134 ----- ----- ----- 0.795 RESID 186 (T): 1.128 -0.080 ----- ----- ----- 0.628 RESID 187 (V): -1.023 -0.206 ----- ----- ----- 0.517 RESID 188 (K): 2.674 0.120 ----- ----- ----- 0.359 RESID 189 (Q): -0.169 -0.051 ----- ----- ----- 0.564 RESID 190 (H): -2.171 0.256 ----- ----- ----- 0.096 RESID 191 (T): -2.115 0.312 ----- ----- ----- 0.289 RESID 192 (V): 3.634 0.188 ----- ----- ----- 0.481 RESID 193 (T): 3.035 -0.031 ----- ----- ----- 0.275 RESID 194 (T): 3.838 -0.459 ----- ----- ----- 0.741 RESID 195 (T): -0.401 0.177 ----- ----- ----- 0.651 RESID 196 (T): 2.652 -0.078 ----- ----- ----- -0.213 RESID 197 (K): -0.303 -0.013 ----- ----- ----- -0.280 RESID 198 (G): 1.066 ----- ----- ----- ----- -0.457 RESID 199 (E): 0.479 0.075 ----- ----- ----- -0.171 RESID 200 (N): 0.592 0.065 ----- ----- ----- 0.545 RESID 201 (F): 2.541 0.710 ----- ----- ----- 1.250 RESID 202 (T): 4.816 0.174 ----- ----- ----- 1.574 RESID 203 (E): 1.257 -0.174 ----- ----- ----- 0.223 RESID 204 (T): 0.492 -0.393 ----- ----- ----- 0.177 RESID 205 (D): -2.759 -0.049 ----- ----- ----- -0.314 RESID 206 (I): -0.817 -0.064 ----- ----- ----- 0.713 RESID 207 (K): -0.466 0.080 ----- ----- ----- 0.106 RESID 208 (I): 0.660 -0.111 ----- ----- ----- 0.689 RESID 209 (M): -0.606 0.212 ----- ----- ----- 0.519 RESID 210 (E): -1.138 -0.297 ----- ----- ----- 0.288 RESID 211 (R): -1.543 0.082 ----- ----- ----- -0.288 RESID 212 (V): 2.873 -0.130 ----- ----- ----- 0.361 RESID 213 (V): 0.348 -0.111 ----- ----- ----- 1.516 RESID 214 (E): 2.245 -0.525 ----- ----- ----- 0.585 RESID 215 (Q): -3.393 -0.196 ----- ----- ----- -0.749 RESID 216 (M): 2.664 -0.098 ----- ----- ----- 0.200 RESID 217 (C): 0.989 0.097 ----- ----- ----- 1.484 RESID 218 (I): 3.537 -0.496 ----- ----- ----- 0.362 RESID 219 (T): 3.661 -0.221 ----- ----- ----- 0.206 RESID 220 (Q): 1.323 -0.537 ----- ----- ----- 0.988 RESID 221 (Y): -1.126 -1.714 ----- ----- ----- 0.888 RESID 222 (Q): 2.776 -0.208 ----- ----- ----- 0.400 RESID 223 (R): -0.649 -0.005 ----- ----- ----- 0.421 RESID 224 (E): -0.600 -0.039 ----- ----- ----- -0.041 RESID 225 (S): -2.372 0.145 ----- ----- ----- 0.878 RESID 226 (Q): -0.270 -0.072 ----- ----- ----- -0.356 RESID 227 (A): -0.680 -0.009 ----- ----- ----- 0.009 RESID 228 (Y): -1.450 0.142 ----- ----- ----- 0.200 RESID 229 (Y): -0.082 0.123 ----- ----- ----- -0.729 RESID 230 (Q): 2.661 0.202 ----- ----- ----- 0.118 RESID 231 (R): 3.830 0.074 ----- ----- ----- 0.177 RESID 232 (G): 3.034 ----- ----- ----- ----- 0.686 RESID 233 (A): -4.556 -0.250 ----- ----- ----- -0.398 DATA CS_STAT_INFO N RMS: 3.114 ppm Count: 130 Average Difference: -0.454 +/- 3.092 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 146 Average Difference: 0.022 +/- 0.320 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: 0.546 ppm Count: 129 Average Difference: -0.232 +/- 0.496 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 111.829 -1.239 RESID 93 (G): H 8.400 8.400 8.665 -0.265 RESID 94 (L): N 121.810 121.810 119.409 2.401 RESID 94 (L): HA 4.340 4.340 4.887 -0.547 RESID 94 (L): H 8.090 8.090 7.745 0.345 RESID 95 (V): N 123.560 123.560 121.538 2.022 RESID 95 (V): HA 4.360 4.360 4.385 -0.025 RESID 95 (V): H 8.190 8.190 8.295 -0.105 RESID 96 (P): HA 4.380 4.380 4.675 -0.295 RESID 97 (R): N 122.050 122.050 122.440 -0.390 RESID 97 (R): HA 4.300 4.300 4.299 0.001 RESID 97 (R): H 8.480 8.480 8.410 0.070 RESID 98 (G): N 110.210 110.210 109.373 0.837 RESID 98 (G): H 8.460 8.460 7.895 0.565 RESID 99 (S): N 115.420 115.420 119.204 -3.784 RESID 99 (S): HA 4.410 4.410 4.075 0.335 RESID 99 (S): H 8.210 8.210 8.852 -0.642 RESID 100 (H): N 120.680 120.680 116.460 4.220 RESID 100 (H): HA 4.690 4.690 4.610 0.080 RESID 100 (H): H 8.590 8.590 8.564 0.026 RESID 101 (M): N 121.820 121.820 118.370 3.450 RESID 101 (M): HA 4.460 4.460 4.023 0.437 RESID 101 (M): H 8.360 8.360 7.023 1.337 RESID 102 (S): N 117.190 117.190 114.433 2.757 RESID 102 (S): HA 4.440 4.440 4.309 0.131 RESID 102 (S): H 8.400 8.400 7.705 0.695 RESID 103 (N): N 121.040 121.040 116.509 4.531 RESID 103 (N): HA 4.710 4.710 4.411 0.299 RESID 103 (N): H 8.460 8.460 7.923 0.537 RESID 104 (K): N 122.780 122.780 121.089 1.691 RESID 104 (K): HA 4.580 4.580 4.550 0.030 RESID 104 (K): H 8.260 8.260 8.123 0.137 RESID 105 (P): HA 4.440 4.440 4.652 -0.212 RESID 106 (S): N 117.000 117.000 113.556 3.444 RESID 106 (S): HA 4.420 4.420 4.702 -0.282 RESID 106 (S): H 8.460 8.460 8.443 0.017 RESID 107 (K): N 124.200 124.200 126.052 -1.852 RESID 107 (K): HA 4.600 4.600 4.609 -0.009 RESID 107 (K): H 8.340 8.340 8.320 0.020 RESID 108 (P): HA 4.410 4.410 4.392 0.018 RESID 109 (K): N 122.080 122.080 125.423 -3.343 RESID 109 (K): HA 4.330 4.330 4.220 0.110 RESID 109 (K): H 8.520 8.520 8.245 0.275 RESID 110 (T): N 115.310 115.310 116.019 -0.709 RESID 110 (T): HA 4.320 4.320 4.233 0.087 RESID 110 (T): H 8.140 8.140 8.214 -0.074 RESID 111 (N): N 121.370 121.370 124.603 -3.233 RESID 111 (N): HA 4.710 4.710 4.616 0.094 RESID 111 (N): H 8.540 8.540 8.725 -0.185 RESID 112 (M): N 121.230 121.230 119.333 1.897 RESID 112 (M): HA 4.430 4.430 4.220 0.210 RESID 112 (M): H 8.350 8.350 8.326 0.024 RESID 113 (K): N 122.470 122.470 118.405 4.065 RESID 113 (K): HA 4.240 4.240 4.044 0.196 RESID 113 (K): H 8.300 8.300 8.566 -0.266 RESID 114 (H): N 120.610 120.610 117.483 3.127 RESID 114 (H): HA 4.680 4.680 4.631 0.049 RESID 114 (H): H 8.500 8.500 7.862 0.638 RESID 115 (V): N 122.720 122.720 120.562 2.158 RESID 115 (V): HA 4.090 4.090 4.247 -0.157 RESID 115 (V): H 8.180 8.180 7.701 0.479 RESID 116 (A): N 128.260 128.260 127.181 1.079 RESID 116 (A): HA 4.290 4.290 4.596 -0.306 RESID 116 (A): H 8.460 8.460 8.078 0.382 RESID 117 (G): N 108.680 108.680 108.887 -0.207 RESID 117 (G): H 8.370 8.370 9.102 -0.732 RESID 118 (A): N 123.850 123.850 122.469 1.381 RESID 118 (A): HA 4.280 4.280 4.524 -0.244 RESID 118 (A): H 8.150 8.150 8.174 -0.024 RESID 119 (A): N 123.270 123.270 122.116 1.154 RESID 119 (A): HA 4.260 4.260 4.715 -0.455 RESID 119 (A): H 8.290 8.290 8.268 0.022 RESID 120 (A): N 123.360 123.360 122.915 0.445 RESID 120 (A): HA 4.260 4.260 4.604 -0.344 RESID 120 (A): H 8.210 8.210 8.315 -0.105 RESID 121 (A): N 123.300 123.300 124.247 -0.947 RESID 121 (A): HA 4.280 4.280 4.614 -0.334 RESID 121 (A): H 8.230 8.230 8.469 -0.239 RESID 122 (G): N 107.910 107.910 110.714 -2.804 RESID 122 (G): H 8.270 8.270 8.301 -0.031 RESID 123 (A): N 123.520 123.520 125.742 -2.222 RESID 123 (A): HA 4.340 4.340 4.248 0.092 RESID 123 (A): H 8.060 8.060 8.600 -0.540 RESID 124 (V): N 119.560 119.560 119.902 -0.342 RESID 124 (V): HA 4.110 4.110 3.746 0.364 RESID 124 (V): H 8.120 8.120 8.215 -0.095 RESID 125 (V): N 124.580 124.580 120.022 4.558 RESID 125 (V): HA 4.070 4.070 3.762 0.308 RESID 125 (V): H 8.260 8.260 7.678 0.582 RESID 126 (G): N 113.250 113.250 107.113 6.137 RESID 126 (G): H 8.550 8.550 8.164 0.386 RESID 127 (G): N 108.350 108.350 108.174 0.176 RESID 127 (G): H 8.260 8.260 7.612 0.648 RESID 128 (L): N 121.710 121.710 121.633 0.077 RESID 128 (L): HA 4.340 4.340 3.921 0.419 RESID 128 (L): H 8.190 8.190 8.657 -0.467 RESID 129 (G): N 109.720 109.720 106.107 3.613 RESID 129 (G): H 8.520 8.520 8.659 -0.139 RESID 130 (G): N 109.150 109.150 108.462 0.688 RESID 130 (G): H 8.360 8.360 7.859 0.501 RESID 131 (Y): N 117.850 117.850 118.521 -0.671 RESID 131 (Y): HA 4.420 4.420 4.633 -0.213 RESID 131 (Y): H 7.800 7.800 7.551 0.249 RESID 132 (M): N 121.240 121.240 122.730 -1.490 RESID 132 (M): HA 4.500 4.500 4.627 -0.127 RESID 132 (M): H 9.100 9.100 8.961 0.139 RESID 133 (L): N 121.250 121.250 117.102 4.148 RESID 133 (L): HA 4.510 4.510 4.254 0.256 RESID 133 (L): H 8.060 8.060 7.588 0.472 RESID 134 (G): N 114.950 114.950 107.001 7.949 RESID 134 (G): H 9.380 9.380 8.525 0.855 RESID 135 (S): N 113.120 113.120 115.269 -2.149 RESID 135 (S): HA 4.430 4.430 4.490 -0.060 RESID 135 (S): H 8.290 8.290 8.157 0.133 RESID 136 (V): N 121.990 121.990 126.943 -4.953 RESID 136 (V): HA 4.020 4.020 4.488 -0.468 RESID 136 (V): H 8.460 8.460 8.431 0.029 RESID 137 (M): N 126.190 126.190 120.157 6.033 RESID 137 (M): HA 4.760 4.760 4.724 0.036 RESID 137 (M): H 8.850 8.850 8.202 0.648 RESID 138 (S): N 116.250 116.250 115.552 0.698 RESID 138 (S): HA 4.310 4.310 4.477 -0.167 RESID 138 (S): H 8.400 8.400 8.082 0.318 RESID 139 (R): N 126.250 126.250 120.267 5.983 RESID 139 (R): HA 4.380 4.380 4.246 0.134 RESID 139 (R): H 8.620 8.620 8.428 0.192 RESID 140 (P): HA 4.360 4.360 4.667 -0.307 RESID 141 (L): N 125.260 125.260 124.327 0.933 RESID 141 (L): HA 4.560 4.560 4.224 0.336 RESID 141 (L): H 8.690 8.690 8.208 0.482 RESID 142 (I): N 122.170 122.170 117.450 4.720 RESID 142 (I): HA 3.920 3.920 3.645 0.275 RESID 142 (I): H 6.950 6.950 7.399 -0.449 RESID 143 (H): N 121.910 121.910 116.302 5.608 RESID 143 (H): HA 4.920 4.920 4.210 0.710 RESID 143 (H): H 8.310 8.310 8.366 -0.056 RESID 144 (F): N 125.270 125.270 118.567 6.703 RESID 144 (F): HA 4.210 4.210 4.202 0.008 RESID 144 (F): H 10.300 10.300 8.119 2.181 RESID 145 (G): N 108.720 108.720 104.474 4.246 RESID 145 (G): H 9.020 9.020 8.265 0.755 RESID 146 (N): N 114.380 114.380 118.637 -4.257 RESID 146 (N): HA 4.850 4.850 5.015 -0.165 RESID 146 (N): H 7.260 7.260 7.840 -0.580 RESID 147 (D): N 123.380 123.380 121.900 1.480 RESID 147 (D): HA 4.420 4.420 4.614 -0.194 RESID 147 (D): H 8.960 8.960 8.734 0.226 RESID 148 (Y): N 120.140 120.140 120.935 -0.795 RESID 148 (Y): HA 4.200 4.200 4.327 -0.127 RESID 148 (Y): H 8.370 8.370 8.175 0.195 RESID 149 (E): N 119.660 119.660 118.016 1.644 RESID 149 (E): HA 3.520 3.520 2.875 0.645 RESID 149 (E): H 8.320 8.320 8.400 -0.080 RESID 150 (D): N 118.310 118.310 119.596 -1.286 RESID 150 (D): HA 4.670 4.670 4.724 -0.054 RESID 150 (D): H 7.970 7.970 7.596 0.374 RESID 151 (R): N 120.130 120.130 120.732 -0.602 RESID 151 (R): HA 3.990 3.990 4.203 -0.213 RESID 151 (R): H 8.080 8.080 8.015 0.065 RESID 152 (Y): N 121.200 121.200 119.557 1.643 RESID 152 (Y): HA 3.830 3.830 4.232 -0.402 RESID 152 (Y): H 8.460 8.460 8.382 0.078 RESID 153 (Y): N 119.240 119.240 121.138 -1.898 RESID 153 (Y): HA 4.280 4.280 4.182 0.098 RESID 153 (Y): H 8.830 8.830 8.432 0.398 RESID 154 (R): N 116.810 116.810 117.942 -1.132 RESID 154 (R): HA 3.670 3.670 3.615 0.055 RESID 154 (R): H 7.620 7.620 7.566 0.054 RESID 155 (E): N 115.700 115.700 118.595 -2.895 RESID 155 (E): HA 4.080 4.080 4.048 0.032 RESID 155 (E): H 7.980 7.980 7.573 0.407 RESID 156 (N): N 115.130 115.130 117.268 -2.138 RESID 156 (N): HA 4.590 4.590 4.298 0.292 RESID 156 (N): H 7.560 7.560 8.046 -0.486 RESID 157 (M): N 120.070 120.070 117.791 2.279 RESID 157 (M): HA 3.650 3.650 4.146 -0.496 RESID 157 (M): H 7.570 7.570 6.767 0.803 RESID 158 (Y): N 114.540 114.540 113.877 0.663 RESID 158 (Y): HA 4.200 4.200 4.542 -0.342 RESID 158 (Y): H 7.560 7.560 6.833 0.727 RESID 159 (R): N 118.870 118.870 118.127 0.743 RESID 159 (R): HA 4.060 4.060 4.098 -0.038 RESID 159 (R): H 7.550 7.550 7.699 -0.149 RESID 160 (Y): N 120.320 120.320 112.393 7.927 RESID 160 (Y): HA 4.950 4.950 4.710 0.240 RESID 160 (Y): H 7.450 7.450 7.093 0.357 RESID 161 (P): HA 4.400 4.400 4.573 -0.173 RESID 162 (N): N 115.510 115.510 116.879 -1.369 RESID 162 (N): HA 4.640 4.640 4.787 -0.147 RESID 162 (N): H 8.540 8.540 8.777 -0.237 RESID 163 (Q): N 112.990 112.990 117.335 -4.345 RESID 163 (Q): HA 4.510 4.510 4.504 0.006 RESID 163 (Q): H 7.300 7.300 7.556 -0.256 RESID 164 (V): N 112.650 112.650 121.217 -8.567 RESID 164 (V): HA 4.910 4.910 4.113 0.797 RESID 164 (V): H 8.590 8.590 8.114 0.476 RESID 165 (Y): N 121.200 121.200 126.406 -5.206 RESID 165 (Y): HA 5.560 5.560 4.418 1.142 RESID 165 (Y): H 8.440 8.440 8.098 0.342 RESID 166 (Y): N 111.090 111.090 121.005 -9.915 RESID 166 (Y): HA 4.800 4.800 4.790 0.010 RESID 166 (Y): H 8.580 8.580 8.502 0.078 RESID 168 (P): HA 4.580 4.580 4.480 0.100 RESID 169 (V): N 119.110 119.110 119.550 -0.440 RESID 169 (V): HA 4.230 4.230 3.931 0.299 RESID 169 (V): H 8.580 8.580 8.119 0.461 RESID 171 (Q): N 120.290 120.290 119.034 1.256 RESID 171 (Q): HA 4.420 4.420 4.350 0.070 RESID 171 (Q): H 7.940 7.940 8.737 -0.797 RESID 174 (N): N 113.430 113.430 124.377 -10.947 RESID 175 (Q): N 119.880 119.880 126.069 -6.189 RESID 175 (Q): H 8.620 8.620 8.725 -0.105 RESID 176 (N): N 117.320 117.320 118.324 -1.004 RESID 176 (N): HA 4.210 4.210 4.436 -0.226 RESID 176 (N): H 8.410 8.410 7.965 0.445 RESID 177 (N): N 118.520 118.520 116.304 2.216 RESID 177 (N): HA 4.560 4.560 4.510 0.050 RESID 177 (N): H 8.580 8.580 8.153 0.427 RESID 179 (V): N 120.290 120.290 115.056 5.234 RESID 179 (V): HA 3.440 3.440 3.643 -0.203 RESID 179 (V): H 8.900 8.900 7.734 1.166 RESID 180 (H): N 116.690 116.690 119.858 -3.168 RESID 180 (H): HA 4.320 4.320 4.097 0.223 RESID 180 (H): H 8.380 8.380 7.602 0.778 RESID 181 (D): N 118.460 118.460 118.670 -0.210 RESID 181 (D): HA 4.550 4.550 4.468 0.082 RESID 181 (D): H 7.480 7.480 8.093 -0.613 RESID 182 (C): N 119.160 119.160 120.182 -1.022 RESID 182 (C): HA 4.690 4.690 4.417 0.273 RESID 182 (C): H 8.070 8.070 7.910 0.160 RESID 183 (V): N 124.520 124.520 120.349 4.171 RESID 183 (V): HA 3.660 3.660 3.825 -0.165 RESID 183 (V): H 9.200 9.200 8.277 0.923 RESID 184 (N): N 116.560 116.560 120.150 -3.590 RESID 184 (N): HA 4.300 4.300 4.450 -0.150 RESID 184 (N): H 7.650 7.650 7.509 0.141 RESID 185 (I): N 117.930 117.930 119.053 -1.123 RESID 185 (I): HA 3.760 3.760 3.798 -0.038 RESID 185 (I): H 8.600 8.600 8.640 -0.040 RESID 186 (T): N 118.220 118.220 115.295 2.925 RESID 186 (T): HA 4.070 4.070 4.009 0.061 RESID 186 (T): H 8.150 8.150 7.543 0.607 RESID 187 (V): N 120.970 120.970 121.883 -0.913 RESID 187 (V): HA 3.590 3.590 3.550 0.040 RESID 187 (V): H 8.780 8.780 7.602 1.178 RESID 188 (K): N 121.550 121.550 118.625 2.925 RESID 188 (K): HA 4.040 4.040 3.907 0.133 RESID 188 (K): H 7.870 7.870 8.022 -0.152 RESID 189 (Q): N 117.000 117.000 117.863 -0.863 RESID 189 (Q): HA 4.040 4.040 4.131 -0.091 RESID 189 (Q): H 8.520 8.520 7.948 0.572 RESID 190 (H): N 118.710 118.710 120.704 -1.994 RESID 190 (H): HA 4.580 4.580 4.360 0.220 RESID 190 (H): H 8.310 8.310 8.441 -0.131 RESID 191 (T): N 113.400 113.400 113.675 -0.275 RESID 191 (T): HA 4.080 4.080 4.045 0.035 RESID 191 (T): H 8.250 8.250 8.040 0.210 RESID 192 (V): N 122.660 122.660 119.766 2.894 RESID 192 (V): HA 3.940 3.940 3.845 0.095 RESID 192 (V): H 8.060 8.060 7.544 0.516 RESID 193 (T): N 115.560 115.560 112.667 2.893 RESID 193 (T): HA 4.130 4.130 4.119 0.011 RESID 193 (T): H 8.190 8.190 8.595 -0.405 RESID 194 (T): N 115.140 115.140 116.462 -1.322 RESID 194 (T): HA 4.080 4.080 4.652 -0.572 RESID 194 (T): H 7.970 7.970 8.002 -0.032 RESID 195 (T): N 117.160 117.160 116.953 0.207 RESID 195 (T): HA 4.370 4.370 4.242 0.128 RESID 195 (T): H 8.170 8.170 7.652 0.518 RESID 196 (T): N 116.530 116.530 114.468 2.062 RESID 196 (T): HA 4.180 4.180 4.123 0.057 RESID 196 (T): H 7.940 7.940 8.114 -0.174 RESID 197 (K): N 120.250 120.250 118.256 1.994 RESID 197 (K): HA 4.360 4.360 4.416 -0.056 RESID 197 (K): H 7.620 7.620 7.725 -0.105 RESID 198 (G): N 108.170 108.170 109.335 -1.165 RESID 198 (G): H 7.980 7.980 8.358 -0.378 RESID 199 (E): N 120.080 120.080 117.822 2.258 RESID 199 (E): HA 4.270 4.270 4.151 0.119 RESID 199 (E): H 7.580 7.580 8.143 -0.563 RESID 200 (N): N 119.220 119.220 119.567 -0.347 RESID 200 (N): HA 4.700 4.700 4.555 0.145 RESID 200 (N): H 8.460 8.460 7.989 0.471 RESID 201 (F): N 121.600 121.600 118.523 3.077 RESID 201 (F): HA 5.230 5.230 4.474 0.756 RESID 201 (F): H 8.620 8.620 7.443 1.177 RESID 202 (T): N 115.650 115.650 113.570 2.080 RESID 202 (T): HA 4.620 4.620 4.565 0.055 RESID 202 (T): H 9.630 9.630 8.491 1.139 RESID 203 (E): N 119.650 119.650 119.406 0.244 RESID 203 (E): HA 4.030 4.030 4.154 -0.124 RESID 203 (E): H 9.090 9.090 8.925 0.165 RESID 204 (T): N 116.320 116.320 114.557 1.763 RESID 204 (T): HA 3.780 3.780 4.149 -0.369 RESID 204 (T): H 7.910 7.910 7.821 0.089 RESID 205 (D): N 119.310 119.310 121.811 -2.501 RESID 205 (D): HA 4.510 4.510 4.552 -0.042 RESID 205 (D): H 7.480 7.480 7.699 -0.219 RESID 206 (I): N 118.740 118.740 119.364 -0.624 RESID 206 (I): HA 3.410 3.410 3.565 -0.155 RESID 206 (I): H 8.060 8.060 7.509 0.551 RESID 207 (K): N 119.370 119.370 119.410 -0.040 RESID 207 (K): HA 4.030 4.030 3.992 0.038 RESID 207 (K): H 7.770 7.770 7.812 -0.042 RESID 208 (I): N 119.650 119.650 119.345 0.305 RESID 208 (I): HA 3.600 3.600 3.908 -0.308 RESID 208 (I): H 7.980 7.980 7.184 0.796 RESID 209 (M): N 119.140 119.140 121.294 -2.154 RESID 209 (M): HA 3.440 3.440 3.510 -0.070 RESID 209 (M): H 8.790 8.790 8.189 0.601 RESID 210 (E): N 117.300 117.300 117.261 0.039 RESID 210 (E): HA 3.610 3.610 3.875 -0.265 RESID 210 (E): H 8.570 8.570 8.208 0.362 RESID 211 (R): N 117.920 117.920 118.716 -0.796 RESID 211 (R): HA 4.160 4.160 4.097 0.063 RESID 211 (R): H 7.190 7.190 7.389 -0.199 RESID 212 (V): N 120.210 120.210 118.230 1.980 RESID 212 (V): HA 3.470 3.470 3.607 -0.137 RESID 212 (V): H 8.290 8.290 8.364 -0.074 RESID 213 (V): N 119.480 119.480 121.198 -1.718 RESID 213 (V): HA 3.630 3.630 3.636 -0.006 RESID 213 (V): H 9.100 9.100 8.296 0.804 RESID 214 (E): N 121.370 121.370 119.569 1.801 RESID 214 (E): HA 3.540 3.540 3.912 -0.372 RESID 214 (E): H 8.080 8.080 7.860 0.220 RESID 215 (Q): N 114.730 114.730 117.051 -2.321 RESID 215 (Q): HA 3.940 3.940 4.086 -0.146 RESID 215 (Q): H 7.100 7.100 7.690 -0.590 RESID 216 (M): N 119.520 119.520 119.023 0.497 RESID 216 (M): HA 4.110 4.110 4.193 -0.083 RESID 216 (M): H 7.940 7.940 8.031 -0.091 RESID 217 (C): N 119.170 119.170 118.310 0.860 RESID 217 (C): HA 4.360 4.360 4.391 -0.031 RESID 217 (C): H 9.290 9.290 7.865 1.425 RESID 218 (I): N 123.870 123.870 120.466 3.404 RESID 218 (I): HA 3.490 3.490 3.904 -0.414 RESID 218 (I): H 8.310 8.310 8.055 0.255 RESID 219 (T): N 118.570 118.570 114.600 3.970 RESID 219 (T): HA 3.890 3.890 4.031 -0.141 RESID 219 (T): H 8.070 8.070 7.781 0.289 RESID 220 (Q): N 122.480 122.480 121.316 1.164 RESID 220 (Q): HA 3.620 3.620 4.104 -0.484 RESID 220 (Q): H 8.780 8.780 7.849 0.931 RESID 221 (Y): N 120.580 120.580 121.499 -0.919 RESID 221 (Y): HA 2.880 2.880 4.216 -1.336 RESID 221 (Y): H 8.600 8.600 7.794 0.806 RESID 222 (Q): N 119.960 119.960 116.616 3.344 RESID 222 (Q): HA 3.710 3.710 3.541 0.169 RESID 222 (Q): H 8.210 8.210 7.724 0.486 RESID 223 (R): N 119.030 119.030 120.566 -1.536 RESID 223 (R): HA 3.950 3.950 3.895 0.055 RESID 223 (R): H 8.030 8.030 7.625 0.405 RESID 224 (E): N 117.750 117.750 118.848 -1.098 RESID 224 (E): HA 4.010 4.010 4.002 0.008 RESID 224 (E): H 8.300 8.300 7.810 0.490 RESID 225 (S): N 115.030 115.030 116.817 -1.787 RESID 225 (S): HA 3.950 3.950 3.892 0.058 RESID 225 (S): H 8.310 8.310 8.479 -0.169 RESID 226 (Q): N 120.360 120.360 121.180 -0.820 RESID 226 (Q): HA 4.130 4.130 4.139 -0.009 RESID 226 (Q): H 7.620 7.620 7.786 -0.166 RESID 227 (A): N 121.010 121.010 121.799 -0.789 RESID 227 (A): HA 4.140 4.140 4.135 0.005 RESID 227 (A): H 7.590 7.590 7.654 -0.064 RESID 228 (Y): N 118.650 118.650 120.249 -1.599 RESID 228 (Y): HA 4.210 4.210 4.020 0.190 RESID 228 (Y): H 7.910 7.910 7.742 0.168 RESID 229 (Y): N 118.580 118.580 117.833 0.747 RESID 229 (Y): HA 4.340 4.340 4.076 0.264 RESID 229 (Y): H 7.860 7.860 8.930 -1.070 RESID 230 (Q): N 119.830 119.830 116.704 3.126 RESID 230 (Q): HA 4.210 4.210 4.077 0.133 RESID 230 (Q): H 7.910 7.910 7.694 0.216 RESID 231 (R): N 120.880 120.880 119.449 1.431 RESID 231 (R): HA 4.240 4.240 4.144 0.096 RESID 231 (R): H 7.970 7.970 7.856 0.114 RESID 232 (G): N 109.490 109.490 106.480 3.010 RESID 232 (G): H 8.240 8.240 7.833 0.407 RESID 233 (A): N 124.110 124.110 122.661 1.449 RESID 233 (A): HA 4.340 4.340 4.270 0.070 RESID 233 (A): H 8.070 8.070 7.379 0.691 N HA C CA CB H RESID 94 (L): 2.401 -0.547 ----- ----- ----- 0.345 RESID 95 (V): 2.022 -0.025 ----- ----- ----- -0.105 RESID 96 (P): ----- -0.295 ----- ----- ----- ----- RESID 97 (R): -0.390 0.001 ----- ----- ----- 0.070 RESID 98 (G): 0.837 ----- ----- ----- ----- 0.565 RESID 99 (S): -3.784 0.335 ----- ----- ----- -0.642 RESID 100 (H): 4.220 0.080 ----- ----- ----- 0.026 RESID 101 (M): 3.450 0.437 ----- ----- ----- 1.337 RESID 102 (S): 2.757 0.131 ----- ----- ----- 0.695 RESID 103 (N): 4.531 0.299 ----- ----- ----- 0.537 RESID 104 (K): 1.691 0.030 ----- ----- ----- 0.137 RESID 105 (P): ----- -0.212 ----- ----- ----- ----- RESID 106 (S): 3.444 -0.282 ----- ----- ----- 0.017 RESID 107 (K): -1.852 -0.009 ----- ----- ----- 0.020 RESID 108 (P): ----- 0.018 ----- ----- ----- ----- RESID 109 (K): -3.343 0.110 ----- ----- ----- 0.275 RESID 110 (T): -0.709 0.087 ----- ----- ----- -0.074 RESID 111 (N): -3.233 0.094 ----- ----- ----- -0.185 RESID 112 (M): 1.897 0.210 ----- ----- ----- 0.024 RESID 113 (K): 4.065 0.196 ----- ----- ----- -0.266 RESID 114 (H): 3.127 0.049 ----- ----- ----- 0.638 RESID 115 (V): 2.158 -0.157 ----- ----- ----- 0.479 RESID 116 (A): 1.079 -0.306 ----- ----- ----- 0.382 RESID 117 (G): -0.207 ----- ----- ----- ----- -0.732 RESID 118 (A): 1.381 -0.244 ----- ----- ----- -0.024 RESID 119 (A): 1.154 -0.455 ----- ----- ----- 0.022 RESID 120 (A): 0.445 -0.344 ----- ----- ----- -0.105 RESID 121 (A): -0.947 -0.334 ----- ----- ----- -0.239 RESID 122 (G): -2.804 ----- ----- ----- ----- -0.031 RESID 123 (A): -2.222 0.092 ----- ----- ----- -0.540 RESID 124 (V): -0.342 0.364 ----- ----- ----- -0.095 RESID 125 (V): 4.558 0.308 ----- ----- ----- 0.582 RESID 126 (G): 6.137 ----- ----- ----- ----- 0.386 RESID 127 (G): 0.176 ----- ----- ----- ----- 0.648 RESID 128 (L): 0.077 0.419 ----- ----- ----- -0.467 RESID 129 (G): 3.613 ----- ----- ----- ----- -0.139 RESID 130 (G): 0.688 ----- ----- ----- ----- 0.501 RESID 131 (Y): -0.671 -0.213 ----- ----- ----- 0.249 RESID 132 (M): -1.490 -0.127 ----- ----- ----- 0.139 RESID 133 (L): 4.148 0.256 ----- ----- ----- 0.472 RESID 134 (G): 7.949 ----- ----- ----- ----- 0.855 RESID 135 (S): -2.149 -0.060 ----- ----- ----- 0.133 RESID 136 (V): -4.953 -0.468 ----- ----- ----- 0.029 RESID 137 (M): 6.033 0.036 ----- ----- ----- 0.648 RESID 138 (S): 0.698 -0.167 ----- ----- ----- 0.318 RESID 139 (R): 5.983 0.134 ----- ----- ----- 0.192 RESID 140 (P): ----- -0.307 ----- ----- ----- ----- RESID 141 (L): 0.933 0.336 ----- ----- ----- 0.482 RESID 142 (I): 4.720 0.275 ----- ----- ----- -0.449 RESID 143 (H): 5.608 0.710 ----- ----- ----- -0.056 RESID 144 (F): 6.703 0.008 ----- ----- ----- 2.181 RESID 145 (G): 4.246 ----- ----- ----- ----- 0.755 RESID 146 (N): -4.257 -0.165 ----- ----- ----- -0.580 RESID 147 (D): 1.480 -0.194 ----- ----- ----- 0.226 RESID 148 (Y): -0.795 -0.127 ----- ----- ----- 0.195 RESID 149 (E): 1.644 0.645 ----- ----- ----- -0.080 RESID 150 (D): -1.286 -0.054 ----- ----- ----- 0.374 RESID 151 (R): -0.602 -0.213 ----- ----- ----- 0.065 RESID 152 (Y): 1.643 -0.402 ----- ----- ----- 0.078 RESID 153 (Y): -1.898 0.098 ----- ----- ----- 0.398 RESID 154 (R): -1.132 0.055 ----- ----- ----- 0.054 RESID 155 (E): -2.895 0.032 ----- ----- ----- 0.407 RESID 156 (N): -2.138 0.292 ----- ----- ----- -0.486 RESID 157 (M): 2.279 -0.496 ----- ----- ----- 0.803 RESID 158 (Y): 0.663 -0.342 ----- ----- ----- 0.727 RESID 159 (R): 0.743 -0.038 ----- ----- ----- -0.149 RESID 160 (Y): 7.927 0.240 ----- ----- ----- 0.357 RESID 161 (P): ----- -0.173 ----- ----- ----- ----- RESID 162 (N): -1.369 -0.147 ----- ----- ----- -0.237 RESID 163 (Q): -4.345 0.006 ----- ----- ----- -0.256 RESID 164 (V): -8.567 0.797 ----- ----- ----- 0.476 RESID 165 (Y): -5.206 1.142 ----- ----- ----- 0.342 RESID 166 (Y): -9.915 0.010 ----- ----- ----- 0.078 RESID 168 (P): ----- 0.100 ----- ----- ----- ----- RESID 169 (V): -0.440 0.299 ----- ----- ----- 0.461 RESID 171 (Q): 1.256 0.070 ----- ----- ----- -0.797 RESID 174 (N): -10.947 ----- ----- ----- ----- ----- RESID 175 (Q): -6.189 ----- ----- ----- ----- -0.105 RESID 176 (N): -1.004 -0.226 ----- ----- ----- 0.445 RESID 177 (N): 2.216 0.050 ----- ----- ----- 0.427 RESID 179 (V): 5.234 -0.203 ----- ----- ----- 1.166 RESID 180 (H): -3.168 0.223 ----- ----- ----- 0.778 RESID 181 (D): -0.210 0.082 ----- ----- ----- -0.613 RESID 182 (C): -1.022 0.273 ----- ----- ----- 0.160 RESID 183 (V): 4.171 -0.165 ----- ----- ----- 0.923 RESID 184 (N): -3.590 -0.150 ----- ----- ----- 0.141 RESID 185 (I): -1.123 -0.038 ----- ----- ----- -0.040 RESID 186 (T): 2.925 0.061 ----- ----- ----- 0.607 RESID 187 (V): -0.913 0.040 ----- ----- ----- 1.178 RESID 188 (K): 2.925 0.133 ----- ----- ----- -0.152 RESID 189 (Q): -0.863 -0.091 ----- ----- ----- 0.572 RESID 190 (H): -1.994 0.220 ----- ----- ----- -0.131 RESID 191 (T): -0.275 0.035 ----- ----- ----- 0.210 RESID 192 (V): 2.894 0.095 ----- ----- ----- 0.516 RESID 193 (T): 2.893 0.011 ----- ----- ----- -0.405 RESID 194 (T): -1.322 -0.572 ----- ----- ----- -0.032 RESID 195 (T): 0.207 0.128 ----- ----- ----- 0.518 RESID 196 (T): 2.062 0.057 ----- ----- ----- -0.174 RESID 197 (K): 1.994 -0.056 ----- ----- ----- -0.105 RESID 198 (G): -1.165 ----- ----- ----- ----- -0.378 RESID 199 (E): 2.258 0.119 ----- ----- ----- -0.563 RESID 200 (N): -0.347 0.145 ----- ----- ----- 0.471 RESID 201 (F): 3.077 0.756 ----- ----- ----- 1.177 RESID 202 (T): 2.080 0.055 ----- ----- ----- 1.139 RESID 203 (E): 0.244 -0.124 ----- ----- ----- 0.165 RESID 204 (T): 1.763 -0.369 ----- ----- ----- 0.089 RESID 205 (D): -2.501 -0.042 ----- ----- ----- -0.219 RESID 206 (I): -0.624 -0.155 ----- ----- ----- 0.551 RESID 207 (K): -0.040 0.038 ----- ----- ----- -0.042 RESID 208 (I): 0.305 -0.308 ----- ----- ----- 0.796 RESID 209 (M): -2.154 -0.070 ----- ----- ----- 0.601 RESID 210 (E): 0.039 -0.265 ----- ----- ----- 0.362 RESID 211 (R): -0.796 0.063 ----- ----- ----- -0.199 RESID 212 (V): 1.980 -0.137 ----- ----- ----- -0.074 RESID 213 (V): -1.718 -0.006 ----- ----- ----- 0.804 RESID 214 (E): 1.801 -0.372 ----- ----- ----- 0.220 RESID 215 (Q): -2.321 -0.146 ----- ----- ----- -0.590 RESID 216 (M): 0.497 -0.083 ----- ----- ----- -0.091 RESID 217 (C): 0.860 -0.031 ----- ----- ----- 1.425 RESID 218 (I): 3.404 -0.414 ----- ----- ----- 0.255 RESID 219 (T): 3.970 -0.141 ----- ----- ----- 0.289 RESID 220 (Q): 1.164 -0.484 ----- ----- ----- 0.931 RESID 221 (Y): -0.919 -1.336 ----- ----- ----- 0.806 RESID 222 (Q): 3.344 0.169 ----- ----- ----- 0.486 RESID 223 (R): -1.536 0.055 ----- ----- ----- 0.405 RESID 224 (E): -1.098 0.008 ----- ----- ----- 0.490 RESID 225 (S): -1.787 0.058 ----- ----- ----- -0.169 RESID 226 (Q): -0.820 -0.009 ----- ----- ----- -0.166 RESID 227 (A): -0.789 0.005 ----- ----- ----- -0.064 RESID 228 (Y): -1.599 0.190 ----- ----- ----- 0.168 RESID 229 (Y): 0.747 0.264 ----- ----- ----- -1.070 RESID 230 (Q): 3.126 0.133 ----- ----- ----- 0.216 RESID 231 (R): 1.431 0.096 ----- ----- ----- 0.114 RESID 232 (G): 3.010 ----- ----- ----- ----- 0.407 RESID 233 (A): 1.449 0.070 ----- ----- ----- 0.691 DATA CS_STAT_INFO N RMS: 3.161 ppm Count: 130 Average Difference: -0.436 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 146 Average Difference: -0.011 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 129 Average Difference: -0.213 +/- 0.491 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 111.665 -1.075 RESID 93 (G): H 8.400 8.400 8.632 -0.232 RESID 94 (L): N 121.810 121.810 119.735 2.075 RESID 94 (L): HA 4.340 4.340 5.190 -0.850 RESID 94 (L): H 8.090 8.090 8.558 -0.468 RESID 95 (V): N 123.560 123.560 121.957 1.603 RESID 95 (V): HA 4.360 4.360 4.510 -0.150 RESID 95 (V): H 8.190 8.190 8.254 -0.064 RESID 96 (P): HA 4.380 4.380 4.585 -0.205 RESID 97 (R): N 122.050 122.050 122.328 -0.278 RESID 97 (R): HA 4.300 4.300 4.455 -0.155 RESID 97 (R): H 8.480 8.480 8.488 -0.008 RESID 98 (G): N 110.210 110.210 110.563 -0.353 RESID 98 (G): H 8.460 8.460 8.352 0.108 RESID 99 (S): N 115.420 115.420 115.698 -0.278 RESID 99 (S): HA 4.410 4.410 4.331 0.079 RESID 99 (S): H 8.210 8.210 8.347 -0.137 RESID 100 (H): N 120.680 120.680 117.282 3.398 RESID 100 (H): HA 4.690 4.690 4.613 0.077 RESID 100 (H): H 8.590 8.590 8.123 0.467 RESID 101 (M): N 121.820 121.820 121.509 0.311 RESID 101 (M): HA 4.460 4.460 4.220 0.240 RESID 101 (M): H 8.360 8.360 7.853 0.507 RESID 102 (S): N 117.190 117.190 113.211 3.979 RESID 102 (S): HA 4.440 4.440 4.224 0.216 RESID 102 (S): H 8.400 8.400 7.888 0.512 RESID 103 (N): N 121.040 121.040 119.690 1.350 RESID 103 (N): HA 4.710 4.710 4.430 0.280 RESID 103 (N): H 8.460 8.460 7.963 0.497 RESID 104 (K): N 122.780 122.780 119.829 2.951 RESID 104 (K): HA 4.580 4.580 4.271 0.309 RESID 104 (K): H 8.260 8.260 7.628 0.632 RESID 105 (P): HA 4.440 4.440 4.452 -0.011 RESID 106 (S): N 117.000 117.000 118.021 -1.021 RESID 106 (S): HA 4.420 4.420 4.598 -0.178 RESID 106 (S): H 8.460 8.460 8.435 0.025 RESID 107 (K): N 124.200 124.200 125.337 -1.137 RESID 107 (K): HA 4.600 4.600 4.701 -0.101 RESID 107 (K): H 8.340 8.340 8.593 -0.253 RESID 108 (P): HA 4.410 4.410 4.397 0.013 RESID 109 (K): N 122.080 122.080 125.305 -3.225 RESID 109 (K): HA 4.330 4.330 4.653 -0.323 RESID 109 (K): H 8.520 8.520 7.961 0.559 RESID 110 (T): N 115.310 115.310 118.625 -3.315 RESID 110 (T): HA 4.320 4.320 4.667 -0.347 RESID 110 (T): H 8.140 8.140 8.569 -0.429 RESID 111 (N): N 121.370 121.370 119.845 1.525 RESID 111 (N): HA 4.710 4.710 4.770 -0.060 RESID 111 (N): H 8.540 8.540 8.283 0.257 RESID 112 (M): N 121.230 121.230 119.133 2.097 RESID 112 (M): HA 4.430 4.430 4.249 0.181 RESID 112 (M): H 8.350 8.350 7.965 0.385 RESID 113 (K): N 122.470 122.470 118.195 4.275 RESID 113 (K): HA 4.240 4.240 4.130 0.110 RESID 113 (K): H 8.300 8.300 8.519 -0.219 RESID 114 (H): N 120.610 120.610 118.317 2.293 RESID 114 (H): HA 4.680 4.680 4.652 0.028 RESID 114 (H): H 8.500 8.500 8.024 0.476 RESID 115 (V): N 122.720 122.720 119.078 3.642 RESID 115 (V): HA 4.090 4.090 3.946 0.144 RESID 115 (V): H 8.180 8.180 7.526 0.654 RESID 116 (A): N 128.260 128.260 124.399 3.861 RESID 116 (A): HA 4.290 4.290 5.028 -0.738 RESID 116 (A): H 8.460 8.460 9.027 -0.567 RESID 117 (G): N 108.680 108.680 108.604 0.076 RESID 117 (G): H 8.370 8.370 9.946 -1.576 RESID 118 (A): N 123.850 123.850 123.397 0.453 RESID 118 (A): HA 4.280 4.280 5.391 -1.111 RESID 118 (A): H 8.150 8.150 10.467 -2.317 RESID 119 (A): N 123.270 123.270 123.105 0.165 RESID 119 (A): HA 4.260 4.260 5.362 -1.102 RESID 119 (A): H 8.290 8.290 10.713 -2.423 RESID 120 (A): N 123.360 123.360 123.327 0.033 RESID 120 (A): HA 4.260 4.260 5.353 -1.093 RESID 120 (A): H 8.210 8.210 10.732 -2.522 RESID 121 (A): N 123.300 123.300 122.456 0.844 RESID 121 (A): HA 4.280 4.280 5.185 -0.905 RESID 121 (A): H 8.230 8.230 10.419 -2.189 RESID 122 (G): N 107.910 107.910 107.371 0.539 RESID 122 (G): H 8.270 8.270 8.382 -0.112 RESID 123 (A): N 123.520 123.520 123.720 -0.200 RESID 123 (A): HA 4.340 4.340 4.275 0.065 RESID 123 (A): H 8.060 8.060 8.308 -0.248 RESID 124 (V): N 119.560 119.560 120.138 -0.578 RESID 124 (V): HA 4.110 4.110 3.640 0.470 RESID 124 (V): H 8.120 8.120 8.066 0.054 RESID 125 (V): N 124.580 124.580 119.314 5.266 RESID 125 (V): HA 4.070 4.070 3.736 0.334 RESID 125 (V): H 8.260 8.260 8.228 0.032 RESID 126 (G): N 113.250 113.250 107.708 5.542 RESID 126 (G): H 8.550 8.550 7.951 0.599 RESID 127 (G): N 108.350 108.350 106.827 1.523 RESID 127 (G): H 8.260 8.260 7.893 0.367 RESID 128 (L): N 121.710 121.710 122.188 -0.478 RESID 128 (L): HA 4.340 4.340 4.701 -0.361 RESID 128 (L): H 8.190 8.190 7.693 0.497 RESID 129 (G): N 109.720 109.720 109.228 0.492 RESID 129 (G): H 8.520 8.520 8.121 0.399 RESID 130 (G): N 109.150 109.150 107.450 1.700 RESID 130 (G): H 8.360 8.360 8.447 -0.087 RESID 131 (Y): N 117.850 117.850 118.410 -0.560 RESID 131 (Y): HA 4.420 4.420 4.615 -0.195 RESID 131 (Y): H 7.800 7.800 8.001 -0.201 RESID 132 (M): N 121.240 121.240 122.837 -1.597 RESID 132 (M): HA 4.500 4.500 4.602 -0.102 RESID 132 (M): H 9.100 9.100 8.980 0.120 RESID 133 (L): N 121.250 121.250 121.360 -0.110 RESID 133 (L): HA 4.510 4.510 4.645 -0.135 RESID 133 (L): H 8.060 8.060 7.554 0.506 RESID 134 (G): N 114.950 114.950 112.677 2.273 RESID 134 (G): H 9.380 9.380 8.523 0.857 RESID 135 (S): N 113.120 113.120 112.234 0.886 RESID 135 (S): HA 4.430 4.430 4.515 -0.085 RESID 135 (S): H 8.290 8.290 8.055 0.235 RESID 136 (V): N 121.990 121.990 119.792 2.198 RESID 136 (V): HA 4.020 4.020 4.469 -0.449 RESID 136 (V): H 8.460 8.460 8.055 0.405 RESID 137 (M): N 126.190 126.190 119.884 6.306 RESID 137 (M): HA 4.760 4.760 4.666 0.094 RESID 137 (M): H 8.850 8.850 8.402 0.448 RESID 138 (S): N 116.250 116.250 114.140 2.110 RESID 138 (S): HA 4.310 4.310 4.579 -0.269 RESID 138 (S): H 8.400 8.400 7.875 0.525 RESID 139 (R): N 126.250 126.250 120.442 5.808 RESID 139 (R): HA 4.380 4.380 4.204 0.176 RESID 139 (R): H 8.620 8.620 8.342 0.278 RESID 140 (P): HA 4.360 4.360 4.510 -0.150 RESID 141 (L): N 125.260 125.260 125.177 0.083 RESID 141 (L): HA 4.560 4.560 4.154 0.406 RESID 141 (L): H 8.690 8.690 8.207 0.483 RESID 142 (I): N 122.170 122.170 114.497 7.673 RESID 142 (I): HA 3.920 3.920 3.892 0.028 RESID 142 (I): H 6.950 6.950 7.768 -0.818 RESID 143 (H): N 121.910 121.910 116.480 5.430 RESID 143 (H): HA 4.920 4.920 4.198 0.722 RESID 143 (H): H 8.310 8.310 8.375 -0.065 RESID 144 (F): N 125.270 125.270 119.178 6.092 RESID 144 (F): HA 4.210 4.210 4.231 -0.022 RESID 144 (F): H 10.300 10.300 8.509 1.791 RESID 145 (G): N 108.720 108.720 106.077 2.643 RESID 145 (G): H 9.020 9.020 8.394 0.626 RESID 146 (N): N 114.380 114.380 119.407 -5.027 RESID 146 (N): HA 4.850 4.850 4.991 -0.141 RESID 146 (N): H 7.260 7.260 8.061 -0.801 RESID 147 (D): N 123.380 123.380 121.716 1.664 RESID 147 (D): HA 4.420 4.420 4.603 -0.183 RESID 147 (D): H 8.960 8.960 8.836 0.124 RESID 148 (Y): N 120.140 120.140 121.124 -0.984 RESID 148 (Y): HA 4.200 4.200 4.383 -0.183 RESID 148 (Y): H 8.370 8.370 8.239 0.131 RESID 149 (E): N 119.660 119.660 118.066 1.594 RESID 149 (E): HA 3.520 3.520 3.041 0.479 RESID 149 (E): H 8.320 8.320 8.512 -0.192 RESID 150 (D): N 118.310 118.310 119.317 -1.007 RESID 150 (D): HA 4.670 4.670 4.787 -0.117 RESID 150 (D): H 7.970 7.970 7.703 0.267 RESID 151 (R): N 120.130 120.130 120.015 0.115 RESID 151 (R): HA 3.990 3.990 4.153 -0.163 RESID 151 (R): H 8.080 8.080 7.962 0.118 RESID 152 (Y): N 121.200 121.200 120.477 0.723 RESID 152 (Y): HA 3.830 3.830 4.172 -0.342 RESID 152 (Y): H 8.460 8.460 8.322 0.138 RESID 153 (Y): N 119.240 119.240 120.255 -1.015 RESID 153 (Y): HA 4.280 4.280 4.388 -0.108 RESID 153 (Y): H 8.830 8.830 8.043 0.787 RESID 154 (R): N 116.810 116.810 116.733 0.077 RESID 154 (R): HA 3.670 3.670 3.670 0.000 RESID 154 (R): H 7.620 7.620 7.660 -0.040 RESID 155 (E): N 115.700 115.700 118.363 -2.663 RESID 155 (E): HA 4.080 4.080 4.278 -0.198 RESID 155 (E): H 7.980 7.980 7.718 0.262 RESID 156 (N): N 115.130 115.130 114.977 0.153 RESID 156 (N): HA 4.590 4.590 4.443 0.147 RESID 156 (N): H 7.560 7.560 8.120 -0.560 RESID 157 (M): N 120.070 120.070 120.031 0.039 RESID 157 (M): HA 3.650 3.650 4.112 -0.462 RESID 157 (M): H 7.570 7.570 7.180 0.390 RESID 158 (Y): N 114.540 114.540 113.626 0.914 RESID 158 (Y): HA 4.200 4.200 4.291 -0.091 RESID 158 (Y): H 7.560 7.560 8.087 -0.527 RESID 159 (R): N 118.870 118.870 119.078 -0.208 RESID 159 (R): HA 4.060 4.060 3.530 0.530 RESID 159 (R): H 7.550 7.550 7.374 0.176 RESID 160 (Y): N 120.320 120.320 113.219 7.101 RESID 160 (Y): HA 4.950 4.950 4.836 0.114 RESID 160 (Y): H 7.450 7.450 6.965 0.485 RESID 161 (P): HA 4.400 4.400 4.590 -0.190 RESID 162 (N): N 115.510 115.510 117.118 -1.608 RESID 162 (N): HA 4.640 4.640 4.813 -0.173 RESID 162 (N): H 8.540 8.540 8.537 0.003 RESID 163 (Q): N 112.990 112.990 118.489 -5.499 RESID 163 (Q): HA 4.510 4.510 4.479 0.031 RESID 163 (Q): H 7.300 7.300 7.632 -0.332 RESID 164 (V): N 112.650 112.650 121.610 -8.960 RESID 164 (V): HA 4.910 4.910 4.163 0.747 RESID 164 (V): H 8.590 8.590 8.416 0.174 RESID 165 (Y): N 121.200 121.200 128.088 -6.888 RESID 165 (Y): HA 5.560 5.560 4.727 0.833 RESID 165 (Y): H 8.440 8.440 7.992 0.448 RESID 166 (Y): N 111.090 111.090 123.824 -12.734 RESID 166 (Y): HA 4.800 4.800 4.724 0.076 RESID 166 (Y): H 8.580 8.580 8.946 -0.366 RESID 168 (P): HA 4.580 4.580 4.604 -0.024 RESID 169 (V): N 119.110 119.110 119.912 -0.802 RESID 169 (V): HA 4.230 4.230 4.409 -0.179 RESID 169 (V): H 8.580 8.580 8.070 0.510 RESID 171 (Q): N 120.290 120.290 119.570 0.720 RESID 171 (Q): HA 4.420 4.420 4.090 0.330 RESID 171 (Q): H 7.940 7.940 8.440 -0.500 RESID 174 (N): N 113.430 113.430 119.193 -5.763 RESID 175 (Q): N 119.880 119.880 126.053 -6.173 RESID 175 (Q): H 8.620 8.620 8.952 -0.332 RESID 176 (N): N 117.320 117.320 118.170 -0.850 RESID 176 (N): HA 4.210 4.210 4.305 -0.095 RESID 176 (N): H 8.410 8.410 8.058 0.352 RESID 177 (N): N 118.520 118.520 116.332 2.188 RESID 177 (N): HA 4.560 4.560 4.585 -0.025 RESID 177 (N): H 8.580 8.580 8.394 0.186 RESID 179 (V): N 120.290 120.290 115.944 4.346 RESID 179 (V): HA 3.440 3.440 3.706 -0.266 RESID 179 (V): H 8.900 8.900 7.602 1.298 RESID 180 (H): N 116.690 116.690 119.775 -3.085 RESID 180 (H): HA 4.320 4.320 4.119 0.201 RESID 180 (H): H 8.380 8.380 7.523 0.857 RESID 181 (D): N 118.460 118.460 118.625 -0.165 RESID 181 (D): HA 4.550 4.550 4.349 0.201 RESID 181 (D): H 7.480 7.480 8.033 -0.553 RESID 182 (C): N 119.160 119.160 120.471 -1.311 RESID 182 (C): HA 4.690 4.690 4.143 0.547 RESID 182 (C): H 8.070 8.070 7.425 0.645 RESID 183 (V): N 124.520 124.520 119.854 4.666 RESID 183 (V): HA 3.660 3.660 3.638 0.022 RESID 183 (V): H 9.200 9.200 8.147 1.053 RESID 184 (N): N 116.560 116.560 119.689 -3.129 RESID 184 (N): HA 4.300 4.300 4.294 0.006 RESID 184 (N): H 7.650 7.650 7.383 0.267 RESID 185 (I): N 117.930 117.930 118.574 -0.644 RESID 185 (I): HA 3.760 3.760 3.630 0.130 RESID 185 (I): H 8.600 8.600 7.588 1.012 RESID 186 (T): N 118.220 118.220 115.962 2.258 RESID 186 (T): HA 4.070 4.070 3.992 0.078 RESID 186 (T): H 8.150 8.150 7.505 0.645 RESID 187 (V): N 120.970 120.970 121.927 -0.957 RESID 187 (V): HA 3.590 3.590 3.602 -0.012 RESID 187 (V): H 8.780 8.780 8.093 0.687 RESID 188 (K): N 121.550 121.550 119.063 2.487 RESID 188 (K): HA 4.040 4.040 3.935 0.105 RESID 188 (K): H 7.870 7.870 8.132 -0.262 RESID 189 (Q): N 117.000 117.000 117.817 -0.817 RESID 189 (Q): HA 4.040 4.040 4.169 -0.129 RESID 189 (Q): H 8.520 8.520 7.986 0.534 RESID 190 (H): N 118.710 118.710 119.859 -1.149 RESID 190 (H): HA 4.580 4.580 4.773 -0.193 RESID 190 (H): H 8.310 8.310 8.279 0.031 RESID 191 (T): N 113.400 113.400 115.347 -1.947 RESID 191 (T): HA 4.080 4.080 4.135 -0.055 RESID 191 (T): H 8.250 8.250 8.467 -0.217 RESID 192 (V): N 122.660 122.660 120.362 2.298 RESID 192 (V): HA 3.940 3.940 3.965 -0.025 RESID 192 (V): H 8.060 8.060 7.894 0.166 RESID 193 (T): N 115.560 115.560 112.890 2.670 RESID 193 (T): HA 4.130 4.130 4.196 -0.066 RESID 193 (T): H 8.190 8.190 7.875 0.315 RESID 194 (T): N 115.140 115.140 117.637 -2.497 RESID 194 (T): HA 4.080 4.080 4.499 -0.419 RESID 194 (T): H 7.970 7.970 7.587 0.383 RESID 195 (T): N 117.160 117.160 119.160 -2.000 RESID 195 (T): HA 4.370 4.370 4.128 0.242 RESID 195 (T): H 8.170 8.170 7.645 0.525 RESID 196 (T): N 116.530 116.530 113.956 2.574 RESID 196 (T): HA 4.180 4.180 4.207 -0.027 RESID 196 (T): H 7.940 7.940 7.749 0.191 RESID 197 (K): N 120.250 120.250 120.227 0.023 RESID 197 (K): HA 4.360 4.360 4.256 0.104 RESID 197 (K): H 7.620 7.620 8.027 -0.407 RESID 198 (G): N 108.170 108.170 107.451 0.719 RESID 198 (G): H 7.980 7.980 8.258 -0.278 RESID 199 (E): N 120.080 120.080 121.142 -1.062 RESID 199 (E): HA 4.270 4.270 4.177 0.093 RESID 199 (E): H 7.580 7.580 8.071 -0.491 RESID 200 (N): N 119.220 119.220 121.845 -2.625 RESID 200 (N): HA 4.700 4.700 4.652 0.048 RESID 200 (N): H 8.460 8.460 7.951 0.509 RESID 201 (F): N 121.600 121.600 119.377 2.223 RESID 201 (F): HA 5.230 5.230 4.972 0.258 RESID 201 (F): H 8.620 8.620 6.981 1.639 RESID 202 (T): N 115.650 115.650 113.184 2.466 RESID 202 (T): HA 4.620 4.620 4.560 0.060 RESID 202 (T): H 9.630 9.630 8.586 1.044 RESID 203 (E): N 119.650 119.650 120.231 -0.581 RESID 203 (E): HA 4.030 4.030 4.183 -0.153 RESID 203 (E): H 9.090 9.090 9.003 0.087 RESID 204 (T): N 116.320 116.320 113.573 2.747 RESID 204 (T): HA 3.780 3.780 4.148 -0.368 RESID 204 (T): H 7.910 7.910 7.670 0.240 RESID 205 (D): N 119.310 119.310 122.509 -3.199 RESID 205 (D): HA 4.510 4.510 4.682 -0.172 RESID 205 (D): H 7.480 7.480 7.608 -0.128 RESID 206 (I): N 118.740 118.740 119.202 -0.462 RESID 206 (I): HA 3.410 3.410 3.395 0.015 RESID 206 (I): H 8.060 8.060 7.540 0.520 RESID 207 (K): N 119.370 119.370 119.479 -0.109 RESID 207 (K): HA 4.030 4.030 3.902 0.128 RESID 207 (K): H 7.770 7.770 7.600 0.170 RESID 208 (I): N 119.650 119.650 118.777 0.873 RESID 208 (I): HA 3.600 3.600 3.863 -0.263 RESID 208 (I): H 7.980 7.980 7.595 0.385 RESID 209 (M): N 119.140 119.140 119.077 0.063 RESID 209 (M): HA 3.440 3.440 3.865 -0.425 RESID 209 (M): H 8.790 8.790 7.411 1.379 RESID 210 (E): N 117.300 117.300 119.076 -1.776 RESID 210 (E): HA 3.610 3.610 3.995 -0.385 RESID 210 (E): H 8.570 8.570 8.473 0.097 RESID 211 (R): N 117.920 117.920 119.224 -1.304 RESID 211 (R): HA 4.160 4.160 4.158 0.002 RESID 211 (R): H 7.190 7.190 7.525 -0.335 RESID 212 (V): N 120.210 120.210 117.046 3.164 RESID 212 (V): HA 3.470 3.470 3.567 -0.097 RESID 212 (V): H 8.290 8.290 7.829 0.461 RESID 213 (V): N 119.480 119.480 120.245 -0.765 RESID 213 (V): HA 3.630 3.630 3.661 -0.031 RESID 213 (V): H 9.100 9.100 7.678 1.422 RESID 214 (E): N 121.370 121.370 118.694 2.676 RESID 214 (E): HA 3.540 3.540 3.879 -0.339 RESID 214 (E): H 8.080 8.080 8.118 -0.038 RESID 215 (Q): N 114.730 114.730 117.559 -2.829 RESID 215 (Q): HA 3.940 3.940 4.176 -0.236 RESID 215 (Q): H 7.100 7.100 8.162 -1.062 RESID 216 (M): N 119.520 119.520 119.284 0.236 RESID 216 (M): HA 4.110 4.110 4.211 -0.101 RESID 216 (M): H 7.940 7.940 7.889 0.051 RESID 217 (C): N 119.170 119.170 118.591 0.579 RESID 217 (C): HA 4.360 4.360 4.269 0.091 RESID 217 (C): H 9.290 9.290 7.966 1.324 RESID 218 (I): N 123.870 123.870 120.043 3.827 RESID 218 (I): HA 3.490 3.490 3.835 -0.345 RESID 218 (I): H 8.310 8.310 7.704 0.606 RESID 219 (T): N 118.570 118.570 114.785 3.785 RESID 219 (T): HA 3.890 3.890 4.085 -0.195 RESID 219 (T): H 8.070 8.070 7.585 0.485 RESID 220 (Q): N 122.480 122.480 121.833 0.647 RESID 220 (Q): HA 3.620 3.620 4.109 -0.489 RESID 220 (Q): H 8.780 8.780 7.832 0.948 RESID 221 (Y): N 120.580 120.580 121.860 -1.280 RESID 221 (Y): HA 2.880 2.880 4.235 -1.355 RESID 221 (Y): H 8.600 8.600 7.987 0.613 RESID 222 (Q): N 119.960 119.960 116.660 3.300 RESID 222 (Q): HA 3.710 3.710 3.721 -0.011 RESID 222 (Q): H 8.210 8.210 7.759 0.451 RESID 223 (R): N 119.030 119.030 119.177 -0.147 RESID 223 (R): HA 3.950 3.950 3.904 0.046 RESID 223 (R): H 8.030 8.030 7.873 0.157 RESID 224 (E): N 117.750 117.750 118.669 -0.919 RESID 224 (E): HA 4.010 4.010 4.052 -0.042 RESID 224 (E): H 8.300 8.300 7.641 0.658 RESID 225 (S): N 115.030 115.030 117.288 -2.258 RESID 225 (S): HA 3.950 3.950 3.938 0.012 RESID 225 (S): H 8.310 8.310 8.025 0.285 RESID 226 (Q): N 120.360 120.360 121.073 -0.713 RESID 226 (Q): HA 4.130 4.130 4.050 0.080 RESID 226 (Q): H 7.620 7.620 7.850 -0.230 RESID 227 (A): N 121.010 121.010 121.902 -0.892 RESID 227 (A): HA 4.140 4.140 4.134 0.006 RESID 227 (A): H 7.590 7.590 7.812 -0.222 RESID 228 (Y): N 118.650 118.650 120.200 -1.550 RESID 228 (Y): HA 4.210 4.210 4.035 0.175 RESID 228 (Y): H 7.910 7.910 7.552 0.358 RESID 229 (Y): N 118.580 118.580 117.420 1.160 RESID 229 (Y): HA 4.340 4.340 4.014 0.326 RESID 229 (Y): H 7.860 7.860 8.295 -0.435 RESID 230 (Q): N 119.830 119.830 115.783 4.047 RESID 230 (Q): HA 4.210 4.210 4.106 0.104 RESID 230 (Q): H 7.910 7.910 7.720 0.190 RESID 231 (R): N 120.880 120.880 119.920 0.960 RESID 231 (R): HA 4.240 4.240 4.225 0.015 RESID 231 (R): H 7.970 7.970 7.817 0.153 RESID 232 (G): N 109.490 109.490 108.261 1.229 RESID 232 (G): H 8.240 8.240 7.993 0.247 RESID 233 (A): N 124.110 124.110 126.268 -2.158 RESID 233 (A): HA 4.340 4.340 4.677 -0.337 RESID 233 (A): H 8.070 8.070 7.799 0.271 N HA C CA CB H RESID 94 (L): 2.075 -0.850 ----- ----- ----- -0.468 RESID 95 (V): 1.603 -0.150 ----- ----- ----- -0.064 RESID 96 (P): ----- -0.205 ----- ----- ----- ----- RESID 97 (R): -0.278 -0.155 ----- ----- ----- -0.008 RESID 98 (G): -0.353 ----- ----- ----- ----- 0.108 RESID 99 (S): -0.278 0.079 ----- ----- ----- -0.137 RESID 100 (H): 3.398 0.077 ----- ----- ----- 0.467 RESID 101 (M): 0.311 0.240 ----- ----- ----- 0.507 RESID 102 (S): 3.979 0.216 ----- ----- ----- 0.512 RESID 103 (N): 1.350 0.280 ----- ----- ----- 0.497 RESID 104 (K): 2.951 0.309 ----- ----- ----- 0.632 RESID 105 (P): ----- -0.011 ----- ----- ----- ----- RESID 106 (S): -1.021 -0.178 ----- ----- ----- 0.025 RESID 107 (K): -1.137 -0.101 ----- ----- ----- -0.253 RESID 108 (P): ----- 0.013 ----- ----- ----- ----- RESID 109 (K): -3.225 -0.323 ----- ----- ----- 0.559 RESID 110 (T): -3.315 -0.347 ----- ----- ----- -0.429 RESID 111 (N): 1.525 -0.060 ----- ----- ----- 0.257 RESID 112 (M): 2.097 0.181 ----- ----- ----- 0.385 RESID 113 (K): 4.275 0.110 ----- ----- ----- -0.219 RESID 114 (H): 2.293 0.028 ----- ----- ----- 0.476 RESID 115 (V): 3.642 0.144 ----- ----- ----- 0.654 RESID 116 (A): 3.861 -0.738 ----- ----- ----- -0.567 RESID 117 (G): 0.076 ----- ----- ----- ----- -1.576 RESID 118 (A): 0.453 -1.111 ----- ----- ----- -2.317 RESID 119 (A): 0.165 -1.102 ----- ----- ----- -2.423 RESID 120 (A): 0.033 -1.093 ----- ----- ----- -2.522 RESID 121 (A): 0.844 -0.905 ----- ----- ----- -2.189 RESID 122 (G): 0.539 ----- ----- ----- ----- -0.112 RESID 123 (A): -0.200 0.065 ----- ----- ----- -0.248 RESID 124 (V): -0.578 0.470 ----- ----- ----- 0.054 RESID 125 (V): 5.266 0.334 ----- ----- ----- 0.032 RESID 126 (G): 5.542 ----- ----- ----- ----- 0.599 RESID 127 (G): 1.523 ----- ----- ----- ----- 0.367 RESID 128 (L): -0.478 -0.361 ----- ----- ----- 0.497 RESID 129 (G): 0.492 ----- ----- ----- ----- 0.399 RESID 130 (G): 1.700 ----- ----- ----- ----- -0.087 RESID 131 (Y): -0.560 -0.195 ----- ----- ----- -0.201 RESID 132 (M): -1.597 -0.102 ----- ----- ----- 0.120 RESID 133 (L): -0.110 -0.135 ----- ----- ----- 0.506 RESID 134 (G): 2.273 ----- ----- ----- ----- 0.857 RESID 135 (S): 0.886 -0.085 ----- ----- ----- 0.235 RESID 136 (V): 2.198 -0.449 ----- ----- ----- 0.405 RESID 137 (M): 6.306 0.094 ----- ----- ----- 0.448 RESID 138 (S): 2.110 -0.269 ----- ----- ----- 0.525 RESID 139 (R): 5.808 0.176 ----- ----- ----- 0.278 RESID 140 (P): ----- -0.150 ----- ----- ----- ----- RESID 141 (L): 0.083 0.406 ----- ----- ----- 0.483 RESID 142 (I): 7.673 0.028 ----- ----- ----- -0.818 RESID 143 (H): 5.430 0.722 ----- ----- ----- -0.065 RESID 144 (F): 6.092 -0.022 ----- ----- ----- 1.791 RESID 145 (G): 2.643 ----- ----- ----- ----- 0.626 RESID 146 (N): -5.027 -0.141 ----- ----- ----- -0.801 RESID 147 (D): 1.664 -0.183 ----- ----- ----- 0.124 RESID 148 (Y): -0.984 -0.183 ----- ----- ----- 0.131 RESID 149 (E): 1.594 0.479 ----- ----- ----- -0.192 RESID 150 (D): -1.007 -0.117 ----- ----- ----- 0.267 RESID 151 (R): 0.115 -0.163 ----- ----- ----- 0.118 RESID 152 (Y): 0.723 -0.342 ----- ----- ----- 0.138 RESID 153 (Y): -1.015 -0.108 ----- ----- ----- 0.787 RESID 154 (R): 0.077 0.000 ----- ----- ----- -0.040 RESID 155 (E): -2.663 -0.198 ----- ----- ----- 0.262 RESID 156 (N): 0.153 0.147 ----- ----- ----- -0.560 RESID 157 (M): 0.039 -0.462 ----- ----- ----- 0.390 RESID 158 (Y): 0.914 -0.091 ----- ----- ----- -0.527 RESID 159 (R): -0.208 0.530 ----- ----- ----- 0.176 RESID 160 (Y): 7.101 0.114 ----- ----- ----- 0.485 RESID 161 (P): ----- -0.190 ----- ----- ----- ----- RESID 162 (N): -1.608 -0.173 ----- ----- ----- 0.003 RESID 163 (Q): -5.499 0.031 ----- ----- ----- -0.332 RESID 164 (V): -8.960 0.747 ----- ----- ----- 0.174 RESID 165 (Y): -6.888 0.833 ----- ----- ----- 0.448 RESID 166 (Y): -12.734 0.076 ----- ----- ----- -0.366 RESID 168 (P): ----- -0.024 ----- ----- ----- ----- RESID 169 (V): -0.802 -0.179 ----- ----- ----- 0.510 RESID 171 (Q): 0.720 0.330 ----- ----- ----- -0.500 RESID 174 (N): -5.763 ----- ----- ----- ----- ----- RESID 175 (Q): -6.173 ----- ----- ----- ----- -0.332 RESID 176 (N): -0.850 -0.095 ----- ----- ----- 0.352 RESID 177 (N): 2.188 -0.025 ----- ----- ----- 0.186 RESID 179 (V): 4.346 -0.266 ----- ----- ----- 1.298 RESID 180 (H): -3.085 0.201 ----- ----- ----- 0.857 RESID 181 (D): -0.165 0.201 ----- ----- ----- -0.553 RESID 182 (C): -1.311 0.547 ----- ----- ----- 0.645 RESID 183 (V): 4.666 0.022 ----- ----- ----- 1.053 RESID 184 (N): -3.129 0.006 ----- ----- ----- 0.267 RESID 185 (I): -0.644 0.130 ----- ----- ----- 1.012 RESID 186 (T): 2.258 0.078 ----- ----- ----- 0.645 RESID 187 (V): -0.957 -0.012 ----- ----- ----- 0.687 RESID 188 (K): 2.487 0.105 ----- ----- ----- -0.262 RESID 189 (Q): -0.817 -0.129 ----- ----- ----- 0.534 RESID 190 (H): -1.149 -0.193 ----- ----- ----- 0.031 RESID 191 (T): -1.947 -0.055 ----- ----- ----- -0.217 RESID 192 (V): 2.298 -0.025 ----- ----- ----- 0.166 RESID 193 (T): 2.670 -0.066 ----- ----- ----- 0.315 RESID 194 (T): -2.497 -0.419 ----- ----- ----- 0.383 RESID 195 (T): -2.000 0.242 ----- ----- ----- 0.525 RESID 196 (T): 2.574 -0.027 ----- ----- ----- 0.191 RESID 197 (K): 0.023 0.104 ----- ----- ----- -0.407 RESID 198 (G): 0.719 ----- ----- ----- ----- -0.278 RESID 199 (E): -1.062 0.093 ----- ----- ----- -0.491 RESID 200 (N): -2.625 0.048 ----- ----- ----- 0.509 RESID 201 (F): 2.223 0.258 ----- ----- ----- 1.639 RESID 202 (T): 2.466 0.060 ----- ----- ----- 1.044 RESID 203 (E): -0.581 -0.153 ----- ----- ----- 0.087 RESID 204 (T): 2.747 -0.368 ----- ----- ----- 0.240 RESID 205 (D): -3.199 -0.172 ----- ----- ----- -0.128 RESID 206 (I): -0.462 0.015 ----- ----- ----- 0.520 RESID 207 (K): -0.109 0.128 ----- ----- ----- 0.170 RESID 208 (I): 0.873 -0.263 ----- ----- ----- 0.385 RESID 209 (M): 0.063 -0.425 ----- ----- ----- 1.379 RESID 210 (E): -1.776 -0.385 ----- ----- ----- 0.097 RESID 211 (R): -1.304 0.002 ----- ----- ----- -0.335 RESID 212 (V): 3.164 -0.097 ----- ----- ----- 0.461 RESID 213 (V): -0.765 -0.031 ----- ----- ----- 1.422 RESID 214 (E): 2.676 -0.339 ----- ----- ----- -0.038 RESID 215 (Q): -2.829 -0.236 ----- ----- ----- -1.062 RESID 216 (M): 0.236 -0.101 ----- ----- ----- 0.051 RESID 217 (C): 0.579 0.091 ----- ----- ----- 1.324 RESID 218 (I): 3.827 -0.345 ----- ----- ----- 0.606 RESID 219 (T): 3.785 -0.195 ----- ----- ----- 0.485 RESID 220 (Q): 0.647 -0.489 ----- ----- ----- 0.948 RESID 221 (Y): -1.280 -1.355 ----- ----- ----- 0.613 RESID 222 (Q): 3.300 -0.011 ----- ----- ----- 0.451 RESID 223 (R): -0.147 0.046 ----- ----- ----- 0.157 RESID 224 (E): -0.919 -0.042 ----- ----- ----- 0.658 RESID 225 (S): -2.258 0.012 ----- ----- ----- 0.285 RESID 226 (Q): -0.713 0.080 ----- ----- ----- -0.230 RESID 227 (A): -0.892 0.006 ----- ----- ----- -0.222 RESID 228 (Y): -1.550 0.175 ----- ----- ----- 0.358 RESID 229 (Y): 1.160 0.326 ----- ----- ----- -0.435 RESID 230 (Q): 4.047 0.104 ----- ----- ----- 0.190 RESID 231 (R): 0.960 0.015 ----- ----- ----- 0.153 RESID 232 (G): 1.229 ----- ----- ----- ----- 0.247 RESID 233 (A): -2.158 -0.337 ----- ----- ----- 0.271 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 130 Average Difference: -0.355 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 146 Average Difference: 0.054 +/- 0.342 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: 0.694 ppm Count: 129 Average Difference: -0.139 +/- 0.682 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 110.303 0.287 RESID 93 (G): H 8.400 8.400 8.298 0.102 RESID 94 (L): N 121.810 121.810 123.946 -2.136 RESID 94 (L): HA 4.340 4.340 4.638 -0.298 RESID 94 (L): H 8.090 8.090 8.464 -0.374 RESID 95 (V): N 123.560 123.560 126.569 -3.009 RESID 95 (V): HA 4.360 4.360 4.386 -0.026 RESID 95 (V): H 8.190 8.190 8.381 -0.191 RESID 96 (P): HA 4.380 4.380 4.544 -0.164 RESID 97 (R): N 122.050 122.050 120.058 1.992 RESID 97 (R): HA 4.300 4.300 4.252 0.048 RESID 97 (R): H 8.480 8.480 8.366 0.114 RESID 98 (G): N 110.210 110.210 109.579 0.631 RESID 98 (G): H 8.460 8.460 8.343 0.117 RESID 99 (S): N 115.420 115.420 120.084 -4.664 RESID 99 (S): HA 4.410 4.410 4.128 0.282 RESID 99 (S): H 8.210 8.210 8.816 -0.606 RESID 100 (H): N 120.680 120.680 119.131 1.549 RESID 100 (H): HA 4.690 4.690 4.453 0.237 RESID 100 (H): H 8.590 8.590 8.489 0.101 RESID 101 (M): N 121.820 121.820 118.241 3.579 RESID 101 (M): HA 4.460 4.460 4.139 0.321 RESID 101 (M): H 8.360 8.360 7.611 0.749 RESID 102 (S): N 117.190 117.190 112.919 4.271 RESID 102 (S): HA 4.440 4.440 4.347 0.093 RESID 102 (S): H 8.400 8.400 7.551 0.849 RESID 103 (N): N 121.040 121.040 116.975 4.065 RESID 103 (N): HA 4.710 4.710 4.470 0.240 RESID 103 (N): H 8.460 8.460 7.793 0.667 RESID 104 (K): N 122.780 122.780 120.059 2.721 RESID 104 (K): HA 4.580 4.580 4.206 0.374 RESID 104 (K): H 8.260 8.260 7.949 0.311 RESID 105 (P): HA 4.440 4.440 4.471 -0.031 RESID 106 (S): N 117.000 117.000 116.004 0.996 RESID 106 (S): HA 4.420 4.420 4.629 -0.209 RESID 106 (S): H 8.460 8.460 8.366 0.094 RESID 107 (K): N 124.200 124.200 125.536 -1.336 RESID 107 (K): HA 4.600 4.600 4.683 -0.083 RESID 107 (K): H 8.340 8.340 8.221 0.119 RESID 108 (P): HA 4.410 4.410 4.391 0.019 RESID 109 (K): N 122.080 122.080 123.383 -1.303 RESID 109 (K): HA 4.330 4.330 4.472 -0.142 RESID 109 (K): H 8.520 8.520 8.432 0.088 RESID 110 (T): N 115.310 115.310 117.443 -2.133 RESID 110 (T): HA 4.320 4.320 4.558 -0.238 RESID 110 (T): H 8.140 8.140 8.170 -0.030 RESID 111 (N): N 121.370 121.370 126.176 -4.806 RESID 111 (N): HA 4.710 4.710 4.633 0.077 RESID 111 (N): H 8.540 8.540 9.035 -0.495 RESID 112 (M): N 121.230 121.230 118.950 2.280 RESID 112 (M): HA 4.430 4.430 4.196 0.234 RESID 112 (M): H 8.350 8.350 7.968 0.382 RESID 113 (K): N 122.470 122.470 119.700 2.770 RESID 113 (K): HA 4.240 4.240 4.177 0.063 RESID 113 (K): H 8.300 8.300 7.649 0.651 RESID 114 (H): N 120.610 120.610 117.070 3.540 RESID 114 (H): HA 4.680 4.680 4.601 0.079 RESID 114 (H): H 8.500 8.500 7.745 0.755 RESID 115 (V): N 122.720 122.720 120.103 2.617 RESID 115 (V): HA 4.090 4.090 4.201 -0.111 RESID 115 (V): H 8.180 8.180 7.331 0.849 RESID 116 (A): N 128.260 128.260 128.163 0.097 RESID 116 (A): HA 4.290 4.290 4.647 -0.357 RESID 116 (A): H 8.460 8.460 8.178 0.282 RESID 117 (G): N 108.680 108.680 108.722 -0.042 RESID 117 (G): H 8.370 8.370 8.480 -0.110 RESID 118 (A): N 123.850 123.850 122.346 1.504 RESID 118 (A): HA 4.280 4.280 5.270 -0.990 RESID 118 (A): H 8.150 8.150 9.023 -0.873 RESID 119 (A): N 123.270 123.270 124.120 -0.850 RESID 119 (A): HA 4.260 4.260 5.266 -1.006 RESID 119 (A): H 8.290 8.290 10.441 -2.151 RESID 120 (A): N 123.360 123.360 124.328 -0.968 RESID 120 (A): HA 4.260 4.260 4.701 -0.441 RESID 120 (A): H 8.210 8.210 8.366 -0.156 RESID 121 (A): N 123.300 123.300 123.028 0.272 RESID 121 (A): HA 4.280 4.280 4.662 -0.382 RESID 121 (A): H 8.230 8.230 8.309 -0.079 RESID 122 (G): N 107.910 107.910 110.530 -2.620 RESID 122 (G): H 8.270 8.270 8.105 0.165 RESID 123 (A): N 123.520 123.520 127.242 -3.722 RESID 123 (A): HA 4.340 4.340 4.214 0.126 RESID 123 (A): H 8.060 8.060 8.551 -0.491 RESID 124 (V): N 119.560 119.560 119.116 0.444 RESID 124 (V): HA 4.110 4.110 3.989 0.121 RESID 124 (V): H 8.120 8.120 8.163 -0.043 RESID 125 (V): N 124.580 124.580 118.791 5.789 RESID 125 (V): HA 4.070 4.070 4.026 0.044 RESID 125 (V): H 8.260 8.260 7.904 0.356 RESID 126 (G): N 113.250 113.250 109.062 4.188 RESID 126 (G): H 8.550 8.550 8.256 0.294 RESID 127 (G): N 108.350 108.350 107.735 0.615 RESID 127 (G): H 8.260 8.260 7.559 0.701 RESID 128 (L): N 121.710 121.710 119.893 1.817 RESID 128 (L): HA 4.340 4.340 4.040 0.300 RESID 128 (L): H 8.190 8.190 8.105 0.085 RESID 129 (G): N 109.720 109.720 105.204 4.516 RESID 129 (G): H 8.520 8.520 8.213 0.307 RESID 130 (G): N 109.150 109.150 110.739 -1.589 RESID 130 (G): H 8.360 8.360 8.209 0.151 RESID 131 (Y): N 117.850 117.850 119.042 -1.192 RESID 131 (Y): HA 4.420 4.420 4.501 -0.081 RESID 131 (Y): H 7.800 7.800 8.249 -0.449 RESID 132 (M): N 121.240 121.240 121.057 0.183 RESID 132 (M): HA 4.500 4.500 4.667 -0.167 RESID 132 (M): H 9.100 9.100 8.874 0.226 RESID 133 (L): N 121.250 121.250 121.931 -0.681 RESID 133 (L): HA 4.510 4.510 4.595 -0.085 RESID 133 (L): H 8.060 8.060 7.923 0.137 RESID 134 (G): N 114.950 114.950 112.813 2.137 RESID 134 (G): H 9.380 9.380 8.582 0.798 RESID 135 (S): N 113.120 113.120 112.989 0.131 RESID 135 (S): HA 4.430 4.430 4.429 0.001 RESID 135 (S): H 8.290 8.290 7.921 0.368 RESID 136 (V): N 121.990 121.990 117.043 4.947 RESID 136 (V): HA 4.020 4.020 4.722 -0.702 RESID 136 (V): H 8.460 8.460 8.923 -0.463 RESID 137 (M): N 126.190 126.190 118.888 7.302 RESID 137 (M): HA 4.760 4.760 4.713 0.047 RESID 137 (M): H 8.850 8.850 8.748 0.102 RESID 138 (S): N 116.250 116.250 116.041 0.209 RESID 138 (S): HA 4.310 4.310 4.901 -0.591 RESID 138 (S): H 8.400 8.400 7.956 0.444 RESID 139 (R): N 126.250 126.250 120.464 5.786 RESID 139 (R): HA 4.380 4.380 4.180 0.200 RESID 139 (R): H 8.620 8.620 8.378 0.242 RESID 140 (P): HA 4.360 4.360 4.527 -0.167 RESID 141 (L): N 125.260 125.260 124.113 1.147 RESID 141 (L): HA 4.560 4.560 4.273 0.287 RESID 141 (L): H 8.690 8.690 8.397 0.293 RESID 142 (I): N 122.170 122.170 115.192 6.978 RESID 142 (I): HA 3.920 3.920 3.950 -0.030 RESID 142 (I): H 6.950 6.950 7.703 -0.753 RESID 143 (H): N 121.910 121.910 118.301 3.609 RESID 143 (H): HA 4.920 4.920 4.197 0.723 RESID 143 (H): H 8.310 8.310 8.375 -0.065 RESID 144 (F): N 125.270 125.270 119.504 5.766 RESID 144 (F): HA 4.210 4.210 4.200 0.010 RESID 144 (F): H 10.300 10.300 8.497 1.803 RESID 145 (G): N 108.720 108.720 104.759 3.961 RESID 145 (G): H 9.020 9.020 8.319 0.701 RESID 146 (N): N 114.380 114.380 118.346 -3.966 RESID 146 (N): HA 4.850 4.850 5.008 -0.158 RESID 146 (N): H 7.260 7.260 7.959 -0.699 RESID 147 (D): N 123.380 123.380 120.849 2.531 RESID 147 (D): HA 4.420 4.420 4.626 -0.206 RESID 147 (D): H 8.960 8.960 8.802 0.158 RESID 148 (Y): N 120.140 120.140 120.623 -0.483 RESID 148 (Y): HA 4.200 4.200 4.391 -0.191 RESID 148 (Y): H 8.370 8.370 8.209 0.161 RESID 149 (E): N 119.660 119.660 117.969 1.691 RESID 149 (E): HA 3.520 3.520 2.950 0.570 RESID 149 (E): H 8.320 8.320 8.391 -0.071 RESID 150 (D): N 118.310 118.310 119.451 -1.141 RESID 150 (D): HA 4.670 4.670 4.754 -0.084 RESID 150 (D): H 7.970 7.970 7.646 0.324 RESID 151 (R): N 120.130 120.130 120.333 -0.203 RESID 151 (R): HA 3.990 3.990 4.145 -0.155 RESID 151 (R): H 8.080 8.080 8.285 -0.205 RESID 152 (Y): N 121.200 121.200 119.041 2.159 RESID 152 (Y): HA 3.830 3.830 4.277 -0.447 RESID 152 (Y): H 8.460 8.460 8.485 -0.025 RESID 153 (Y): N 119.240 119.240 120.632 -1.392 RESID 153 (Y): HA 4.280 4.280 4.417 -0.137 RESID 153 (Y): H 8.830 8.830 7.891 0.939 RESID 154 (R): N 116.810 116.810 115.996 0.814 RESID 154 (R): HA 3.670 3.670 3.697 -0.027 RESID 154 (R): H 7.620 7.620 7.959 -0.339 RESID 155 (E): N 115.700 115.700 120.062 -4.362 RESID 155 (E): HA 4.080 4.080 4.188 -0.108 RESID 155 (E): H 7.980 7.980 8.018 -0.038 RESID 156 (N): N 115.130 115.130 115.477 -0.347 RESID 156 (N): HA 4.590 4.590 4.444 0.146 RESID 156 (N): H 7.560 7.560 8.454 -0.894 RESID 157 (M): N 120.070 120.070 120.361 -0.291 RESID 157 (M): HA 3.650 3.650 4.061 -0.411 RESID 157 (M): H 7.570 7.570 7.070 0.500 RESID 158 (Y): N 114.540 114.540 115.203 -0.663 RESID 158 (Y): HA 4.200 4.200 4.269 -0.069 RESID 158 (Y): H 7.560 7.560 7.602 -0.042 RESID 159 (R): N 118.870 118.870 118.405 0.465 RESID 159 (R): HA 4.060 4.060 3.744 0.316 RESID 159 (R): H 7.550 7.550 7.078 0.472 RESID 160 (Y): N 120.320 120.320 113.414 6.906 RESID 160 (Y): HA 4.950 4.950 4.749 0.201 RESID 160 (Y): H 7.450 7.450 6.739 0.711 RESID 161 (P): HA 4.400 4.400 4.554 -0.154 RESID 162 (N): N 115.510 115.510 115.125 0.385 RESID 162 (N): HA 4.640 4.640 4.820 -0.180 RESID 162 (N): H 8.540 8.540 8.486 0.054 RESID 163 (Q): N 112.990 112.990 118.084 -5.094 RESID 163 (Q): HA 4.510 4.510 4.567 -0.057 RESID 163 (Q): H 7.300 7.300 7.593 -0.293 RESID 164 (V): N 112.650 112.650 120.570 -7.920 RESID 164 (V): HA 4.910 4.910 4.191 0.719 RESID 164 (V): H 8.590 8.590 8.557 0.033 RESID 165 (Y): N 121.200 121.200 128.003 -6.803 RESID 165 (Y): HA 5.560 5.560 4.502 1.058 RESID 165 (Y): H 8.440 8.440 8.031 0.409 RESID 166 (Y): N 111.090 111.090 117.823 -6.733 RESID 166 (Y): HA 4.800 4.800 4.739 0.061 RESID 166 (Y): H 8.580 8.580 8.871 -0.291 RESID 168 (P): HA 4.580 4.580 4.357 0.223 RESID 169 (V): N 119.110 119.110 119.468 -0.358 RESID 169 (V): HA 4.230 4.230 4.409 -0.179 RESID 169 (V): H 8.580 8.580 8.321 0.259 RESID 171 (Q): N 120.290 120.290 118.365 1.925 RESID 171 (Q): HA 4.420 4.420 4.168 0.252 RESID 171 (Q): H 7.940 7.940 8.311 -0.371 RESID 174 (N): N 113.430 113.430 119.300 -5.870 RESID 175 (Q): N 119.880 119.880 121.035 -1.155 RESID 175 (Q): H 8.620 8.620 8.715 -0.095 RESID 176 (N): N 117.320 117.320 118.624 -1.304 RESID 176 (N): HA 4.210 4.210 4.392 -0.182 RESID 176 (N): H 8.410 8.410 8.662 -0.252 RESID 177 (N): N 118.520 118.520 115.224 3.296 RESID 177 (N): HA 4.560 4.560 4.678 -0.118 RESID 177 (N): H 8.580 8.580 7.689 0.891 RESID 179 (V): N 120.290 120.290 115.614 4.676 RESID 179 (V): HA 3.440 3.440 3.457 -0.017 RESID 179 (V): H 8.900 8.900 7.692 1.208 RESID 180 (H): N 116.690 116.690 118.784 -2.094 RESID 180 (H): HA 4.320 4.320 4.244 0.076 RESID 180 (H): H 8.380 8.380 7.772 0.608 RESID 181 (D): N 118.460 118.460 120.157 -1.697 RESID 181 (D): HA 4.550 4.550 4.266 0.284 RESID 181 (D): H 7.480 7.480 7.891 -0.411 RESID 182 (C): N 119.160 119.160 116.939 2.221 RESID 182 (C): HA 4.690 4.690 4.377 0.313 RESID 182 (C): H 8.070 8.070 7.442 0.628 RESID 183 (V): N 124.520 124.520 121.864 2.656 RESID 183 (V): HA 3.660 3.660 3.581 0.079 RESID 183 (V): H 9.200 9.200 7.984 1.216 RESID 184 (N): N 116.560 116.560 118.277 -1.717 RESID 184 (N): HA 4.300 4.300 4.529 -0.229 RESID 184 (N): H 7.650 7.650 7.407 0.243 RESID 185 (I): N 117.930 117.930 119.151 -1.221 RESID 185 (I): HA 3.760 3.760 3.812 -0.052 RESID 185 (I): H 8.600 8.600 7.556 1.044 RESID 186 (T): N 118.220 118.220 115.244 2.976 RESID 186 (T): HA 4.070 4.070 4.188 -0.118 RESID 186 (T): H 8.150 8.150 8.113 0.037 RESID 187 (V): N 120.970 120.970 121.977 -1.007 RESID 187 (V): HA 3.590 3.590 3.663 -0.073 RESID 187 (V): H 8.780 8.780 7.757 1.023 RESID 188 (K): N 121.550 121.550 118.525 3.025 RESID 188 (K): HA 4.040 4.040 4.059 -0.019 RESID 188 (K): H 7.870 7.870 8.365 -0.495 RESID 189 (Q): N 117.000 117.000 118.340 -1.340 RESID 189 (Q): HA 4.040 4.040 4.104 -0.064 RESID 189 (Q): H 8.520 8.520 8.031 0.489 RESID 190 (H): N 118.710 118.710 120.766 -2.056 RESID 190 (H): HA 4.580 4.580 4.551 0.029 RESID 190 (H): H 8.310 8.310 7.850 0.460 RESID 191 (T): N 113.400 113.400 113.649 -0.249 RESID 191 (T): HA 4.080 4.080 4.234 -0.154 RESID 191 (T): H 8.250 8.250 8.017 0.233 RESID 192 (V): N 122.660 122.660 121.652 1.008 RESID 192 (V): HA 3.940 3.940 3.848 0.092 RESID 192 (V): H 8.060 8.060 7.753 0.307 RESID 193 (T): N 115.560 115.560 112.177 3.383 RESID 193 (T): HA 4.130 4.130 4.239 -0.109 RESID 193 (T): H 8.190 8.190 7.645 0.545 RESID 194 (T): N 115.140 115.140 115.001 0.139 RESID 194 (T): HA 4.080 4.080 4.540 -0.460 RESID 194 (T): H 7.970 7.970 7.296 0.674 RESID 195 (T): N 117.160 117.160 117.353 -0.193 RESID 195 (T): HA 4.370 4.370 4.146 0.224 RESID 195 (T): H 8.170 8.170 7.664 0.506 RESID 196 (T): N 116.530 116.530 114.153 2.377 RESID 196 (T): HA 4.180 4.180 4.155 0.025 RESID 196 (T): H 7.940 7.940 7.999 -0.059 RESID 197 (K): N 120.250 120.250 118.115 2.135 RESID 197 (K): HA 4.360 4.360 4.387 -0.027 RESID 197 (K): H 7.620 7.620 7.810 -0.190 RESID 198 (G): N 108.170 108.170 107.136 1.034 RESID 198 (G): H 7.980 7.980 8.238 -0.258 RESID 199 (E): N 120.080 120.080 119.963 0.117 RESID 199 (E): HA 4.270 4.270 4.086 0.184 RESID 199 (E): H 7.580 7.580 7.939 -0.359 RESID 200 (N): N 119.220 119.220 120.113 -0.893 RESID 200 (N): HA 4.700 4.700 4.611 0.089 RESID 200 (N): H 8.460 8.460 8.006 0.454 RESID 201 (F): N 121.600 121.600 119.359 2.241 RESID 201 (F): HA 5.230 5.230 4.488 0.742 RESID 201 (F): H 8.620 8.620 7.297 1.323 RESID 202 (T): N 115.650 115.650 113.506 2.144 RESID 202 (T): HA 4.620 4.620 4.321 0.299 RESID 202 (T): H 9.630 9.630 8.409 1.221 RESID 203 (E): N 119.650 119.650 119.969 -0.319 RESID 203 (E): HA 4.030 4.030 4.261 -0.231 RESID 203 (E): H 9.090 9.090 8.932 0.158 RESID 204 (T): N 116.320 116.320 115.725 0.595 RESID 204 (T): HA 3.780 3.780 4.176 -0.396 RESID 204 (T): H 7.910 7.910 8.165 -0.255 RESID 205 (D): N 119.310 119.310 122.004 -2.694 RESID 205 (D): HA 4.510 4.510 4.528 -0.018 RESID 205 (D): H 7.480 7.480 7.765 -0.285 RESID 206 (I): N 118.740 118.740 119.545 -0.805 RESID 206 (I): HA 3.410 3.410 3.464 -0.054 RESID 206 (I): H 8.060 8.060 7.507 0.553 RESID 207 (K): N 119.370 119.370 119.652 -0.282 RESID 207 (K): HA 4.030 4.030 4.259 -0.229 RESID 207 (K): H 7.770 7.770 7.752 0.018 RESID 208 (I): N 119.650 119.650 119.704 -0.054 RESID 208 (I): HA 3.600 3.600 3.833 -0.233 RESID 208 (I): H 7.980 7.980 7.115 0.865 RESID 209 (M): N 119.140 119.140 118.924 0.216 RESID 209 (M): HA 3.440 3.440 3.909 -0.469 RESID 209 (M): H 8.790 8.790 8.596 0.194 RESID 210 (E): N 117.300 117.300 118.848 -1.548 RESID 210 (E): HA 3.610 3.610 3.876 -0.266 RESID 210 (E): H 8.570 8.570 8.284 0.286 RESID 211 (R): N 117.920 117.920 119.751 -1.831 RESID 211 (R): HA 4.160 4.160 4.126 0.034 RESID 211 (R): H 7.190 7.190 7.606 -0.416 RESID 212 (V): N 120.210 120.210 117.053 3.157 RESID 212 (V): HA 3.470 3.470 3.659 -0.189 RESID 212 (V): H 8.290 8.290 8.110 0.180 RESID 213 (V): N 119.480 119.480 120.404 -0.924 RESID 213 (V): HA 3.630 3.630 3.698 -0.068 RESID 213 (V): H 9.100 9.100 7.348 1.752 RESID 214 (E): N 121.370 121.370 119.505 1.865 RESID 214 (E): HA 3.540 3.540 3.967 -0.427 RESID 214 (E): H 8.080 8.080 7.615 0.465 RESID 215 (Q): N 114.730 114.730 118.618 -3.888 RESID 215 (Q): HA 3.940 3.940 4.074 -0.134 RESID 215 (Q): H 7.100 7.100 8.562 -1.462 RESID 216 (M): N 119.520 119.520 118.138 1.382 RESID 216 (M): HA 4.110 4.110 4.276 -0.166 RESID 216 (M): H 7.940 7.940 7.829 0.111 RESID 217 (C): N 119.170 119.170 118.353 0.817 RESID 217 (C): HA 4.360 4.360 4.242 0.118 RESID 217 (C): H 9.290 9.290 7.724 1.566 RESID 218 (I): N 123.870 123.870 120.338 3.532 RESID 218 (I): HA 3.490 3.490 3.913 -0.423 RESID 218 (I): H 8.310 8.310 8.493 -0.183 RESID 219 (T): N 118.570 118.570 114.987 3.583 RESID 219 (T): HA 3.890 3.890 4.136 -0.246 RESID 219 (T): H 8.070 8.070 7.837 0.233 RESID 220 (Q): N 122.480 122.480 121.403 1.077 RESID 220 (Q): HA 3.620 3.620 4.265 -0.645 RESID 220 (Q): H 8.780 8.780 7.763 1.017 RESID 221 (Y): N 120.580 120.580 121.617 -1.037 RESID 221 (Y): HA 2.880 2.880 4.240 -1.360 RESID 221 (Y): H 8.600 8.600 7.823 0.777 RESID 222 (Q): N 119.960 119.960 117.717 2.243 RESID 222 (Q): HA 3.710 3.710 3.386 0.324 RESID 222 (Q): H 8.210 8.210 7.857 0.353 RESID 223 (R): N 119.030 119.030 120.214 -1.184 RESID 223 (R): HA 3.950 3.950 3.929 0.021 RESID 223 (R): H 8.030 8.030 7.573 0.457 RESID 224 (E): N 117.750 117.750 118.788 -1.038 RESID 224 (E): HA 4.010 4.010 4.099 -0.089 RESID 224 (E): H 8.300 8.300 7.846 0.454 RESID 225 (S): N 115.030 115.030 116.978 -1.948 RESID 225 (S): HA 3.950 3.950 4.012 -0.062 RESID 225 (S): H 8.310 8.310 8.422 -0.112 RESID 226 (Q): N 120.360 120.360 120.363 -0.003 RESID 226 (Q): HA 4.130 4.130 3.886 0.244 RESID 226 (Q): H 7.620 7.620 7.637 -0.017 RESID 227 (A): N 121.010 121.010 122.413 -1.403 RESID 227 (A): HA 4.140 4.140 4.116 0.024 RESID 227 (A): H 7.590 7.590 7.905 -0.315 RESID 228 (Y): N 118.650 118.650 120.197 -1.547 RESID 228 (Y): HA 4.210 4.210 4.152 0.058 RESID 228 (Y): H 7.910 7.910 7.671 0.239 RESID 229 (Y): N 118.580 118.580 116.781 1.799 RESID 229 (Y): HA 4.340 4.340 3.871 0.469 RESID 229 (Y): H 7.860 7.860 8.638 -0.778 RESID 230 (Q): N 119.830 119.830 117.315 2.515 RESID 230 (Q): HA 4.210 4.210 4.074 0.136 RESID 230 (Q): H 7.910 7.910 7.847 0.063 RESID 231 (R): N 120.880 120.880 120.846 0.034 RESID 231 (R): HA 4.240 4.240 4.121 0.119 RESID 231 (R): H 7.970 7.970 7.969 0.001 RESID 232 (G): N 109.490 109.490 106.874 2.616 RESID 232 (G): H 8.240 8.240 7.555 0.685 RESID 233 (A): N 124.110 124.110 124.054 0.056 RESID 233 (A): HA 4.340 4.340 4.811 -0.471 RESID 233 (A): H 8.070 8.070 7.722 0.348 N HA C CA CB H RESID 94 (L): -2.136 -0.298 ----- ----- ----- -0.374 RESID 95 (V): -3.009 -0.026 ----- ----- ----- -0.191 RESID 96 (P): ----- -0.164 ----- ----- ----- ----- RESID 97 (R): 1.992 0.048 ----- ----- ----- 0.114 RESID 98 (G): 0.631 ----- ----- ----- ----- 0.117 RESID 99 (S): -4.664 0.282 ----- ----- ----- -0.606 RESID 100 (H): 1.549 0.237 ----- ----- ----- 0.101 RESID 101 (M): 3.579 0.321 ----- ----- ----- 0.749 RESID 102 (S): 4.271 0.093 ----- ----- ----- 0.849 RESID 103 (N): 4.065 0.240 ----- ----- ----- 0.667 RESID 104 (K): 2.721 0.374 ----- ----- ----- 0.311 RESID 105 (P): ----- -0.031 ----- ----- ----- ----- RESID 106 (S): 0.996 -0.209 ----- ----- ----- 0.094 RESID 107 (K): -1.336 -0.083 ----- ----- ----- 0.119 RESID 108 (P): ----- 0.019 ----- ----- ----- ----- RESID 109 (K): -1.303 -0.142 ----- ----- ----- 0.088 RESID 110 (T): -2.133 -0.238 ----- ----- ----- -0.030 RESID 111 (N): -4.806 0.077 ----- ----- ----- -0.495 RESID 112 (M): 2.280 0.234 ----- ----- ----- 0.382 RESID 113 (K): 2.770 0.063 ----- ----- ----- 0.651 RESID 114 (H): 3.540 0.079 ----- ----- ----- 0.755 RESID 115 (V): 2.617 -0.111 ----- ----- ----- 0.849 RESID 116 (A): 0.097 -0.357 ----- ----- ----- 0.282 RESID 117 (G): -0.042 ----- ----- ----- ----- -0.110 RESID 118 (A): 1.504 -0.990 ----- ----- ----- -0.873 RESID 119 (A): -0.850 -1.006 ----- ----- ----- -2.151 RESID 120 (A): -0.968 -0.441 ----- ----- ----- -0.156 RESID 121 (A): 0.272 -0.382 ----- ----- ----- -0.079 RESID 122 (G): -2.620 ----- ----- ----- ----- 0.165 RESID 123 (A): -3.722 0.126 ----- ----- ----- -0.491 RESID 124 (V): 0.444 0.121 ----- ----- ----- -0.043 RESID 125 (V): 5.789 0.044 ----- ----- ----- 0.356 RESID 126 (G): 4.188 ----- ----- ----- ----- 0.294 RESID 127 (G): 0.615 ----- ----- ----- ----- 0.701 RESID 128 (L): 1.817 0.300 ----- ----- ----- 0.085 RESID 129 (G): 4.516 ----- ----- ----- ----- 0.307 RESID 130 (G): -1.589 ----- ----- ----- ----- 0.151 RESID 131 (Y): -1.192 -0.081 ----- ----- ----- -0.449 RESID 132 (M): 0.183 -0.167 ----- ----- ----- 0.226 RESID 133 (L): -0.681 -0.085 ----- ----- ----- 0.137 RESID 134 (G): 2.137 ----- ----- ----- ----- 0.798 RESID 135 (S): 0.131 0.001 ----- ----- ----- 0.368 RESID 136 (V): 4.947 -0.702 ----- ----- ----- -0.463 RESID 137 (M): 7.302 0.047 ----- ----- ----- 0.102 RESID 138 (S): 0.209 -0.591 ----- ----- ----- 0.444 RESID 139 (R): 5.786 0.200 ----- ----- ----- 0.242 RESID 140 (P): ----- -0.167 ----- ----- ----- ----- RESID 141 (L): 1.147 0.287 ----- ----- ----- 0.293 RESID 142 (I): 6.978 -0.030 ----- ----- ----- -0.753 RESID 143 (H): 3.609 0.723 ----- ----- ----- -0.065 RESID 144 (F): 5.766 0.010 ----- ----- ----- 1.803 RESID 145 (G): 3.961 ----- ----- ----- ----- 0.701 RESID 146 (N): -3.966 -0.158 ----- ----- ----- -0.699 RESID 147 (D): 2.531 -0.206 ----- ----- ----- 0.158 RESID 148 (Y): -0.483 -0.191 ----- ----- ----- 0.161 RESID 149 (E): 1.691 0.570 ----- ----- ----- -0.071 RESID 150 (D): -1.141 -0.084 ----- ----- ----- 0.324 RESID 151 (R): -0.203 -0.155 ----- ----- ----- -0.205 RESID 152 (Y): 2.159 -0.447 ----- ----- ----- -0.025 RESID 153 (Y): -1.392 -0.137 ----- ----- ----- 0.939 RESID 154 (R): 0.814 -0.027 ----- ----- ----- -0.339 RESID 155 (E): -4.362 -0.108 ----- ----- ----- -0.038 RESID 156 (N): -0.347 0.146 ----- ----- ----- -0.894 RESID 157 (M): -0.291 -0.411 ----- ----- ----- 0.500 RESID 158 (Y): -0.663 -0.069 ----- ----- ----- -0.042 RESID 159 (R): 0.465 0.316 ----- ----- ----- 0.472 RESID 160 (Y): 6.906 0.201 ----- ----- ----- 0.711 RESID 161 (P): ----- -0.154 ----- ----- ----- ----- RESID 162 (N): 0.385 -0.180 ----- ----- ----- 0.054 RESID 163 (Q): -5.094 -0.057 ----- ----- ----- -0.293 RESID 164 (V): -7.920 0.719 ----- ----- ----- 0.033 RESID 165 (Y): -6.803 1.058 ----- ----- ----- 0.409 RESID 166 (Y): -6.733 0.061 ----- ----- ----- -0.291 RESID 168 (P): ----- 0.223 ----- ----- ----- ----- RESID 169 (V): -0.358 -0.179 ----- ----- ----- 0.259 RESID 171 (Q): 1.925 0.252 ----- ----- ----- -0.371 RESID 174 (N): -5.870 ----- ----- ----- ----- ----- RESID 175 (Q): -1.155 ----- ----- ----- ----- -0.095 RESID 176 (N): -1.304 -0.182 ----- ----- ----- -0.252 RESID 177 (N): 3.296 -0.118 ----- ----- ----- 0.891 RESID 179 (V): 4.676 -0.017 ----- ----- ----- 1.208 RESID 180 (H): -2.094 0.076 ----- ----- ----- 0.608 RESID 181 (D): -1.697 0.284 ----- ----- ----- -0.411 RESID 182 (C): 2.221 0.313 ----- ----- ----- 0.628 RESID 183 (V): 2.656 0.079 ----- ----- ----- 1.216 RESID 184 (N): -1.717 -0.229 ----- ----- ----- 0.243 RESID 185 (I): -1.221 -0.052 ----- ----- ----- 1.044 RESID 186 (T): 2.976 -0.118 ----- ----- ----- 0.037 RESID 187 (V): -1.007 -0.073 ----- ----- ----- 1.023 RESID 188 (K): 3.025 -0.019 ----- ----- ----- -0.495 RESID 189 (Q): -1.340 -0.064 ----- ----- ----- 0.489 RESID 190 (H): -2.056 0.029 ----- ----- ----- 0.460 RESID 191 (T): -0.249 -0.154 ----- ----- ----- 0.233 RESID 192 (V): 1.008 0.092 ----- ----- ----- 0.307 RESID 193 (T): 3.383 -0.109 ----- ----- ----- 0.545 RESID 194 (T): 0.139 -0.460 ----- ----- ----- 0.674 RESID 195 (T): -0.193 0.224 ----- ----- ----- 0.506 RESID 196 (T): 2.377 0.025 ----- ----- ----- -0.059 RESID 197 (K): 2.135 -0.027 ----- ----- ----- -0.190 RESID 198 (G): 1.034 ----- ----- ----- ----- -0.258 RESID 199 (E): 0.117 0.184 ----- ----- ----- -0.359 RESID 200 (N): -0.893 0.089 ----- ----- ----- 0.454 RESID 201 (F): 2.241 0.742 ----- ----- ----- 1.323 RESID 202 (T): 2.144 0.299 ----- ----- ----- 1.221 RESID 203 (E): -0.319 -0.231 ----- ----- ----- 0.158 RESID 204 (T): 0.595 -0.396 ----- ----- ----- -0.255 RESID 205 (D): -2.694 -0.018 ----- ----- ----- -0.285 RESID 206 (I): -0.805 -0.054 ----- ----- ----- 0.553 RESID 207 (K): -0.282 -0.229 ----- ----- ----- 0.018 RESID 208 (I): -0.054 -0.233 ----- ----- ----- 0.865 RESID 209 (M): 0.216 -0.469 ----- ----- ----- 0.194 RESID 210 (E): -1.548 -0.266 ----- ----- ----- 0.286 RESID 211 (R): -1.831 0.034 ----- ----- ----- -0.416 RESID 212 (V): 3.157 -0.189 ----- ----- ----- 0.180 RESID 213 (V): -0.924 -0.068 ----- ----- ----- 1.752 RESID 214 (E): 1.865 -0.427 ----- ----- ----- 0.465 RESID 215 (Q): -3.888 -0.134 ----- ----- ----- -1.462 RESID 216 (M): 1.382 -0.166 ----- ----- ----- 0.111 RESID 217 (C): 0.817 0.118 ----- ----- ----- 1.566 RESID 218 (I): 3.532 -0.423 ----- ----- ----- -0.183 RESID 219 (T): 3.583 -0.246 ----- ----- ----- 0.233 RESID 220 (Q): 1.077 -0.645 ----- ----- ----- 1.017 RESID 221 (Y): -1.037 -1.360 ----- ----- ----- 0.777 RESID 222 (Q): 2.243 0.324 ----- ----- ----- 0.353 RESID 223 (R): -1.184 0.021 ----- ----- ----- 0.457 RESID 224 (E): -1.038 -0.089 ----- ----- ----- 0.454 RESID 225 (S): -1.948 -0.062 ----- ----- ----- -0.112 RESID 226 (Q): -0.003 0.244 ----- ----- ----- -0.017 RESID 227 (A): -1.403 0.024 ----- ----- ----- -0.315 RESID 228 (Y): -1.547 0.058 ----- ----- ----- 0.239 RESID 229 (Y): 1.799 0.469 ----- ----- ----- -0.778 RESID 230 (Q): 2.515 0.136 ----- ----- ----- 0.063 RESID 231 (R): 0.034 0.119 ----- ----- ----- 0.001 RESID 232 (G): 2.616 ----- ----- ----- ----- 0.685 RESID 233 (A): 0.056 -0.471 ----- ----- ----- 0.348 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 130 Average Difference: -0.434 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 146 Average Difference: 0.035 +/- 0.310 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: 0.601 ppm Count: 129 Average Difference: -0.192 +/- 0.572 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 110.576 0.014 RESID 93 (G): H 8.400 8.400 8.277 0.123 RESID 94 (L): N 121.810 121.810 123.045 -1.235 RESID 94 (L): HA 4.340 4.340 4.621 -0.281 RESID 94 (L): H 8.090 8.090 8.289 -0.199 RESID 95 (V): N 123.560 123.560 127.056 -3.496 RESID 95 (V): HA 4.360 4.360 4.331 0.029 RESID 95 (V): H 8.190 8.190 8.311 -0.121 RESID 96 (P): HA 4.380 4.380 4.758 -0.378 RESID 97 (R): N 122.050 122.050 118.166 3.884 RESID 97 (R): HA 4.300 4.300 4.665 -0.365 RESID 97 (R): H 8.480 8.480 8.229 0.251 RESID 98 (G): N 110.210 110.210 108.397 1.813 RESID 98 (G): H 8.460 8.460 8.463 -0.003 RESID 99 (S): N 115.420 115.420 118.010 -2.590 RESID 99 (S): HA 4.410 4.410 4.160 0.250 RESID 99 (S): H 8.210 8.210 8.858 -0.648 RESID 100 (H): N 120.680 120.680 118.770 1.910 RESID 100 (H): HA 4.690 4.690 4.312 0.378 RESID 100 (H): H 8.590 8.590 8.811 -0.221 RESID 101 (M): N 121.820 121.820 119.021 2.799 RESID 101 (M): HA 4.460 4.460 4.029 0.431 RESID 101 (M): H 8.360 8.360 7.094 1.266 RESID 102 (S): N 117.190 117.190 113.289 3.901 RESID 102 (S): HA 4.440 4.440 4.262 0.178 RESID 102 (S): H 8.400 8.400 7.784 0.616 RESID 103 (N): N 121.040 121.040 117.835 3.205 RESID 103 (N): HA 4.710 4.710 4.403 0.307 RESID 103 (N): H 8.460 8.460 7.881 0.579 RESID 104 (K): N 122.780 122.780 121.363 1.417 RESID 104 (K): HA 4.580 4.580 4.306 0.274 RESID 104 (K): H 8.260 8.260 8.267 -0.007 RESID 105 (P): HA 4.440 4.440 4.504 -0.064 RESID 106 (S): N 117.000 117.000 112.988 4.012 RESID 106 (S): HA 4.420 4.420 4.741 -0.321 RESID 106 (S): H 8.460 8.460 8.048 0.412 RESID 107 (K): N 124.200 124.200 121.413 2.787 RESID 107 (K): HA 4.600 4.600 4.671 -0.071 RESID 107 (K): H 8.340 8.340 8.469 -0.129 RESID 108 (P): HA 4.410 4.410 4.480 -0.070 RESID 109 (K): N 122.080 122.080 118.565 3.515 RESID 109 (K): HA 4.330 4.330 4.523 -0.193 RESID 109 (K): H 8.520 8.520 8.077 0.443 RESID 110 (T): N 115.310 115.310 114.767 0.543 RESID 110 (T): HA 4.320 4.320 4.496 -0.176 RESID 110 (T): H 8.140 8.140 8.200 -0.060 RESID 111 (N): N 121.370 121.370 122.807 -1.437 RESID 111 (N): HA 4.710 4.710 4.803 -0.093 RESID 111 (N): H 8.540 8.540 8.755 -0.215 RESID 112 (M): N 121.230 121.230 119.644 1.586 RESID 112 (M): HA 4.430 4.430 4.125 0.305 RESID 112 (M): H 8.350 8.350 7.785 0.565 RESID 113 (K): N 122.470 122.470 118.008 4.462 RESID 113 (K): HA 4.240 4.240 4.026 0.214 RESID 113 (K): H 8.300 8.300 8.093 0.207 RESID 114 (H): N 120.610 120.610 116.118 4.492 RESID 114 (H): HA 4.680 4.680 4.731 -0.051 RESID 114 (H): H 8.500 8.500 7.803 0.697 RESID 115 (V): N 122.720 122.720 120.108 2.612 RESID 115 (V): HA 4.090 4.090 4.137 -0.047 RESID 115 (V): H 8.180 8.180 7.566 0.614 RESID 116 (A): N 128.260 128.260 126.828 1.432 RESID 116 (A): HA 4.290 4.290 4.590 -0.300 RESID 116 (A): H 8.460 8.460 8.011 0.449 RESID 117 (G): N 108.680 108.680 108.081 0.599 RESID 117 (G): H 8.370 8.370 8.418 -0.048 RESID 118 (A): N 123.850 123.850 120.740 3.110 RESID 118 (A): HA 4.280 4.280 4.713 -0.433 RESID 118 (A): H 8.150 8.150 8.135 0.015 RESID 119 (A): N 123.270 123.270 122.984 0.286 RESID 119 (A): HA 4.260 4.260 4.671 -0.411 RESID 119 (A): H 8.290 8.290 8.542 -0.252 RESID 120 (A): N 123.360 123.360 122.258 1.102 RESID 120 (A): HA 4.260 4.260 4.695 -0.435 RESID 120 (A): H 8.210 8.210 8.289 -0.079 RESID 121 (A): N 123.300 123.300 124.157 -0.857 RESID 121 (A): HA 4.280 4.280 4.611 -0.331 RESID 121 (A): H 8.230 8.230 8.136 0.094 RESID 122 (G): N 107.910 107.910 108.835 -0.925 RESID 122 (G): H 8.270 8.270 8.860 -0.590 RESID 123 (A): N 123.520 123.520 125.571 -2.051 RESID 123 (A): HA 4.340 4.340 4.202 0.138 RESID 123 (A): H 8.060 8.060 8.226 -0.166 RESID 124 (V): N 119.560 119.560 118.359 1.201 RESID 124 (V): HA 4.110 4.110 3.714 0.396 RESID 124 (V): H 8.120 8.120 8.279 -0.159 RESID 125 (V): N 124.580 124.580 117.278 7.302 RESID 125 (V): HA 4.070 4.070 3.855 0.215 RESID 125 (V): H 8.260 8.260 7.648 0.612 RESID 126 (G): N 113.250 113.250 106.467 6.783 RESID 126 (G): H 8.550 8.550 8.130 0.420 RESID 127 (G): N 108.350 108.350 108.512 -0.162 RESID 127 (G): H 8.260 8.260 8.107 0.153 RESID 128 (L): N 121.710 121.710 118.210 3.500 RESID 128 (L): HA 4.340 4.340 4.396 -0.056 RESID 128 (L): H 8.190 8.190 7.571 0.619 RESID 129 (G): N 109.720 109.720 105.044 4.676 RESID 129 (G): H 8.520 8.520 7.502 1.018 RESID 130 (G): N 109.150 109.150 109.372 -0.222 RESID 130 (G): H 8.360 8.360 8.512 -0.152 RESID 131 (Y): N 117.850 117.850 118.168 -0.318 RESID 131 (Y): HA 4.420 4.420 4.425 -0.005 RESID 131 (Y): H 7.800 7.800 8.256 -0.456 RESID 132 (M): N 121.240 121.240 122.684 -1.444 RESID 132 (M): HA 4.500 4.500 4.524 -0.024 RESID 132 (M): H 9.100 9.100 8.775 0.325 RESID 133 (L): N 121.250 121.250 121.757 -0.507 RESID 133 (L): HA 4.510 4.510 4.455 0.055 RESID 133 (L): H 8.060 8.060 7.533 0.527 RESID 134 (G): N 114.950 114.950 113.260 1.690 RESID 134 (G): H 9.380 9.380 8.599 0.781 RESID 135 (S): N 113.120 113.120 113.883 -0.763 RESID 135 (S): HA 4.430 4.430 4.835 -0.405 RESID 135 (S): H 8.290 8.290 8.704 -0.414 RESID 136 (V): N 121.990 121.990 125.824 -3.834 RESID 136 (V): HA 4.020 4.020 4.345 -0.325 RESID 136 (V): H 8.460 8.460 8.588 -0.128 RESID 137 (M): N 126.190 126.190 121.384 4.806 RESID 137 (M): HA 4.760 4.760 4.813 -0.053 RESID 137 (M): H 8.850 8.850 8.128 0.722 RESID 138 (S): N 116.250 116.250 113.562 2.688 RESID 138 (S): HA 4.310 4.310 4.072 0.238 RESID 138 (S): H 8.400 8.400 8.525 -0.125 RESID 139 (R): N 126.250 126.250 119.421 6.829 RESID 139 (R): HA 4.380 4.380 4.822 -0.442 RESID 139 (R): H 8.620 8.620 7.838 0.782 RESID 140 (P): HA 4.360 4.360 4.643 -0.283 RESID 141 (L): N 125.260 125.260 123.492 1.768 RESID 141 (L): HA 4.560 4.560 4.190 0.370 RESID 141 (L): H 8.690 8.690 8.234 0.456 RESID 142 (I): N 122.170 122.170 116.298 5.872 RESID 142 (I): HA 3.920 3.920 3.650 0.270 RESID 142 (I): H 6.950 6.950 7.535 -0.585 RESID 143 (H): N 121.910 121.910 116.719 5.191 RESID 143 (H): HA 4.920 4.920 4.158 0.762 RESID 143 (H): H 8.310 8.310 8.162 0.148 RESID 144 (F): N 125.270 125.270 119.085 6.185 RESID 144 (F): HA 4.210 4.210 4.188 0.022 RESID 144 (F): H 10.300 10.300 8.625 1.675 RESID 145 (G): N 108.720 108.720 103.970 4.750 RESID 145 (G): H 9.020 9.020 8.647 0.373 RESID 146 (N): N 114.380 114.380 119.880 -5.500 RESID 146 (N): HA 4.850 4.850 4.975 -0.125 RESID 146 (N): H 7.260 7.260 8.021 -0.761 RESID 147 (D): N 123.380 123.380 121.295 2.085 RESID 147 (D): HA 4.420 4.420 4.591 -0.171 RESID 147 (D): H 8.960 8.960 8.908 0.052 RESID 148 (Y): N 120.140 120.140 121.108 -0.968 RESID 148 (Y): HA 4.200 4.200 4.220 -0.020 RESID 148 (Y): H 8.370 8.370 8.385 -0.015 RESID 149 (E): N 119.660 119.660 117.918 1.742 RESID 149 (E): HA 3.520 3.520 2.954 0.566 RESID 149 (E): H 8.320 8.320 8.552 -0.232 RESID 150 (D): N 118.310 118.310 119.461 -1.151 RESID 150 (D): HA 4.670 4.670 4.714 -0.044 RESID 150 (D): H 7.970 7.970 7.685 0.285 RESID 151 (R): N 120.130 120.130 120.390 -0.260 RESID 151 (R): HA 3.990 3.990 4.173 -0.183 RESID 151 (R): H 8.080 8.080 8.105 -0.025 RESID 152 (Y): N 121.200 121.200 119.653 1.547 RESID 152 (Y): HA 3.830 3.830 4.537 -0.707 RESID 152 (Y): H 8.460 8.460 8.665 -0.205 RESID 153 (Y): N 119.240 119.240 120.514 -1.274 RESID 153 (Y): HA 4.280 4.280 4.450 -0.170 RESID 153 (Y): H 8.830 8.830 8.259 0.571 RESID 154 (R): N 116.810 116.810 117.490 -0.680 RESID 154 (R): HA 3.670 3.670 3.906 -0.236 RESID 154 (R): H 7.620 7.620 7.550 0.070 RESID 155 (E): N 115.700 115.700 119.915 -4.215 RESID 155 (E): HA 4.080 4.080 4.088 -0.008 RESID 155 (E): H 7.980 7.980 8.080 -0.100 RESID 156 (N): N 115.130 115.130 115.756 -0.626 RESID 156 (N): HA 4.590 4.590 4.625 -0.035 RESID 156 (N): H 7.560 7.560 8.319 -0.759 RESID 157 (M): N 120.070 120.070 119.946 0.124 RESID 157 (M): HA 3.650 3.650 4.015 -0.365 RESID 157 (M): H 7.570 7.570 7.285 0.285 RESID 158 (Y): N 114.540 114.540 114.503 0.037 RESID 158 (Y): HA 4.200 4.200 4.360 -0.160 RESID 158 (Y): H 7.560 7.560 7.926 -0.366 RESID 159 (R): N 118.870 118.870 119.112 -0.242 RESID 159 (R): HA 4.060 4.060 3.536 0.524 RESID 159 (R): H 7.550 7.550 7.180 0.370 RESID 160 (Y): N 120.320 120.320 113.542 6.778 RESID 160 (Y): HA 4.950 4.950 4.917 0.033 RESID 160 (Y): H 7.450 7.450 6.707 0.743 RESID 161 (P): HA 4.400 4.400 4.534 -0.134 RESID 162 (N): N 115.510 115.510 116.981 -1.471 RESID 162 (N): HA 4.640 4.640 4.886 -0.246 RESID 162 (N): H 8.540 8.540 8.593 -0.053 RESID 163 (Q): N 112.990 112.990 116.968 -3.978 RESID 163 (Q): HA 4.510 4.510 4.549 -0.039 RESID 163 (Q): H 7.300 7.300 7.605 -0.305 RESID 164 (V): N 112.650 112.650 121.164 -8.514 RESID 164 (V): HA 4.910 4.910 4.235 0.675 RESID 164 (V): H 8.590 8.590 8.207 0.383 RESID 165 (Y): N 121.200 121.200 127.175 -5.975 RESID 165 (Y): HA 5.560 5.560 4.467 1.093 RESID 165 (Y): H 8.440 8.440 8.451 -0.011 RESID 166 (Y): N 111.090 111.090 121.214 -10.124 RESID 166 (Y): HA 4.800 4.800 5.055 -0.255 RESID 166 (Y): H 8.580 8.580 8.561 0.019 RESID 168 (P): HA 4.580 4.580 4.466 0.114 RESID 169 (V): N 119.110 119.110 121.483 -2.373 RESID 169 (V): HA 4.230 4.230 3.790 0.440 RESID 169 (V): H 8.580 8.580 8.333 0.247 RESID 171 (Q): N 120.290 120.290 117.110 3.180 RESID 171 (Q): HA 4.420 4.420 3.977 0.443 RESID 171 (Q): H 7.940 7.940 8.325 -0.385 RESID 174 (N): N 113.430 113.430 120.537 -7.107 RESID 175 (Q): N 119.880 119.880 122.938 -3.058 RESID 175 (Q): H 8.620 8.620 8.843 -0.223 RESID 176 (N): N 117.320 117.320 115.143 2.177 RESID 176 (N): HA 4.210 4.210 4.463 -0.253 RESID 176 (N): H 8.410 8.410 8.633 -0.223 RESID 177 (N): N 118.520 118.520 116.274 2.246 RESID 177 (N): HA 4.560 4.560 4.367 0.193 RESID 177 (N): H 8.580 8.580 8.578 0.002 RESID 179 (V): N 120.290 120.290 118.177 2.113 RESID 179 (V): HA 3.440 3.440 3.698 -0.258 RESID 179 (V): H 8.900 8.900 7.712 1.188 RESID 180 (H): N 116.690 116.690 118.921 -2.231 RESID 180 (H): HA 4.320 4.320 4.200 0.120 RESID 180 (H): H 8.380 8.380 8.511 -0.131 RESID 181 (D): N 118.460 118.460 120.109 -1.649 RESID 181 (D): HA 4.550 4.550 4.389 0.161 RESID 181 (D): H 7.480 7.480 7.951 -0.471 RESID 182 (C): N 119.160 119.160 119.466 -0.306 RESID 182 (C): HA 4.690 4.690 4.146 0.544 RESID 182 (C): H 8.070 8.070 7.406 0.664 RESID 183 (V): N 124.520 124.520 119.467 5.053 RESID 183 (V): HA 3.660 3.660 3.654 0.006 RESID 183 (V): H 9.200 9.200 7.619 1.581 RESID 184 (N): N 116.560 116.560 120.124 -3.564 RESID 184 (N): HA 4.300 4.300 4.388 -0.088 RESID 184 (N): H 7.650 7.650 7.660 -0.010 RESID 185 (I): N 117.930 117.930 118.291 -0.361 RESID 185 (I): HA 3.760 3.760 3.802 -0.042 RESID 185 (I): H 8.600 8.600 7.980 0.620 RESID 186 (T): N 118.220 118.220 116.224 1.996 RESID 186 (T): HA 4.070 4.070 4.063 0.007 RESID 186 (T): H 8.150 8.150 7.620 0.530 RESID 187 (V): N 120.970 120.970 121.891 -0.921 RESID 187 (V): HA 3.590 3.590 3.698 -0.108 RESID 187 (V): H 8.780 8.780 8.119 0.661 RESID 188 (K): N 121.550 121.550 118.836 2.714 RESID 188 (K): HA 4.040 4.040 4.074 -0.034 RESID 188 (K): H 7.870 7.870 7.929 -0.059 RESID 189 (Q): N 117.000 117.000 117.489 -0.489 RESID 189 (Q): HA 4.040 4.040 4.104 -0.064 RESID 189 (Q): H 8.520 8.520 8.413 0.107 RESID 190 (H): N 118.710 118.710 121.582 -2.872 RESID 190 (H): HA 4.580 4.580 4.520 0.060 RESID 190 (H): H 8.310 8.310 8.055 0.255 RESID 191 (T): N 113.400 113.400 114.484 -1.084 RESID 191 (T): HA 4.080 4.080 3.714 0.366 RESID 191 (T): H 8.250 8.250 8.111 0.139 RESID 192 (V): N 122.660 122.660 122.011 0.649 RESID 192 (V): HA 3.940 3.940 3.762 0.178 RESID 192 (V): H 8.060 8.060 7.665 0.395 RESID 193 (T): N 115.560 115.560 112.721 2.839 RESID 193 (T): HA 4.130 4.130 4.148 -0.018 RESID 193 (T): H 8.190 8.190 8.064 0.126 RESID 194 (T): N 115.140 115.140 116.440 -1.300 RESID 194 (T): HA 4.080 4.080 4.567 -0.487 RESID 194 (T): H 7.970 7.970 8.048 -0.078 RESID 195 (T): N 117.160 117.160 116.934 0.226 RESID 195 (T): HA 4.370 4.370 4.137 0.233 RESID 195 (T): H 8.170 8.170 7.477 0.693 RESID 196 (T): N 116.530 116.530 114.066 2.464 RESID 196 (T): HA 4.180 4.180 4.098 0.082 RESID 196 (T): H 7.940 7.940 7.909 0.031 RESID 197 (K): N 120.250 120.250 118.944 1.306 RESID 197 (K): HA 4.360 4.360 4.323 0.037 RESID 197 (K): H 7.620 7.620 7.786 -0.166 RESID 198 (G): N 108.170 108.170 107.664 0.506 RESID 198 (G): H 7.980 7.980 8.038 -0.058 RESID 199 (E): N 120.080 120.080 120.230 -0.150 RESID 199 (E): HA 4.270 4.270 4.008 0.262 RESID 199 (E): H 7.580 7.580 8.108 -0.528 RESID 200 (N): N 119.220 119.220 121.656 -2.436 RESID 200 (N): HA 4.700 4.700 4.623 0.077 RESID 200 (N): H 8.460 8.460 7.978 0.482 RESID 201 (F): N 121.600 121.600 120.534 1.066 RESID 201 (F): HA 5.230 5.230 4.408 0.822 RESID 201 (F): H 8.620 8.620 7.457 1.163 RESID 202 (T): N 115.650 115.650 111.997 3.653 RESID 202 (T): HA 4.620 4.620 4.493 0.127 RESID 202 (T): H 9.630 9.630 8.241 1.389 RESID 203 (E): N 119.650 119.650 118.570 1.080 RESID 203 (E): HA 4.030 4.030 4.230 -0.200 RESID 203 (E): H 9.090 9.090 8.837 0.253 RESID 204 (T): N 116.320 116.320 115.587 0.733 RESID 204 (T): HA 3.780 3.780 4.147 -0.367 RESID 204 (T): H 7.910 7.910 8.045 -0.135 RESID 205 (D): N 119.310 119.310 122.729 -3.419 RESID 205 (D): HA 4.510 4.510 4.510 -0.000 RESID 205 (D): H 7.480 7.480 7.856 -0.376 RESID 206 (I): N 118.740 118.740 118.623 0.117 RESID 206 (I): HA 3.410 3.410 3.591 -0.181 RESID 206 (I): H 8.060 8.060 7.463 0.597 RESID 207 (K): N 119.370 119.370 119.632 -0.262 RESID 207 (K): HA 4.030 4.030 4.105 -0.075 RESID 207 (K): H 7.770 7.770 7.830 -0.060 RESID 208 (I): N 119.650 119.650 120.214 -0.564 RESID 208 (I): HA 3.600 3.600 3.860 -0.260 RESID 208 (I): H 7.980 7.980 7.591 0.389 RESID 209 (M): N 119.140 119.140 118.950 0.190 RESID 209 (M): HA 3.440 3.440 3.636 -0.196 RESID 209 (M): H 8.790 8.790 7.998 0.792 RESID 210 (E): N 117.300 117.300 120.222 -2.922 RESID 210 (E): HA 3.610 3.610 3.938 -0.328 RESID 210 (E): H 8.570 8.570 7.830 0.740 RESID 211 (R): N 117.920 117.920 118.111 -0.191 RESID 211 (R): HA 4.160 4.160 4.186 -0.026 RESID 211 (R): H 7.190 7.190 7.649 -0.459 RESID 212 (V): N 120.210 120.210 120.973 -0.763 RESID 212 (V): HA 3.470 3.470 3.736 -0.266 RESID 212 (V): H 8.290 8.290 8.411 -0.121 RESID 213 (V): N 119.480 119.480 119.421 0.059 RESID 213 (V): HA 3.630 3.630 3.746 -0.116 RESID 213 (V): H 9.100 9.100 8.044 1.056 RESID 214 (E): N 121.370 121.370 118.928 2.442 RESID 214 (E): HA 3.540 3.540 4.070 -0.530 RESID 214 (E): H 8.080 8.080 7.581 0.499 RESID 215 (Q): N 114.730 114.730 118.269 -3.539 RESID 215 (Q): HA 3.940 3.940 4.109 -0.169 RESID 215 (Q): H 7.100 7.100 7.689 -0.589 RESID 216 (M): N 119.520 119.520 117.134 2.386 RESID 216 (M): HA 4.110 4.110 4.298 -0.188 RESID 216 (M): H 7.940 7.940 7.756 0.184 RESID 217 (C): N 119.170 119.170 118.071 1.099 RESID 217 (C): HA 4.360 4.360 4.334 0.026 RESID 217 (C): H 9.290 9.290 7.867 1.423 RESID 218 (I): N 123.870 123.870 120.281 3.589 RESID 218 (I): HA 3.490 3.490 3.829 -0.339 RESID 218 (I): H 8.310 8.310 7.961 0.349 RESID 219 (T): N 118.570 118.570 115.073 3.497 RESID 219 (T): HA 3.890 3.890 4.048 -0.158 RESID 219 (T): H 8.070 8.070 7.885 0.185 RESID 220 (Q): N 122.480 122.480 120.877 1.603 RESID 220 (Q): HA 3.620 3.620 4.216 -0.596 RESID 220 (Q): H 8.780 8.780 7.876 0.904 RESID 221 (Y): N 120.580 120.580 122.067 -1.487 RESID 221 (Y): HA 2.880 2.880 4.157 -1.277 RESID 221 (Y): H 8.600 8.600 7.735 0.865 RESID 222 (Q): N 119.960 119.960 118.355 1.605 RESID 222 (Q): HA 3.710 3.710 3.760 -0.050 RESID 222 (Q): H 8.210 8.210 7.871 0.339 RESID 223 (R): N 119.030 119.030 119.738 -0.708 RESID 223 (R): HA 3.950 3.950 3.938 0.012 RESID 223 (R): H 8.030 8.030 7.813 0.217 RESID 224 (E): N 117.750 117.750 118.139 -0.389 RESID 224 (E): HA 4.010 4.010 4.066 -0.056 RESID 224 (E): H 8.300 8.300 7.747 0.553 RESID 225 (S): N 115.030 115.030 116.789 -1.759 RESID 225 (S): HA 3.950 3.950 3.871 0.079 RESID 225 (S): H 8.310 8.310 8.148 0.162 RESID 226 (Q): N 120.360 120.360 120.635 -0.275 RESID 226 (Q): HA 4.130 4.130 3.906 0.224 RESID 226 (Q): H 7.620 7.620 7.879 -0.259 RESID 227 (A): N 121.010 121.010 122.088 -1.078 RESID 227 (A): HA 4.140 4.140 4.123 0.017 RESID 227 (A): H 7.590 7.590 7.773 -0.183 RESID 228 (Y): N 118.650 118.650 120.353 -1.703 RESID 228 (Y): HA 4.210 4.210 4.116 0.094 RESID 228 (Y): H 7.910 7.910 7.617 0.293 RESID 229 (Y): N 118.580 118.580 118.102 0.478 RESID 229 (Y): HA 4.340 4.340 3.767 0.573 RESID 229 (Y): H 7.860 7.860 9.030 -1.170 RESID 230 (Q): N 119.830 119.830 116.422 3.408 RESID 230 (Q): HA 4.210 4.210 4.205 0.005 RESID 230 (Q): H 7.910 7.910 7.619 0.291 RESID 231 (R): N 120.880 120.880 118.589 2.291 RESID 231 (R): HA 4.240 4.240 4.119 0.121 RESID 231 (R): H 7.970 7.970 8.172 -0.202 RESID 232 (G): N 109.490 109.490 106.797 2.693 RESID 232 (G): H 8.240 8.240 8.116 0.124 RESID 233 (A): N 124.110 124.110 123.628 0.482 RESID 233 (A): HA 4.340 4.340 4.509 -0.169 RESID 233 (A): H 8.070 8.070 7.589 0.481 N HA C CA CB H RESID 94 (L): -1.235 -0.281 ----- ----- ----- -0.199 RESID 95 (V): -3.496 0.029 ----- ----- ----- -0.121 RESID 96 (P): ----- -0.378 ----- ----- ----- ----- RESID 97 (R): 3.884 -0.365 ----- ----- ----- 0.251 RESID 98 (G): 1.813 ----- ----- ----- ----- -0.003 RESID 99 (S): -2.590 0.250 ----- ----- ----- -0.648 RESID 100 (H): 1.910 0.378 ----- ----- ----- -0.221 RESID 101 (M): 2.799 0.431 ----- ----- ----- 1.266 RESID 102 (S): 3.901 0.178 ----- ----- ----- 0.616 RESID 103 (N): 3.205 0.307 ----- ----- ----- 0.579 RESID 104 (K): 1.417 0.274 ----- ----- ----- -0.007 RESID 105 (P): ----- -0.064 ----- ----- ----- ----- RESID 106 (S): 4.012 -0.321 ----- ----- ----- 0.412 RESID 107 (K): 2.787 -0.071 ----- ----- ----- -0.129 RESID 108 (P): ----- -0.070 ----- ----- ----- ----- RESID 109 (K): 3.515 -0.193 ----- ----- ----- 0.443 RESID 110 (T): 0.543 -0.176 ----- ----- ----- -0.060 RESID 111 (N): -1.437 -0.093 ----- ----- ----- -0.215 RESID 112 (M): 1.586 0.305 ----- ----- ----- 0.565 RESID 113 (K): 4.462 0.214 ----- ----- ----- 0.207 RESID 114 (H): 4.492 -0.051 ----- ----- ----- 0.697 RESID 115 (V): 2.612 -0.047 ----- ----- ----- 0.614 RESID 116 (A): 1.432 -0.300 ----- ----- ----- 0.449 RESID 117 (G): 0.599 ----- ----- ----- ----- -0.048 RESID 118 (A): 3.110 -0.433 ----- ----- ----- 0.015 RESID 119 (A): 0.286 -0.411 ----- ----- ----- -0.252 RESID 120 (A): 1.102 -0.435 ----- ----- ----- -0.079 RESID 121 (A): -0.857 -0.331 ----- ----- ----- 0.094 RESID 122 (G): -0.925 ----- ----- ----- ----- -0.590 RESID 123 (A): -2.051 0.138 ----- ----- ----- -0.166 RESID 124 (V): 1.201 0.396 ----- ----- ----- -0.159 RESID 125 (V): 7.302 0.215 ----- ----- ----- 0.612 RESID 126 (G): 6.783 ----- ----- ----- ----- 0.420 RESID 127 (G): -0.162 ----- ----- ----- ----- 0.153 RESID 128 (L): 3.500 -0.056 ----- ----- ----- 0.619 RESID 129 (G): 4.676 ----- ----- ----- ----- 1.018 RESID 130 (G): -0.222 ----- ----- ----- ----- -0.152 RESID 131 (Y): -0.318 -0.005 ----- ----- ----- -0.456 RESID 132 (M): -1.444 -0.024 ----- ----- ----- 0.325 RESID 133 (L): -0.507 0.055 ----- ----- ----- 0.527 RESID 134 (G): 1.690 ----- ----- ----- ----- 0.781 RESID 135 (S): -0.763 -0.405 ----- ----- ----- -0.414 RESID 136 (V): -3.834 -0.325 ----- ----- ----- -0.128 RESID 137 (M): 4.806 -0.053 ----- ----- ----- 0.722 RESID 138 (S): 2.688 0.238 ----- ----- ----- -0.125 RESID 139 (R): 6.829 -0.442 ----- ----- ----- 0.782 RESID 140 (P): ----- -0.283 ----- ----- ----- ----- RESID 141 (L): 1.768 0.370 ----- ----- ----- 0.456 RESID 142 (I): 5.872 0.270 ----- ----- ----- -0.585 RESID 143 (H): 5.191 0.762 ----- ----- ----- 0.148 RESID 144 (F): 6.185 0.022 ----- ----- ----- 1.675 RESID 145 (G): 4.750 ----- ----- ----- ----- 0.373 RESID 146 (N): -5.500 -0.125 ----- ----- ----- -0.761 RESID 147 (D): 2.085 -0.171 ----- ----- ----- 0.052 RESID 148 (Y): -0.968 -0.020 ----- ----- ----- -0.015 RESID 149 (E): 1.742 0.566 ----- ----- ----- -0.232 RESID 150 (D): -1.151 -0.044 ----- ----- ----- 0.285 RESID 151 (R): -0.260 -0.183 ----- ----- ----- -0.025 RESID 152 (Y): 1.547 -0.707 ----- ----- ----- -0.205 RESID 153 (Y): -1.274 -0.170 ----- ----- ----- 0.571 RESID 154 (R): -0.680 -0.236 ----- ----- ----- 0.070 RESID 155 (E): -4.215 -0.008 ----- ----- ----- -0.100 RESID 156 (N): -0.626 -0.035 ----- ----- ----- -0.759 RESID 157 (M): 0.124 -0.365 ----- ----- ----- 0.285 RESID 158 (Y): 0.037 -0.160 ----- ----- ----- -0.366 RESID 159 (R): -0.242 0.524 ----- ----- ----- 0.370 RESID 160 (Y): 6.778 0.033 ----- ----- ----- 0.743 RESID 161 (P): ----- -0.134 ----- ----- ----- ----- RESID 162 (N): -1.471 -0.246 ----- ----- ----- -0.053 RESID 163 (Q): -3.978 -0.039 ----- ----- ----- -0.305 RESID 164 (V): -8.514 0.675 ----- ----- ----- 0.383 RESID 165 (Y): -5.975 1.093 ----- ----- ----- -0.011 RESID 166 (Y): -10.124 -0.255 ----- ----- ----- 0.019 RESID 168 (P): ----- 0.114 ----- ----- ----- ----- RESID 169 (V): -2.373 0.440 ----- ----- ----- 0.247 RESID 171 (Q): 3.180 0.443 ----- ----- ----- -0.385 RESID 174 (N): -7.107 ----- ----- ----- ----- ----- RESID 175 (Q): -3.058 ----- ----- ----- ----- -0.223 RESID 176 (N): 2.177 -0.253 ----- ----- ----- -0.223 RESID 177 (N): 2.246 0.193 ----- ----- ----- 0.002 RESID 179 (V): 2.113 -0.258 ----- ----- ----- 1.188 RESID 180 (H): -2.231 0.120 ----- ----- ----- -0.131 RESID 181 (D): -1.649 0.161 ----- ----- ----- -0.471 RESID 182 (C): -0.306 0.544 ----- ----- ----- 0.664 RESID 183 (V): 5.053 0.006 ----- ----- ----- 1.581 RESID 184 (N): -3.564 -0.088 ----- ----- ----- -0.010 RESID 185 (I): -0.361 -0.042 ----- ----- ----- 0.620 RESID 186 (T): 1.996 0.007 ----- ----- ----- 0.530 RESID 187 (V): -0.921 -0.108 ----- ----- ----- 0.661 RESID 188 (K): 2.714 -0.034 ----- ----- ----- -0.059 RESID 189 (Q): -0.489 -0.064 ----- ----- ----- 0.107 RESID 190 (H): -2.872 0.060 ----- ----- ----- 0.255 RESID 191 (T): -1.084 0.366 ----- ----- ----- 0.139 RESID 192 (V): 0.649 0.178 ----- ----- ----- 0.395 RESID 193 (T): 2.839 -0.018 ----- ----- ----- 0.126 RESID 194 (T): -1.300 -0.487 ----- ----- ----- -0.078 RESID 195 (T): 0.226 0.233 ----- ----- ----- 0.693 RESID 196 (T): 2.464 0.082 ----- ----- ----- 0.031 RESID 197 (K): 1.306 0.037 ----- ----- ----- -0.166 RESID 198 (G): 0.506 ----- ----- ----- ----- -0.058 RESID 199 (E): -0.150 0.262 ----- ----- ----- -0.528 RESID 200 (N): -2.436 0.077 ----- ----- ----- 0.482 RESID 201 (F): 1.066 0.822 ----- ----- ----- 1.163 RESID 202 (T): 3.653 0.127 ----- ----- ----- 1.389 RESID 203 (E): 1.080 -0.200 ----- ----- ----- 0.253 RESID 204 (T): 0.733 -0.367 ----- ----- ----- -0.135 RESID 205 (D): -3.419 -0.000 ----- ----- ----- -0.376 RESID 206 (I): 0.117 -0.181 ----- ----- ----- 0.597 RESID 207 (K): -0.262 -0.075 ----- ----- ----- -0.060 RESID 208 (I): -0.564 -0.260 ----- ----- ----- 0.389 RESID 209 (M): 0.190 -0.196 ----- ----- ----- 0.792 RESID 210 (E): -2.922 -0.328 ----- ----- ----- 0.740 RESID 211 (R): -0.191 -0.026 ----- ----- ----- -0.459 RESID 212 (V): -0.763 -0.266 ----- ----- ----- -0.121 RESID 213 (V): 0.059 -0.116 ----- ----- ----- 1.056 RESID 214 (E): 2.442 -0.530 ----- ----- ----- 0.499 RESID 215 (Q): -3.539 -0.169 ----- ----- ----- -0.589 RESID 216 (M): 2.386 -0.188 ----- ----- ----- 0.184 RESID 217 (C): 1.099 0.026 ----- ----- ----- 1.423 RESID 218 (I): 3.589 -0.339 ----- ----- ----- 0.349 RESID 219 (T): 3.497 -0.158 ----- ----- ----- 0.185 RESID 220 (Q): 1.603 -0.596 ----- ----- ----- 0.904 RESID 221 (Y): -1.487 -1.277 ----- ----- ----- 0.865 RESID 222 (Q): 1.605 -0.050 ----- ----- ----- 0.339 RESID 223 (R): -0.708 0.012 ----- ----- ----- 0.217 RESID 224 (E): -0.389 -0.056 ----- ----- ----- 0.553 RESID 225 (S): -1.759 0.079 ----- ----- ----- 0.162 RESID 226 (Q): -0.275 0.224 ----- ----- ----- -0.259 RESID 227 (A): -1.078 0.017 ----- ----- ----- -0.183 RESID 228 (Y): -1.703 0.094 ----- ----- ----- 0.293 RESID 229 (Y): 0.478 0.573 ----- ----- ----- -1.170 RESID 230 (Q): 3.408 0.005 ----- ----- ----- 0.291 RESID 231 (R): 2.291 0.121 ----- ----- ----- -0.202 RESID 232 (G): 2.693 ----- ----- ----- ----- 0.124 RESID 233 (A): 0.482 -0.169 ----- ----- ----- 0.481 DATA CS_STAT_INFO N RMS: 3.026 ppm Count: 130 Average Difference: -0.548 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 146 Average Difference: 0.008 +/- 0.307 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: 0.534 ppm Count: 129 Average Difference: -0.195 +/- 0.499 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 115.053 -4.463 RESID 93 (G): H 8.400 8.400 8.297 0.103 RESID 94 (L): N 121.810 121.810 122.883 -1.073 RESID 94 (L): HA 4.340 4.340 4.655 -0.315 RESID 94 (L): H 8.090 8.090 8.291 -0.201 RESID 95 (V): N 123.560 123.560 124.650 -1.090 RESID 95 (V): HA 4.360 4.360 4.455 -0.095 RESID 95 (V): H 8.190 8.190 8.007 0.183 RESID 96 (P): HA 4.380 4.380 4.592 -0.212 RESID 97 (R): N 122.050 122.050 122.661 -0.611 RESID 97 (R): HA 4.300 4.300 4.513 -0.213 RESID 97 (R): H 8.480 8.480 8.724 -0.244 RESID 98 (G): N 110.210 110.210 112.530 -2.320 RESID 98 (G): H 8.460 8.460 7.747 0.713 RESID 99 (S): N 115.420 115.420 117.848 -2.428 RESID 99 (S): HA 4.410 4.410 4.104 0.306 RESID 99 (S): H 8.210 8.210 8.578 -0.368 RESID 100 (H): N 120.680 120.680 119.468 1.212 RESID 100 (H): HA 4.690 4.690 4.395 0.295 RESID 100 (H): H 8.590 8.590 8.061 0.529 RESID 101 (M): N 121.820 121.820 120.872 0.948 RESID 101 (M): HA 4.460 4.460 4.267 0.193 RESID 101 (M): H 8.360 8.360 8.284 0.076 RESID 102 (S): N 117.190 117.190 112.413 4.777 RESID 102 (S): HA 4.440 4.440 4.261 0.179 RESID 102 (S): H 8.400 8.400 7.835 0.565 RESID 103 (N): N 121.040 121.040 119.918 1.122 RESID 103 (N): HA 4.710 4.710 4.411 0.299 RESID 103 (N): H 8.460 8.460 8.079 0.381 RESID 104 (K): N 122.780 122.780 118.036 4.744 RESID 104 (K): HA 4.580 4.580 4.305 0.275 RESID 104 (K): H 8.260 8.260 7.696 0.564 RESID 105 (P): HA 4.440 4.440 4.441 -0.001 RESID 106 (S): N 117.000 117.000 121.278 -4.278 RESID 106 (S): HA 4.420 4.420 4.472 -0.052 RESID 106 (S): H 8.460 8.460 8.261 0.199 RESID 107 (K): N 124.200 124.200 125.355 -1.155 RESID 107 (K): HA 4.600 4.600 4.698 -0.098 RESID 107 (K): H 8.340 8.340 7.915 0.425 RESID 108 (P): HA 4.410 4.410 4.426 -0.016 RESID 109 (K): N 122.080 122.080 125.089 -3.009 RESID 109 (K): HA 4.330 4.330 4.308 0.022 RESID 109 (K): H 8.520 8.520 8.559 -0.039 RESID 110 (T): N 115.310 115.310 118.628 -3.318 RESID 110 (T): HA 4.320 4.320 4.520 -0.200 RESID 110 (T): H 8.140 8.140 8.334 -0.194 RESID 111 (N): N 121.370 121.370 123.266 -1.896 RESID 111 (N): HA 4.710 4.710 4.740 -0.030 RESID 111 (N): H 8.540 8.540 8.596 -0.056 RESID 112 (M): N 121.230 121.230 118.395 2.835 RESID 112 (M): HA 4.430 4.430 4.170 0.260 RESID 112 (M): H 8.350 8.350 8.184 0.166 RESID 113 (K): N 122.470 122.470 118.886 3.584 RESID 113 (K): HA 4.240 4.240 4.123 0.117 RESID 113 (K): H 8.300 8.300 8.573 -0.273 RESID 114 (H): N 120.610 120.610 117.592 3.018 RESID 114 (H): HA 4.680 4.680 4.570 0.110 RESID 114 (H): H 8.500 8.500 7.455 1.045 RESID 115 (V): N 122.720 122.720 120.490 2.230 RESID 115 (V): HA 4.090 4.090 3.911 0.179 RESID 115 (V): H 8.180 8.180 7.273 0.907 RESID 116 (A): N 128.260 128.260 131.334 -3.074 RESID 116 (A): HA 4.290 4.290 4.379 -0.089 RESID 116 (A): H 8.460 8.460 8.284 0.176 RESID 117 (G): N 108.680 108.680 106.660 2.020 RESID 117 (G): H 8.370 8.370 8.137 0.233 RESID 118 (A): N 123.850 123.850 125.203 -1.353 RESID 118 (A): HA 4.280 4.280 4.987 -0.707 RESID 118 (A): H 8.150 8.150 8.288 -0.138 RESID 119 (A): N 123.270 123.270 124.921 -1.651 RESID 119 (A): HA 4.260 4.260 4.387 -0.127 RESID 119 (A): H 8.290 8.290 8.473 -0.183 RESID 120 (A): N 123.360 123.360 124.031 -0.671 RESID 120 (A): HA 4.260 4.260 4.927 -0.667 RESID 120 (A): H 8.210 8.210 8.489 -0.279 RESID 121 (A): N 123.300 123.300 123.322 -0.022 RESID 121 (A): HA 4.280 4.280 4.572 -0.292 RESID 121 (A): H 8.230 8.230 8.326 -0.096 RESID 122 (G): N 107.910 107.910 106.941 0.969 RESID 122 (G): H 8.270 8.270 8.319 -0.049 RESID 123 (A): N 123.520 123.520 123.143 0.377 RESID 123 (A): HA 4.340 4.340 4.282 0.058 RESID 123 (A): H 8.060 8.060 8.203 -0.143 RESID 124 (V): N 119.560 119.560 119.795 -0.235 RESID 124 (V): HA 4.110 4.110 3.700 0.410 RESID 124 (V): H 8.120 8.120 7.999 0.121 RESID 125 (V): N 124.580 124.580 117.764 6.816 RESID 125 (V): HA 4.070 4.070 3.816 0.254 RESID 125 (V): H 8.260 8.260 8.035 0.225 RESID 126 (G): N 113.250 113.250 109.648 3.602 RESID 126 (G): H 8.550 8.550 7.539 1.011 RESID 127 (G): N 108.350 108.350 107.880 0.470 RESID 127 (G): H 8.260 8.260 7.750 0.510 RESID 128 (L): N 121.710 121.710 119.492 2.218 RESID 128 (L): HA 4.340 4.340 3.913 0.427 RESID 128 (L): H 8.190 8.190 7.617 0.573 RESID 129 (G): N 109.720 109.720 105.776 3.944 RESID 129 (G): H 8.520 8.520 7.672 0.848 RESID 130 (G): N 109.150 109.150 109.660 -0.510 RESID 130 (G): H 8.360 8.360 8.456 -0.096 RESID 131 (Y): N 117.850 117.850 117.881 -0.031 RESID 131 (Y): HA 4.420 4.420 4.255 0.165 RESID 131 (Y): H 7.800 7.800 8.002 -0.202 RESID 132 (M): N 121.240 121.240 121.417 -0.177 RESID 132 (M): HA 4.500 4.500 4.586 -0.086 RESID 132 (M): H 9.100 9.100 8.979 0.121 RESID 133 (L): N 121.250 121.250 121.275 -0.025 RESID 133 (L): HA 4.510 4.510 4.448 0.062 RESID 133 (L): H 8.060 8.060 7.710 0.350 RESID 134 (G): N 114.950 114.950 111.517 3.433 RESID 134 (G): H 9.380 9.380 9.040 0.340 RESID 135 (S): N 113.120 113.120 114.941 -1.821 RESID 135 (S): HA 4.430 4.430 4.661 -0.231 RESID 135 (S): H 8.290 8.290 8.134 0.156 RESID 136 (V): N 121.990 121.990 122.828 -0.838 RESID 136 (V): HA 4.020 4.020 4.485 -0.465 RESID 136 (V): H 8.460 8.460 8.013 0.447 RESID 137 (M): N 126.190 126.190 115.537 10.653 RESID 137 (M): HA 4.760 4.760 4.690 0.070 RESID 137 (M): H 8.850 8.850 8.093 0.757 RESID 138 (S): N 116.250 116.250 115.613 0.637 RESID 138 (S): HA 4.310 4.310 4.637 -0.327 RESID 138 (S): H 8.400 8.400 7.759 0.641 RESID 139 (R): N 126.250 126.250 120.353 5.897 RESID 139 (R): HA 4.380 4.380 4.266 0.114 RESID 139 (R): H 8.620 8.620 8.588 0.032 RESID 140 (P): HA 4.360 4.360 4.599 -0.239 RESID 141 (L): N 125.260 125.260 125.130 0.130 RESID 141 (L): HA 4.560 4.560 3.818 0.742 RESID 141 (L): H 8.690 8.690 8.391 0.299 RESID 142 (I): N 122.170 122.170 116.793 5.377 RESID 142 (I): HA 3.920 3.920 3.482 0.438 RESID 142 (I): H 6.950 6.950 7.300 -0.350 RESID 143 (H): N 121.910 121.910 115.391 6.519 RESID 143 (H): HA 4.920 4.920 4.279 0.641 RESID 143 (H): H 8.310 8.310 7.845 0.465 RESID 144 (F): N 125.270 125.270 119.376 5.894 RESID 144 (F): HA 4.210 4.210 4.233 -0.023 RESID 144 (F): H 10.300 10.300 8.359 1.941 RESID 145 (G): N 108.720 108.720 105.273 3.447 RESID 145 (G): H 9.020 9.020 8.415 0.605 RESID 146 (N): N 114.380 114.380 118.593 -4.213 RESID 146 (N): HA 4.850 4.850 5.036 -0.186 RESID 146 (N): H 7.260 7.260 8.013 -0.753 RESID 147 (D): N 123.380 123.380 121.684 1.696 RESID 147 (D): HA 4.420 4.420 4.636 -0.216 RESID 147 (D): H 8.960 8.960 8.830 0.130 RESID 148 (Y): N 120.140 120.140 121.132 -0.992 RESID 148 (Y): HA 4.200 4.200 4.374 -0.174 RESID 148 (Y): H 8.370 8.370 8.207 0.163 RESID 149 (E): N 119.660 119.660 117.929 1.731 RESID 149 (E): HA 3.520 3.520 2.910 0.610 RESID 149 (E): H 8.320 8.320 8.423 -0.103 RESID 150 (D): N 118.310 118.310 119.257 -0.947 RESID 150 (D): HA 4.670 4.670 4.734 -0.064 RESID 150 (D): H 7.970 7.970 7.652 0.318 RESID 151 (R): N 120.130 120.130 119.828 0.302 RESID 151 (R): HA 3.990 3.990 4.221 -0.231 RESID 151 (R): H 8.080 8.080 8.140 -0.060 RESID 152 (Y): N 121.200 121.200 119.547 1.653 RESID 152 (Y): HA 3.830 3.830 4.292 -0.462 RESID 152 (Y): H 8.460 8.460 8.536 -0.076 RESID 153 (Y): N 119.240 119.240 121.111 -1.871 RESID 153 (Y): HA 4.280 4.280 4.452 -0.172 RESID 153 (Y): H 8.830 8.830 8.025 0.805 RESID 154 (R): N 116.810 116.810 115.930 0.880 RESID 154 (R): HA 3.670 3.670 3.823 -0.153 RESID 154 (R): H 7.620 7.620 7.566 0.054 RESID 155 (E): N 115.700 115.700 119.913 -4.213 RESID 155 (E): HA 4.080 4.080 4.189 -0.109 RESID 155 (E): H 7.980 7.980 7.741 0.239 RESID 156 (N): N 115.130 115.130 115.611 -0.481 RESID 156 (N): HA 4.590 4.590 4.666 -0.076 RESID 156 (N): H 7.560 7.560 8.472 -0.912 RESID 157 (M): N 120.070 120.070 120.182 -0.112 RESID 157 (M): HA 3.650 3.650 4.036 -0.386 RESID 157 (M): H 7.570 7.570 7.134 0.436 RESID 158 (Y): N 114.540 114.540 115.072 -0.532 RESID 158 (Y): HA 4.200 4.200 4.277 -0.077 RESID 158 (Y): H 7.560 7.560 7.715 -0.155 RESID 159 (R): N 118.870 118.870 119.018 -0.148 RESID 159 (R): HA 4.060 4.060 3.627 0.433 RESID 159 (R): H 7.550 7.550 7.108 0.442 RESID 160 (Y): N 120.320 120.320 113.700 6.620 RESID 160 (Y): HA 4.950 4.950 4.931 0.019 RESID 160 (Y): H 7.450 7.450 6.728 0.722 RESID 161 (P): HA 4.400 4.400 4.504 -0.104 RESID 162 (N): N 115.510 115.510 115.573 -0.063 RESID 162 (N): HA 4.640 4.640 4.739 -0.099 RESID 162 (N): H 8.540 8.540 8.563 -0.023 RESID 163 (Q): N 112.990 112.990 116.995 -4.005 RESID 163 (Q): HA 4.510 4.510 4.486 0.024 RESID 163 (Q): H 7.300 7.300 7.443 -0.143 RESID 164 (V): N 112.650 112.650 120.553 -7.903 RESID 164 (V): HA 4.910 4.910 3.953 0.957 RESID 164 (V): H 8.590 8.590 8.126 0.464 RESID 165 (Y): N 121.200 121.200 126.922 -5.722 RESID 165 (Y): HA 5.560 5.560 4.415 1.145 RESID 165 (Y): H 8.440 8.440 8.217 0.223 RESID 166 (Y): N 111.090 111.090 125.287 -14.197 RESID 166 (Y): HA 4.800 4.800 4.795 0.005 RESID 166 (Y): H 8.580 8.580 8.880 -0.300 RESID 168 (P): HA 4.580 4.580 4.413 0.167 RESID 169 (V): N 119.110 119.110 116.604 2.506 RESID 169 (V): HA 4.230 4.230 4.380 -0.150 RESID 169 (V): H 8.580 8.580 8.055 0.525 RESID 171 (Q): N 120.290 120.290 113.470 6.820 RESID 171 (Q): HA 4.420 4.420 3.673 0.747 RESID 171 (Q): H 7.940 7.940 8.531 -0.591 RESID 174 (N): N 113.430 113.430 116.467 -3.037 RESID 175 (Q): N 119.880 119.880 120.316 -0.436 RESID 175 (Q): H 8.620 8.620 8.792 -0.172 RESID 176 (N): N 117.320 117.320 116.681 0.639 RESID 176 (N): HA 4.210 4.210 4.310 -0.100 RESID 176 (N): H 8.410 8.410 8.483 -0.073 RESID 177 (N): N 118.520 118.520 116.486 2.034 RESID 177 (N): HA 4.560 4.560 4.543 0.017 RESID 177 (N): H 8.580 8.580 8.409 0.171 RESID 179 (V): N 120.290 120.290 115.448 4.842 RESID 179 (V): HA 3.440 3.440 3.745 -0.305 RESID 179 (V): H 8.900 8.900 7.839 1.061 RESID 180 (H): N 116.690 116.690 117.607 -0.917 RESID 180 (H): HA 4.320 4.320 4.380 -0.060 RESID 180 (H): H 8.380 8.380 7.977 0.403 RESID 181 (D): N 118.460 118.460 120.065 -1.605 RESID 181 (D): HA 4.550 4.550 4.515 0.035 RESID 181 (D): H 7.480 7.480 8.053 -0.573 RESID 182 (C): N 119.160 119.160 117.590 1.570 RESID 182 (C): HA 4.690 4.690 4.413 0.277 RESID 182 (C): H 8.070 8.070 7.767 0.303 RESID 183 (V): N 124.520 124.520 121.063 3.457 RESID 183 (V): HA 3.660 3.660 3.680 -0.020 RESID 183 (V): H 9.200 9.200 8.098 1.102 RESID 184 (N): N 116.560 116.560 118.782 -2.222 RESID 184 (N): HA 4.300 4.300 4.534 -0.234 RESID 184 (N): H 7.650 7.650 7.461 0.189 RESID 185 (I): N 117.930 117.930 119.397 -1.467 RESID 185 (I): HA 3.760 3.760 3.688 0.072 RESID 185 (I): H 8.600 8.600 7.379 1.221 RESID 186 (T): N 118.220 118.220 116.135 2.085 RESID 186 (T): HA 4.070 4.070 4.108 -0.038 RESID 186 (T): H 8.150 8.150 7.823 0.327 RESID 187 (V): N 120.970 120.970 121.514 -0.544 RESID 187 (V): HA 3.590 3.590 3.707 -0.117 RESID 187 (V): H 8.780 8.780 7.416 1.364 RESID 188 (K): N 121.550 121.550 119.153 2.397 RESID 188 (K): HA 4.040 4.040 3.891 0.149 RESID 188 (K): H 7.870 7.870 7.991 -0.121 RESID 189 (Q): N 117.000 117.000 117.513 -0.513 RESID 189 (Q): HA 4.040 4.040 4.134 -0.094 RESID 189 (Q): H 8.520 8.520 8.232 0.288 RESID 190 (H): N 118.710 118.710 120.324 -1.614 RESID 190 (H): HA 4.580 4.580 4.658 -0.078 RESID 190 (H): H 8.310 8.310 8.107 0.203 RESID 191 (T): N 113.400 113.400 117.929 -4.529 RESID 191 (T): HA 4.080 4.080 3.869 0.211 RESID 191 (T): H 8.250 8.250 8.443 -0.193 RESID 192 (V): N 122.660 122.660 119.898 2.762 RESID 192 (V): HA 3.940 3.940 3.795 0.145 RESID 192 (V): H 8.060 8.060 8.076 -0.016 RESID 193 (T): N 115.560 115.560 111.353 4.207 RESID 193 (T): HA 4.130 4.130 4.238 -0.108 RESID 193 (T): H 8.190 8.190 7.563 0.627 RESID 194 (T): N 115.140 115.140 114.497 0.643 RESID 194 (T): HA 4.080 4.080 4.435 -0.355 RESID 194 (T): H 7.970 7.970 7.406 0.564 RESID 195 (T): N 117.160 117.160 118.712 -1.552 RESID 195 (T): HA 4.370 4.370 4.189 0.181 RESID 195 (T): H 8.170 8.170 7.797 0.373 RESID 196 (T): N 116.530 116.530 113.618 2.912 RESID 196 (T): HA 4.180 4.180 4.279 -0.099 RESID 196 (T): H 7.940 7.940 7.739 0.201 RESID 197 (K): N 120.250 120.250 120.358 -0.108 RESID 197 (K): HA 4.360 4.360 4.300 0.060 RESID 197 (K): H 7.620 7.620 8.041 -0.421 RESID 198 (G): N 108.170 108.170 107.402 0.768 RESID 198 (G): H 7.980 7.980 8.143 -0.163 RESID 199 (E): N 120.080 120.080 122.506 -2.426 RESID 199 (E): HA 4.270 4.270 4.226 0.044 RESID 199 (E): H 7.580 7.580 8.230 -0.650 RESID 200 (N): N 119.220 119.220 118.517 0.703 RESID 200 (N): HA 4.700 4.700 4.683 0.017 RESID 200 (N): H 8.460 8.460 8.072 0.388 RESID 201 (F): N 121.600 121.600 118.884 2.716 RESID 201 (F): HA 5.230 5.230 4.898 0.332 RESID 201 (F): H 8.620 8.620 6.860 1.760 RESID 202 (T): N 115.650 115.650 111.273 4.377 RESID 202 (T): HA 4.620 4.620 4.440 0.180 RESID 202 (T): H 9.630 9.630 8.248 1.382 RESID 203 (E): N 119.650 119.650 118.946 0.704 RESID 203 (E): HA 4.030 4.030 4.251 -0.221 RESID 203 (E): H 9.090 9.090 8.915 0.175 RESID 204 (T): N 116.320 116.320 115.193 1.127 RESID 204 (T): HA 3.780 3.780 4.208 -0.428 RESID 204 (T): H 7.910 7.910 7.707 0.203 RESID 205 (D): N 119.310 119.310 122.076 -2.766 RESID 205 (D): HA 4.510 4.510 4.508 0.002 RESID 205 (D): H 7.480 7.480 7.764 -0.284 RESID 206 (I): N 118.740 118.740 119.691 -0.951 RESID 206 (I): HA 3.410 3.410 3.478 -0.068 RESID 206 (I): H 8.060 8.060 7.317 0.743 RESID 207 (K): N 119.370 119.370 119.571 -0.201 RESID 207 (K): HA 4.030 4.030 3.924 0.106 RESID 207 (K): H 7.770 7.770 7.588 0.182 RESID 208 (I): N 119.650 119.650 119.167 0.483 RESID 208 (I): HA 3.600 3.600 3.748 -0.148 RESID 208 (I): H 7.980 7.980 7.291 0.689 RESID 209 (M): N 119.140 119.140 120.182 -1.042 RESID 209 (M): HA 3.440 3.440 3.459 -0.019 RESID 209 (M): H 8.790 8.790 8.296 0.494 RESID 210 (E): N 117.300 117.300 119.293 -1.993 RESID 210 (E): HA 3.610 3.610 3.962 -0.352 RESID 210 (E): H 8.570 8.570 8.502 0.068 RESID 211 (R): N 117.920 117.920 118.769 -0.849 RESID 211 (R): HA 4.160 4.160 4.122 0.038 RESID 211 (R): H 7.190 7.190 7.358 -0.168 RESID 212 (V): N 120.210 120.210 117.697 2.513 RESID 212 (V): HA 3.470 3.470 3.648 -0.178 RESID 212 (V): H 8.290 8.290 8.186 0.104 RESID 213 (V): N 119.480 119.480 120.059 -0.579 RESID 213 (V): HA 3.630 3.630 3.785 -0.155 RESID 213 (V): H 9.100 9.100 7.718 1.382 RESID 214 (E): N 121.370 121.370 118.897 2.473 RESID 214 (E): HA 3.540 3.540 4.104 -0.564 RESID 214 (E): H 8.080 8.080 7.818 0.262 RESID 215 (Q): N 114.730 114.730 118.691 -3.961 RESID 215 (Q): HA 3.940 3.940 4.197 -0.257 RESID 215 (Q): H 7.100 7.100 8.081 -0.981 RESID 216 (M): N 119.520 119.520 117.515 2.005 RESID 216 (M): HA 4.110 4.110 4.171 -0.061 RESID 216 (M): H 7.940 7.940 8.028 -0.088 RESID 217 (C): N 119.170 119.170 117.526 1.644 RESID 217 (C): HA 4.360 4.360 4.417 -0.057 RESID 217 (C): H 9.290 9.290 7.732 1.558 RESID 218 (I): N 123.870 123.870 120.794 3.076 RESID 218 (I): HA 3.490 3.490 4.033 -0.543 RESID 218 (I): H 8.310 8.310 7.522 0.788 RESID 219 (T): N 118.570 118.570 115.556 3.014 RESID 219 (T): HA 3.890 3.890 4.152 -0.262 RESID 219 (T): H 8.070 8.070 8.225 -0.155 RESID 220 (Q): N 122.480 122.480 120.405 2.075 RESID 220 (Q): HA 3.620 3.620 4.145 -0.525 RESID 220 (Q): H 8.780 8.780 7.905 0.875 RESID 221 (Y): N 120.580 120.580 120.890 -0.310 RESID 221 (Y): HA 2.880 2.880 4.025 -1.145 RESID 221 (Y): H 8.600 8.600 7.435 1.165 RESID 222 (Q): N 119.960 119.960 118.203 1.757 RESID 222 (Q): HA 3.710 3.710 3.835 -0.125 RESID 222 (Q): H 8.210 8.210 8.068 0.142 RESID 223 (R): N 119.030 119.030 118.975 0.055 RESID 223 (R): HA 3.950 3.950 3.963 -0.013 RESID 223 (R): H 8.030 8.030 7.714 0.316 RESID 224 (E): N 117.750 117.750 118.484 -0.734 RESID 224 (E): HA 4.010 4.010 4.016 -0.006 RESID 224 (E): H 8.300 8.300 7.852 0.448 RESID 225 (S): N 115.030 115.030 117.014 -1.984 RESID 225 (S): HA 3.950 3.950 3.806 0.144 RESID 225 (S): H 8.310 8.310 8.359 -0.049 RESID 226 (Q): N 120.360 120.360 121.123 -0.763 RESID 226 (Q): HA 4.130 4.130 4.031 0.099 RESID 226 (Q): H 7.620 7.620 7.837 -0.217 RESID 227 (A): N 121.010 121.010 122.241 -1.231 RESID 227 (A): HA 4.140 4.140 4.096 0.044 RESID 227 (A): H 7.590 7.590 7.509 0.081 RESID 228 (Y): N 118.650 118.650 120.262 -1.612 RESID 228 (Y): HA 4.210 4.210 4.027 0.183 RESID 228 (Y): H 7.910 7.910 7.585 0.325 RESID 229 (Y): N 118.580 118.580 117.470 1.110 RESID 229 (Y): HA 4.340 4.340 3.858 0.482 RESID 229 (Y): H 7.860 7.860 8.605 -0.745 RESID 230 (Q): N 119.830 119.830 117.809 2.021 RESID 230 (Q): HA 4.210 4.210 4.022 0.188 RESID 230 (Q): H 7.910 7.910 8.015 -0.105 RESID 231 (R): N 120.880 120.880 120.108 0.772 RESID 231 (R): HA 4.240 4.240 4.102 0.138 RESID 231 (R): H 7.970 7.970 8.197 -0.227 RESID 232 (G): N 109.490 109.490 106.001 3.489 RESID 232 (G): H 8.240 8.240 7.575 0.665 RESID 233 (A): N 124.110 124.110 124.060 0.050 RESID 233 (A): HA 4.340 4.340 4.361 -0.020 RESID 233 (A): H 8.070 8.070 7.109 0.961 N HA C CA CB H RESID 94 (L): -1.073 -0.315 ----- ----- ----- -0.201 RESID 95 (V): -1.090 -0.095 ----- ----- ----- 0.183 RESID 96 (P): ----- -0.212 ----- ----- ----- ----- RESID 97 (R): -0.611 -0.213 ----- ----- ----- -0.244 RESID 98 (G): -2.320 ----- ----- ----- ----- 0.713 RESID 99 (S): -2.428 0.306 ----- ----- ----- -0.368 RESID 100 (H): 1.212 0.295 ----- ----- ----- 0.529 RESID 101 (M): 0.948 0.193 ----- ----- ----- 0.076 RESID 102 (S): 4.777 0.179 ----- ----- ----- 0.565 RESID 103 (N): 1.122 0.299 ----- ----- ----- 0.381 RESID 104 (K): 4.744 0.275 ----- ----- ----- 0.564 RESID 105 (P): ----- -0.001 ----- ----- ----- ----- RESID 106 (S): -4.278 -0.052 ----- ----- ----- 0.199 RESID 107 (K): -1.155 -0.098 ----- ----- ----- 0.425 RESID 108 (P): ----- -0.016 ----- ----- ----- ----- RESID 109 (K): -3.009 0.022 ----- ----- ----- -0.039 RESID 110 (T): -3.318 -0.200 ----- ----- ----- -0.194 RESID 111 (N): -1.896 -0.030 ----- ----- ----- -0.056 RESID 112 (M): 2.835 0.260 ----- ----- ----- 0.166 RESID 113 (K): 3.584 0.117 ----- ----- ----- -0.273 RESID 114 (H): 3.018 0.110 ----- ----- ----- 1.045 RESID 115 (V): 2.230 0.179 ----- ----- ----- 0.907 RESID 116 (A): -3.074 -0.089 ----- ----- ----- 0.176 RESID 117 (G): 2.020 ----- ----- ----- ----- 0.233 RESID 118 (A): -1.353 -0.707 ----- ----- ----- -0.138 RESID 119 (A): -1.651 -0.127 ----- ----- ----- -0.183 RESID 120 (A): -0.671 -0.667 ----- ----- ----- -0.279 RESID 121 (A): -0.022 -0.292 ----- ----- ----- -0.096 RESID 122 (G): 0.969 ----- ----- ----- ----- -0.049 RESID 123 (A): 0.377 0.058 ----- ----- ----- -0.143 RESID 124 (V): -0.235 0.410 ----- ----- ----- 0.121 RESID 125 (V): 6.816 0.254 ----- ----- ----- 0.225 RESID 126 (G): 3.602 ----- ----- ----- ----- 1.011 RESID 127 (G): 0.470 ----- ----- ----- ----- 0.510 RESID 128 (L): 2.218 0.427 ----- ----- ----- 0.573 RESID 129 (G): 3.944 ----- ----- ----- ----- 0.848 RESID 130 (G): -0.510 ----- ----- ----- ----- -0.096 RESID 131 (Y): -0.031 0.165 ----- ----- ----- -0.202 RESID 132 (M): -0.177 -0.086 ----- ----- ----- 0.121 RESID 133 (L): -0.025 0.062 ----- ----- ----- 0.350 RESID 134 (G): 3.433 ----- ----- ----- ----- 0.340 RESID 135 (S): -1.821 -0.231 ----- ----- ----- 0.156 RESID 136 (V): -0.838 -0.465 ----- ----- ----- 0.447 RESID 137 (M): 10.653 0.070 ----- ----- ----- 0.757 RESID 138 (S): 0.637 -0.327 ----- ----- ----- 0.641 RESID 139 (R): 5.897 0.114 ----- ----- ----- 0.032 RESID 140 (P): ----- -0.239 ----- ----- ----- ----- RESID 141 (L): 0.130 0.742 ----- ----- ----- 0.299 RESID 142 (I): 5.377 0.438 ----- ----- ----- -0.350 RESID 143 (H): 6.519 0.641 ----- ----- ----- 0.465 RESID 144 (F): 5.894 -0.023 ----- ----- ----- 1.941 RESID 145 (G): 3.447 ----- ----- ----- ----- 0.605 RESID 146 (N): -4.213 -0.186 ----- ----- ----- -0.753 RESID 147 (D): 1.696 -0.216 ----- ----- ----- 0.130 RESID 148 (Y): -0.992 -0.174 ----- ----- ----- 0.163 RESID 149 (E): 1.731 0.610 ----- ----- ----- -0.103 RESID 150 (D): -0.947 -0.064 ----- ----- ----- 0.318 RESID 151 (R): 0.302 -0.231 ----- ----- ----- -0.060 RESID 152 (Y): 1.653 -0.462 ----- ----- ----- -0.076 RESID 153 (Y): -1.871 -0.172 ----- ----- ----- 0.805 RESID 154 (R): 0.880 -0.153 ----- ----- ----- 0.054 RESID 155 (E): -4.213 -0.109 ----- ----- ----- 0.239 RESID 156 (N): -0.481 -0.076 ----- ----- ----- -0.912 RESID 157 (M): -0.112 -0.386 ----- ----- ----- 0.436 RESID 158 (Y): -0.532 -0.077 ----- ----- ----- -0.155 RESID 159 (R): -0.148 0.433 ----- ----- ----- 0.442 RESID 160 (Y): 6.620 0.019 ----- ----- ----- 0.722 RESID 161 (P): ----- -0.104 ----- ----- ----- ----- RESID 162 (N): -0.063 -0.099 ----- ----- ----- -0.023 RESID 163 (Q): -4.005 0.024 ----- ----- ----- -0.143 RESID 164 (V): -7.903 0.957 ----- ----- ----- 0.464 RESID 165 (Y): -5.722 1.145 ----- ----- ----- 0.223 RESID 166 (Y): -14.197 0.005 ----- ----- ----- -0.300 RESID 168 (P): ----- 0.167 ----- ----- ----- ----- RESID 169 (V): 2.506 -0.150 ----- ----- ----- 0.525 RESID 171 (Q): 6.820 0.747 ----- ----- ----- -0.591 RESID 174 (N): -3.037 ----- ----- ----- ----- ----- RESID 175 (Q): -0.436 ----- ----- ----- ----- -0.172 RESID 176 (N): 0.639 -0.100 ----- ----- ----- -0.073 RESID 177 (N): 2.034 0.017 ----- ----- ----- 0.171 RESID 179 (V): 4.842 -0.305 ----- ----- ----- 1.061 RESID 180 (H): -0.917 -0.060 ----- ----- ----- 0.403 RESID 181 (D): -1.605 0.035 ----- ----- ----- -0.573 RESID 182 (C): 1.570 0.277 ----- ----- ----- 0.303 RESID 183 (V): 3.457 -0.020 ----- ----- ----- 1.102 RESID 184 (N): -2.222 -0.234 ----- ----- ----- 0.189 RESID 185 (I): -1.467 0.072 ----- ----- ----- 1.221 RESID 186 (T): 2.085 -0.038 ----- ----- ----- 0.327 RESID 187 (V): -0.544 -0.117 ----- ----- ----- 1.364 RESID 188 (K): 2.397 0.149 ----- ----- ----- -0.121 RESID 189 (Q): -0.513 -0.094 ----- ----- ----- 0.288 RESID 190 (H): -1.614 -0.078 ----- ----- ----- 0.203 RESID 191 (T): -4.529 0.211 ----- ----- ----- -0.193 RESID 192 (V): 2.762 0.145 ----- ----- ----- -0.016 RESID 193 (T): 4.207 -0.108 ----- ----- ----- 0.627 RESID 194 (T): 0.643 -0.355 ----- ----- ----- 0.564 RESID 195 (T): -1.552 0.181 ----- ----- ----- 0.373 RESID 196 (T): 2.912 -0.099 ----- ----- ----- 0.201 RESID 197 (K): -0.108 0.060 ----- ----- ----- -0.421 RESID 198 (G): 0.768 ----- ----- ----- ----- -0.163 RESID 199 (E): -2.426 0.044 ----- ----- ----- -0.650 RESID 200 (N): 0.703 0.017 ----- ----- ----- 0.388 RESID 201 (F): 2.716 0.332 ----- ----- ----- 1.760 RESID 202 (T): 4.377 0.180 ----- ----- ----- 1.382 RESID 203 (E): 0.704 -0.221 ----- ----- ----- 0.175 RESID 204 (T): 1.127 -0.428 ----- ----- ----- 0.203 RESID 205 (D): -2.766 0.002 ----- ----- ----- -0.284 RESID 206 (I): -0.951 -0.068 ----- ----- ----- 0.743 RESID 207 (K): -0.201 0.106 ----- ----- ----- 0.182 RESID 208 (I): 0.483 -0.148 ----- ----- ----- 0.689 RESID 209 (M): -1.042 -0.019 ----- ----- ----- 0.494 RESID 210 (E): -1.993 -0.352 ----- ----- ----- 0.068 RESID 211 (R): -0.849 0.038 ----- ----- ----- -0.168 RESID 212 (V): 2.513 -0.178 ----- ----- ----- 0.104 RESID 213 (V): -0.579 -0.155 ----- ----- ----- 1.382 RESID 214 (E): 2.473 -0.564 ----- ----- ----- 0.262 RESID 215 (Q): -3.961 -0.257 ----- ----- ----- -0.981 RESID 216 (M): 2.005 -0.061 ----- ----- ----- -0.088 RESID 217 (C): 1.644 -0.057 ----- ----- ----- 1.558 RESID 218 (I): 3.076 -0.543 ----- ----- ----- 0.788 RESID 219 (T): 3.014 -0.262 ----- ----- ----- -0.155 RESID 220 (Q): 2.075 -0.525 ----- ----- ----- 0.875 RESID 221 (Y): -0.310 -1.145 ----- ----- ----- 1.165 RESID 222 (Q): 1.757 -0.125 ----- ----- ----- 0.142 RESID 223 (R): 0.055 -0.013 ----- ----- ----- 0.316 RESID 224 (E): -0.734 -0.006 ----- ----- ----- 0.448 RESID 225 (S): -1.984 0.144 ----- ----- ----- -0.049 RESID 226 (Q): -0.763 0.099 ----- ----- ----- -0.217 RESID 227 (A): -1.231 0.044 ----- ----- ----- 0.081 RESID 228 (Y): -1.612 0.183 ----- ----- ----- 0.325 RESID 229 (Y): 1.110 0.482 ----- ----- ----- -0.745 RESID 230 (Q): 2.021 0.188 ----- ----- ----- -0.105 RESID 231 (R): 0.772 0.138 ----- ----- ----- -0.227 RESID 232 (G): 3.489 ----- ----- ----- ----- 0.665 RESID 233 (A): 0.050 -0.020 ----- ----- ----- 0.961 DATA CS_STAT_INFO N RMS: 3.132 ppm Count: 130 Average Difference: -0.401 +/- 3.118 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 146 Average Difference: -0.012 +/- 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: 0.574 ppm Count: 129 Average Difference: -0.251 +/- 0.518 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 111.207 -0.617 RESID 93 (G): H 8.400 8.400 8.178 0.222 RESID 94 (L): N 121.810 121.810 127.243 -5.433 RESID 94 (L): HA 4.340 4.340 4.647 -0.307 RESID 94 (L): H 8.090 8.090 8.362 -0.272 RESID 95 (V): N 123.560 123.560 126.148 -2.588 RESID 95 (V): HA 4.360 4.360 4.196 0.164 RESID 95 (V): H 8.190 8.190 8.232 -0.042 RESID 96 (P): HA 4.380 4.380 4.508 -0.128 RESID 97 (R): N 122.050 122.050 123.269 -1.219 RESID 97 (R): HA 4.300 4.300 4.652 -0.352 RESID 97 (R): H 8.480 8.480 8.006 0.474 RESID 98 (G): N 110.210 110.210 110.825 -0.615 RESID 98 (G): H 8.460 8.460 8.305 0.155 RESID 99 (S): N 115.420 115.420 117.654 -2.234 RESID 99 (S): HA 4.410 4.410 4.245 0.165 RESID 99 (S): H 8.210 8.210 8.509 -0.299 RESID 100 (H): N 120.680 120.680 117.953 2.727 RESID 100 (H): HA 4.690 4.690 4.471 0.219 RESID 100 (H): H 8.590 8.590 8.144 0.446 RESID 101 (M): N 121.820 121.820 118.890 2.930 RESID 101 (M): HA 4.460 4.460 4.302 0.158 RESID 101 (M): H 8.360 8.360 7.862 0.498 RESID 102 (S): N 117.190 117.190 112.781 4.409 RESID 102 (S): HA 4.440 4.440 4.319 0.121 RESID 102 (S): H 8.400 8.400 7.729 0.671 RESID 103 (N): N 121.040 121.040 119.935 1.105 RESID 103 (N): HA 4.710 4.710 4.443 0.267 RESID 103 (N): H 8.460 8.460 7.709 0.751 RESID 104 (K): N 122.780 122.780 118.255 4.525 RESID 104 (K): HA 4.580 4.580 4.325 0.255 RESID 104 (K): H 8.260 8.260 7.989 0.271 RESID 105 (P): HA 4.440 4.440 4.421 0.019 RESID 106 (S): N 117.000 117.000 118.539 -1.539 RESID 106 (S): HA 4.420 4.420 4.618 -0.198 RESID 106 (S): H 8.460 8.460 8.380 0.080 RESID 107 (K): N 124.200 124.200 123.872 0.328 RESID 107 (K): HA 4.600 4.600 4.663 -0.063 RESID 107 (K): H 8.340 8.340 8.535 -0.195 RESID 108 (P): HA 4.410 4.410 4.434 -0.024 RESID 109 (K): N 122.080 122.080 124.369 -2.289 RESID 109 (K): HA 4.330 4.330 4.296 0.034 RESID 109 (K): H 8.520 8.520 8.010 0.510 RESID 110 (T): N 115.310 115.310 117.629 -2.319 RESID 110 (T): HA 4.320 4.320 4.241 0.079 RESID 110 (T): H 8.140 8.140 8.360 -0.220 RESID 111 (N): N 121.370 121.370 126.803 -5.433 RESID 111 (N): HA 4.710 4.710 4.743 -0.033 RESID 111 (N): H 8.540 8.540 8.690 -0.150 RESID 112 (M): N 121.230 121.230 119.383 1.847 RESID 112 (M): HA 4.430 4.430 4.430 0.000 RESID 112 (M): H 8.350 8.350 8.276 0.074 RESID 113 (K): N 122.470 122.470 118.612 3.858 RESID 113 (K): HA 4.240 4.240 4.012 0.228 RESID 113 (K): H 8.300 8.300 8.243 0.057 RESID 114 (H): N 120.610 120.610 115.338 5.272 RESID 114 (H): HA 4.680 4.680 4.575 0.105 RESID 114 (H): H 8.500 8.500 7.978 0.522 RESID 115 (V): N 122.720 122.720 121.380 1.340 RESID 115 (V): HA 4.090 4.090 4.139 -0.049 RESID 115 (V): H 8.180 8.180 7.623 0.557 RESID 116 (A): N 128.260 128.260 127.545 0.715 RESID 116 (A): HA 4.290 4.290 4.476 -0.186 RESID 116 (A): H 8.460 8.460 7.918 0.542 RESID 117 (G): N 108.680 108.680 108.416 0.264 RESID 117 (G): H 8.370 8.370 8.223 0.147 RESID 118 (A): N 123.850 123.850 124.056 -0.206 RESID 118 (A): HA 4.280 4.280 4.920 -0.640 RESID 118 (A): H 8.150 8.150 8.135 0.015 RESID 119 (A): N 123.270 123.270 123.449 -0.179 RESID 119 (A): HA 4.260 4.260 4.658 -0.398 RESID 119 (A): H 8.290 8.290 8.406 -0.116 RESID 120 (A): N 123.360 123.360 123.462 -0.102 RESID 120 (A): HA 4.260 4.260 5.326 -1.066 RESID 120 (A): H 8.210 8.210 10.577 -2.367 RESID 121 (A): N 123.300 123.300 123.242 0.058 RESID 121 (A): HA 4.280 4.280 5.246 -0.966 RESID 121 (A): H 8.230 8.230 10.537 -2.307 RESID 122 (G): N 107.910 107.910 107.736 0.174 RESID 122 (G): H 8.270 8.270 8.317 -0.047 RESID 123 (A): N 123.520 123.520 124.048 -0.528 RESID 123 (A): HA 4.340 4.340 4.179 0.161 RESID 123 (A): H 8.060 8.060 8.305 -0.245 RESID 124 (V): N 119.560 119.560 119.750 -0.190 RESID 124 (V): HA 4.110 4.110 3.759 0.351 RESID 124 (V): H 8.120 8.120 8.156 -0.036 RESID 125 (V): N 124.580 124.580 117.824 6.756 RESID 125 (V): HA 4.070 4.070 3.887 0.183 RESID 125 (V): H 8.260 8.260 8.062 0.198 RESID 126 (G): N 113.250 113.250 108.677 4.573 RESID 126 (G): H 8.550 8.550 8.001 0.549 RESID 127 (G): N 108.350 108.350 108.689 -0.339 RESID 127 (G): H 8.260 8.260 7.612 0.648 RESID 128 (L): N 121.710 121.710 119.468 2.242 RESID 128 (L): HA 4.340 4.340 3.989 0.351 RESID 128 (L): H 8.190 8.190 7.812 0.378 RESID 129 (G): N 109.720 109.720 107.085 2.635 RESID 129 (G): H 8.520 8.520 8.050 0.470 RESID 130 (G): N 109.150 109.150 107.959 1.191 RESID 130 (G): H 8.360 8.360 8.436 -0.076 RESID 131 (Y): N 117.850 117.850 119.811 -1.961 RESID 131 (Y): HA 4.420 4.420 4.462 -0.042 RESID 131 (Y): H 7.800 7.800 8.080 -0.280 RESID 132 (M): N 121.240 121.240 121.182 0.058 RESID 132 (M): HA 4.500 4.500 4.609 -0.109 RESID 132 (M): H 9.100 9.100 9.012 0.088 RESID 133 (L): N 121.250 121.250 122.014 -0.764 RESID 133 (L): HA 4.510 4.510 4.420 0.090 RESID 133 (L): H 8.060 8.060 7.893 0.167 RESID 134 (G): N 114.950 114.950 113.894 1.056 RESID 134 (G): H 9.380 9.380 9.234 0.146 RESID 135 (S): N 113.120 113.120 114.733 -1.613 RESID 135 (S): HA 4.430 4.430 4.535 -0.105 RESID 135 (S): H 8.290 8.290 8.270 0.020 RESID 136 (V): N 121.990 121.990 122.288 -0.298 RESID 136 (V): HA 4.020 4.020 4.543 -0.523 RESID 136 (V): H 8.460 8.460 8.351 0.109 RESID 137 (M): N 126.190 126.190 124.769 1.421 RESID 137 (M): HA 4.760 4.760 4.670 0.090 RESID 137 (M): H 8.850 8.850 8.468 0.382 RESID 138 (S): N 116.250 116.250 116.263 -0.013 RESID 138 (S): HA 4.310 4.310 4.752 -0.442 RESID 138 (S): H 8.400 8.400 8.187 0.213 RESID 139 (R): N 126.250 126.250 121.749 4.501 RESID 139 (R): HA 4.380 4.380 4.407 -0.027 RESID 139 (R): H 8.620 8.620 8.255 0.365 RESID 140 (P): HA 4.360 4.360 4.712 -0.352 RESID 141 (L): N 125.260 125.260 119.240 6.020 RESID 141 (L): HA 4.560 4.560 4.401 0.159 RESID 141 (L): H 8.690 8.690 8.186 0.504 RESID 142 (I): N 122.170 122.170 116.943 5.227 RESID 142 (I): HA 3.920 3.920 3.956 -0.036 RESID 142 (I): H 6.950 6.950 7.393 -0.443 RESID 143 (H): N 121.910 121.910 117.267 4.643 RESID 143 (H): HA 4.920 4.920 4.190 0.730 RESID 143 (H): H 8.310 8.310 7.988 0.322 RESID 144 (F): N 125.270 125.270 119.259 6.011 RESID 144 (F): HA 4.210 4.210 4.254 -0.044 RESID 144 (F): H 10.300 10.300 8.699 1.601 RESID 145 (G): N 108.720 108.720 105.064 3.656 RESID 145 (G): H 9.020 9.020 8.505 0.515 RESID 146 (N): N 114.380 114.380 118.318 -3.938 RESID 146 (N): HA 4.850 4.850 5.108 -0.258 RESID 146 (N): H 7.260 7.260 7.972 -0.712 RESID 147 (D): N 123.380 123.380 120.643 2.737 RESID 147 (D): HA 4.420 4.420 4.643 -0.223 RESID 147 (D): H 8.960 8.960 8.883 0.077 RESID 148 (Y): N 120.140 120.140 121.474 -1.334 RESID 148 (Y): HA 4.200 4.200 4.375 -0.175 RESID 148 (Y): H 8.370 8.370 8.201 0.169 RESID 149 (E): N 119.660 119.660 117.606 2.054 RESID 149 (E): HA 3.520 3.520 3.029 0.491 RESID 149 (E): H 8.320 8.320 8.613 -0.293 RESID 150 (D): N 118.310 118.310 119.573 -1.263 RESID 150 (D): HA 4.670 4.670 4.734 -0.064 RESID 150 (D): H 7.970 7.970 7.818 0.152 RESID 151 (R): N 120.130 120.130 120.205 -0.075 RESID 151 (R): HA 3.990 3.990 4.153 -0.163 RESID 151 (R): H 8.080 8.080 7.622 0.458 RESID 152 (Y): N 121.200 121.200 120.908 0.292 RESID 152 (Y): HA 3.830 3.830 4.324 -0.494 RESID 152 (Y): H 8.460 8.460 8.675 -0.215 RESID 153 (Y): N 119.240 119.240 120.220 -0.980 RESID 153 (Y): HA 4.280 4.280 4.248 0.032 RESID 153 (Y): H 8.830 8.830 7.597 1.233 RESID 154 (R): N 116.810 116.810 118.650 -1.840 RESID 154 (R): HA 3.670 3.670 3.571 0.099 RESID 154 (R): H 7.620 7.620 7.874 -0.254 RESID 155 (E): N 115.700 115.700 117.182 -1.482 RESID 155 (E): HA 4.080 4.080 4.260 -0.180 RESID 155 (E): H 7.980 7.980 7.957 0.023 RESID 156 (N): N 115.130 115.130 117.874 -2.744 RESID 156 (N): HA 4.590 4.590 4.413 0.177 RESID 156 (N): H 7.560 7.560 7.894 -0.334 RESID 157 (M): N 120.070 120.070 118.486 1.584 RESID 157 (M): HA 3.650 3.650 4.178 -0.528 RESID 157 (M): H 7.570 7.570 7.256 0.314 RESID 158 (Y): N 114.540 114.540 114.676 -0.136 RESID 158 (Y): HA 4.200 4.200 4.412 -0.212 RESID 158 (Y): H 7.560 7.560 7.866 -0.306 RESID 159 (R): N 118.870 118.870 119.167 -0.297 RESID 159 (R): HA 4.060 4.060 3.645 0.415 RESID 159 (R): H 7.550 7.550 7.192 0.358 RESID 160 (Y): N 120.320 120.320 114.292 6.028 RESID 160 (Y): HA 4.950 4.950 4.961 -0.011 RESID 160 (Y): H 7.450 7.450 7.009 0.441 RESID 161 (P): HA 4.400 4.400 4.611 -0.211 RESID 162 (N): N 115.510 115.510 117.454 -1.944 RESID 162 (N): HA 4.640 4.640 4.733 -0.093 RESID 162 (N): H 8.540 8.540 8.489 0.051 RESID 163 (Q): N 112.990 112.990 117.447 -4.457 RESID 163 (Q): HA 4.510 4.510 4.518 -0.008 RESID 163 (Q): H 7.300 7.300 7.519 -0.219 RESID 164 (V): N 112.650 112.650 122.333 -9.683 RESID 164 (V): HA 4.910 4.910 4.255 0.655 RESID 164 (V): H 8.590 8.590 8.452 0.138 RESID 165 (Y): N 121.200 121.200 127.416 -6.216 RESID 165 (Y): HA 5.560 5.560 4.739 0.821 RESID 165 (Y): H 8.440 8.440 8.023 0.417 RESID 166 (Y): N 111.090 111.090 124.329 -13.239 RESID 166 (Y): HA 4.800 4.800 4.758 0.042 RESID 166 (Y): H 8.580 8.580 9.075 -0.494 RESID 168 (P): HA 4.580 4.580 4.405 0.175 RESID 169 (V): N 119.110 119.110 120.328 -1.218 RESID 169 (V): HA 4.230 4.230 3.951 0.279 RESID 169 (V): H 8.580 8.580 8.283 0.297 RESID 171 (Q): N 120.290 120.290 118.560 1.730 RESID 171 (Q): HA 4.420 4.420 4.571 -0.151 RESID 171 (Q): H 7.940 7.940 8.126 -0.186 RESID 174 (N): N 113.430 113.430 121.466 -8.036 RESID 175 (Q): N 119.880 119.880 124.626 -4.746 RESID 175 (Q): H 8.620 8.620 8.702 -0.082 RESID 176 (N): N 117.320 117.320 117.551 -0.231 RESID 176 (N): HA 4.210 4.210 4.458 -0.248 RESID 176 (N): H 8.410 8.410 8.597 -0.187 RESID 177 (N): N 118.520 118.520 116.295 2.225 RESID 177 (N): HA 4.560 4.560 4.572 -0.012 RESID 177 (N): H 8.580 8.580 8.383 0.197 RESID 179 (V): N 120.290 120.290 115.286 5.004 RESID 179 (V): HA 3.440 3.440 3.714 -0.274 RESID 179 (V): H 8.900 8.900 7.566 1.334 RESID 180 (H): N 116.690 116.690 119.627 -2.937 RESID 180 (H): HA 4.320 4.320 4.100 0.220 RESID 180 (H): H 8.380 8.380 7.524 0.856 RESID 181 (D): N 118.460 118.460 118.283 0.177 RESID 181 (D): HA 4.550 4.550 4.284 0.266 RESID 181 (D): H 7.480 7.480 8.013 -0.533 RESID 182 (C): N 119.160 119.160 119.784 -0.624 RESID 182 (C): HA 4.690 4.690 4.109 0.581 RESID 182 (C): H 8.070 8.070 7.364 0.706 RESID 183 (V): N 124.520 124.520 119.554 4.966 RESID 183 (V): HA 3.660 3.660 3.653 0.007 RESID 183 (V): H 9.200 9.200 8.049 1.151 RESID 184 (N): N 116.560 116.560 119.384 -2.824 RESID 184 (N): HA 4.300 4.300 4.365 -0.065 RESID 184 (N): H 7.650 7.650 7.170 0.480 RESID 185 (I): N 117.930 117.930 118.887 -0.957 RESID 185 (I): HA 3.760 3.760 3.704 0.056 RESID 185 (I): H 8.600 8.600 7.751 0.849 RESID 186 (T): N 118.220 118.220 115.082 3.138 RESID 186 (T): HA 4.070 4.070 4.202 -0.132 RESID 186 (T): H 8.150 8.150 7.680 0.470 RESID 187 (V): N 120.970 120.970 122.030 -1.060 RESID 187 (V): HA 3.590 3.590 3.704 -0.114 RESID 187 (V): H 8.780 8.780 7.723 1.057 RESID 188 (K): N 121.550 121.550 118.938 2.612 RESID 188 (K): HA 4.040 4.040 3.918 0.122 RESID 188 (K): H 7.870 7.870 8.135 -0.265 RESID 189 (Q): N 117.000 117.000 117.959 -0.959 RESID 189 (Q): HA 4.040 4.040 4.090 -0.050 RESID 189 (Q): H 8.520 8.520 8.277 0.243 RESID 190 (H): N 118.710 118.710 120.250 -1.540 RESID 190 (H): HA 4.580 4.580 4.374 0.206 RESID 190 (H): H 8.310 8.310 7.931 0.379 RESID 191 (T): N 113.400 113.400 115.310 -1.910 RESID 191 (T): HA 4.080 4.080 3.752 0.328 RESID 191 (T): H 8.250 8.250 7.947 0.303 RESID 192 (V): N 122.660 122.660 120.041 2.619 RESID 192 (V): HA 3.940 3.940 3.708 0.232 RESID 192 (V): H 8.060 8.060 7.692 0.368 RESID 193 (T): N 115.560 115.560 110.253 5.307 RESID 193 (T): HA 4.130 4.130 4.216 -0.086 RESID 193 (T): H 8.190 8.190 8.011 0.179 RESID 194 (T): N 115.140 115.140 111.365 3.775 RESID 194 (T): HA 4.080 4.080 4.512 -0.432 RESID 194 (T): H 7.970 7.970 7.549 0.421 RESID 195 (T): N 117.160 117.160 116.587 0.573 RESID 195 (T): HA 4.370 4.370 4.114 0.256 RESID 195 (T): H 8.170 8.170 7.648 0.522 RESID 196 (T): N 116.530 116.530 113.867 2.663 RESID 196 (T): HA 4.180 4.180 4.206 -0.026 RESID 196 (T): H 7.940 7.940 8.000 -0.060 RESID 197 (K): N 120.250 120.250 119.765 0.485 RESID 197 (K): HA 4.360 4.360 4.335 0.025 RESID 197 (K): H 7.620 7.620 7.969 -0.349 RESID 198 (G): N 108.170 108.170 106.391 1.779 RESID 198 (G): H 7.980 7.980 8.228 -0.248 RESID 199 (E): N 120.080 120.080 121.158 -1.078 RESID 199 (E): HA 4.270 4.270 4.142 0.128 RESID 199 (E): H 7.580 7.580 7.929 -0.349 RESID 200 (N): N 119.220 119.220 121.617 -2.397 RESID 200 (N): HA 4.700 4.700 4.647 0.053 RESID 200 (N): H 8.460 8.460 8.047 0.413 RESID 201 (F): N 121.600 121.600 118.314 3.286 RESID 201 (F): HA 5.230 5.230 4.836 0.394 RESID 201 (F): H 8.620 8.620 6.813 1.807 RESID 202 (T): N 115.650 115.650 110.129 5.521 RESID 202 (T): HA 4.620 4.620 4.615 0.005 RESID 202 (T): H 9.630 9.630 8.219 1.411 RESID 203 (E): N 119.650 119.650 120.448 -0.798 RESID 203 (E): HA 4.030 4.030 4.202 -0.172 RESID 203 (E): H 9.090 9.090 8.923 0.167 RESID 204 (T): N 116.320 116.320 115.946 0.374 RESID 204 (T): HA 3.780 3.780 4.148 -0.368 RESID 204 (T): H 7.910 7.910 7.810 0.100 RESID 205 (D): N 119.310 119.310 121.684 -2.374 RESID 205 (D): HA 4.510 4.510 4.522 -0.012 RESID 205 (D): H 7.480 7.480 7.755 -0.275 RESID 206 (I): N 118.740 118.740 119.432 -0.692 RESID 206 (I): HA 3.410 3.410 3.356 0.054 RESID 206 (I): H 8.060 8.060 7.314 0.746 RESID 207 (K): N 119.370 119.370 119.144 0.226 RESID 207 (K): HA 4.030 4.030 3.939 0.091 RESID 207 (K): H 7.770 7.770 7.748 0.022 RESID 208 (I): N 119.650 119.650 119.133 0.517 RESID 208 (I): HA 3.600 3.600 3.786 -0.186 RESID 208 (I): H 7.980 7.980 7.317 0.663 RESID 209 (M): N 119.140 119.140 119.593 -0.453 RESID 209 (M): HA 3.440 3.440 3.565 -0.125 RESID 209 (M): H 8.790 8.790 7.569 1.221 RESID 210 (E): N 117.300 117.300 119.395 -2.095 RESID 210 (E): HA 3.610 3.610 3.905 -0.295 RESID 210 (E): H 8.570 8.570 8.439 0.131 RESID 211 (R): N 117.920 117.920 118.264 -0.344 RESID 211 (R): HA 4.160 4.160 4.055 0.105 RESID 211 (R): H 7.190 7.190 7.336 -0.146 RESID 212 (V): N 120.210 120.210 117.222 2.988 RESID 212 (V): HA 3.470 3.470 3.589 -0.119 RESID 212 (V): H 8.290 8.290 7.747 0.543 RESID 213 (V): N 119.480 119.480 119.785 -0.305 RESID 213 (V): HA 3.630 3.630 3.561 0.069 RESID 213 (V): H 9.100 9.100 7.269 1.831 RESID 214 (E): N 121.370 121.370 119.229 2.141 RESID 214 (E): HA 3.540 3.540 3.924 -0.384 RESID 214 (E): H 8.080 8.080 7.568 0.512 RESID 215 (Q): N 114.730 114.730 118.330 -3.600 RESID 215 (Q): HA 3.940 3.940 4.099 -0.159 RESID 215 (Q): H 7.100 7.100 7.945 -0.845 RESID 216 (M): N 119.520 119.520 118.359 1.161 RESID 216 (M): HA 4.110 4.110 4.237 -0.127 RESID 216 (M): H 7.940 7.940 7.630 0.310 RESID 217 (C): N 119.170 119.170 118.667 0.503 RESID 217 (C): HA 4.360 4.360 4.315 0.045 RESID 217 (C): H 9.290 9.290 7.769 1.521 RESID 218 (I): N 123.870 123.870 119.898 3.972 RESID 218 (I): HA 3.490 3.490 3.743 -0.253 RESID 218 (I): H 8.310 8.310 7.908 0.402 RESID 219 (T): N 118.570 118.570 115.044 3.526 RESID 219 (T): HA 3.890 3.890 4.083 -0.193 RESID 219 (T): H 8.070 8.070 7.710 0.360 RESID 220 (Q): N 122.480 122.480 122.138 0.342 RESID 220 (Q): HA 3.620 3.620 4.152 -0.532 RESID 220 (Q): H 8.780 8.780 7.837 0.943 RESID 221 (Y): N 120.580 120.580 120.947 -0.367 RESID 221 (Y): HA 2.880 2.880 4.016 -1.136 RESID 221 (Y): H 8.600 8.600 7.887 0.713 RESID 222 (Q): N 119.960 119.960 118.758 1.202 RESID 222 (Q): HA 3.710 3.710 3.856 -0.146 RESID 222 (Q): H 8.210 8.210 7.928 0.282 RESID 223 (R): N 119.030 119.030 120.258 -1.228 RESID 223 (R): HA 3.950 3.950 3.937 0.013 RESID 223 (R): H 8.030 8.030 8.029 0.001 RESID 224 (E): N 117.750 117.750 117.274 0.476 RESID 224 (E): HA 4.010 4.010 4.013 -0.003 RESID 224 (E): H 8.300 8.300 7.669 0.631 RESID 225 (S): N 115.030 115.030 116.476 -1.446 RESID 225 (S): HA 3.950 3.950 3.884 0.066 RESID 225 (S): H 8.310 8.310 7.794 0.516 RESID 226 (Q): N 120.360 120.360 121.553 -1.193 RESID 226 (Q): HA 4.130 4.130 3.801 0.329 RESID 226 (Q): H 7.620 7.620 8.063 -0.443 RESID 227 (A): N 121.010 121.010 121.447 -0.437 RESID 227 (A): HA 4.140 4.140 4.115 0.025 RESID 227 (A): H 7.590 7.590 7.597 -0.007 RESID 228 (Y): N 118.650 118.650 119.019 -0.369 RESID 228 (Y): HA 4.210 4.210 4.267 -0.057 RESID 228 (Y): H 7.910 7.910 7.457 0.453 RESID 229 (Y): N 118.580 118.580 118.048 0.532 RESID 229 (Y): HA 4.340 4.340 3.992 0.348 RESID 229 (Y): H 7.860 7.860 8.708 -0.848 RESID 230 (Q): N 119.830 119.830 116.313 3.517 RESID 230 (Q): HA 4.210 4.210 4.058 0.152 RESID 230 (Q): H 7.910 7.910 8.042 -0.132 RESID 231 (R): N 120.880 120.880 119.980 0.900 RESID 231 (R): HA 4.240 4.240 4.150 0.090 RESID 231 (R): H 7.970 7.970 7.538 0.432 RESID 232 (G): N 109.490 109.490 106.397 3.093 RESID 232 (G): H 8.240 8.240 7.431 0.809 RESID 233 (A): N 124.110 124.110 125.074 -0.964 RESID 233 (A): HA 4.340 4.340 4.607 -0.267 RESID 233 (A): H 8.070 8.070 8.108 -0.038 N HA C CA CB H RESID 94 (L): -5.433 -0.307 ----- ----- ----- -0.272 RESID 95 (V): -2.588 0.164 ----- ----- ----- -0.042 RESID 96 (P): ----- -0.128 ----- ----- ----- ----- RESID 97 (R): -1.219 -0.352 ----- ----- ----- 0.474 RESID 98 (G): -0.615 ----- ----- ----- ----- 0.155 RESID 99 (S): -2.234 0.165 ----- ----- ----- -0.299 RESID 100 (H): 2.727 0.219 ----- ----- ----- 0.446 RESID 101 (M): 2.930 0.158 ----- ----- ----- 0.498 RESID 102 (S): 4.409 0.121 ----- ----- ----- 0.671 RESID 103 (N): 1.105 0.267 ----- ----- ----- 0.751 RESID 104 (K): 4.525 0.255 ----- ----- ----- 0.271 RESID 105 (P): ----- 0.019 ----- ----- ----- ----- RESID 106 (S): -1.539 -0.198 ----- ----- ----- 0.080 RESID 107 (K): 0.328 -0.063 ----- ----- ----- -0.195 RESID 108 (P): ----- -0.024 ----- ----- ----- ----- RESID 109 (K): -2.289 0.034 ----- ----- ----- 0.510 RESID 110 (T): -2.319 0.079 ----- ----- ----- -0.220 RESID 111 (N): -5.433 -0.033 ----- ----- ----- -0.150 RESID 112 (M): 1.847 0.000 ----- ----- ----- 0.074 RESID 113 (K): 3.858 0.228 ----- ----- ----- 0.057 RESID 114 (H): 5.272 0.105 ----- ----- ----- 0.522 RESID 115 (V): 1.340 -0.049 ----- ----- ----- 0.557 RESID 116 (A): 0.715 -0.186 ----- ----- ----- 0.542 RESID 117 (G): 0.264 ----- ----- ----- ----- 0.147 RESID 118 (A): -0.206 -0.640 ----- ----- ----- 0.015 RESID 119 (A): -0.179 -0.398 ----- ----- ----- -0.116 RESID 120 (A): -0.102 -1.066 ----- ----- ----- -2.367 RESID 121 (A): 0.058 -0.966 ----- ----- ----- -2.307 RESID 122 (G): 0.174 ----- ----- ----- ----- -0.047 RESID 123 (A): -0.528 0.161 ----- ----- ----- -0.245 RESID 124 (V): -0.190 0.351 ----- ----- ----- -0.036 RESID 125 (V): 6.756 0.183 ----- ----- ----- 0.198 RESID 126 (G): 4.573 ----- ----- ----- ----- 0.549 RESID 127 (G): -0.339 ----- ----- ----- ----- 0.648 RESID 128 (L): 2.242 0.351 ----- ----- ----- 0.378 RESID 129 (G): 2.635 ----- ----- ----- ----- 0.470 RESID 130 (G): 1.191 ----- ----- ----- ----- -0.076 RESID 131 (Y): -1.961 -0.042 ----- ----- ----- -0.280 RESID 132 (M): 0.058 -0.109 ----- ----- ----- 0.088 RESID 133 (L): -0.764 0.090 ----- ----- ----- 0.167 RESID 134 (G): 1.056 ----- ----- ----- ----- 0.146 RESID 135 (S): -1.613 -0.105 ----- ----- ----- 0.020 RESID 136 (V): -0.298 -0.523 ----- ----- ----- 0.109 RESID 137 (M): 1.421 0.090 ----- ----- ----- 0.382 RESID 138 (S): -0.013 -0.442 ----- ----- ----- 0.213 RESID 139 (R): 4.501 -0.027 ----- ----- ----- 0.365 RESID 140 (P): ----- -0.352 ----- ----- ----- ----- RESID 141 (L): 6.020 0.159 ----- ----- ----- 0.504 RESID 142 (I): 5.227 -0.036 ----- ----- ----- -0.443 RESID 143 (H): 4.643 0.730 ----- ----- ----- 0.322 RESID 144 (F): 6.011 -0.044 ----- ----- ----- 1.601 RESID 145 (G): 3.656 ----- ----- ----- ----- 0.515 RESID 146 (N): -3.938 -0.258 ----- ----- ----- -0.712 RESID 147 (D): 2.737 -0.223 ----- ----- ----- 0.077 RESID 148 (Y): -1.334 -0.175 ----- ----- ----- 0.169 RESID 149 (E): 2.054 0.491 ----- ----- ----- -0.293 RESID 150 (D): -1.263 -0.064 ----- ----- ----- 0.152 RESID 151 (R): -0.075 -0.163 ----- ----- ----- 0.458 RESID 152 (Y): 0.292 -0.494 ----- ----- ----- -0.215 RESID 153 (Y): -0.980 0.032 ----- ----- ----- 1.233 RESID 154 (R): -1.840 0.099 ----- ----- ----- -0.254 RESID 155 (E): -1.482 -0.180 ----- ----- ----- 0.023 RESID 156 (N): -2.744 0.177 ----- ----- ----- -0.334 RESID 157 (M): 1.584 -0.528 ----- ----- ----- 0.314 RESID 158 (Y): -0.136 -0.212 ----- ----- ----- -0.306 RESID 159 (R): -0.297 0.415 ----- ----- ----- 0.358 RESID 160 (Y): 6.028 -0.011 ----- ----- ----- 0.441 RESID 161 (P): ----- -0.211 ----- ----- ----- ----- RESID 162 (N): -1.944 -0.093 ----- ----- ----- 0.051 RESID 163 (Q): -4.457 -0.008 ----- ----- ----- -0.219 RESID 164 (V): -9.683 0.655 ----- ----- ----- 0.138 RESID 165 (Y): -6.216 0.821 ----- ----- ----- 0.417 RESID 166 (Y): -13.239 0.042 ----- ----- ----- -0.494 RESID 168 (P): ----- 0.175 ----- ----- ----- ----- RESID 169 (V): -1.218 0.279 ----- ----- ----- 0.297 RESID 171 (Q): 1.730 -0.151 ----- ----- ----- -0.186 RESID 174 (N): -8.036 ----- ----- ----- ----- ----- RESID 175 (Q): -4.746 ----- ----- ----- ----- -0.082 RESID 176 (N): -0.231 -0.248 ----- ----- ----- -0.187 RESID 177 (N): 2.225 -0.012 ----- ----- ----- 0.197 RESID 179 (V): 5.004 -0.274 ----- ----- ----- 1.334 RESID 180 (H): -2.937 0.220 ----- ----- ----- 0.856 RESID 181 (D): 0.177 0.266 ----- ----- ----- -0.533 RESID 182 (C): -0.624 0.581 ----- ----- ----- 0.706 RESID 183 (V): 4.966 0.007 ----- ----- ----- 1.151 RESID 184 (N): -2.824 -0.065 ----- ----- ----- 0.480 RESID 185 (I): -0.957 0.056 ----- ----- ----- 0.849 RESID 186 (T): 3.138 -0.132 ----- ----- ----- 0.470 RESID 187 (V): -1.060 -0.114 ----- ----- ----- 1.057 RESID 188 (K): 2.612 0.122 ----- ----- ----- -0.265 RESID 189 (Q): -0.959 -0.050 ----- ----- ----- 0.243 RESID 190 (H): -1.540 0.206 ----- ----- ----- 0.379 RESID 191 (T): -1.910 0.328 ----- ----- ----- 0.303 RESID 192 (V): 2.619 0.232 ----- ----- ----- 0.368 RESID 193 (T): 5.307 -0.086 ----- ----- ----- 0.179 RESID 194 (T): 3.775 -0.432 ----- ----- ----- 0.421 RESID 195 (T): 0.573 0.256 ----- ----- ----- 0.522 RESID 196 (T): 2.663 -0.026 ----- ----- ----- -0.060 RESID 197 (K): 0.485 0.025 ----- ----- ----- -0.349 RESID 198 (G): 1.779 ----- ----- ----- ----- -0.248 RESID 199 (E): -1.078 0.128 ----- ----- ----- -0.349 RESID 200 (N): -2.397 0.053 ----- ----- ----- 0.413 RESID 201 (F): 3.286 0.394 ----- ----- ----- 1.807 RESID 202 (T): 5.521 0.005 ----- ----- ----- 1.411 RESID 203 (E): -0.798 -0.172 ----- ----- ----- 0.167 RESID 204 (T): 0.374 -0.368 ----- ----- ----- 0.100 RESID 205 (D): -2.374 -0.012 ----- ----- ----- -0.275 RESID 206 (I): -0.692 0.054 ----- ----- ----- 0.746 RESID 207 (K): 0.226 0.091 ----- ----- ----- 0.022 RESID 208 (I): 0.517 -0.186 ----- ----- ----- 0.663 RESID 209 (M): -0.453 -0.125 ----- ----- ----- 1.221 RESID 210 (E): -2.095 -0.295 ----- ----- ----- 0.131 RESID 211 (R): -0.344 0.105 ----- ----- ----- -0.146 RESID 212 (V): 2.988 -0.119 ----- ----- ----- 0.543 RESID 213 (V): -0.305 0.069 ----- ----- ----- 1.831 RESID 214 (E): 2.141 -0.384 ----- ----- ----- 0.512 RESID 215 (Q): -3.600 -0.159 ----- ----- ----- -0.845 RESID 216 (M): 1.161 -0.127 ----- ----- ----- 0.310 RESID 217 (C): 0.503 0.045 ----- ----- ----- 1.521 RESID 218 (I): 3.972 -0.253 ----- ----- ----- 0.402 RESID 219 (T): 3.526 -0.193 ----- ----- ----- 0.360 RESID 220 (Q): 0.342 -0.532 ----- ----- ----- 0.943 RESID 221 (Y): -0.367 -1.136 ----- ----- ----- 0.713 RESID 222 (Q): 1.202 -0.146 ----- ----- ----- 0.282 RESID 223 (R): -1.228 0.013 ----- ----- ----- 0.001 RESID 224 (E): 0.476 -0.003 ----- ----- ----- 0.631 RESID 225 (S): -1.446 0.066 ----- ----- ----- 0.516 RESID 226 (Q): -1.193 0.329 ----- ----- ----- -0.443 RESID 227 (A): -0.437 0.025 ----- ----- ----- -0.007 RESID 228 (Y): -0.369 -0.057 ----- ----- ----- 0.453 RESID 229 (Y): 0.532 0.348 ----- ----- ----- -0.848 RESID 230 (Q): 3.517 0.152 ----- ----- ----- -0.132 RESID 231 (R): 0.900 0.090 ----- ----- ----- 0.432 RESID 232 (G): 3.093 ----- ----- ----- ----- 0.809 RESID 233 (A): -0.964 -0.267 ----- ----- ----- -0.038 DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 130 Average Difference: -0.279 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 146 Average Difference: 0.004 +/- 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: 0.627 ppm Count: 129 Average Difference: -0.220 +/- 0.590 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 111.472 -0.882 RESID 93 (G): H 8.400 8.400 8.045 0.355 RESID 94 (L): N 121.810 121.810 125.073 -3.263 RESID 94 (L): HA 4.340 4.340 4.727 -0.387 RESID 94 (L): H 8.090 8.090 8.324 -0.234 RESID 95 (V): N 123.560 123.560 125.126 -1.566 RESID 95 (V): HA 4.360 4.360 4.421 -0.061 RESID 95 (V): H 8.190 8.190 8.436 -0.246 RESID 96 (P): HA 4.380 4.380 4.839 -0.459 RESID 97 (R): N 122.050 122.050 117.835 4.215 RESID 97 (R): HA 4.300 4.300 5.009 -0.709 RESID 97 (R): H 8.480 8.480 8.963 -0.483 RESID 98 (G): N 110.210 110.210 110.332 -0.122 RESID 98 (G): H 8.460 8.460 8.166 0.294 RESID 99 (S): N 115.420 115.420 117.055 -1.635 RESID 99 (S): HA 4.410 4.410 4.181 0.229 RESID 99 (S): H 8.210 8.210 8.746 -0.536 RESID 100 (H): N 120.680 120.680 118.818 1.862 RESID 100 (H): HA 4.690 4.690 4.408 0.282 RESID 100 (H): H 8.590 8.590 8.491 0.099 RESID 101 (M): N 121.820 121.820 118.739 3.081 RESID 101 (M): HA 4.460 4.460 4.106 0.354 RESID 101 (M): H 8.360 8.360 7.255 1.105 RESID 102 (S): N 117.190 117.190 113.050 4.140 RESID 102 (S): HA 4.440 4.440 4.290 0.150 RESID 102 (S): H 8.400 8.400 7.895 0.505 RESID 103 (N): N 121.040 121.040 117.067 3.973 RESID 103 (N): HA 4.710 4.710 4.415 0.295 RESID 103 (N): H 8.460 8.460 7.617 0.843 RESID 104 (K): N 122.780 122.780 117.002 5.778 RESID 104 (K): HA 4.580 4.580 4.265 0.315 RESID 104 (K): H 8.260 8.260 8.080 0.180 RESID 105 (P): HA 4.440 4.440 4.380 0.060 RESID 106 (S): N 117.000 117.000 117.853 -0.853 RESID 106 (S): HA 4.420 4.420 4.587 -0.167 RESID 106 (S): H 8.460 8.460 8.429 0.031 RESID 107 (K): N 124.200 124.200 125.149 -0.949 RESID 107 (K): HA 4.600 4.600 4.714 -0.114 RESID 107 (K): H 8.340 8.340 8.584 -0.244 RESID 108 (P): HA 4.410 4.410 4.478 -0.068 RESID 109 (K): N 122.080 122.080 123.984 -1.904 RESID 109 (K): HA 4.330 4.330 4.590 -0.260 RESID 109 (K): H 8.520 8.520 8.120 0.400 RESID 110 (T): N 115.310 115.310 120.151 -4.841 RESID 110 (T): HA 4.320 4.320 4.554 -0.234 RESID 110 (T): H 8.140 8.140 8.764 -0.624 RESID 111 (N): N 121.370 121.370 124.081 -2.711 RESID 111 (N): HA 4.710 4.710 4.675 0.035 RESID 111 (N): H 8.540 8.540 8.342 0.198 RESID 112 (M): N 121.230 121.230 117.876 3.354 RESID 112 (M): HA 4.430 4.430 4.278 0.152 RESID 112 (M): H 8.350 8.350 8.171 0.179 RESID 113 (K): N 122.470 122.470 118.813 3.657 RESID 113 (K): HA 4.240 4.240 4.146 0.094 RESID 113 (K): H 8.300 8.300 8.439 -0.139 RESID 114 (H): N 120.610 120.610 118.023 2.587 RESID 114 (H): HA 4.680 4.680 4.630 0.050 RESID 114 (H): H 8.500 8.500 7.810 0.690 RESID 115 (V): N 122.720 122.720 118.669 4.051 RESID 115 (V): HA 4.090 4.090 3.898 0.192 RESID 115 (V): H 8.180 8.180 7.343 0.837 RESID 116 (A): N 128.260 128.260 128.913 -0.653 RESID 116 (A): HA 4.290 4.290 4.374 -0.084 RESID 116 (A): H 8.460 8.460 8.212 0.248 RESID 117 (G): N 108.680 108.680 107.811 0.869 RESID 117 (G): H 8.370 8.370 10.315 -1.945 RESID 118 (A): N 123.850 123.850 122.568 1.282 RESID 118 (A): HA 4.280 4.280 5.425 -1.145 RESID 118 (A): H 8.150 8.150 10.288 -2.138 RESID 119 (A): N 123.270 123.270 124.220 -0.950 RESID 119 (A): HA 4.260 4.260 4.734 -0.474 RESID 119 (A): H 8.290 8.290 8.404 -0.114 RESID 120 (A): N 123.360 123.360 123.899 -0.539 RESID 120 (A): HA 4.260 4.260 4.820 -0.560 RESID 120 (A): H 8.210 8.210 8.475 -0.265 RESID 121 (A): N 123.300 123.300 124.367 -1.067 RESID 121 (A): HA 4.280 4.280 4.603 -0.323 RESID 121 (A): H 8.230 8.230 8.231 -0.001 RESID 122 (G): N 107.910 107.910 106.911 0.999 RESID 122 (G): H 8.270 8.270 8.359 -0.089 RESID 123 (A): N 123.520 123.520 123.156 0.364 RESID 123 (A): HA 4.340 4.340 4.155 0.185 RESID 123 (A): H 8.060 8.060 8.371 -0.311 RESID 124 (V): N 119.560 119.560 121.011 -1.451 RESID 124 (V): HA 4.110 4.110 3.861 0.249 RESID 124 (V): H 8.120 8.120 8.093 0.027 RESID 125 (V): N 124.580 124.580 120.390 4.190 RESID 125 (V): HA 4.070 4.070 3.822 0.248 RESID 125 (V): H 8.260 8.260 7.731 0.529 RESID 126 (G): N 113.250 113.250 108.314 4.936 RESID 126 (G): H 8.550 8.550 8.363 0.187 RESID 127 (G): N 108.350 108.350 107.904 0.446 RESID 127 (G): H 8.260 8.260 7.691 0.569 RESID 128 (L): N 121.710 121.710 120.093 1.617 RESID 128 (L): HA 4.340 4.340 3.806 0.534 RESID 128 (L): H 8.190 8.190 8.270 -0.080 RESID 129 (G): N 109.720 109.720 107.068 2.652 RESID 129 (G): H 8.520 8.520 8.654 -0.134 RESID 130 (G): N 109.150 109.150 111.438 -2.288 RESID 130 (G): H 8.360 8.360 8.090 0.270 RESID 131 (Y): N 117.850 117.850 118.724 -0.874 RESID 131 (Y): HA 4.420 4.420 4.866 -0.446 RESID 131 (Y): H 7.800 7.800 8.179 -0.379 RESID 132 (M): N 121.240 121.240 122.021 -0.781 RESID 132 (M): HA 4.500 4.500 4.587 -0.087 RESID 132 (M): H 9.100 9.100 8.570 0.530 RESID 133 (L): N 121.250 121.250 121.442 -0.192 RESID 133 (L): HA 4.510 4.510 4.447 0.063 RESID 133 (L): H 8.060 8.060 7.675 0.385 RESID 134 (G): N 114.950 114.950 113.067 1.883 RESID 134 (G): H 9.380 9.380 9.469 -0.089 RESID 135 (S): N 113.120 113.120 113.538 -0.418 RESID 135 (S): HA 4.430 4.430 4.093 0.337 RESID 135 (S): H 8.290 8.290 8.204 0.086 RESID 136 (V): N 121.990 121.990 116.735 5.255 RESID 136 (V): HA 4.020 4.020 3.681 0.339 RESID 136 (V): H 8.460 8.460 8.386 0.074 RESID 137 (M): N 126.190 126.190 122.137 4.053 RESID 137 (M): HA 4.760 4.760 4.357 0.403 RESID 137 (M): H 8.850 8.850 7.787 1.063 RESID 138 (S): N 116.250 116.250 115.770 0.480 RESID 138 (S): HA 4.310 4.310 4.674 -0.364 RESID 138 (S): H 8.400 8.400 7.933 0.467 RESID 139 (R): N 126.250 126.250 122.069 4.181 RESID 139 (R): HA 4.380 4.380 4.391 -0.011 RESID 139 (R): H 8.620 8.620 8.344 0.276 RESID 140 (P): HA 4.360 4.360 4.619 -0.259 RESID 141 (L): N 125.260 125.260 121.223 4.037 RESID 141 (L): HA 4.560 4.560 4.304 0.256 RESID 141 (L): H 8.690 8.690 8.212 0.478 RESID 142 (I): N 122.170 122.170 117.242 4.928 RESID 142 (I): HA 3.920 3.920 3.759 0.161 RESID 142 (I): H 6.950 6.950 7.320 -0.370 RESID 143 (H): N 121.910 121.910 116.688 5.222 RESID 143 (H): HA 4.920 4.920 4.218 0.702 RESID 143 (H): H 8.310 8.310 8.307 0.003 RESID 144 (F): N 125.270 125.270 118.333 6.937 RESID 144 (F): HA 4.210 4.210 4.217 -0.007 RESID 144 (F): H 10.300 10.300 8.416 1.884 RESID 145 (G): N 108.720 108.720 106.222 2.498 RESID 145 (G): H 9.020 9.020 8.381 0.639 RESID 146 (N): N 114.380 114.380 119.401 -5.021 RESID 146 (N): HA 4.850 4.850 4.982 -0.132 RESID 146 (N): H 7.260 7.260 7.898 -0.638 RESID 147 (D): N 123.380 123.380 121.687 1.693 RESID 147 (D): HA 4.420 4.420 4.663 -0.243 RESID 147 (D): H 8.960 8.960 8.686 0.274 RESID 148 (Y): N 120.140 120.140 120.766 -0.626 RESID 148 (Y): HA 4.200 4.200 4.334 -0.134 RESID 148 (Y): H 8.370 8.370 8.176 0.194 RESID 149 (E): N 119.660 119.660 117.928 1.732 RESID 149 (E): HA 3.520 3.520 2.988 0.532 RESID 149 (E): H 8.320 8.320 8.377 -0.057 RESID 150 (D): N 118.310 118.310 119.719 -1.409 RESID 150 (D): HA 4.670 4.670 4.707 -0.037 RESID 150 (D): H 7.970 7.970 7.677 0.293 RESID 151 (R): N 120.130 120.130 119.983 0.147 RESID 151 (R): HA 3.990 3.990 4.232 -0.242 RESID 151 (R): H 8.080 8.080 7.925 0.155 RESID 152 (Y): N 121.200 121.200 119.978 1.222 RESID 152 (Y): HA 3.830 3.830 4.373 -0.543 RESID 152 (Y): H 8.460 8.460 8.426 0.034 RESID 153 (Y): N 119.240 119.240 121.556 -2.316 RESID 153 (Y): HA 4.280 4.280 4.265 0.015 RESID 153 (Y): H 8.830 8.830 8.513 0.317 RESID 154 (R): N 116.810 116.810 116.196 0.614 RESID 154 (R): HA 3.670 3.670 3.754 -0.084 RESID 154 (R): H 7.620 7.620 7.600 0.020 RESID 155 (E): N 115.700 115.700 120.085 -4.385 RESID 155 (E): HA 4.080 4.080 4.098 -0.018 RESID 155 (E): H 7.980 7.980 7.779 0.201 RESID 156 (N): N 115.130 115.130 116.488 -1.358 RESID 156 (N): HA 4.590 4.590 4.391 0.199 RESID 156 (N): H 7.560 7.560 8.251 -0.691 RESID 157 (M): N 120.070 120.070 120.299 -0.229 RESID 157 (M): HA 3.650 3.650 4.020 -0.370 RESID 157 (M): H 7.570 7.570 7.312 0.258 RESID 158 (Y): N 114.540 114.540 114.133 0.407 RESID 158 (Y): HA 4.200 4.200 4.296 -0.096 RESID 158 (Y): H 7.560 7.560 7.939 -0.379 RESID 159 (R): N 118.870 118.870 117.878 0.992 RESID 159 (R): HA 4.060 4.060 3.691 0.369 RESID 159 (R): H 7.550 7.550 7.281 0.269 RESID 160 (Y): N 120.320 120.320 112.452 7.868 RESID 160 (Y): HA 4.950 4.950 4.764 0.186 RESID 160 (Y): H 7.450 7.450 7.016 0.434 RESID 161 (P): HA 4.400 4.400 4.558 -0.158 RESID 162 (N): N 115.510 115.510 118.718 -3.208 RESID 162 (N): HA 4.640 4.640 4.826 -0.186 RESID 162 (N): H 8.540 8.540 8.755 -0.215 RESID 163 (Q): N 112.990 112.990 118.476 -5.486 RESID 163 (Q): HA 4.510 4.510 4.515 -0.005 RESID 163 (Q): H 7.300 7.300 7.520 -0.220 RESID 164 (V): N 112.650 112.650 121.883 -9.233 RESID 164 (V): HA 4.910 4.910 4.118 0.792 RESID 164 (V): H 8.590 8.590 8.261 0.329 RESID 165 (Y): N 121.200 121.200 124.440 -3.240 RESID 165 (Y): HA 5.560 5.560 4.539 1.021 RESID 165 (Y): H 8.440 8.440 8.322 0.118 RESID 166 (Y): N 111.090 111.090 121.178 -10.088 RESID 166 (Y): HA 4.800 4.800 4.908 -0.108 RESID 166 (Y): H 8.580 8.580 8.643 -0.063 RESID 168 (P): HA 4.580 4.580 4.449 0.131 RESID 169 (V): N 119.110 119.110 115.715 3.395 RESID 169 (V): HA 4.230 4.230 4.144 0.086 RESID 169 (V): H 8.580 8.580 7.397 1.183 RESID 171 (Q): N 120.290 120.290 115.379 4.911 RESID 171 (Q): HA 4.420 4.420 4.214 0.206 RESID 171 (Q): H 7.940 7.940 7.978 -0.038 RESID 174 (N): N 113.430 113.430 118.110 -4.680 RESID 175 (Q): N 119.880 119.880 117.465 2.415 RESID 175 (Q): H 8.620 8.620 8.731 -0.111 RESID 176 (N): N 117.320 117.320 114.236 3.084 RESID 176 (N): HA 4.210 4.210 4.498 -0.288 RESID 176 (N): H 8.410 8.410 8.621 -0.211 RESID 177 (N): N 118.520 118.520 119.062 -0.542 RESID 177 (N): HA 4.560 4.560 4.736 -0.176 RESID 177 (N): H 8.580 8.580 8.059 0.521 RESID 179 (V): N 120.290 120.290 117.817 2.473 RESID 179 (V): HA 3.440 3.440 3.387 0.053 RESID 179 (V): H 8.900 8.900 7.520 1.380 RESID 180 (H): N 116.690 116.690 118.805 -2.115 RESID 180 (H): HA 4.320 4.320 4.095 0.225 RESID 180 (H): H 8.380 8.380 7.927 0.453 RESID 181 (D): N 118.460 118.460 119.078 -0.618 RESID 181 (D): HA 4.550 4.550 4.455 0.095 RESID 181 (D): H 7.480 7.480 8.083 -0.603 RESID 182 (C): N 119.160 119.160 117.480 1.680 RESID 182 (C): HA 4.690 4.690 4.131 0.559 RESID 182 (C): H 8.070 8.070 7.363 0.707 RESID 183 (V): N 124.520 124.520 118.926 5.594 RESID 183 (V): HA 3.660 3.660 3.683 -0.023 RESID 183 (V): H 9.200 9.200 7.419 1.781 RESID 184 (N): N 116.560 116.560 120.395 -3.835 RESID 184 (N): HA 4.300 4.300 4.334 -0.034 RESID 184 (N): H 7.650 7.650 7.518 0.132 RESID 185 (I): N 117.930 117.930 117.478 0.452 RESID 185 (I): HA 3.760 3.760 3.795 -0.035 RESID 185 (I): H 8.600 8.600 7.702 0.898 RESID 186 (T): N 118.220 118.220 116.792 1.428 RESID 186 (T): HA 4.070 4.070 4.065 0.005 RESID 186 (T): H 8.150 8.150 7.438 0.712 RESID 187 (V): N 120.970 120.970 121.521 -0.551 RESID 187 (V): HA 3.590 3.590 3.487 0.103 RESID 187 (V): H 8.780 8.780 8.226 0.554 RESID 188 (K): N 121.550 121.550 118.609 2.941 RESID 188 (K): HA 4.040 4.040 3.997 0.043 RESID 188 (K): H 7.870 7.870 7.500 0.370 RESID 189 (Q): N 117.000 117.000 117.704 -0.704 RESID 189 (Q): HA 4.040 4.040 4.156 -0.116 RESID 189 (Q): H 8.520 8.520 8.023 0.497 RESID 190 (H): N 118.710 118.710 121.542 -2.832 RESID 190 (H): HA 4.580 4.580 4.458 0.121 RESID 190 (H): H 8.310 8.310 8.077 0.233 RESID 191 (T): N 113.400 113.400 113.792 -0.392 RESID 191 (T): HA 4.080 4.080 3.927 0.153 RESID 191 (T): H 8.250 8.250 7.963 0.287 RESID 192 (V): N 122.660 122.660 122.266 0.394 RESID 192 (V): HA 3.940 3.940 3.763 0.177 RESID 192 (V): H 8.060 8.060 7.588 0.472 RESID 193 (T): N 115.560 115.560 113.646 1.914 RESID 193 (T): HA 4.130 4.130 4.047 0.083 RESID 193 (T): H 8.190 8.190 8.627 -0.437 RESID 194 (T): N 115.140 115.140 116.069 -0.929 RESID 194 (T): HA 4.080 4.080 4.600 -0.520 RESID 194 (T): H 7.970 7.970 7.754 0.216 RESID 195 (T): N 117.160 117.160 118.037 -0.877 RESID 195 (T): HA 4.370 4.370 4.146 0.224 RESID 195 (T): H 8.170 8.170 7.936 0.234 RESID 196 (T): N 116.530 116.530 114.539 1.991 RESID 196 (T): HA 4.180 4.180 4.089 0.091 RESID 196 (T): H 7.940 7.940 7.775 0.165 RESID 197 (K): N 120.250 120.250 118.353 1.897 RESID 197 (K): HA 4.360 4.360 4.401 -0.041 RESID 197 (K): H 7.620 7.620 7.806 -0.186 RESID 198 (G): N 108.170 108.170 107.847 0.323 RESID 198 (G): H 7.980 7.980 8.064 -0.084 RESID 199 (E): N 120.080 120.080 119.814 0.266 RESID 199 (E): HA 4.270 4.270 4.002 0.268 RESID 199 (E): H 7.580 7.580 7.903 -0.323 RESID 200 (N): N 119.220 119.220 122.097 -2.877 RESID 200 (N): HA 4.700 4.700 4.657 0.043 RESID 200 (N): H 8.460 8.460 7.992 0.468 RESID 201 (F): N 121.600 121.600 118.854 2.746 RESID 201 (F): HA 5.230 5.230 4.473 0.757 RESID 201 (F): H 8.620 8.620 7.598 1.022 RESID 202 (T): N 115.650 115.650 111.768 3.882 RESID 202 (T): HA 4.620 4.620 4.347 0.273 RESID 202 (T): H 9.630 9.630 8.008 1.622 RESID 203 (E): N 119.650 119.650 119.498 0.152 RESID 203 (E): HA 4.030 4.030 4.260 -0.230 RESID 203 (E): H 9.090 9.090 8.968 0.122 RESID 204 (T): N 116.320 116.320 115.331 0.989 RESID 204 (T): HA 3.780 3.780 4.175 -0.395 RESID 204 (T): H 7.910 7.910 8.171 -0.261 RESID 205 (D): N 119.310 119.310 122.450 -3.140 RESID 205 (D): HA 4.510 4.510 4.515 -0.005 RESID 205 (D): H 7.480 7.480 7.698 -0.218 RESID 206 (I): N 118.740 118.740 119.322 -0.582 RESID 206 (I): HA 3.410 3.410 3.384 0.026 RESID 206 (I): H 8.060 8.060 7.441 0.619 RESID 207 (K): N 119.370 119.370 120.401 -1.031 RESID 207 (K): HA 4.030 4.030 3.979 0.051 RESID 207 (K): H 7.770 7.770 7.561 0.209 RESID 208 (I): N 119.650 119.650 118.452 1.198 RESID 208 (I): HA 3.600 3.600 3.897 -0.297 RESID 208 (I): H 7.980 7.980 7.617 0.363 RESID 209 (M): N 119.140 119.140 118.925 0.215 RESID 209 (M): HA 3.440 3.440 3.861 -0.421 RESID 209 (M): H 8.790 8.790 7.176 1.614 RESID 210 (E): N 117.300 117.300 118.363 -1.063 RESID 210 (E): HA 3.610 3.610 3.962 -0.352 RESID 210 (E): H 8.570 8.570 8.610 -0.040 RESID 211 (R): N 117.920 117.920 118.972 -1.052 RESID 211 (R): HA 4.160 4.160 4.155 0.005 RESID 211 (R): H 7.190 7.190 7.632 -0.442 RESID 212 (V): N 120.210 120.210 117.576 2.634 RESID 212 (V): HA 3.470 3.470 3.559 -0.089 RESID 212 (V): H 8.290 8.290 7.910 0.380 RESID 213 (V): N 119.480 119.480 119.487 -0.007 RESID 213 (V): HA 3.630 3.630 3.641 -0.011 RESID 213 (V): H 9.100 9.100 7.659 1.441 RESID 214 (E): N 121.370 121.370 118.112 3.258 RESID 214 (E): HA 3.540 3.540 4.052 -0.512 RESID 214 (E): H 8.080 8.080 7.643 0.437 RESID 215 (Q): N 114.730 114.730 118.304 -3.574 RESID 215 (Q): HA 3.940 3.940 4.078 -0.138 RESID 215 (Q): H 7.100 7.100 8.170 -1.070 RESID 216 (M): N 119.520 119.520 118.862 0.658 RESID 216 (M): HA 4.110 4.110 4.141 -0.031 RESID 216 (M): H 7.940 7.940 8.508 -0.568 RESID 217 (C): N 119.170 119.170 118.067 1.103 RESID 217 (C): HA 4.360 4.360 4.205 0.155 RESID 217 (C): H 9.290 9.290 7.625 1.665 RESID 218 (I): N 123.870 123.870 120.091 3.779 RESID 218 (I): HA 3.490 3.490 3.804 -0.314 RESID 218 (I): H 8.310 8.310 8.270 0.040 RESID 219 (T): N 118.570 118.570 115.011 3.559 RESID 219 (T): HA 3.890 3.890 4.106 -0.216 RESID 219 (T): H 8.070 8.070 7.808 0.262 RESID 220 (Q): N 122.480 122.480 120.912 1.568 RESID 220 (Q): HA 3.620 3.620 4.262 -0.642 RESID 220 (Q): H 8.780 8.780 7.651 1.129 RESID 221 (Y): N 120.580 120.580 122.525 -1.945 RESID 221 (Y): HA 2.880 2.880 4.686 -1.806 RESID 221 (Y): H 8.600 8.600 7.832 0.768 RESID 222 (Q): N 119.960 119.960 117.655 2.305 RESID 222 (Q): HA 3.710 3.710 3.865 -0.155 RESID 222 (Q): H 8.210 8.210 8.028 0.182 RESID 223 (R): N 119.030 119.030 120.424 -1.394 RESID 223 (R): HA 3.950 3.950 3.958 -0.008 RESID 223 (R): H 8.030 8.030 7.632 0.398 RESID 224 (E): N 117.750 117.750 118.603 -0.853 RESID 224 (E): HA 4.010 4.010 4.037 -0.027 RESID 224 (E): H 8.300 8.300 7.841 0.459 RESID 225 (S): N 115.030 115.030 116.671 -1.641 RESID 225 (S): HA 3.950 3.950 3.937 0.013 RESID 225 (S): H 8.310 8.310 8.437 -0.127 RESID 226 (Q): N 120.360 120.360 120.514 -0.154 RESID 226 (Q): HA 4.130 4.130 3.947 0.183 RESID 226 (Q): H 7.620 7.620 7.631 -0.011 RESID 227 (A): N 121.010 121.010 122.127 -1.117 RESID 227 (A): HA 4.140 4.140 4.103 0.037 RESID 227 (A): H 7.590 7.590 7.781 -0.191 RESID 228 (Y): N 118.650 118.650 120.056 -1.406 RESID 228 (Y): HA 4.210 4.210 4.100 0.110 RESID 228 (Y): H 7.910 7.910 7.795 0.115 RESID 229 (Y): N 118.580 118.580 117.413 1.167 RESID 229 (Y): HA 4.340 4.340 4.018 0.322 RESID 229 (Y): H 7.860 7.860 8.679 -0.819 RESID 230 (Q): N 119.830 119.830 117.597 2.233 RESID 230 (Q): HA 4.210 4.210 4.043 0.167 RESID 230 (Q): H 7.910 7.910 7.884 0.026 RESID 231 (R): N 120.880 120.880 120.298 0.582 RESID 231 (R): HA 4.240 4.240 4.049 0.191 RESID 231 (R): H 7.970 7.970 7.953 0.017 RESID 232 (G): N 109.490 109.490 105.445 4.045 RESID 232 (G): H 8.240 8.240 7.368 0.872 RESID 233 (A): N 124.110 124.110 123.545 0.565 RESID 233 (A): HA 4.340 4.340 4.706 -0.366 RESID 233 (A): H 8.070 8.070 8.024 0.046 N HA C CA CB H RESID 94 (L): -3.263 -0.387 ----- ----- ----- -0.234 RESID 95 (V): -1.566 -0.061 ----- ----- ----- -0.246 RESID 96 (P): ----- -0.459 ----- ----- ----- ----- RESID 97 (R): 4.215 -0.709 ----- ----- ----- -0.483 RESID 98 (G): -0.122 ----- ----- ----- ----- 0.294 RESID 99 (S): -1.635 0.229 ----- ----- ----- -0.536 RESID 100 (H): 1.862 0.282 ----- ----- ----- 0.099 RESID 101 (M): 3.081 0.354 ----- ----- ----- 1.105 RESID 102 (S): 4.140 0.150 ----- ----- ----- 0.505 RESID 103 (N): 3.973 0.295 ----- ----- ----- 0.843 RESID 104 (K): 5.778 0.315 ----- ----- ----- 0.180 RESID 105 (P): ----- 0.060 ----- ----- ----- ----- RESID 106 (S): -0.853 -0.167 ----- ----- ----- 0.031 RESID 107 (K): -0.949 -0.114 ----- ----- ----- -0.244 RESID 108 (P): ----- -0.068 ----- ----- ----- ----- RESID 109 (K): -1.904 -0.260 ----- ----- ----- 0.400 RESID 110 (T): -4.841 -0.234 ----- ----- ----- -0.624 RESID 111 (N): -2.711 0.035 ----- ----- ----- 0.198 RESID 112 (M): 3.354 0.152 ----- ----- ----- 0.179 RESID 113 (K): 3.657 0.094 ----- ----- ----- -0.139 RESID 114 (H): 2.587 0.050 ----- ----- ----- 0.690 RESID 115 (V): 4.051 0.192 ----- ----- ----- 0.837 RESID 116 (A): -0.653 -0.084 ----- ----- ----- 0.248 RESID 117 (G): 0.869 ----- ----- ----- ----- -1.945 RESID 118 (A): 1.282 -1.145 ----- ----- ----- -2.138 RESID 119 (A): -0.950 -0.474 ----- ----- ----- -0.114 RESID 120 (A): -0.539 -0.560 ----- ----- ----- -0.265 RESID 121 (A): -1.067 -0.323 ----- ----- ----- -0.001 RESID 122 (G): 0.999 ----- ----- ----- ----- -0.089 RESID 123 (A): 0.364 0.185 ----- ----- ----- -0.311 RESID 124 (V): -1.451 0.249 ----- ----- ----- 0.027 RESID 125 (V): 4.190 0.248 ----- ----- ----- 0.529 RESID 126 (G): 4.936 ----- ----- ----- ----- 0.187 RESID 127 (G): 0.446 ----- ----- ----- ----- 0.569 RESID 128 (L): 1.617 0.534 ----- ----- ----- -0.080 RESID 129 (G): 2.652 ----- ----- ----- ----- -0.134 RESID 130 (G): -2.288 ----- ----- ----- ----- 0.270 RESID 131 (Y): -0.874 -0.446 ----- ----- ----- -0.379 RESID 132 (M): -0.781 -0.087 ----- ----- ----- 0.530 RESID 133 (L): -0.192 0.063 ----- ----- ----- 0.385 RESID 134 (G): 1.883 ----- ----- ----- ----- -0.089 RESID 135 (S): -0.418 0.337 ----- ----- ----- 0.086 RESID 136 (V): 5.255 0.339 ----- ----- ----- 0.074 RESID 137 (M): 4.053 0.403 ----- ----- ----- 1.063 RESID 138 (S): 0.480 -0.364 ----- ----- ----- 0.467 RESID 139 (R): 4.181 -0.011 ----- ----- ----- 0.276 RESID 140 (P): ----- -0.259 ----- ----- ----- ----- RESID 141 (L): 4.037 0.256 ----- ----- ----- 0.478 RESID 142 (I): 4.928 0.161 ----- ----- ----- -0.370 RESID 143 (H): 5.222 0.702 ----- ----- ----- 0.003 RESID 144 (F): 6.937 -0.007 ----- ----- ----- 1.884 RESID 145 (G): 2.498 ----- ----- ----- ----- 0.639 RESID 146 (N): -5.021 -0.132 ----- ----- ----- -0.638 RESID 147 (D): 1.693 -0.243 ----- ----- ----- 0.274 RESID 148 (Y): -0.626 -0.134 ----- ----- ----- 0.194 RESID 149 (E): 1.732 0.532 ----- ----- ----- -0.057 RESID 150 (D): -1.409 -0.037 ----- ----- ----- 0.293 RESID 151 (R): 0.147 -0.242 ----- ----- ----- 0.155 RESID 152 (Y): 1.222 -0.543 ----- ----- ----- 0.034 RESID 153 (Y): -2.316 0.015 ----- ----- ----- 0.317 RESID 154 (R): 0.614 -0.084 ----- ----- ----- 0.020 RESID 155 (E): -4.385 -0.018 ----- ----- ----- 0.201 RESID 156 (N): -1.358 0.199 ----- ----- ----- -0.691 RESID 157 (M): -0.229 -0.370 ----- ----- ----- 0.258 RESID 158 (Y): 0.407 -0.096 ----- ----- ----- -0.379 RESID 159 (R): 0.992 0.369 ----- ----- ----- 0.269 RESID 160 (Y): 7.868 0.186 ----- ----- ----- 0.434 RESID 161 (P): ----- -0.158 ----- ----- ----- ----- RESID 162 (N): -3.208 -0.186 ----- ----- ----- -0.215 RESID 163 (Q): -5.486 -0.005 ----- ----- ----- -0.220 RESID 164 (V): -9.233 0.792 ----- ----- ----- 0.329 RESID 165 (Y): -3.240 1.021 ----- ----- ----- 0.118 RESID 166 (Y): -10.088 -0.108 ----- ----- ----- -0.063 RESID 168 (P): ----- 0.131 ----- ----- ----- ----- RESID 169 (V): 3.395 0.086 ----- ----- ----- 1.183 RESID 171 (Q): 4.911 0.206 ----- ----- ----- -0.038 RESID 174 (N): -4.680 ----- ----- ----- ----- ----- RESID 175 (Q): 2.415 ----- ----- ----- ----- -0.111 RESID 176 (N): 3.084 -0.288 ----- ----- ----- -0.211 RESID 177 (N): -0.542 -0.176 ----- ----- ----- 0.521 RESID 179 (V): 2.473 0.053 ----- ----- ----- 1.380 RESID 180 (H): -2.115 0.225 ----- ----- ----- 0.453 RESID 181 (D): -0.618 0.095 ----- ----- ----- -0.603 RESID 182 (C): 1.680 0.559 ----- ----- ----- 0.707 RESID 183 (V): 5.594 -0.023 ----- ----- ----- 1.781 RESID 184 (N): -3.835 -0.034 ----- ----- ----- 0.132 RESID 185 (I): 0.452 -0.035 ----- ----- ----- 0.898 RESID 186 (T): 1.428 0.005 ----- ----- ----- 0.712 RESID 187 (V): -0.551 0.103 ----- ----- ----- 0.554 RESID 188 (K): 2.941 0.043 ----- ----- ----- 0.370 RESID 189 (Q): -0.704 -0.116 ----- ----- ----- 0.497 RESID 190 (H): -2.832 0.121 ----- ----- ----- 0.233 RESID 191 (T): -0.392 0.153 ----- ----- ----- 0.287 RESID 192 (V): 0.394 0.177 ----- ----- ----- 0.472 RESID 193 (T): 1.914 0.083 ----- ----- ----- -0.437 RESID 194 (T): -0.929 -0.520 ----- ----- ----- 0.216 RESID 195 (T): -0.877 0.224 ----- ----- ----- 0.234 RESID 196 (T): 1.991 0.091 ----- ----- ----- 0.165 RESID 197 (K): 1.897 -0.041 ----- ----- ----- -0.186 RESID 198 (G): 0.323 ----- ----- ----- ----- -0.084 RESID 199 (E): 0.266 0.268 ----- ----- ----- -0.323 RESID 200 (N): -2.877 0.043 ----- ----- ----- 0.468 RESID 201 (F): 2.746 0.757 ----- ----- ----- 1.022 RESID 202 (T): 3.882 0.273 ----- ----- ----- 1.622 RESID 203 (E): 0.152 -0.230 ----- ----- ----- 0.122 RESID 204 (T): 0.989 -0.395 ----- ----- ----- -0.261 RESID 205 (D): -3.140 -0.005 ----- ----- ----- -0.218 RESID 206 (I): -0.582 0.026 ----- ----- ----- 0.619 RESID 207 (K): -1.031 0.051 ----- ----- ----- 0.209 RESID 208 (I): 1.198 -0.297 ----- ----- ----- 0.363 RESID 209 (M): 0.215 -0.421 ----- ----- ----- 1.614 RESID 210 (E): -1.063 -0.352 ----- ----- ----- -0.040 RESID 211 (R): -1.052 0.005 ----- ----- ----- -0.442 RESID 212 (V): 2.634 -0.089 ----- ----- ----- 0.380 RESID 213 (V): -0.007 -0.011 ----- ----- ----- 1.441 RESID 214 (E): 3.258 -0.512 ----- ----- ----- 0.437 RESID 215 (Q): -3.574 -0.138 ----- ----- ----- -1.070 RESID 216 (M): 0.658 -0.031 ----- ----- ----- -0.568 RESID 217 (C): 1.103 0.155 ----- ----- ----- 1.665 RESID 218 (I): 3.779 -0.314 ----- ----- ----- 0.040 RESID 219 (T): 3.559 -0.216 ----- ----- ----- 0.262 RESID 220 (Q): 1.568 -0.642 ----- ----- ----- 1.129 RESID 221 (Y): -1.945 -1.806 ----- ----- ----- 0.768 RESID 222 (Q): 2.305 -0.155 ----- ----- ----- 0.182 RESID 223 (R): -1.394 -0.008 ----- ----- ----- 0.398 RESID 224 (E): -0.853 -0.027 ----- ----- ----- 0.459 RESID 225 (S): -1.641 0.013 ----- ----- ----- -0.127 RESID 226 (Q): -0.154 0.183 ----- ----- ----- -0.011 RESID 227 (A): -1.117 0.037 ----- ----- ----- -0.191 RESID 228 (Y): -1.406 0.110 ----- ----- ----- 0.115 RESID 229 (Y): 1.167 0.322 ----- ----- ----- -0.819 RESID 230 (Q): 2.233 0.167 ----- ----- ----- 0.026 RESID 231 (R): 0.582 0.191 ----- ----- ----- 0.017 RESID 232 (G): 4.045 ----- ----- ----- ----- 0.872 RESID 233 (A): 0.565 -0.366 ----- ----- ----- 0.046 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 130 Average Difference: -0.504 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 146 Average Difference: -0.002 +/- 0.341 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: 0.630 ppm Count: 129 Average Difference: -0.194 +/- 0.602 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 110.477 0.113 RESID 93 (G): H 8.400 8.400 8.336 0.064 RESID 94 (L): N 121.810 121.810 123.726 -1.916 RESID 94 (L): HA 4.340 4.340 4.707 -0.367 RESID 94 (L): H 8.090 8.090 8.467 -0.377 RESID 95 (V): N 123.560 123.560 126.035 -2.475 RESID 95 (V): HA 4.360 4.360 4.363 -0.003 RESID 95 (V): H 8.190 8.190 8.317 -0.127 RESID 96 (P): HA 4.380 4.380 4.499 -0.119 RESID 97 (R): N 122.050 122.050 122.862 -0.812 RESID 97 (R): HA 4.300 4.300 4.324 -0.024 RESID 97 (R): H 8.480 8.480 8.454 0.026 RESID 98 (G): N 110.210 110.210 109.661 0.549 RESID 98 (G): H 8.460 8.460 8.284 0.176 RESID 99 (S): N 115.420 115.420 119.407 -3.987 RESID 99 (S): HA 4.410 4.410 4.310 0.100 RESID 99 (S): H 8.210 8.210 8.668 -0.458 RESID 100 (H): N 120.680 120.680 120.449 0.231 RESID 100 (H): HA 4.690 4.690 4.563 0.127 RESID 100 (H): H 8.590 8.590 8.390 0.200 RESID 101 (M): N 121.820 121.820 120.781 1.039 RESID 101 (M): HA 4.460 4.460 4.282 0.178 RESID 101 (M): H 8.360 8.360 8.408 -0.048 RESID 102 (S): N 117.190 117.190 113.414 3.776 RESID 102 (S): HA 4.440 4.440 4.290 0.150 RESID 102 (S): H 8.400 8.400 8.016 0.384 RESID 103 (N): N 121.040 121.040 120.110 0.930 RESID 103 (N): HA 4.710 4.710 4.388 0.322 RESID 103 (N): H 8.460 8.460 7.979 0.481 RESID 104 (K): N 122.780 122.780 119.451 3.329 RESID 104 (K): HA 4.580 4.580 4.369 0.211 RESID 104 (K): H 8.260 8.260 7.920 0.341 RESID 105 (P): HA 4.440 4.440 4.403 0.037 RESID 106 (S): N 117.000 117.000 119.190 -2.190 RESID 106 (S): HA 4.420 4.420 4.676 -0.256 RESID 106 (S): H 8.460 8.460 8.352 0.108 RESID 107 (K): N 124.200 124.200 125.574 -1.374 RESID 107 (K): HA 4.600 4.600 4.731 -0.131 RESID 107 (K): H 8.340 8.340 8.397 -0.057 RESID 108 (P): HA 4.410 4.410 4.599 -0.189 RESID 109 (K): N 122.080 122.080 122.708 -0.628 RESID 109 (K): HA 4.330 4.330 4.299 0.031 RESID 109 (K): H 8.520 8.520 8.578 -0.058 RESID 110 (T): N 115.310 115.310 119.226 -3.916 RESID 110 (T): HA 4.320 4.320 4.521 -0.201 RESID 110 (T): H 8.140 8.140 7.872 0.268 RESID 111 (N): N 121.370 121.370 124.960 -3.590 RESID 111 (N): HA 4.710 4.710 4.750 -0.040 RESID 111 (N): H 8.540 8.540 8.814 -0.274 RESID 112 (M): N 121.230 121.230 119.287 1.943 RESID 112 (M): HA 4.430 4.430 4.177 0.253 RESID 112 (M): H 8.350 8.350 8.103 0.247 RESID 113 (K): N 122.470 122.470 119.003 3.467 RESID 113 (K): HA 4.240 4.240 4.069 0.171 RESID 113 (K): H 8.300 8.300 7.758 0.542 RESID 114 (H): N 120.610 120.610 116.475 4.135 RESID 114 (H): HA 4.680 4.680 4.686 -0.006 RESID 114 (H): H 8.500 8.500 7.760 0.740 RESID 115 (V): N 122.720 122.720 120.142 2.578 RESID 115 (V): HA 4.090 4.090 4.132 -0.042 RESID 115 (V): H 8.180 8.180 7.570 0.610 RESID 116 (A): N 128.260 128.260 128.436 -0.176 RESID 116 (A): HA 4.290 4.290 4.479 -0.189 RESID 116 (A): H 8.460 8.460 8.100 0.360 RESID 117 (G): N 108.680 108.680 109.777 -1.097 RESID 117 (G): H 8.370 8.370 8.406 -0.036 RESID 118 (A): N 123.850 123.850 124.281 -0.431 RESID 118 (A): HA 4.280 4.280 4.771 -0.491 RESID 118 (A): H 8.150 8.150 8.115 0.035 RESID 119 (A): N 123.270 123.270 121.966 1.304 RESID 119 (A): HA 4.260 4.260 5.267 -1.007 RESID 119 (A): H 8.290 8.290 10.628 -2.338 RESID 120 (A): N 123.360 123.360 123.263 0.097 RESID 120 (A): HA 4.260 4.260 5.330 -1.070 RESID 120 (A): H 8.210 8.210 10.747 -2.537 RESID 121 (A): N 123.300 123.300 123.282 0.018 RESID 121 (A): HA 4.280 4.280 5.170 -0.890 RESID 121 (A): H 8.230 8.230 10.694 -2.464 RESID 122 (G): N 107.910 107.910 107.327 0.583 RESID 122 (G): H 8.270 8.270 8.398 -0.128 RESID 123 (A): N 123.520 123.520 123.160 0.360 RESID 123 (A): HA 4.340 4.340 4.301 0.039 RESID 123 (A): H 8.060 8.060 8.349 -0.289 RESID 124 (V): N 119.560 119.560 119.673 -0.113 RESID 124 (V): HA 4.110 4.110 3.878 0.232 RESID 124 (V): H 8.120 8.120 8.023 0.097 RESID 125 (V): N 124.580 124.580 119.056 5.524 RESID 125 (V): HA 4.070 4.070 3.679 0.391 RESID 125 (V): H 8.260 8.260 7.970 0.290 RESID 126 (G): N 113.250 113.250 106.809 6.441 RESID 126 (G): H 8.550 8.550 7.773 0.777 RESID 127 (G): N 108.350 108.350 109.531 -1.181 RESID 127 (G): H 8.260 8.260 7.375 0.885 RESID 128 (L): N 121.710 121.710 120.619 1.091 RESID 128 (L): HA 4.340 4.340 4.000 0.340 RESID 128 (L): H 8.190 8.190 7.800 0.390 RESID 129 (G): N 109.720 109.720 107.557 2.163 RESID 129 (G): H 8.520 8.520 8.532 -0.012 RESID 130 (G): N 109.150 109.150 109.521 -0.371 RESID 130 (G): H 8.360 8.360 8.498 -0.138 RESID 131 (Y): N 117.850 117.850 119.087 -1.237 RESID 131 (Y): HA 4.420 4.420 4.948 -0.528 RESID 131 (Y): H 7.800 7.800 7.731 0.069 RESID 132 (M): N 121.240 121.240 124.431 -3.191 RESID 132 (M): HA 4.500 4.500 4.683 -0.183 RESID 132 (M): H 9.100 9.100 8.566 0.534 RESID 133 (L): N 121.250 121.250 121.369 -0.119 RESID 133 (L): HA 4.510 4.510 4.412 0.098 RESID 133 (L): H 8.060 8.060 7.811 0.249 RESID 134 (G): N 114.950 114.950 112.702 2.248 RESID 134 (G): H 9.380 9.380 9.067 0.313 RESID 135 (S): N 113.120 113.120 114.069 -0.949 RESID 135 (S): HA 4.430 4.430 4.603 -0.173 RESID 135 (S): H 8.290 8.290 8.301 -0.011 RESID 136 (V): N 121.990 121.990 119.889 2.101 RESID 136 (V): HA 4.020 4.020 4.690 -0.670 RESID 136 (V): H 8.460 8.460 8.543 -0.083 RESID 137 (M): N 126.190 126.190 119.863 6.327 RESID 137 (M): HA 4.760 4.760 4.581 0.179 RESID 137 (M): H 8.850 8.850 8.388 0.462 RESID 138 (S): N 116.250 116.250 113.335 2.915 RESID 138 (S): HA 4.310 4.310 4.575 -0.265 RESID 138 (S): H 8.400 8.400 8.096 0.304 RESID 139 (R): N 126.250 126.250 124.026 2.224 RESID 139 (R): HA 4.380 4.380 4.447 -0.067 RESID 139 (R): H 8.620 8.620 8.078 0.542 RESID 140 (P): HA 4.360 4.360 4.617 -0.257 RESID 141 (L): N 125.260 125.260 121.132 4.128 RESID 141 (L): HA 4.560 4.560 4.223 0.337 RESID 141 (L): H 8.690 8.690 8.114 0.576 RESID 142 (I): N 122.170 122.170 116.202 5.968 RESID 142 (I): HA 3.920 3.920 3.679 0.241 RESID 142 (I): H 6.950 6.950 7.693 -0.743 RESID 143 (H): N 121.910 121.910 116.296 5.614 RESID 143 (H): HA 4.920 4.920 4.226 0.694 RESID 143 (H): H 8.310 8.310 8.320 -0.010 RESID 144 (F): N 125.270 125.270 118.935 6.335 RESID 144 (F): HA 4.210 4.210 4.249 -0.039 RESID 144 (F): H 10.300 10.300 8.497 1.803 RESID 145 (G): N 108.720 108.720 105.540 3.180 RESID 145 (G): H 9.020 9.020 8.805 0.215 RESID 146 (N): N 114.380 114.380 119.234 -4.854 RESID 146 (N): HA 4.850 4.850 5.027 -0.177 RESID 146 (N): H 7.260 7.260 8.037 -0.777 RESID 147 (D): N 123.380 123.380 120.903 2.477 RESID 147 (D): HA 4.420 4.420 4.610 -0.190 RESID 147 (D): H 8.960 8.960 8.875 0.085 RESID 148 (Y): N 120.140 120.140 121.020 -0.880 RESID 148 (Y): HA 4.200 4.200 4.398 -0.198 RESID 148 (Y): H 8.370 8.370 8.198 0.172 RESID 149 (E): N 119.660 119.660 117.945 1.715 RESID 149 (E): HA 3.520 3.520 2.903 0.617 RESID 149 (E): H 8.320 8.320 8.433 -0.113 RESID 150 (D): N 118.310 118.310 119.387 -1.077 RESID 150 (D): HA 4.670 4.670 4.607 0.063 RESID 150 (D): H 7.970 7.970 7.674 0.296 RESID 151 (R): N 120.130 120.130 120.276 -0.146 RESID 151 (R): HA 3.990 3.990 4.185 -0.195 RESID 151 (R): H 8.080 8.080 7.909 0.171 RESID 152 (Y): N 121.200 121.200 119.914 1.286 RESID 152 (Y): HA 3.830 3.830 4.476 -0.646 RESID 152 (Y): H 8.460 8.460 8.537 -0.077 RESID 153 (Y): N 119.240 119.240 120.370 -1.130 RESID 153 (Y): HA 4.280 4.280 4.499 -0.219 RESID 153 (Y): H 8.830 8.830 8.355 0.475 RESID 154 (R): N 116.810 116.810 117.714 -0.904 RESID 154 (R): HA 3.670 3.670 3.725 -0.055 RESID 154 (R): H 7.620 7.620 7.674 -0.054 RESID 155 (E): N 115.700 115.700 116.457 -0.757 RESID 155 (E): HA 4.080 4.080 4.213 -0.133 RESID 155 (E): H 7.980 7.980 7.781 0.199 RESID 156 (N): N 115.130 115.130 115.666 -0.536 RESID 156 (N): HA 4.590 4.590 4.440 0.150 RESID 156 (N): H 7.560 7.560 8.308 -0.748 RESID 157 (M): N 120.070 120.070 116.992 3.078 RESID 157 (M): HA 3.650 3.650 4.094 -0.444 RESID 157 (M): H 7.570 7.570 7.057 0.513 RESID 158 (Y): N 114.540 114.540 114.753 -0.213 RESID 158 (Y): HA 4.200 4.200 4.353 -0.153 RESID 158 (Y): H 7.560 7.560 7.987 -0.427 RESID 159 (R): N 118.870 118.870 118.710 0.160 RESID 159 (R): HA 4.060 4.060 3.656 0.404 RESID 159 (R): H 7.550 7.550 7.097 0.453 RESID 160 (Y): N 120.320 120.320 112.942 7.378 RESID 160 (Y): HA 4.950 4.950 4.925 0.025 RESID 160 (Y): H 7.450 7.450 6.832 0.619 RESID 161 (P): HA 4.400 4.400 4.629 -0.229 RESID 162 (N): N 115.510 115.510 115.709 -0.199 RESID 162 (N): HA 4.640 4.640 4.736 -0.096 RESID 162 (N): H 8.540 8.540 8.387 0.153 RESID 163 (Q): N 112.990 112.990 116.311 -3.321 RESID 163 (Q): HA 4.510 4.510 4.325 0.185 RESID 163 (Q): H 7.300 7.300 7.542 -0.242 RESID 164 (V): N 112.650 112.650 119.534 -6.884 RESID 164 (V): HA 4.910 4.910 4.160 0.750 RESID 164 (V): H 8.590 8.590 8.195 0.395 RESID 165 (Y): N 121.200 121.200 127.638 -6.438 RESID 165 (Y): HA 5.560 5.560 4.257 1.303 RESID 165 (Y): H 8.440 8.440 8.031 0.409 RESID 166 (Y): N 111.090 111.090 120.703 -9.613 RESID 166 (Y): HA 4.800 4.800 4.934 -0.134 RESID 166 (Y): H 8.580 8.580 8.529 0.051 RESID 168 (P): HA 4.580 4.580 4.626 -0.046 RESID 169 (V): N 119.110 119.110 118.399 0.711 RESID 169 (V): HA 4.230 4.230 4.442 -0.212 RESID 169 (V): H 8.580 8.580 7.997 0.583 RESID 171 (Q): N 120.290 120.290 123.533 -3.243 RESID 171 (Q): HA 4.420 4.420 4.449 -0.029 RESID 171 (Q): H 7.940 7.940 8.460 -0.520 RESID 174 (N): N 113.430 113.430 119.925 -6.495 RESID 175 (Q): N 119.880 119.880 121.341 -1.461 RESID 175 (Q): H 8.620 8.620 8.864 -0.244 RESID 176 (N): N 117.320 117.320 115.525 1.795 RESID 176 (N): HA 4.210 4.210 4.067 0.143 RESID 176 (N): H 8.410 8.410 8.710 -0.300 RESID 177 (N): N 118.520 118.520 117.059 1.461 RESID 177 (N): HA 4.560 4.560 3.953 0.607 RESID 177 (N): H 8.580 8.580 8.335 0.245 RESID 179 (V): N 120.290 120.290 115.919 4.371 RESID 179 (V): HA 3.440 3.440 3.601 -0.161 RESID 179 (V): H 8.900 8.900 7.549 1.351 RESID 180 (H): N 116.690 116.690 117.989 -1.299 RESID 180 (H): HA 4.320 4.320 4.160 0.160 RESID 180 (H): H 8.380 8.380 8.117 0.263 RESID 181 (D): N 118.460 118.460 119.494 -1.034 RESID 181 (D): HA 4.550 4.550 4.428 0.122 RESID 181 (D): H 7.480 7.480 7.752 -0.272 RESID 182 (C): N 119.160 119.160 119.946 -0.786 RESID 182 (C): HA 4.690 4.690 4.074 0.616 RESID 182 (C): H 8.070 8.070 7.324 0.746 RESID 183 (V): N 124.520 124.520 119.766 4.754 RESID 183 (V): HA 3.660 3.660 3.668 -0.008 RESID 183 (V): H 9.200 9.200 8.150 1.050 RESID 184 (N): N 116.560 116.560 119.934 -3.374 RESID 184 (N): HA 4.300 4.300 4.413 -0.113 RESID 184 (N): H 7.650 7.650 7.442 0.208 RESID 185 (I): N 117.930 117.930 118.354 -0.424 RESID 185 (I): HA 3.760 3.760 3.741 0.019 RESID 185 (I): H 8.600 8.600 7.644 0.956 RESID 186 (T): N 118.220 118.220 115.989 2.231 RESID 186 (T): HA 4.070 4.070 4.174 -0.104 RESID 186 (T): H 8.150 8.150 7.534 0.616 RESID 187 (V): N 120.970 120.970 121.675 -0.705 RESID 187 (V): HA 3.590 3.590 3.758 -0.168 RESID 187 (V): H 8.780 8.780 8.171 0.609 RESID 188 (K): N 121.550 121.550 119.472 2.078 RESID 188 (K): HA 4.040 4.040 4.027 0.013 RESID 188 (K): H 7.870 7.870 8.120 -0.250 RESID 189 (Q): N 117.000 117.000 118.900 -1.900 RESID 189 (Q): HA 4.040 4.040 4.120 -0.080 RESID 189 (Q): H 8.520 8.520 8.449 0.071 RESID 190 (H): N 118.710 118.710 119.764 -1.054 RESID 190 (H): HA 4.580 4.580 4.480 0.100 RESID 190 (H): H 8.310 8.310 8.099 0.211 RESID 191 (T): N 113.400 113.400 114.060 -0.660 RESID 191 (T): HA 4.080 4.080 4.000 0.080 RESID 191 (T): H 8.250 8.250 7.553 0.697 RESID 192 (V): N 122.660 122.660 118.615 4.045 RESID 192 (V): HA 3.940 3.940 3.841 0.099 RESID 192 (V): H 8.060 8.060 7.741 0.319 RESID 193 (T): N 115.560 115.560 113.342 2.218 RESID 193 (T): HA 4.130 4.130 4.138 -0.008 RESID 193 (T): H 8.190 8.190 7.867 0.323 RESID 194 (T): N 115.140 115.140 113.578 1.562 RESID 194 (T): HA 4.080 4.080 4.467 -0.387 RESID 194 (T): H 7.970 7.970 7.527 0.444 RESID 195 (T): N 117.160 117.160 118.330 -1.170 RESID 195 (T): HA 4.370 4.370 4.126 0.244 RESID 195 (T): H 8.170 8.170 8.182 -0.012 RESID 196 (T): N 116.530 116.530 115.099 1.431 RESID 196 (T): HA 4.180 4.180 4.147 0.033 RESID 196 (T): H 7.940 7.940 8.231 -0.291 RESID 197 (K): N 120.250 120.250 118.404 1.846 RESID 197 (K): HA 4.360 4.360 4.519 -0.159 RESID 197 (K): H 7.620 7.620 8.042 -0.422 RESID 198 (G): N 108.170 108.170 108.119 0.051 RESID 198 (G): H 7.980 7.980 8.158 -0.178 RESID 199 (E): N 120.080 120.080 118.550 1.530 RESID 199 (E): HA 4.270 4.270 4.139 0.131 RESID 199 (E): H 7.580 7.580 7.677 -0.097 RESID 200 (N): N 119.220 119.220 122.146 -2.926 RESID 200 (N): HA 4.700 4.700 4.576 0.124 RESID 200 (N): H 8.460 8.460 7.956 0.504 RESID 201 (F): N 121.600 121.600 118.726 2.874 RESID 201 (F): HA 5.230 5.230 4.688 0.542 RESID 201 (F): H 8.620 8.620 7.691 0.929 RESID 202 (T): N 115.650 115.650 112.220 3.430 RESID 202 (T): HA 4.620 4.620 4.354 0.266 RESID 202 (T): H 9.630 9.630 8.421 1.209 RESID 203 (E): N 119.650 119.650 119.019 0.631 RESID 203 (E): HA 4.030 4.030 4.222 -0.192 RESID 203 (E): H 9.090 9.090 8.853 0.237 RESID 204 (T): N 116.320 116.320 114.979 1.341 RESID 204 (T): HA 3.780 3.780 4.219 -0.439 RESID 204 (T): H 7.910 7.910 7.722 0.188 RESID 205 (D): N 119.310 119.310 122.286 -2.976 RESID 205 (D): HA 4.510 4.510 4.596 -0.086 RESID 205 (D): H 7.480 7.480 7.829 -0.349 RESID 206 (I): N 118.740 118.740 119.759 -1.019 RESID 206 (I): HA 3.410 3.410 3.500 -0.090 RESID 206 (I): H 8.060 8.060 7.550 0.510 RESID 207 (K): N 119.370 119.370 119.985 -0.615 RESID 207 (K): HA 4.030 4.030 4.195 -0.165 RESID 207 (K): H 7.770 7.770 7.640 0.130 RESID 208 (I): N 119.650 119.650 119.543 0.107 RESID 208 (I): HA 3.600 3.600 3.799 -0.199 RESID 208 (I): H 7.980 7.980 7.415 0.565 RESID 209 (M): N 119.140 119.140 121.120 -1.980 RESID 209 (M): HA 3.440 3.440 3.581 -0.141 RESID 209 (M): H 8.790 8.790 8.418 0.372 RESID 210 (E): N 117.300 117.300 117.485 -0.185 RESID 210 (E): HA 3.610 3.610 3.846 -0.236 RESID 210 (E): H 8.570 8.570 8.478 0.092 RESID 211 (R): N 117.920 117.920 119.831 -1.911 RESID 211 (R): HA 4.160 4.160 4.032 0.128 RESID 211 (R): H 7.190 7.190 7.385 -0.195 RESID 212 (V): N 120.210 120.210 116.910 3.300 RESID 212 (V): HA 3.470 3.470 3.643 -0.173 RESID 212 (V): H 8.290 8.290 8.293 -0.003 RESID 213 (V): N 119.480 119.480 120.861 -1.381 RESID 213 (V): HA 3.630 3.630 3.562 0.068 RESID 213 (V): H 9.100 9.100 8.006 1.094 RESID 214 (E): N 121.370 121.370 119.022 2.348 RESID 214 (E): HA 3.540 3.540 3.963 -0.423 RESID 214 (E): H 8.080 8.080 8.045 0.035 RESID 215 (Q): N 114.730 114.730 118.758 -4.028 RESID 215 (Q): HA 3.940 3.940 4.070 -0.130 RESID 215 (Q): H 7.100 7.100 8.190 -1.090 RESID 216 (M): N 119.520 119.520 118.089 1.431 RESID 216 (M): HA 4.110 4.110 4.263 -0.153 RESID 216 (M): H 7.940 7.940 7.718 0.222 RESID 217 (C): N 119.170 119.170 119.043 0.127 RESID 217 (C): HA 4.360 4.360 4.339 0.021 RESID 217 (C): H 9.290 9.290 7.764 1.526 RESID 218 (I): N 123.870 123.870 120.107 3.763 RESID 218 (I): HA 3.490 3.490 3.733 -0.243 RESID 218 (I): H 8.310 8.310 8.474 -0.164 RESID 219 (T): N 118.570 118.570 114.627 3.943 RESID 219 (T): HA 3.890 3.890 4.035 -0.145 RESID 219 (T): H 8.070 8.070 7.700 0.370 RESID 220 (Q): N 122.480 122.480 121.274 1.206 RESID 220 (Q): HA 3.620 3.620 4.138 -0.518 RESID 220 (Q): H 8.780 8.780 7.890 0.890 RESID 221 (Y): N 120.580 120.580 121.694 -1.114 RESID 221 (Y): HA 2.880 2.880 4.504 -1.624 RESID 221 (Y): H 8.600 8.600 7.885 0.715 RESID 222 (Q): N 119.960 119.960 118.723 1.237 RESID 222 (Q): HA 3.710 3.710 3.734 -0.024 RESID 222 (Q): H 8.210 8.210 7.930 0.280 RESID 223 (R): N 119.030 119.030 119.337 -0.307 RESID 223 (R): HA 3.950 3.950 3.887 0.063 RESID 223 (R): H 8.030 8.030 8.005 0.025 RESID 224 (E): N 117.750 117.750 117.890 -0.140 RESID 224 (E): HA 4.010 4.010 3.950 0.060 RESID 224 (E): H 8.300 8.300 7.593 0.707 RESID 225 (S): N 115.030 115.030 116.379 -1.349 RESID 225 (S): HA 3.950 3.950 3.859 0.091 RESID 225 (S): H 8.310 8.310 8.298 0.012 RESID 226 (Q): N 120.360 120.360 121.004 -0.644 RESID 226 (Q): HA 4.130 4.130 3.860 0.270 RESID 226 (Q): H 7.620 7.620 8.162 -0.542 RESID 227 (A): N 121.010 121.010 121.982 -0.972 RESID 227 (A): HA 4.140 4.140 4.131 0.009 RESID 227 (A): H 7.590 7.590 7.594 -0.004 RESID 228 (Y): N 118.650 118.650 119.995 -1.345 RESID 228 (Y): HA 4.210 4.210 4.254 -0.044 RESID 228 (Y): H 7.910 7.910 7.723 0.187 RESID 229 (Y): N 118.580 118.580 118.271 0.309 RESID 229 (Y): HA 4.340 4.340 3.941 0.399 RESID 229 (Y): H 7.860 7.860 8.630 -0.770 RESID 230 (Q): N 119.830 119.830 115.457 4.373 RESID 230 (Q): HA 4.210 4.210 4.062 0.148 RESID 230 (Q): H 7.910 7.910 7.615 0.295 RESID 231 (R): N 120.880 120.880 119.179 1.701 RESID 231 (R): HA 4.240 4.240 4.166 0.074 RESID 231 (R): H 7.970 7.970 7.713 0.257 RESID 232 (G): N 109.490 109.490 107.532 1.958 RESID 232 (G): H 8.240 8.240 7.647 0.593 RESID 233 (A): N 124.110 124.110 125.940 -1.830 RESID 233 (A): HA 4.340 4.340 4.630 -0.290 RESID 233 (A): H 8.070 8.070 7.570 0.500 N HA C CA CB H RESID 94 (L): -1.916 -0.367 ----- ----- ----- -0.377 RESID 95 (V): -2.475 -0.003 ----- ----- ----- -0.127 RESID 96 (P): ----- -0.119 ----- ----- ----- ----- RESID 97 (R): -0.812 -0.024 ----- ----- ----- 0.026 RESID 98 (G): 0.549 ----- ----- ----- ----- 0.176 RESID 99 (S): -3.987 0.100 ----- ----- ----- -0.458 RESID 100 (H): 0.231 0.127 ----- ----- ----- 0.200 RESID 101 (M): 1.039 0.178 ----- ----- ----- -0.048 RESID 102 (S): 3.776 0.150 ----- ----- ----- 0.384 RESID 103 (N): 0.930 0.322 ----- ----- ----- 0.481 RESID 104 (K): 3.329 0.211 ----- ----- ----- 0.341 RESID 105 (P): ----- 0.037 ----- ----- ----- ----- RESID 106 (S): -2.190 -0.256 ----- ----- ----- 0.108 RESID 107 (K): -1.374 -0.131 ----- ----- ----- -0.057 RESID 108 (P): ----- -0.189 ----- ----- ----- ----- RESID 109 (K): -0.628 0.031 ----- ----- ----- -0.058 RESID 110 (T): -3.916 -0.201 ----- ----- ----- 0.268 RESID 111 (N): -3.590 -0.040 ----- ----- ----- -0.274 RESID 112 (M): 1.943 0.253 ----- ----- ----- 0.247 RESID 113 (K): 3.467 0.171 ----- ----- ----- 0.542 RESID 114 (H): 4.135 -0.006 ----- ----- ----- 0.740 RESID 115 (V): 2.578 -0.042 ----- ----- ----- 0.610 RESID 116 (A): -0.176 -0.189 ----- ----- ----- 0.360 RESID 117 (G): -1.097 ----- ----- ----- ----- -0.036 RESID 118 (A): -0.431 -0.491 ----- ----- ----- 0.035 RESID 119 (A): 1.304 -1.007 ----- ----- ----- -2.338 RESID 120 (A): 0.097 -1.070 ----- ----- ----- -2.537 RESID 121 (A): 0.018 -0.890 ----- ----- ----- -2.464 RESID 122 (G): 0.583 ----- ----- ----- ----- -0.128 RESID 123 (A): 0.360 0.039 ----- ----- ----- -0.289 RESID 124 (V): -0.113 0.232 ----- ----- ----- 0.097 RESID 125 (V): 5.524 0.391 ----- ----- ----- 0.290 RESID 126 (G): 6.441 ----- ----- ----- ----- 0.777 RESID 127 (G): -1.181 ----- ----- ----- ----- 0.885 RESID 128 (L): 1.091 0.340 ----- ----- ----- 0.390 RESID 129 (G): 2.163 ----- ----- ----- ----- -0.012 RESID 130 (G): -0.371 ----- ----- ----- ----- -0.138 RESID 131 (Y): -1.237 -0.528 ----- ----- ----- 0.069 RESID 132 (M): -3.191 -0.183 ----- ----- ----- 0.534 RESID 133 (L): -0.119 0.098 ----- ----- ----- 0.249 RESID 134 (G): 2.248 ----- ----- ----- ----- 0.313 RESID 135 (S): -0.949 -0.173 ----- ----- ----- -0.011 RESID 136 (V): 2.101 -0.670 ----- ----- ----- -0.083 RESID 137 (M): 6.327 0.179 ----- ----- ----- 0.462 RESID 138 (S): 2.915 -0.265 ----- ----- ----- 0.304 RESID 139 (R): 2.224 -0.067 ----- ----- ----- 0.542 RESID 140 (P): ----- -0.257 ----- ----- ----- ----- RESID 141 (L): 4.128 0.337 ----- ----- ----- 0.576 RESID 142 (I): 5.968 0.241 ----- ----- ----- -0.743 RESID 143 (H): 5.614 0.694 ----- ----- ----- -0.010 RESID 144 (F): 6.335 -0.039 ----- ----- ----- 1.803 RESID 145 (G): 3.180 ----- ----- ----- ----- 0.215 RESID 146 (N): -4.854 -0.177 ----- ----- ----- -0.777 RESID 147 (D): 2.477 -0.190 ----- ----- ----- 0.085 RESID 148 (Y): -0.880 -0.198 ----- ----- ----- 0.172 RESID 149 (E): 1.715 0.617 ----- ----- ----- -0.113 RESID 150 (D): -1.077 0.063 ----- ----- ----- 0.296 RESID 151 (R): -0.146 -0.195 ----- ----- ----- 0.171 RESID 152 (Y): 1.286 -0.646 ----- ----- ----- -0.077 RESID 153 (Y): -1.130 -0.219 ----- ----- ----- 0.475 RESID 154 (R): -0.904 -0.055 ----- ----- ----- -0.054 RESID 155 (E): -0.757 -0.133 ----- ----- ----- 0.199 RESID 156 (N): -0.536 0.150 ----- ----- ----- -0.748 RESID 157 (M): 3.078 -0.444 ----- ----- ----- 0.513 RESID 158 (Y): -0.213 -0.153 ----- ----- ----- -0.427 RESID 159 (R): 0.160 0.404 ----- ----- ----- 0.453 RESID 160 (Y): 7.378 0.025 ----- ----- ----- 0.619 RESID 161 (P): ----- -0.229 ----- ----- ----- ----- RESID 162 (N): -0.199 -0.096 ----- ----- ----- 0.153 RESID 163 (Q): -3.321 0.185 ----- ----- ----- -0.242 RESID 164 (V): -6.884 0.750 ----- ----- ----- 0.395 RESID 165 (Y): -6.438 1.303 ----- ----- ----- 0.409 RESID 166 (Y): -9.613 -0.134 ----- ----- ----- 0.051 RESID 168 (P): ----- -0.046 ----- ----- ----- ----- RESID 169 (V): 0.711 -0.212 ----- ----- ----- 0.583 RESID 171 (Q): -3.243 -0.029 ----- ----- ----- -0.520 RESID 174 (N): -6.495 ----- ----- ----- ----- ----- RESID 175 (Q): -1.461 ----- ----- ----- ----- -0.244 RESID 176 (N): 1.795 0.143 ----- ----- ----- -0.300 RESID 177 (N): 1.461 0.607 ----- ----- ----- 0.245 RESID 179 (V): 4.371 -0.161 ----- ----- ----- 1.351 RESID 180 (H): -1.299 0.160 ----- ----- ----- 0.263 RESID 181 (D): -1.034 0.122 ----- ----- ----- -0.272 RESID 182 (C): -0.786 0.616 ----- ----- ----- 0.746 RESID 183 (V): 4.754 -0.008 ----- ----- ----- 1.050 RESID 184 (N): -3.374 -0.113 ----- ----- ----- 0.208 RESID 185 (I): -0.424 0.019 ----- ----- ----- 0.956 RESID 186 (T): 2.231 -0.104 ----- ----- ----- 0.616 RESID 187 (V): -0.705 -0.168 ----- ----- ----- 0.609 RESID 188 (K): 2.078 0.013 ----- ----- ----- -0.250 RESID 189 (Q): -1.900 -0.080 ----- ----- ----- 0.071 RESID 190 (H): -1.054 0.100 ----- ----- ----- 0.211 RESID 191 (T): -0.660 0.080 ----- ----- ----- 0.697 RESID 192 (V): 4.045 0.099 ----- ----- ----- 0.319 RESID 193 (T): 2.218 -0.008 ----- ----- ----- 0.323 RESID 194 (T): 1.562 -0.387 ----- ----- ----- 0.444 RESID 195 (T): -1.170 0.244 ----- ----- ----- -0.012 RESID 196 (T): 1.431 0.033 ----- ----- ----- -0.291 RESID 197 (K): 1.846 -0.159 ----- ----- ----- -0.422 RESID 198 (G): 0.051 ----- ----- ----- ----- -0.178 RESID 199 (E): 1.530 0.131 ----- ----- ----- -0.097 RESID 200 (N): -2.926 0.124 ----- ----- ----- 0.504 RESID 201 (F): 2.874 0.542 ----- ----- ----- 0.929 RESID 202 (T): 3.430 0.266 ----- ----- ----- 1.209 RESID 203 (E): 0.631 -0.192 ----- ----- ----- 0.237 RESID 204 (T): 1.341 -0.439 ----- ----- ----- 0.188 RESID 205 (D): -2.976 -0.086 ----- ----- ----- -0.349 RESID 206 (I): -1.019 -0.090 ----- ----- ----- 0.510 RESID 207 (K): -0.615 -0.165 ----- ----- ----- 0.130 RESID 208 (I): 0.107 -0.199 ----- ----- ----- 0.565 RESID 209 (M): -1.980 -0.141 ----- ----- ----- 0.372 RESID 210 (E): -0.185 -0.236 ----- ----- ----- 0.092 RESID 211 (R): -1.911 0.128 ----- ----- ----- -0.195 RESID 212 (V): 3.300 -0.173 ----- ----- ----- -0.003 RESID 213 (V): -1.381 0.068 ----- ----- ----- 1.094 RESID 214 (E): 2.348 -0.423 ----- ----- ----- 0.035 RESID 215 (Q): -4.028 -0.130 ----- ----- ----- -1.090 RESID 216 (M): 1.431 -0.153 ----- ----- ----- 0.222 RESID 217 (C): 0.127 0.021 ----- ----- ----- 1.526 RESID 218 (I): 3.763 -0.243 ----- ----- ----- -0.164 RESID 219 (T): 3.943 -0.145 ----- ----- ----- 0.370 RESID 220 (Q): 1.206 -0.518 ----- ----- ----- 0.890 RESID 221 (Y): -1.114 -1.624 ----- ----- ----- 0.715 RESID 222 (Q): 1.237 -0.024 ----- ----- ----- 0.280 RESID 223 (R): -0.307 0.063 ----- ----- ----- 0.025 RESID 224 (E): -0.140 0.060 ----- ----- ----- 0.707 RESID 225 (S): -1.349 0.091 ----- ----- ----- 0.012 RESID 226 (Q): -0.644 0.270 ----- ----- ----- -0.542 RESID 227 (A): -0.972 0.009 ----- ----- ----- -0.004 RESID 228 (Y): -1.345 -0.044 ----- ----- ----- 0.187 RESID 229 (Y): 0.309 0.399 ----- ----- ----- -0.770 RESID 230 (Q): 4.373 0.148 ----- ----- ----- 0.295 RESID 231 (R): 1.701 0.074 ----- ----- ----- 0.257 RESID 232 (G): 1.958 ----- ----- ----- ----- 0.593 RESID 233 (A): -1.830 -0.290 ----- ----- ----- 0.500 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 130 Average Difference: -0.353 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 146 Average Difference: 0.016 +/- 0.335 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: 0.623 ppm Count: 129 Average Difference: -0.146 +/- 0.608 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 110.764 -0.174 RESID 93 (G): H 8.400 8.400 8.590 -0.190 RESID 94 (L): N 121.810 121.810 121.482 0.328 RESID 94 (L): HA 4.340 4.340 5.089 -0.749 RESID 94 (L): H 8.090 8.090 8.349 -0.259 RESID 95 (V): N 123.560 123.560 120.867 2.693 RESID 95 (V): HA 4.360 4.360 4.353 0.007 RESID 95 (V): H 8.190 8.190 8.587 -0.397 RESID 96 (P): HA 4.380 4.380 4.613 -0.233 RESID 97 (R): N 122.050 122.050 116.343 5.707 RESID 97 (R): HA 4.300 4.300 3.850 0.450 RESID 97 (R): H 8.480 8.480 8.546 -0.066 RESID 98 (G): N 110.210 110.210 106.219 3.991 RESID 98 (G): H 8.460 8.460 7.527 0.933 RESID 99 (S): N 115.420 115.420 115.169 0.251 RESID 99 (S): HA 4.410 4.410 4.145 0.265 RESID 99 (S): H 8.210 8.210 8.710 -0.500 RESID 100 (H): N 120.680 120.680 118.630 2.050 RESID 100 (H): HA 4.690 4.690 4.287 0.403 RESID 100 (H): H 8.590 8.590 8.241 0.349 RESID 101 (M): N 121.820 121.820 117.364 4.456 RESID 101 (M): HA 4.460 4.460 4.175 0.285 RESID 101 (M): H 8.360 8.360 7.350 1.010 RESID 102 (S): N 117.190 117.190 113.581 3.609 RESID 102 (S): HA 4.440 4.440 4.241 0.199 RESID 102 (S): H 8.400 8.400 7.422 0.978 RESID 103 (N): N 121.040 121.040 116.997 4.043 RESID 103 (N): HA 4.710 4.710 4.413 0.297 RESID 103 (N): H 8.460 8.460 7.903 0.557 RESID 104 (K): N 122.780 122.780 118.730 4.050 RESID 104 (K): HA 4.580 4.580 4.858 -0.278 RESID 104 (K): H 8.260 8.260 7.593 0.667 RESID 105 (P): HA 4.440 4.440 4.470 -0.030 RESID 106 (S): N 117.000 117.000 121.285 -4.285 RESID 106 (S): HA 4.420 4.420 4.656 -0.236 RESID 106 (S): H 8.460 8.460 8.441 0.019 RESID 107 (K): N 124.200 124.200 125.021 -0.821 RESID 107 (K): HA 4.600 4.600 4.768 -0.168 RESID 107 (K): H 8.340 8.340 8.037 0.303 RESID 108 (P): HA 4.410 4.410 4.419 -0.009 RESID 109 (K): N 122.080 122.080 123.952 -1.872 RESID 109 (K): HA 4.330 4.330 4.353 -0.023 RESID 109 (K): H 8.520 8.520 8.384 0.136 RESID 110 (T): N 115.310 115.310 117.101 -1.791 RESID 110 (T): HA 4.320 4.320 4.657 -0.337 RESID 110 (T): H 8.140 8.140 7.814 0.326 RESID 111 (N): N 121.370 121.370 121.867 -0.497 RESID 111 (N): HA 4.710 4.710 4.695 0.015 RESID 111 (N): H 8.540 8.540 8.950 -0.410 RESID 112 (M): N 121.230 121.230 118.951 2.279 RESID 112 (M): HA 4.430 4.430 4.248 0.182 RESID 112 (M): H 8.350 8.350 8.085 0.265 RESID 113 (K): N 122.470 122.470 117.490 4.980 RESID 113 (K): HA 4.240 4.240 4.172 0.068 RESID 113 (K): H 8.300 8.300 8.422 -0.122 RESID 114 (H): N 120.610 120.610 118.961 1.649 RESID 114 (H): HA 4.680 4.680 4.678 0.002 RESID 114 (H): H 8.500 8.500 8.087 0.413 RESID 115 (V): N 122.720 122.720 118.436 4.284 RESID 115 (V): HA 4.090 4.090 3.934 0.156 RESID 115 (V): H 8.180 8.180 7.495 0.685 RESID 116 (A): N 128.260 128.260 129.027 -0.767 RESID 116 (A): HA 4.290 4.290 4.654 -0.364 RESID 116 (A): H 8.460 8.460 8.513 -0.053 RESID 117 (G): N 108.680 108.680 110.559 -1.879 RESID 117 (G): H 8.370 8.370 8.346 0.024 RESID 118 (A): N 123.850 123.850 125.791 -1.941 RESID 118 (A): HA 4.280 4.280 4.812 -0.532 RESID 118 (A): H 8.150 8.150 8.256 -0.106 RESID 119 (A): N 123.270 123.270 123.901 -0.631 RESID 119 (A): HA 4.260 4.260 4.621 -0.361 RESID 119 (A): H 8.290 8.290 8.426 -0.136 RESID 120 (A): N 123.360 123.360 123.903 -0.543 RESID 120 (A): HA 4.260 4.260 4.543 -0.283 RESID 120 (A): H 8.210 8.210 8.356 -0.146 RESID 121 (A): N 123.300 123.300 123.828 -0.528 RESID 121 (A): HA 4.280 4.280 5.136 -0.856 RESID 121 (A): H 8.230 8.230 10.310 -2.080 RESID 122 (G): N 107.910 107.910 108.904 -0.994 RESID 122 (G): H 8.270 8.270 8.376 -0.106 RESID 123 (A): N 123.520 123.520 124.340 -0.820 RESID 123 (A): HA 4.340 4.340 4.226 0.114 RESID 123 (A): H 8.060 8.060 8.328 -0.268 RESID 124 (V): N 119.560 119.560 119.170 0.390 RESID 124 (V): HA 4.110 4.110 3.800 0.310 RESID 124 (V): H 8.120 8.120 8.204 -0.083 RESID 125 (V): N 124.580 124.580 118.485 6.095 RESID 125 (V): HA 4.070 4.070 3.631 0.439 RESID 125 (V): H 8.260 8.260 7.565 0.695 RESID 126 (G): N 113.250 113.250 105.717 7.533 RESID 126 (G): H 8.550 8.550 7.625 0.925 RESID 127 (G): N 108.350 108.350 109.736 -1.386 RESID 127 (G): H 8.260 8.260 7.450 0.810 RESID 128 (L): N 121.710 121.710 121.051 0.659 RESID 128 (L): HA 4.340 4.340 4.022 0.318 RESID 128 (L): H 8.190 8.190 7.660 0.530 RESID 129 (G): N 109.720 109.720 101.993 7.727 RESID 129 (G): H 8.520 8.520 8.057 0.463 RESID 130 (G): N 109.150 109.150 109.597 -0.447 RESID 130 (G): H 8.360 8.360 8.406 -0.046 RESID 131 (Y): N 117.850 117.850 118.855 -1.005 RESID 131 (Y): HA 4.420 4.420 4.555 -0.135 RESID 131 (Y): H 7.800 7.800 8.023 -0.223 RESID 132 (M): N 121.240 121.240 121.707 -0.467 RESID 132 (M): HA 4.500 4.500 4.726 -0.226 RESID 132 (M): H 9.100 9.100 8.713 0.387 RESID 133 (L): N 121.250 121.250 120.974 0.276 RESID 133 (L): HA 4.510 4.510 4.062 0.448 RESID 133 (L): H 8.060 8.060 7.666 0.394 RESID 134 (G): N 114.950 114.950 113.958 0.992 RESID 134 (G): H 9.380 9.380 8.637 0.743 RESID 135 (S): N 113.120 113.120 113.194 -0.074 RESID 135 (S): HA 4.430 4.430 4.718 -0.288 RESID 135 (S): H 8.290 8.290 8.277 0.013 RESID 136 (V): N 121.990 121.990 117.586 4.404 RESID 136 (V): HA 4.020 4.020 4.516 -0.496 RESID 136 (V): H 8.460 8.460 8.230 0.230 RESID 137 (M): N 126.190 126.190 119.798 6.392 RESID 137 (M): HA 4.760 4.760 4.655 0.105 RESID 137 (M): H 8.850 8.850 8.319 0.531 RESID 138 (S): N 116.250 116.250 113.056 3.194 RESID 138 (S): HA 4.310 4.310 4.751 -0.441 RESID 138 (S): H 8.400 8.400 8.120 0.280 RESID 139 (R): N 126.250 126.250 120.472 5.778 RESID 139 (R): HA 4.380 4.380 4.198 0.182 RESID 139 (R): H 8.620 8.620 8.403 0.217 RESID 140 (P): HA 4.360 4.360 4.629 -0.269 RESID 141 (L): N 125.260 125.260 123.750 1.510 RESID 141 (L): HA 4.560 4.560 4.232 0.328 RESID 141 (L): H 8.690 8.690 8.225 0.465 RESID 142 (I): N 122.170 122.170 115.353 6.817 RESID 142 (I): HA 3.920 3.920 3.845 0.075 RESID 142 (I): H 6.950 6.950 7.370 -0.420 RESID 143 (H): N 121.910 121.910 115.693 6.217 RESID 143 (H): HA 4.920 4.920 4.305 0.615 RESID 143 (H): H 8.310 8.310 8.147 0.163 RESID 144 (F): N 125.270 125.270 119.523 5.747 RESID 144 (F): HA 4.210 4.210 4.218 -0.008 RESID 144 (F): H 10.300 10.300 8.508 1.792 RESID 145 (G): N 108.720 108.720 105.472 3.248 RESID 145 (G): H 9.020 9.020 8.358 0.662 RESID 146 (N): N 114.380 114.380 119.136 -4.756 RESID 146 (N): HA 4.850 4.850 4.993 -0.143 RESID 146 (N): H 7.260 7.260 8.048 -0.788 RESID 147 (D): N 123.380 123.380 121.867 1.513 RESID 147 (D): HA 4.420 4.420 4.581 -0.161 RESID 147 (D): H 8.960 8.960 8.734 0.226 RESID 148 (Y): N 120.140 120.140 121.002 -0.862 RESID 148 (Y): HA 4.200 4.200 4.376 -0.176 RESID 148 (Y): H 8.370 8.370 8.226 0.144 RESID 149 (E): N 119.660 119.660 117.942 1.718 RESID 149 (E): HA 3.520 3.520 3.000 0.520 RESID 149 (E): H 8.320 8.320 8.494 -0.174 RESID 150 (D): N 118.310 118.310 119.132 -0.822 RESID 150 (D): HA 4.670 4.670 4.616 0.054 RESID 150 (D): H 7.970 7.970 7.573 0.397 RESID 151 (R): N 120.130 120.130 119.925 0.205 RESID 151 (R): HA 3.990 3.990 4.055 -0.065 RESID 151 (R): H 8.080 8.080 8.093 -0.013 RESID 152 (Y): N 121.200 121.200 120.172 1.028 RESID 152 (Y): HA 3.830 3.830 4.149 -0.319 RESID 152 (Y): H 8.460 8.460 8.356 0.104 RESID 153 (Y): N 119.240 119.240 121.239 -1.999 RESID 153 (Y): HA 4.280 4.280 4.223 0.057 RESID 153 (Y): H 8.830 8.830 7.617 1.213 RESID 154 (R): N 116.810 116.810 116.788 0.022 RESID 154 (R): HA 3.670 3.670 3.719 -0.049 RESID 154 (R): H 7.620 7.620 7.551 0.069 RESID 155 (E): N 115.700 115.700 118.912 -3.212 RESID 155 (E): HA 4.080 4.080 4.161 -0.081 RESID 155 (E): H 7.980 7.980 7.799 0.181 RESID 156 (N): N 115.130 115.130 116.275 -1.145 RESID 156 (N): HA 4.590 4.590 4.344 0.246 RESID 156 (N): H 7.560 7.560 8.105 -0.545 RESID 157 (M): N 120.070 120.070 118.056 2.014 RESID 157 (M): HA 3.650 3.650 4.088 -0.438 RESID 157 (M): H 7.570 7.570 6.982 0.588 RESID 158 (Y): N 114.540 114.540 115.679 -1.139 RESID 158 (Y): HA 4.200 4.200 4.264 -0.064 RESID 158 (Y): H 7.560 7.560 7.794 -0.234 RESID 159 (R): N 118.870 118.870 118.899 -0.029 RESID 159 (R): HA 4.060 4.060 3.609 0.451 RESID 159 (R): H 7.550 7.550 6.905 0.645 RESID 160 (Y): N 120.320 120.320 112.552 7.768 RESID 160 (Y): HA 4.950 4.950 4.919 0.031 RESID 160 (Y): H 7.450 7.450 6.758 0.692 RESID 161 (P): HA 4.400 4.400 4.584 -0.184 RESID 162 (N): N 115.510 115.510 115.132 0.378 RESID 162 (N): HA 4.640 4.640 4.816 -0.176 RESID 162 (N): H 8.540 8.540 8.508 0.032 RESID 163 (Q): N 112.990 112.990 117.303 -4.313 RESID 163 (Q): HA 4.510 4.510 4.504 0.006 RESID 163 (Q): H 7.300 7.300 7.626 -0.326 RESID 164 (V): N 112.650 112.650 113.789 -1.139 RESID 164 (V): HA 4.910 4.910 4.380 0.530 RESID 164 (V): H 8.590 8.590 8.139 0.451 RESID 165 (Y): N 121.200 121.200 118.799 2.401 RESID 165 (Y): HA 5.560 5.560 4.349 1.211 RESID 165 (Y): H 8.440 8.440 7.896 0.544 RESID 166 (Y): N 111.090 111.090 118.758 -7.668 RESID 166 (Y): HA 4.800 4.800 4.875 -0.075 RESID 166 (Y): H 8.580 8.580 8.425 0.155 RESID 168 (P): HA 4.580 4.580 4.550 0.030 RESID 169 (V): N 119.110 119.110 119.833 -0.723 RESID 169 (V): HA 4.230 4.230 4.474 -0.244 RESID 169 (V): H 8.580 8.580 7.930 0.650 RESID 171 (Q): N 120.290 120.290 120.637 -0.347 RESID 171 (Q): HA 4.420 4.420 4.487 -0.067 RESID 171 (Q): H 7.940 7.940 8.727 -0.787 RESID 174 (N): N 113.430 113.430 120.129 -6.699 RESID 175 (Q): N 119.880 119.880 123.037 -3.157 RESID 175 (Q): H 8.620 8.620 8.755 -0.135 RESID 176 (N): N 117.320 117.320 116.750 0.570 RESID 176 (N): HA 4.210 4.210 4.474 -0.264 RESID 176 (N): H 8.410 8.410 8.639 -0.229 RESID 177 (N): N 118.520 118.520 117.954 0.566 RESID 177 (N): HA 4.560 4.560 4.634 -0.074 RESID 177 (N): H 8.580 8.580 8.170 0.410 RESID 179 (V): N 120.290 120.290 116.210 4.080 RESID 179 (V): HA 3.440 3.440 3.661 -0.221 RESID 179 (V): H 8.900 8.900 7.819 1.081 RESID 180 (H): N 116.690 116.690 119.316 -2.626 RESID 180 (H): HA 4.320 4.320 4.200 0.120 RESID 180 (H): H 8.380 8.380 7.582 0.798 RESID 181 (D): N 118.460 118.460 118.738 -0.278 RESID 181 (D): HA 4.550 4.550 4.361 0.189 RESID 181 (D): H 7.480 7.480 8.117 -0.637 RESID 182 (C): N 119.160 119.160 120.483 -1.323 RESID 182 (C): HA 4.690 4.690 4.104 0.586 RESID 182 (C): H 8.070 8.070 7.614 0.456 RESID 183 (V): N 124.520 124.520 118.833 5.687 RESID 183 (V): HA 3.660 3.660 3.674 -0.014 RESID 183 (V): H 9.200 9.200 7.516 1.684 RESID 184 (N): N 116.560 116.560 119.708 -3.148 RESID 184 (N): HA 4.300 4.300 4.361 -0.061 RESID 184 (N): H 7.650 7.650 7.939 -0.289 RESID 185 (I): N 117.930 117.930 118.901 -0.971 RESID 185 (I): HA 3.760 3.760 3.708 0.052 RESID 185 (I): H 8.600 8.600 7.509 1.091 RESID 186 (T): N 118.220 118.220 115.653 2.567 RESID 186 (T): HA 4.070 4.070 3.974 0.096 RESID 186 (T): H 8.150 8.150 7.529 0.621 RESID 187 (V): N 120.970 120.970 122.649 -1.679 RESID 187 (V): HA 3.590 3.590 3.706 -0.116 RESID 187 (V): H 8.780 8.780 8.118 0.662 RESID 188 (K): N 121.550 121.550 118.475 3.075 RESID 188 (K): HA 4.040 4.040 3.935 0.105 RESID 188 (K): H 7.870 7.870 8.465 -0.595 RESID 189 (Q): N 117.000 117.000 118.218 -1.218 RESID 189 (Q): HA 4.040 4.040 4.057 -0.017 RESID 189 (Q): H 8.520 8.520 7.827 0.693 RESID 190 (H): N 118.710 118.710 119.517 -0.807 RESID 190 (H): HA 4.580 4.580 4.287 0.293 RESID 190 (H): H 8.310 8.310 8.459 -0.149 RESID 191 (T): N 113.400 113.400 114.412 -1.012 RESID 191 (T): HA 4.080 4.080 4.052 0.028 RESID 191 (T): H 8.250 8.250 7.791 0.459 RESID 192 (V): N 122.660 122.660 121.482 1.178 RESID 192 (V): HA 3.940 3.940 3.607 0.333 RESID 192 (V): H 8.060 8.060 7.462 0.598 RESID 193 (T): N 115.560 115.560 113.474 2.086 RESID 193 (T): HA 4.130 4.130 4.086 0.044 RESID 193 (T): H 8.190 8.190 8.585 -0.395 RESID 194 (T): N 115.140 115.140 117.459 -2.319 RESID 194 (T): HA 4.080 4.080 4.381 -0.301 RESID 194 (T): H 7.970 7.970 8.246 -0.276 RESID 195 (T): N 117.160 117.160 117.839 -0.679 RESID 195 (T): HA 4.370 4.370 4.210 0.160 RESID 195 (T): H 8.170 8.170 8.145 0.025 RESID 196 (T): N 116.530 116.530 114.210 2.320 RESID 196 (T): HA 4.180 4.180 4.284 -0.104 RESID 196 (T): H 7.940 7.940 7.610 0.330 RESID 197 (K): N 120.250 120.250 120.786 -0.536 RESID 197 (K): HA 4.360 4.360 4.303 0.057 RESID 197 (K): H 7.620 7.620 7.704 -0.084 RESID 198 (G): N 108.170 108.170 108.720 -0.550 RESID 198 (G): H 7.980 7.980 7.790 0.190 RESID 199 (E): N 120.080 120.080 119.084 0.996 RESID 199 (E): HA 4.270 4.270 4.091 0.179 RESID 199 (E): H 7.580 7.580 7.678 -0.098 RESID 200 (N): N 119.220 119.220 124.476 -5.256 RESID 200 (N): HA 4.700 4.700 4.820 -0.120 RESID 200 (N): H 8.460 8.460 8.442 0.018 RESID 201 (F): N 121.600 121.600 119.506 2.094 RESID 201 (F): HA 5.230 5.230 5.093 0.137 RESID 201 (F): H 8.620 8.620 7.991 0.629 RESID 202 (T): N 115.650 115.650 111.106 4.544 RESID 202 (T): HA 4.620 4.620 4.585 0.035 RESID 202 (T): H 9.630 9.630 8.870 0.760 RESID 203 (E): N 119.650 119.650 118.460 1.190 RESID 203 (E): HA 4.030 4.030 4.251 -0.221 RESID 203 (E): H 9.090 9.090 8.916 0.174 RESID 204 (T): N 116.320 116.320 115.270 1.050 RESID 204 (T): HA 3.780 3.780 4.244 -0.464 RESID 204 (T): H 7.910 7.910 7.664 0.246 RESID 205 (D): N 119.310 119.310 121.521 -2.211 RESID 205 (D): HA 4.510 4.510 4.738 -0.228 RESID 205 (D): H 7.480 7.480 7.669 -0.189 RESID 206 (I): N 118.740 118.740 119.355 -0.615 RESID 206 (I): HA 3.410 3.410 3.435 -0.025 RESID 206 (I): H 8.060 8.060 7.481 0.579 RESID 207 (K): N 119.370 119.370 119.946 -0.576 RESID 207 (K): HA 4.030 4.030 4.153 -0.123 RESID 207 (K): H 7.770 7.770 7.733 0.037 RESID 208 (I): N 119.650 119.650 118.465 1.185 RESID 208 (I): HA 3.600 3.600 3.949 -0.349 RESID 208 (I): H 7.980 7.980 7.590 0.390 RESID 209 (M): N 119.140 119.140 119.321 -0.181 RESID 209 (M): HA 3.440 3.440 3.787 -0.347 RESID 209 (M): H 8.790 8.790 7.396 1.394 RESID 210 (E): N 117.300 117.300 118.526 -1.226 RESID 210 (E): HA 3.610 3.610 3.887 -0.277 RESID 210 (E): H 8.570 8.570 8.924 -0.354 RESID 211 (R): N 117.920 117.920 119.440 -1.520 RESID 211 (R): HA 4.160 4.160 4.114 0.046 RESID 211 (R): H 7.190 7.190 7.678 -0.488 RESID 212 (V): N 120.210 120.210 116.988 3.222 RESID 212 (V): HA 3.470 3.470 3.751 -0.281 RESID 212 (V): H 8.290 8.290 7.869 0.421 RESID 213 (V): N 119.480 119.480 119.945 -0.465 RESID 213 (V): HA 3.630 3.630 3.688 -0.058 RESID 213 (V): H 9.100 9.100 8.258 0.842 RESID 214 (E): N 121.370 121.370 119.290 2.080 RESID 214 (E): HA 3.540 3.540 4.059 -0.519 RESID 214 (E): H 8.080 8.080 8.008 0.072 RESID 215 (Q): N 114.730 114.730 118.115 -3.385 RESID 215 (Q): HA 3.940 3.940 4.221 -0.281 RESID 215 (Q): H 7.100 7.100 7.584 -0.484 RESID 216 (M): N 119.520 119.520 119.216 0.304 RESID 216 (M): HA 4.110 4.110 4.310 -0.200 RESID 216 (M): H 7.940 7.940 8.136 -0.196 RESID 217 (C): N 119.170 119.170 117.442 1.728 RESID 217 (C): HA 4.360 4.360 4.461 -0.101 RESID 217 (C): H 9.290 9.290 7.801 1.489 RESID 218 (I): N 123.870 123.870 120.239 3.631 RESID 218 (I): HA 3.490 3.490 4.000 -0.510 RESID 218 (I): H 8.310 8.310 7.779 0.531 RESID 219 (T): N 118.570 118.570 115.066 3.504 RESID 219 (T): HA 3.890 3.890 4.170 -0.280 RESID 219 (T): H 8.070 8.070 7.835 0.235 RESID 220 (Q): N 122.480 122.480 122.059 0.421 RESID 220 (Q): HA 3.620 3.620 4.140 -0.520 RESID 220 (Q): H 8.780 8.780 7.749 1.031 RESID 221 (Y): N 120.580 120.580 121.714 -1.134 RESID 221 (Y): HA 2.880 2.880 4.309 -1.429 RESID 221 (Y): H 8.600 8.600 7.825 0.775 RESID 222 (Q): N 119.960 119.960 116.519 3.441 RESID 222 (Q): HA 3.710 3.710 3.936 -0.226 RESID 222 (Q): H 8.210 8.210 7.903 0.307 RESID 223 (R): N 119.030 119.030 119.783 -0.753 RESID 223 (R): HA 3.950 3.950 4.020 -0.070 RESID 223 (R): H 8.030 8.030 7.606 0.424 RESID 224 (E): N 117.750 117.750 118.216 -0.466 RESID 224 (E): HA 4.010 4.010 3.937 0.073 RESID 224 (E): H 8.300 8.300 8.070 0.230 RESID 225 (S): N 115.030 115.030 115.588 -0.558 RESID 225 (S): HA 3.950 3.950 3.824 0.126 RESID 225 (S): H 8.310 8.310 8.348 -0.038 RESID 226 (Q): N 120.360 120.360 121.670 -1.310 RESID 226 (Q): HA 4.130 4.130 4.093 0.037 RESID 226 (Q): H 7.620 7.620 7.847 -0.227 RESID 227 (A): N 121.010 121.010 121.757 -0.747 RESID 227 (A): HA 4.140 4.140 4.087 0.053 RESID 227 (A): H 7.590 7.590 7.448 0.142 RESID 228 (Y): N 118.650 118.650 119.839 -1.189 RESID 228 (Y): HA 4.210 4.210 4.028 0.182 RESID 228 (Y): H 7.910 7.910 7.444 0.466 RESID 229 (Y): N 118.580 118.580 117.333 1.247 RESID 229 (Y): HA 4.340 4.340 4.009 0.331 RESID 229 (Y): H 7.860 7.860 8.583 -0.723 RESID 230 (Q): N 119.830 119.830 117.408 2.422 RESID 230 (Q): HA 4.210 4.210 4.065 0.145 RESID 230 (Q): H 7.910 7.910 8.210 -0.300 RESID 231 (R): N 120.880 120.880 120.843 0.037 RESID 231 (R): HA 4.240 4.240 4.101 0.139 RESID 231 (R): H 7.970 7.970 7.731 0.239 RESID 232 (G): N 109.490 109.490 105.891 3.599 RESID 232 (G): H 8.240 8.240 7.570 0.670 RESID 233 (A): N 124.110 124.110 124.526 -0.416 RESID 233 (A): HA 4.340 4.340 4.858 -0.518 RESID 233 (A): H 8.070 8.070 8.171 -0.101 N HA C CA CB H RESID 94 (L): 0.328 -0.749 ----- ----- ----- -0.259 RESID 95 (V): 2.693 0.007 ----- ----- ----- -0.397 RESID 96 (P): ----- -0.233 ----- ----- ----- ----- RESID 97 (R): 5.707 0.450 ----- ----- ----- -0.066 RESID 98 (G): 3.991 ----- ----- ----- ----- 0.933 RESID 99 (S): 0.251 0.265 ----- ----- ----- -0.500 RESID 100 (H): 2.050 0.403 ----- ----- ----- 0.349 RESID 101 (M): 4.456 0.285 ----- ----- ----- 1.010 RESID 102 (S): 3.609 0.199 ----- ----- ----- 0.978 RESID 103 (N): 4.043 0.297 ----- ----- ----- 0.557 RESID 104 (K): 4.050 -0.278 ----- ----- ----- 0.667 RESID 105 (P): ----- -0.030 ----- ----- ----- ----- RESID 106 (S): -4.285 -0.236 ----- ----- ----- 0.019 RESID 107 (K): -0.821 -0.168 ----- ----- ----- 0.303 RESID 108 (P): ----- -0.009 ----- ----- ----- ----- RESID 109 (K): -1.872 -0.023 ----- ----- ----- 0.136 RESID 110 (T): -1.791 -0.337 ----- ----- ----- 0.326 RESID 111 (N): -0.497 0.015 ----- ----- ----- -0.410 RESID 112 (M): 2.279 0.182 ----- ----- ----- 0.265 RESID 113 (K): 4.980 0.068 ----- ----- ----- -0.122 RESID 114 (H): 1.649 0.002 ----- ----- ----- 0.413 RESID 115 (V): 4.284 0.156 ----- ----- ----- 0.685 RESID 116 (A): -0.767 -0.364 ----- ----- ----- -0.053 RESID 117 (G): -1.879 ----- ----- ----- ----- 0.024 RESID 118 (A): -1.941 -0.532 ----- ----- ----- -0.106 RESID 119 (A): -0.631 -0.361 ----- ----- ----- -0.136 RESID 120 (A): -0.543 -0.283 ----- ----- ----- -0.146 RESID 121 (A): -0.528 -0.856 ----- ----- ----- -2.080 RESID 122 (G): -0.994 ----- ----- ----- ----- -0.106 RESID 123 (A): -0.820 0.114 ----- ----- ----- -0.268 RESID 124 (V): 0.390 0.310 ----- ----- ----- -0.083 RESID 125 (V): 6.095 0.439 ----- ----- ----- 0.695 RESID 126 (G): 7.533 ----- ----- ----- ----- 0.925 RESID 127 (G): -1.386 ----- ----- ----- ----- 0.810 RESID 128 (L): 0.659 0.318 ----- ----- ----- 0.530 RESID 129 (G): 7.727 ----- ----- ----- ----- 0.463 RESID 130 (G): -0.447 ----- ----- ----- ----- -0.046 RESID 131 (Y): -1.005 -0.135 ----- ----- ----- -0.223 RESID 132 (M): -0.467 -0.226 ----- ----- ----- 0.387 RESID 133 (L): 0.276 0.448 ----- ----- ----- 0.394 RESID 134 (G): 0.992 ----- ----- ----- ----- 0.743 RESID 135 (S): -0.074 -0.288 ----- ----- ----- 0.013 RESID 136 (V): 4.404 -0.496 ----- ----- ----- 0.230 RESID 137 (M): 6.392 0.105 ----- ----- ----- 0.531 RESID 138 (S): 3.194 -0.441 ----- ----- ----- 0.280 RESID 139 (R): 5.778 0.182 ----- ----- ----- 0.217 RESID 140 (P): ----- -0.269 ----- ----- ----- ----- RESID 141 (L): 1.510 0.328 ----- ----- ----- 0.465 RESID 142 (I): 6.817 0.075 ----- ----- ----- -0.420 RESID 143 (H): 6.217 0.615 ----- ----- ----- 0.163 RESID 144 (F): 5.747 -0.008 ----- ----- ----- 1.792 RESID 145 (G): 3.248 ----- ----- ----- ----- 0.662 RESID 146 (N): -4.756 -0.143 ----- ----- ----- -0.788 RESID 147 (D): 1.513 -0.161 ----- ----- ----- 0.226 RESID 148 (Y): -0.862 -0.176 ----- ----- ----- 0.144 RESID 149 (E): 1.718 0.520 ----- ----- ----- -0.174 RESID 150 (D): -0.822 0.054 ----- ----- ----- 0.397 RESID 151 (R): 0.205 -0.065 ----- ----- ----- -0.013 RESID 152 (Y): 1.028 -0.319 ----- ----- ----- 0.104 RESID 153 (Y): -1.999 0.057 ----- ----- ----- 1.213 RESID 154 (R): 0.022 -0.049 ----- ----- ----- 0.069 RESID 155 (E): -3.212 -0.081 ----- ----- ----- 0.181 RESID 156 (N): -1.145 0.246 ----- ----- ----- -0.545 RESID 157 (M): 2.014 -0.438 ----- ----- ----- 0.588 RESID 158 (Y): -1.139 -0.064 ----- ----- ----- -0.234 RESID 159 (R): -0.029 0.451 ----- ----- ----- 0.645 RESID 160 (Y): 7.768 0.031 ----- ----- ----- 0.692 RESID 161 (P): ----- -0.184 ----- ----- ----- ----- RESID 162 (N): 0.378 -0.176 ----- ----- ----- 0.032 RESID 163 (Q): -4.313 0.006 ----- ----- ----- -0.326 RESID 164 (V): -1.139 0.530 ----- ----- ----- 0.451 RESID 165 (Y): 2.401 1.211 ----- ----- ----- 0.544 RESID 166 (Y): -7.668 -0.075 ----- ----- ----- 0.155 RESID 168 (P): ----- 0.030 ----- ----- ----- ----- RESID 169 (V): -0.723 -0.244 ----- ----- ----- 0.650 RESID 171 (Q): -0.347 -0.067 ----- ----- ----- -0.787 RESID 174 (N): -6.699 ----- ----- ----- ----- ----- RESID 175 (Q): -3.157 ----- ----- ----- ----- -0.135 RESID 176 (N): 0.570 -0.264 ----- ----- ----- -0.229 RESID 177 (N): 0.566 -0.074 ----- ----- ----- 0.410 RESID 179 (V): 4.080 -0.221 ----- ----- ----- 1.081 RESID 180 (H): -2.626 0.120 ----- ----- ----- 0.798 RESID 181 (D): -0.278 0.189 ----- ----- ----- -0.637 RESID 182 (C): -1.323 0.586 ----- ----- ----- 0.456 RESID 183 (V): 5.687 -0.014 ----- ----- ----- 1.684 RESID 184 (N): -3.148 -0.061 ----- ----- ----- -0.289 RESID 185 (I): -0.971 0.052 ----- ----- ----- 1.091 RESID 186 (T): 2.567 0.096 ----- ----- ----- 0.621 RESID 187 (V): -1.679 -0.116 ----- ----- ----- 0.662 RESID 188 (K): 3.075 0.105 ----- ----- ----- -0.595 RESID 189 (Q): -1.218 -0.017 ----- ----- ----- 0.693 RESID 190 (H): -0.807 0.293 ----- ----- ----- -0.149 RESID 191 (T): -1.012 0.028 ----- ----- ----- 0.459 RESID 192 (V): 1.178 0.333 ----- ----- ----- 0.598 RESID 193 (T): 2.086 0.044 ----- ----- ----- -0.395 RESID 194 (T): -2.319 -0.301 ----- ----- ----- -0.276 RESID 195 (T): -0.679 0.160 ----- ----- ----- 0.025 RESID 196 (T): 2.320 -0.104 ----- ----- ----- 0.330 RESID 197 (K): -0.536 0.057 ----- ----- ----- -0.084 RESID 198 (G): -0.550 ----- ----- ----- ----- 0.190 RESID 199 (E): 0.996 0.179 ----- ----- ----- -0.098 RESID 200 (N): -5.256 -0.120 ----- ----- ----- 0.018 RESID 201 (F): 2.094 0.137 ----- ----- ----- 0.629 RESID 202 (T): 4.544 0.035 ----- ----- ----- 0.760 RESID 203 (E): 1.190 -0.221 ----- ----- ----- 0.174 RESID 204 (T): 1.050 -0.464 ----- ----- ----- 0.246 RESID 205 (D): -2.211 -0.228 ----- ----- ----- -0.189 RESID 206 (I): -0.615 -0.025 ----- ----- ----- 0.579 RESID 207 (K): -0.576 -0.123 ----- ----- ----- 0.037 RESID 208 (I): 1.185 -0.349 ----- ----- ----- 0.390 RESID 209 (M): -0.181 -0.347 ----- ----- ----- 1.394 RESID 210 (E): -1.226 -0.277 ----- ----- ----- -0.354 RESID 211 (R): -1.520 0.046 ----- ----- ----- -0.488 RESID 212 (V): 3.222 -0.281 ----- ----- ----- 0.421 RESID 213 (V): -0.465 -0.058 ----- ----- ----- 0.842 RESID 214 (E): 2.080 -0.519 ----- ----- ----- 0.072 RESID 215 (Q): -3.385 -0.281 ----- ----- ----- -0.484 RESID 216 (M): 0.304 -0.200 ----- ----- ----- -0.196 RESID 217 (C): 1.728 -0.101 ----- ----- ----- 1.489 RESID 218 (I): 3.631 -0.510 ----- ----- ----- 0.531 RESID 219 (T): 3.504 -0.280 ----- ----- ----- 0.235 RESID 220 (Q): 0.421 -0.520 ----- ----- ----- 1.031 RESID 221 (Y): -1.134 -1.429 ----- ----- ----- 0.775 RESID 222 (Q): 3.441 -0.226 ----- ----- ----- 0.307 RESID 223 (R): -0.753 -0.070 ----- ----- ----- 0.424 RESID 224 (E): -0.466 0.073 ----- ----- ----- 0.230 RESID 225 (S): -0.558 0.126 ----- ----- ----- -0.038 RESID 226 (Q): -1.310 0.037 ----- ----- ----- -0.227 RESID 227 (A): -0.747 0.053 ----- ----- ----- 0.142 RESID 228 (Y): -1.189 0.182 ----- ----- ----- 0.466 RESID 229 (Y): 1.247 0.331 ----- ----- ----- -0.723 RESID 230 (Q): 2.422 0.145 ----- ----- ----- -0.300 RESID 231 (R): 0.037 0.139 ----- ----- ----- 0.239 RESID 232 (G): 3.599 ----- ----- ----- ----- 0.670 RESID 233 (A): -0.416 -0.518 ----- ----- ----- -0.101 DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 130 Average Difference: -0.686 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 146 Average Difference: 0.028 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 129 Average Difference: -0.223 +/- 0.541 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 110.423 0.167 RESID 93 (G): H 8.400 8.400 8.421 -0.021 RESID 94 (L): N 121.810 121.810 119.694 2.116 RESID 94 (L): HA 4.340 4.340 4.866 -0.526 RESID 94 (L): H 8.090 8.090 7.772 0.318 RESID 95 (V): N 123.560 123.560 118.117 5.443 RESID 95 (V): HA 4.360 4.360 4.227 0.133 RESID 95 (V): H 8.190 8.190 8.196 -0.006 RESID 96 (P): HA 4.380 4.380 4.531 -0.151 RESID 97 (R): N 122.050 122.050 117.298 4.752 RESID 97 (R): HA 4.300 4.300 4.947 -0.647 RESID 97 (R): H 8.480 8.480 8.874 -0.394 RESID 98 (G): N 110.210 110.210 109.635 0.575 RESID 98 (G): H 8.460 8.460 8.218 0.242 RESID 99 (S): N 115.420 115.420 117.945 -2.525 RESID 99 (S): HA 4.410 4.410 4.303 0.107 RESID 99 (S): H 8.210 8.210 8.556 -0.346 RESID 100 (H): N 120.680 120.680 120.461 0.219 RESID 100 (H): HA 4.690 4.690 4.532 0.158 RESID 100 (H): H 8.590 8.590 8.511 0.079 RESID 101 (M): N 121.820 121.820 118.469 3.351 RESID 101 (M): HA 4.460 4.460 4.234 0.226 RESID 101 (M): H 8.360 8.360 8.538 -0.178 RESID 102 (S): N 117.190 117.190 113.695 3.495 RESID 102 (S): HA 4.440 4.440 4.307 0.133 RESID 102 (S): H 8.400 8.400 7.707 0.693 RESID 103 (N): N 121.040 121.040 116.510 4.530 RESID 103 (N): HA 4.710 4.710 4.434 0.276 RESID 103 (N): H 8.460 8.460 8.153 0.307 RESID 104 (K): N 122.780 122.780 119.594 3.186 RESID 104 (K): HA 4.580 4.580 4.405 0.175 RESID 104 (K): H 8.260 8.260 8.124 0.136 RESID 105 (P): HA 4.440 4.440 4.671 -0.231 RESID 106 (S): N 117.000 117.000 114.574 2.426 RESID 106 (S): HA 4.420 4.420 4.749 -0.329 RESID 106 (S): H 8.460 8.460 8.125 0.335 RESID 107 (K): N 124.200 124.200 122.640 1.560 RESID 107 (K): HA 4.600 4.600 4.590 0.010 RESID 107 (K): H 8.340 8.340 8.381 -0.041 RESID 108 (P): HA 4.410 4.410 4.534 -0.124 RESID 109 (K): N 122.080 122.080 118.908 3.172 RESID 109 (K): HA 4.330 4.330 4.440 -0.110 RESID 109 (K): H 8.520 8.520 8.197 0.323 RESID 110 (T): N 115.310 115.310 114.438 0.872 RESID 110 (T): HA 4.320 4.320 4.567 -0.247 RESID 110 (T): H 8.140 8.140 8.178 -0.038 RESID 111 (N): N 121.370 121.370 125.963 -4.593 RESID 111 (N): HA 4.710 4.710 4.839 -0.129 RESID 111 (N): H 8.540 8.540 8.933 -0.393 RESID 112 (M): N 121.230 121.230 120.053 1.177 RESID 112 (M): HA 4.430 4.430 4.162 0.268 RESID 112 (M): H 8.350 8.350 8.083 0.267 RESID 113 (K): N 122.470 122.470 117.534 4.936 RESID 113 (K): HA 4.240 4.240 4.139 0.101 RESID 113 (K): H 8.300 8.300 7.956 0.344 RESID 114 (H): N 120.610 120.610 118.933 1.677 RESID 114 (H): HA 4.680 4.680 4.651 0.029 RESID 114 (H): H 8.500 8.500 7.772 0.728 RESID 115 (V): N 122.720 122.720 118.716 4.004 RESID 115 (V): HA 4.090 4.090 3.920 0.170 RESID 115 (V): H 8.180 8.180 7.481 0.699 RESID 116 (A): N 128.260 128.260 128.624 -0.364 RESID 116 (A): HA 4.290 4.290 4.760 -0.470 RESID 116 (A): H 8.460 8.460 8.459 0.001 RESID 117 (G): N 108.680 108.680 109.485 -0.805 RESID 117 (G): H 8.370 8.370 8.203 0.167 RESID 118 (A): N 123.850 123.850 121.387 2.463 RESID 118 (A): HA 4.280 4.280 5.437 -1.157 RESID 118 (A): H 8.150 8.150 10.508 -2.358 RESID 119 (A): N 123.270 123.270 121.634 1.636 RESID 119 (A): HA 4.260 4.260 5.115 -0.855 RESID 119 (A): H 8.290 8.290 10.352 -2.062 RESID 120 (A): N 123.360 123.360 123.697 -0.337 RESID 120 (A): HA 4.260 4.260 5.428 -1.168 RESID 120 (A): H 8.210 8.210 10.657 -2.447 RESID 121 (A): N 123.300 123.300 121.324 1.976 RESID 121 (A): HA 4.280 4.280 4.454 -0.174 RESID 121 (A): H 8.230 8.230 8.350 -0.120 RESID 122 (G): N 107.910 107.910 107.982 -0.072 RESID 122 (G): H 8.270 8.270 8.387 -0.117 RESID 123 (A): N 123.520 123.520 124.727 -1.207 RESID 123 (A): HA 4.340 4.340 4.290 0.050 RESID 123 (A): H 8.060 8.060 7.896 0.164 RESID 124 (V): N 119.560 119.560 118.271 1.289 RESID 124 (V): HA 4.110 4.110 3.686 0.424 RESID 124 (V): H 8.120 8.120 8.049 0.071 RESID 125 (V): N 124.580 124.580 118.545 6.035 RESID 125 (V): HA 4.070 4.070 3.685 0.385 RESID 125 (V): H 8.260 8.260 7.367 0.893 RESID 126 (G): N 113.250 113.250 107.558 5.692 RESID 126 (G): H 8.550 8.550 7.897 0.653 RESID 127 (G): N 108.350 108.350 108.655 -0.305 RESID 127 (G): H 8.260 8.260 7.534 0.726 RESID 128 (L): N 121.710 121.710 122.270 -0.560 RESID 128 (L): HA 4.340 4.340 4.588 -0.248 RESID 128 (L): H 8.190 8.190 7.562 0.628 RESID 129 (G): N 109.720 109.720 109.476 0.244 RESID 129 (G): H 8.520 8.520 8.312 0.208 RESID 130 (G): N 109.150 109.150 110.389 -1.239 RESID 130 (G): H 8.360 8.360 8.337 0.023 RESID 131 (Y): N 117.850 117.850 118.682 -0.832 RESID 131 (Y): HA 4.420 4.420 4.581 -0.161 RESID 131 (Y): H 7.800 7.800 7.878 -0.078 RESID 132 (M): N 121.240 121.240 121.869 -0.629 RESID 132 (M): HA 4.500 4.500 4.600 -0.100 RESID 132 (M): H 9.100 9.100 9.172 -0.072 RESID 133 (L): N 121.250 121.250 116.802 4.448 RESID 133 (L): HA 4.510 4.510 4.923 -0.413 RESID 133 (L): H 8.060 8.060 7.627 0.433 RESID 134 (G): N 114.950 114.950 106.539 8.411 RESID 134 (G): H 9.380 9.380 8.582 0.798 RESID 135 (S): N 113.120 113.120 114.191 -1.071 RESID 135 (S): HA 4.430 4.430 4.111 0.319 RESID 135 (S): H 8.290 8.290 8.259 0.031 RESID 136 (V): N 121.990 121.990 121.783 0.207 RESID 136 (V): HA 4.020 4.020 4.319 -0.299 RESID 136 (V): H 8.460 8.460 8.317 0.143 RESID 137 (M): N 126.190 126.190 124.383 1.807 RESID 137 (M): HA 4.760 4.760 4.564 0.196 RESID 137 (M): H 8.850 8.850 8.286 0.564 RESID 138 (S): N 116.250 116.250 114.819 1.431 RESID 138 (S): HA 4.310 4.310 4.493 -0.183 RESID 138 (S): H 8.400 8.400 8.188 0.212 RESID 139 (R): N 126.250 126.250 122.004 4.246 RESID 139 (R): HA 4.380 4.380 4.627 -0.247 RESID 139 (R): H 8.620 8.620 7.861 0.759 RESID 140 (P): HA 4.360 4.360 4.847 -0.487 RESID 141 (L): N 125.260 125.260 119.885 5.375 RESID 141 (L): HA 4.560 4.560 4.495 0.065 RESID 141 (L): H 8.690 8.690 8.064 0.626 RESID 142 (I): N 122.170 122.170 118.556 3.614 RESID 142 (I): HA 3.920 3.920 3.548 0.372 RESID 142 (I): H 6.950 6.950 7.699 -0.749 RESID 143 (H): N 121.910 121.910 116.189 5.721 RESID 143 (H): HA 4.920 4.920 4.198 0.722 RESID 143 (H): H 8.310 8.310 7.627 0.683 RESID 144 (F): N 125.270 125.270 119.299 5.971 RESID 144 (F): HA 4.210 4.210 4.082 0.128 RESID 144 (F): H 10.300 10.300 8.215 2.085 RESID 145 (G): N 108.720 108.720 103.836 4.884 RESID 145 (G): H 9.020 9.020 8.628 0.392 RESID 146 (N): N 114.380 114.380 118.857 -4.477 RESID 146 (N): HA 4.850 4.850 5.045 -0.195 RESID 146 (N): H 7.260 7.260 7.907 -0.647 RESID 147 (D): N 123.380 123.380 122.267 1.113 RESID 147 (D): HA 4.420 4.420 4.650 -0.230 RESID 147 (D): H 8.960 8.960 8.696 0.264 RESID 148 (Y): N 120.140 120.140 120.342 -0.202 RESID 148 (Y): HA 4.200 4.200 4.227 -0.027 RESID 148 (Y): H 8.370 8.370 7.987 0.383 RESID 149 (E): N 119.660 119.660 117.771 1.889 RESID 149 (E): HA 3.520 3.520 2.884 0.636 RESID 149 (E): H 8.320 8.320 8.398 -0.078 RESID 150 (D): N 118.310 118.310 119.154 -0.844 RESID 150 (D): HA 4.670 4.670 4.558 0.112 RESID 150 (D): H 7.970 7.970 7.545 0.425 RESID 151 (R): N 120.130 120.130 119.678 0.452 RESID 151 (R): HA 3.990 3.990 4.203 -0.213 RESID 151 (R): H 8.080 8.080 8.113 -0.033 RESID 152 (Y): N 121.200 121.200 119.766 1.434 RESID 152 (Y): HA 3.830 3.830 4.277 -0.447 RESID 152 (Y): H 8.460 8.460 8.588 -0.128 RESID 153 (Y): N 119.240 119.240 121.083 -1.843 RESID 153 (Y): HA 4.280 4.280 4.143 0.137 RESID 153 (Y): H 8.830 8.830 7.789 1.041 RESID 154 (R): N 116.810 116.810 116.586 0.224 RESID 154 (R): HA 3.670 3.670 3.704 -0.034 RESID 154 (R): H 7.620 7.620 7.250 0.370 RESID 155 (E): N 115.700 115.700 119.762 -4.062 RESID 155 (E): HA 4.080 4.080 3.953 0.127 RESID 155 (E): H 7.980 7.980 7.844 0.136 RESID 156 (N): N 115.130 115.130 116.484 -1.354 RESID 156 (N): HA 4.590 4.590 4.124 0.466 RESID 156 (N): H 7.560 7.560 8.239 -0.679 RESID 157 (M): N 120.070 120.070 120.036 0.034 RESID 157 (M): HA 3.650 3.650 4.073 -0.423 RESID 157 (M): H 7.570 7.570 6.943 0.627 RESID 158 (Y): N 114.540 114.540 114.299 0.241 RESID 158 (Y): HA 4.200 4.200 4.501 -0.301 RESID 158 (Y): H 7.560 7.560 6.802 0.758 RESID 159 (R): N 118.870 118.870 118.823 0.047 RESID 159 (R): HA 4.060 4.060 4.322 -0.262 RESID 159 (R): H 7.550 7.550 7.386 0.164 RESID 160 (Y): N 120.320 120.320 111.944 8.376 RESID 160 (Y): HA 4.950 4.950 4.966 -0.016 RESID 160 (Y): H 7.450 7.450 7.092 0.358 RESID 161 (P): HA 4.400 4.400 4.535 -0.135 RESID 162 (N): N 115.510 115.510 118.461 -2.951 RESID 162 (N): HA 4.640 4.640 4.817 -0.177 RESID 162 (N): H 8.540 8.540 8.739 -0.199 RESID 163 (Q): N 112.990 112.990 117.815 -4.825 RESID 163 (Q): HA 4.510 4.510 4.519 -0.009 RESID 163 (Q): H 7.300 7.300 7.564 -0.264 RESID 164 (V): N 112.650 112.650 122.570 -9.920 RESID 164 (V): HA 4.910 4.910 4.296 0.614 RESID 164 (V): H 8.590 8.590 8.391 0.199 RESID 165 (Y): N 121.200 121.200 125.320 -4.120 RESID 165 (Y): HA 5.560 5.560 4.805 0.755 RESID 165 (Y): H 8.440 8.440 8.211 0.229 RESID 166 (Y): N 111.090 111.090 123.537 -12.447 RESID 166 (Y): HA 4.800 4.800 4.713 0.087 RESID 166 (Y): H 8.580 8.580 9.181 -0.601 RESID 168 (P): HA 4.580 4.580 4.658 -0.078 RESID 169 (V): N 119.110 119.110 122.845 -3.735 RESID 169 (V): HA 4.230 4.230 4.151 0.079 RESID 169 (V): H 8.580 8.580 8.541 0.039 RESID 171 (Q): N 120.290 120.290 121.846 -1.556 RESID 171 (Q): HA 4.420 4.420 4.489 -0.069 RESID 171 (Q): H 7.940 7.940 8.715 -0.775 RESID 174 (N): N 113.430 113.430 118.623 -5.193 RESID 175 (Q): N 119.880 119.880 122.227 -2.347 RESID 175 (Q): H 8.620 8.620 8.906 -0.286 RESID 176 (N): N 117.320 117.320 116.425 0.895 RESID 176 (N): HA 4.210 4.210 4.453 -0.243 RESID 176 (N): H 8.410 8.410 8.629 -0.219 RESID 177 (N): N 118.520 118.520 117.289 1.231 RESID 177 (N): HA 4.560 4.560 4.591 -0.031 RESID 177 (N): H 8.580 8.580 7.963 0.617 RESID 179 (V): N 120.290 120.290 116.107 4.183 RESID 179 (V): HA 3.440 3.440 3.635 -0.195 RESID 179 (V): H 8.900 8.900 7.956 0.944 RESID 180 (H): N 116.690 116.690 118.701 -2.011 RESID 180 (H): HA 4.320 4.320 4.095 0.225 RESID 180 (H): H 8.380 8.380 7.631 0.749 RESID 181 (D): N 118.460 118.460 118.651 -0.191 RESID 181 (D): HA 4.550 4.550 4.434 0.116 RESID 181 (D): H 7.480 7.480 8.231 -0.751 RESID 182 (C): N 119.160 119.160 118.584 0.576 RESID 182 (C): HA 4.690 4.690 4.237 0.453 RESID 182 (C): H 8.070 8.070 7.793 0.277 RESID 183 (V): N 124.520 124.520 116.096 8.424 RESID 183 (V): HA 3.660 3.660 3.867 -0.207 RESID 183 (V): H 9.200 9.200 7.578 1.622 RESID 184 (N): N 116.560 116.560 121.212 -4.652 RESID 184 (N): HA 4.300 4.300 4.400 -0.100 RESID 184 (N): H 7.650 7.650 7.848 -0.198 RESID 185 (I): N 117.930 117.930 118.252 -0.322 RESID 185 (I): HA 3.760 3.760 3.927 -0.167 RESID 185 (I): H 8.600 8.600 7.826 0.774 RESID 186 (T): N 118.220 118.220 117.247 0.973 RESID 186 (T): HA 4.070 4.070 4.313 -0.243 RESID 186 (T): H 8.150 8.150 7.623 0.527 RESID 187 (V): N 120.970 120.970 121.677 -0.707 RESID 187 (V): HA 3.590 3.590 3.822 -0.232 RESID 187 (V): H 8.780 8.780 8.243 0.537 RESID 188 (K): N 121.550 121.550 118.844 2.706 RESID 188 (K): HA 4.040 4.040 3.885 0.155 RESID 188 (K): H 7.870 7.870 7.649 0.221 RESID 189 (Q): N 117.000 117.000 117.255 -0.255 RESID 189 (Q): HA 4.040 4.040 4.116 -0.076 RESID 189 (Q): H 8.520 8.520 8.061 0.459 RESID 190 (H): N 118.710 118.710 119.334 -0.624 RESID 190 (H): HA 4.580 4.580 4.481 0.099 RESID 190 (H): H 8.310 8.310 7.496 0.814 RESID 191 (T): N 113.400 113.400 115.652 -2.252 RESID 191 (T): HA 4.080 4.080 3.934 0.146 RESID 191 (T): H 8.250 8.250 8.118 0.132 RESID 192 (V): N 122.660 122.660 119.306 3.354 RESID 192 (V): HA 3.940 3.940 3.832 0.108 RESID 192 (V): H 8.060 8.060 7.602 0.458 RESID 193 (T): N 115.560 115.560 114.050 1.510 RESID 193 (T): HA 4.130 4.130 4.223 -0.093 RESID 193 (T): H 8.190 8.190 7.849 0.341 RESID 194 (T): N 115.140 115.140 115.136 0.004 RESID 194 (T): HA 4.080 4.080 4.647 -0.567 RESID 194 (T): H 7.970 7.970 7.540 0.430 RESID 195 (T): N 117.160 117.160 116.291 0.869 RESID 195 (T): HA 4.370 4.370 4.163 0.207 RESID 195 (T): H 8.170 8.170 7.413 0.757 RESID 196 (T): N 116.530 116.530 114.225 2.305 RESID 196 (T): HA 4.180 4.180 4.163 0.017 RESID 196 (T): H 7.940 7.940 8.008 -0.068 RESID 197 (K): N 120.250 120.250 118.974 1.276 RESID 197 (K): HA 4.360 4.360 4.335 0.025 RESID 197 (K): H 7.620 7.620 7.784 -0.164 RESID 198 (G): N 108.170 108.170 107.455 0.715 RESID 198 (G): H 7.980 7.980 8.174 -0.194 RESID 199 (E): N 120.080 120.080 118.582 1.498 RESID 199 (E): HA 4.270 4.270 4.084 0.186 RESID 199 (E): H 7.580 7.580 7.867 -0.287 RESID 200 (N): N 119.220 119.220 118.751 0.469 RESID 200 (N): HA 4.700 4.700 4.649 0.051 RESID 200 (N): H 8.460 8.460 8.027 0.433 RESID 201 (F): N 121.600 121.600 119.436 2.164 RESID 201 (F): HA 5.230 5.230 4.585 0.645 RESID 201 (F): H 8.620 8.620 7.333 1.287 RESID 202 (T): N 115.650 115.650 113.257 2.393 RESID 202 (T): HA 4.620 4.620 4.558 0.062 RESID 202 (T): H 9.630 9.630 8.618 1.012 RESID 203 (E): N 119.650 119.650 118.874 0.776 RESID 203 (E): HA 4.030 4.030 4.227 -0.197 RESID 203 (E): H 9.090 9.090 8.921 0.169 RESID 204 (T): N 116.320 116.320 114.268 2.052 RESID 204 (T): HA 3.780 3.780 4.214 -0.434 RESID 204 (T): H 7.910 7.910 7.863 0.047 RESID 205 (D): N 119.310 119.310 121.483 -2.173 RESID 205 (D): HA 4.510 4.510 4.593 -0.083 RESID 205 (D): H 7.480 7.480 7.644 -0.164 RESID 206 (I): N 118.740 118.740 119.168 -0.428 RESID 206 (I): HA 3.410 3.410 3.519 -0.109 RESID 206 (I): H 8.060 8.060 7.357 0.703 RESID 207 (K): N 119.370 119.370 118.668 0.702 RESID 207 (K): HA 4.030 4.030 3.974 0.056 RESID 207 (K): H 7.770 7.770 7.756 0.014 RESID 208 (I): N 119.650 119.650 118.900 0.750 RESID 208 (I): HA 3.600 3.600 3.834 -0.234 RESID 208 (I): H 7.980 7.980 7.588 0.392 RESID 209 (M): N 119.140 119.140 119.469 -0.329 RESID 209 (M): HA 3.440 3.440 3.749 -0.309 RESID 209 (M): H 8.790 8.790 7.166 1.624 RESID 210 (E): N 117.300 117.300 119.283 -1.983 RESID 210 (E): HA 3.610 3.610 3.957 -0.347 RESID 210 (E): H 8.570 8.570 7.939 0.631 RESID 211 (R): N 117.920 117.920 119.230 -1.310 RESID 211 (R): HA 4.160 4.160 4.018 0.142 RESID 211 (R): H 7.190 7.190 7.391 -0.201 RESID 212 (V): N 120.210 120.210 117.105 3.105 RESID 212 (V): HA 3.470 3.470 3.532 -0.062 RESID 212 (V): H 8.290 8.290 7.821 0.469 RESID 213 (V): N 119.480 119.480 120.322 -0.842 RESID 213 (V): HA 3.630 3.630 3.699 -0.069 RESID 213 (V): H 9.100 9.100 8.172 0.928 RESID 214 (E): N 121.370 121.370 119.240 2.130 RESID 214 (E): HA 3.540 3.540 4.094 -0.554 RESID 214 (E): H 8.080 8.080 7.631 0.449 RESID 215 (Q): N 114.730 114.730 118.101 -3.371 RESID 215 (Q): HA 3.940 3.940 4.189 -0.249 RESID 215 (Q): H 7.100 7.100 7.629 -0.529 RESID 216 (M): N 119.520 119.520 119.358 0.162 RESID 216 (M): HA 4.110 4.110 4.125 -0.015 RESID 216 (M): H 7.940 7.940 8.442 -0.502 RESID 217 (C): N 119.170 119.170 117.833 1.337 RESID 217 (C): HA 4.360 4.360 4.239 0.121 RESID 217 (C): H 9.290 9.290 7.770 1.520 RESID 218 (I): N 123.870 123.870 119.956 3.914 RESID 218 (I): HA 3.490 3.490 3.768 -0.278 RESID 218 (I): H 8.310 8.310 7.609 0.701 RESID 219 (T): N 118.570 118.570 114.542 4.028 RESID 219 (T): HA 3.890 3.890 4.100 -0.210 RESID 219 (T): H 8.070 8.070 7.703 0.367 RESID 220 (Q): N 122.480 122.480 121.474 1.006 RESID 220 (Q): HA 3.620 3.620 4.217 -0.597 RESID 220 (Q): H 8.780 8.780 7.552 1.228 RESID 221 (Y): N 120.580 120.580 121.916 -1.336 RESID 221 (Y): HA 2.880 2.880 4.180 -1.300 RESID 221 (Y): H 8.600 8.600 8.187 0.413 RESID 222 (Q): N 119.960 119.960 116.702 3.258 RESID 222 (Q): HA 3.710 3.710 3.666 0.044 RESID 222 (Q): H 8.210 8.210 7.761 0.449 RESID 223 (R): N 119.030 119.030 120.609 -1.579 RESID 223 (R): HA 3.950 3.950 3.935 0.015 RESID 223 (R): H 8.030 8.030 7.389 0.641 RESID 224 (E): N 117.750 117.750 118.583 -0.833 RESID 224 (E): HA 4.010 4.010 3.918 0.092 RESID 224 (E): H 8.300 8.300 8.149 0.151 RESID 225 (S): N 115.030 115.030 114.632 0.398 RESID 225 (S): HA 3.950 3.950 3.755 0.195 RESID 225 (S): H 8.310 8.310 8.141 0.169 RESID 226 (Q): N 120.360 120.360 121.557 -1.197 RESID 226 (Q): HA 4.130 4.130 3.869 0.261 RESID 226 (Q): H 7.620 7.620 7.620 0.000 RESID 227 (A): N 121.010 121.010 121.980 -0.970 RESID 227 (A): HA 4.140 4.140 4.111 0.029 RESID 227 (A): H 7.590 7.590 7.348 0.242 RESID 228 (Y): N 118.650 118.650 120.115 -1.465 RESID 228 (Y): HA 4.210 4.210 4.162 0.048 RESID 228 (Y): H 7.910 7.910 7.583 0.327 RESID 229 (Y): N 118.580 118.580 118.099 0.481 RESID 229 (Y): HA 4.340 4.340 4.181 0.159 RESID 229 (Y): H 7.860 7.860 8.650 -0.790 RESID 230 (Q): N 119.830 119.830 117.215 2.615 RESID 230 (Q): HA 4.210 4.210 3.973 0.237 RESID 230 (Q): H 7.910 7.910 7.867 0.043 RESID 231 (R): N 120.880 120.880 118.683 2.197 RESID 231 (R): HA 4.240 4.240 3.992 0.248 RESID 231 (R): H 7.970 7.970 7.695 0.275 RESID 232 (G): N 109.490 109.490 105.057 4.433 RESID 232 (G): H 8.240 8.240 7.324 0.916 RESID 233 (A): N 124.110 124.110 123.150 0.960 RESID 233 (A): HA 4.340 4.340 4.313 0.027 RESID 233 (A): H 8.070 8.070 8.080 -0.010 N HA C CA CB H RESID 94 (L): 2.116 -0.526 ----- ----- ----- 0.318 RESID 95 (V): 5.443 0.133 ----- ----- ----- -0.006 RESID 96 (P): ----- -0.151 ----- ----- ----- ----- RESID 97 (R): 4.752 -0.647 ----- ----- ----- -0.394 RESID 98 (G): 0.575 ----- ----- ----- ----- 0.242 RESID 99 (S): -2.525 0.107 ----- ----- ----- -0.346 RESID 100 (H): 0.219 0.158 ----- ----- ----- 0.079 RESID 101 (M): 3.351 0.226 ----- ----- ----- -0.178 RESID 102 (S): 3.495 0.133 ----- ----- ----- 0.693 RESID 103 (N): 4.530 0.276 ----- ----- ----- 0.307 RESID 104 (K): 3.186 0.175 ----- ----- ----- 0.136 RESID 105 (P): ----- -0.231 ----- ----- ----- ----- RESID 106 (S): 2.426 -0.329 ----- ----- ----- 0.335 RESID 107 (K): 1.560 0.010 ----- ----- ----- -0.041 RESID 108 (P): ----- -0.124 ----- ----- ----- ----- RESID 109 (K): 3.172 -0.110 ----- ----- ----- 0.323 RESID 110 (T): 0.872 -0.247 ----- ----- ----- -0.038 RESID 111 (N): -4.593 -0.129 ----- ----- ----- -0.393 RESID 112 (M): 1.177 0.268 ----- ----- ----- 0.267 RESID 113 (K): 4.936 0.101 ----- ----- ----- 0.344 RESID 114 (H): 1.677 0.029 ----- ----- ----- 0.728 RESID 115 (V): 4.004 0.170 ----- ----- ----- 0.699 RESID 116 (A): -0.364 -0.470 ----- ----- ----- 0.001 RESID 117 (G): -0.805 ----- ----- ----- ----- 0.167 RESID 118 (A): 2.463 -1.157 ----- ----- ----- -2.358 RESID 119 (A): 1.636 -0.855 ----- ----- ----- -2.062 RESID 120 (A): -0.337 -1.168 ----- ----- ----- -2.447 RESID 121 (A): 1.976 -0.174 ----- ----- ----- -0.120 RESID 122 (G): -0.072 ----- ----- ----- ----- -0.117 RESID 123 (A): -1.207 0.050 ----- ----- ----- 0.164 RESID 124 (V): 1.289 0.424 ----- ----- ----- 0.071 RESID 125 (V): 6.035 0.385 ----- ----- ----- 0.893 RESID 126 (G): 5.692 ----- ----- ----- ----- 0.653 RESID 127 (G): -0.305 ----- ----- ----- ----- 0.726 RESID 128 (L): -0.560 -0.248 ----- ----- ----- 0.628 RESID 129 (G): 0.244 ----- ----- ----- ----- 0.208 RESID 130 (G): -1.239 ----- ----- ----- ----- 0.023 RESID 131 (Y): -0.832 -0.161 ----- ----- ----- -0.078 RESID 132 (M): -0.629 -0.100 ----- ----- ----- -0.072 RESID 133 (L): 4.448 -0.413 ----- ----- ----- 0.433 RESID 134 (G): 8.411 ----- ----- ----- ----- 0.798 RESID 135 (S): -1.071 0.319 ----- ----- ----- 0.031 RESID 136 (V): 0.207 -0.299 ----- ----- ----- 0.143 RESID 137 (M): 1.807 0.196 ----- ----- ----- 0.564 RESID 138 (S): 1.431 -0.183 ----- ----- ----- 0.212 RESID 139 (R): 4.246 -0.247 ----- ----- ----- 0.759 RESID 140 (P): ----- -0.487 ----- ----- ----- ----- RESID 141 (L): 5.375 0.065 ----- ----- ----- 0.626 RESID 142 (I): 3.614 0.372 ----- ----- ----- -0.749 RESID 143 (H): 5.721 0.722 ----- ----- ----- 0.683 RESID 144 (F): 5.971 0.128 ----- ----- ----- 2.085 RESID 145 (G): 4.884 ----- ----- ----- ----- 0.392 RESID 146 (N): -4.477 -0.195 ----- ----- ----- -0.647 RESID 147 (D): 1.113 -0.230 ----- ----- ----- 0.264 RESID 148 (Y): -0.202 -0.027 ----- ----- ----- 0.383 RESID 149 (E): 1.889 0.636 ----- ----- ----- -0.078 RESID 150 (D): -0.844 0.112 ----- ----- ----- 0.425 RESID 151 (R): 0.452 -0.213 ----- ----- ----- -0.033 RESID 152 (Y): 1.434 -0.447 ----- ----- ----- -0.128 RESID 153 (Y): -1.843 0.137 ----- ----- ----- 1.041 RESID 154 (R): 0.224 -0.034 ----- ----- ----- 0.370 RESID 155 (E): -4.062 0.127 ----- ----- ----- 0.136 RESID 156 (N): -1.354 0.466 ----- ----- ----- -0.679 RESID 157 (M): 0.034 -0.423 ----- ----- ----- 0.627 RESID 158 (Y): 0.241 -0.301 ----- ----- ----- 0.758 RESID 159 (R): 0.047 -0.262 ----- ----- ----- 0.164 RESID 160 (Y): 8.376 -0.016 ----- ----- ----- 0.358 RESID 161 (P): ----- -0.135 ----- ----- ----- ----- RESID 162 (N): -2.951 -0.177 ----- ----- ----- -0.199 RESID 163 (Q): -4.825 -0.009 ----- ----- ----- -0.264 RESID 164 (V): -9.920 0.614 ----- ----- ----- 0.199 RESID 165 (Y): -4.120 0.755 ----- ----- ----- 0.229 RESID 166 (Y): -12.447 0.087 ----- ----- ----- -0.601 RESID 168 (P): ----- -0.078 ----- ----- ----- ----- RESID 169 (V): -3.735 0.079 ----- ----- ----- 0.039 RESID 171 (Q): -1.556 -0.069 ----- ----- ----- -0.775 RESID 174 (N): -5.193 ----- ----- ----- ----- ----- RESID 175 (Q): -2.347 ----- ----- ----- ----- -0.286 RESID 176 (N): 0.895 -0.243 ----- ----- ----- -0.219 RESID 177 (N): 1.231 -0.031 ----- ----- ----- 0.617 RESID 179 (V): 4.183 -0.195 ----- ----- ----- 0.944 RESID 180 (H): -2.011 0.225 ----- ----- ----- 0.749 RESID 181 (D): -0.191 0.116 ----- ----- ----- -0.751 RESID 182 (C): 0.576 0.453 ----- ----- ----- 0.277 RESID 183 (V): 8.424 -0.207 ----- ----- ----- 1.622 RESID 184 (N): -4.652 -0.100 ----- ----- ----- -0.198 RESID 185 (I): -0.322 -0.167 ----- ----- ----- 0.774 RESID 186 (T): 0.973 -0.243 ----- ----- ----- 0.527 RESID 187 (V): -0.707 -0.232 ----- ----- ----- 0.537 RESID 188 (K): 2.706 0.155 ----- ----- ----- 0.221 RESID 189 (Q): -0.255 -0.076 ----- ----- ----- 0.459 RESID 190 (H): -0.624 0.099 ----- ----- ----- 0.814 RESID 191 (T): -2.252 0.146 ----- ----- ----- 0.132 RESID 192 (V): 3.354 0.108 ----- ----- ----- 0.458 RESID 193 (T): 1.510 -0.093 ----- ----- ----- 0.341 RESID 194 (T): 0.004 -0.567 ----- ----- ----- 0.430 RESID 195 (T): 0.869 0.207 ----- ----- ----- 0.757 RESID 196 (T): 2.305 0.017 ----- ----- ----- -0.068 RESID 197 (K): 1.276 0.025 ----- ----- ----- -0.164 RESID 198 (G): 0.715 ----- ----- ----- ----- -0.194 RESID 199 (E): 1.498 0.186 ----- ----- ----- -0.287 RESID 200 (N): 0.469 0.051 ----- ----- ----- 0.433 RESID 201 (F): 2.164 0.645 ----- ----- ----- 1.287 RESID 202 (T): 2.393 0.062 ----- ----- ----- 1.012 RESID 203 (E): 0.776 -0.197 ----- ----- ----- 0.169 RESID 204 (T): 2.052 -0.434 ----- ----- ----- 0.047 RESID 205 (D): -2.173 -0.083 ----- ----- ----- -0.164 RESID 206 (I): -0.428 -0.109 ----- ----- ----- 0.703 RESID 207 (K): 0.702 0.056 ----- ----- ----- 0.014 RESID 208 (I): 0.750 -0.234 ----- ----- ----- 0.392 RESID 209 (M): -0.329 -0.309 ----- ----- ----- 1.624 RESID 210 (E): -1.983 -0.347 ----- ----- ----- 0.631 RESID 211 (R): -1.310 0.142 ----- ----- ----- -0.201 RESID 212 (V): 3.105 -0.062 ----- ----- ----- 0.469 RESID 213 (V): -0.842 -0.069 ----- ----- ----- 0.928 RESID 214 (E): 2.130 -0.554 ----- ----- ----- 0.449 RESID 215 (Q): -3.371 -0.249 ----- ----- ----- -0.529 RESID 216 (M): 0.162 -0.015 ----- ----- ----- -0.502 RESID 217 (C): 1.337 0.121 ----- ----- ----- 1.520 RESID 218 (I): 3.914 -0.278 ----- ----- ----- 0.701 RESID 219 (T): 4.028 -0.210 ----- ----- ----- 0.367 RESID 220 (Q): 1.006 -0.597 ----- ----- ----- 1.228 RESID 221 (Y): -1.336 -1.300 ----- ----- ----- 0.413 RESID 222 (Q): 3.258 0.044 ----- ----- ----- 0.449 RESID 223 (R): -1.579 0.015 ----- ----- ----- 0.641 RESID 224 (E): -0.833 0.092 ----- ----- ----- 0.151 RESID 225 (S): 0.398 0.195 ----- ----- ----- 0.169 RESID 226 (Q): -1.197 0.261 ----- ----- ----- 0.000 RESID 227 (A): -0.970 0.029 ----- ----- ----- 0.242 RESID 228 (Y): -1.465 0.048 ----- ----- ----- 0.327 RESID 229 (Y): 0.481 0.159 ----- ----- ----- -0.790 RESID 230 (Q): 2.615 0.237 ----- ----- ----- 0.043 RESID 231 (R): 2.197 0.248 ----- ----- ----- 0.275 RESID 232 (G): 4.433 ----- ----- ----- ----- 0.916 RESID 233 (A): 0.960 0.027 ----- ----- ----- -0.010 DATA CS_STAT_INFO N RMS: 3.171 ppm Count: 130 Average Difference: -0.719 +/- 3.100 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 146 Average Difference: 0.030 +/- 0.325 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: 0.667 ppm Count: 129 Average Difference: -0.215 +/- 0.633 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 111.567 -0.977 RESID 93 (G): H 8.400 8.400 7.886 0.514 RESID 94 (L): N 121.810 121.810 122.172 -0.362 RESID 94 (L): HA 4.340 4.340 4.656 -0.316 RESID 94 (L): H 8.090 8.090 8.085 0.005 RESID 95 (V): N 123.560 123.560 122.457 1.103 RESID 95 (V): HA 4.360 4.360 4.394 -0.034 RESID 95 (V): H 8.190 8.190 8.351 -0.161 RESID 96 (P): HA 4.380 4.380 4.538 -0.158 RESID 97 (R): N 122.050 122.050 118.818 3.232 RESID 97 (R): HA 4.300 4.300 4.146 0.154 RESID 97 (R): H 8.480 8.480 8.684 -0.204 RESID 98 (G): N 110.210 110.210 109.708 0.502 RESID 98 (G): H 8.460 8.460 8.110 0.350 RESID 99 (S): N 115.420 115.420 119.900 -4.480 RESID 99 (S): HA 4.410 4.410 4.234 0.176 RESID 99 (S): H 8.210 8.210 8.714 -0.504 RESID 100 (H): N 120.680 120.680 122.534 -1.854 RESID 100 (H): HA 4.690 4.690 4.203 0.487 RESID 100 (H): H 8.590 8.590 8.324 0.266 RESID 101 (M): N 121.820 121.820 117.772 4.048 RESID 101 (M): HA 4.460 4.460 4.280 0.180 RESID 101 (M): H 8.360 8.360 8.046 0.314 RESID 102 (S): N 117.190 117.190 114.898 2.292 RESID 102 (S): HA 4.440 4.440 4.315 0.125 RESID 102 (S): H 8.400 8.400 7.940 0.460 RESID 103 (N): N 121.040 121.040 116.186 4.854 RESID 103 (N): HA 4.710 4.710 4.210 0.500 RESID 103 (N): H 8.460 8.460 8.022 0.438 RESID 104 (K): N 122.780 122.780 118.583 4.197 RESID 104 (K): HA 4.580 4.580 4.288 0.292 RESID 104 (K): H 8.260 8.260 8.045 0.215 RESID 105 (P): HA 4.440 4.440 4.356 0.084 RESID 106 (S): N 117.000 117.000 116.638 0.362 RESID 106 (S): HA 4.420 4.420 4.523 -0.103 RESID 106 (S): H 8.460 8.460 8.006 0.454 RESID 107 (K): N 124.200 124.200 122.478 1.722 RESID 107 (K): HA 4.600 4.600 4.430 0.170 RESID 107 (K): H 8.340 8.340 8.218 0.122 RESID 108 (P): HA 4.410 4.410 4.474 -0.064 RESID 109 (K): N 122.080 122.080 122.657 -0.577 RESID 109 (K): HA 4.330 4.330 4.615 -0.285 RESID 109 (K): H 8.520 8.520 8.367 0.153 RESID 110 (T): N 115.310 115.310 116.266 -0.956 RESID 110 (T): HA 4.320 4.320 4.539 -0.219 RESID 110 (T): H 8.140 8.140 8.172 -0.032 RESID 111 (N): N 121.370 121.370 125.814 -4.444 RESID 111 (N): HA 4.710 4.710 4.724 -0.014 RESID 111 (N): H 8.540 8.540 8.918 -0.378 RESID 112 (M): N 121.230 121.230 120.706 0.524 RESID 112 (M): HA 4.430 4.430 4.144 0.286 RESID 112 (M): H 8.350 8.350 7.877 0.473 RESID 113 (K): N 122.470 122.470 118.247 4.223 RESID 113 (K): HA 4.240 4.240 3.991 0.249 RESID 113 (K): H 8.300 8.300 7.738 0.562 RESID 114 (H): N 120.610 120.610 115.859 4.751 RESID 114 (H): HA 4.680 4.680 4.628 0.052 RESID 114 (H): H 8.500 8.500 7.825 0.675 RESID 115 (V): N 122.720 122.720 119.726 2.994 RESID 115 (V): HA 4.090 4.090 3.896 0.194 RESID 115 (V): H 8.180 8.180 7.847 0.333 RESID 116 (A): N 128.260 128.260 128.183 0.077 RESID 116 (A): HA 4.290 4.290 5.046 -0.756 RESID 116 (A): H 8.460 8.460 8.752 -0.292 RESID 117 (G): N 108.680 108.680 107.826 0.854 RESID 117 (G): H 8.370 8.370 9.334 -0.964 RESID 118 (A): N 123.850 123.850 121.737 2.113 RESID 118 (A): HA 4.280 4.280 5.338 -1.058 RESID 118 (A): H 8.150 8.150 10.300 -2.150 RESID 119 (A): N 123.270 123.270 121.199 2.071 RESID 119 (A): HA 4.260 4.260 4.448 -0.188 RESID 119 (A): H 8.290 8.290 8.270 0.020 RESID 120 (A): N 123.360 123.360 122.224 1.136 RESID 120 (A): HA 4.260 4.260 4.681 -0.421 RESID 120 (A): H 8.210 8.210 8.325 -0.115 RESID 121 (A): N 123.300 123.300 122.765 0.535 RESID 121 (A): HA 4.280 4.280 4.507 -0.227 RESID 121 (A): H 8.230 8.230 8.358 -0.128 RESID 122 (G): N 107.910 107.910 107.160 0.750 RESID 122 (G): H 8.270 8.270 8.475 -0.205 RESID 123 (A): N 123.520 123.520 125.622 -2.102 RESID 123 (A): HA 4.340 4.340 4.195 0.145 RESID 123 (A): H 8.060 8.060 8.396 -0.336 RESID 124 (V): N 119.560 119.560 119.363 0.197 RESID 124 (V): HA 4.110 4.110 3.721 0.389 RESID 124 (V): H 8.120 8.120 7.814 0.306 RESID 125 (V): N 124.580 124.580 119.063 5.517 RESID 125 (V): HA 4.070 4.070 3.815 0.255 RESID 125 (V): H 8.260 8.260 7.862 0.398 RESID 126 (G): N 113.250 113.250 107.358 5.892 RESID 126 (G): H 8.550 8.550 8.335 0.215 RESID 127 (G): N 108.350 108.350 109.089 -0.739 RESID 127 (G): H 8.260 8.260 7.755 0.505 RESID 128 (L): N 121.710 121.710 122.206 -0.496 RESID 128 (L): HA 4.340 4.340 4.520 -0.180 RESID 128 (L): H 8.190 8.190 7.311 0.879 RESID 129 (G): N 109.720 109.720 108.566 1.154 RESID 129 (G): H 8.520 8.520 8.032 0.488 RESID 130 (G): N 109.150 109.150 110.098 -0.948 RESID 130 (G): H 8.360 8.360 8.057 0.303 RESID 131 (Y): N 117.850 117.850 119.103 -1.253 RESID 131 (Y): HA 4.420 4.420 4.624 -0.204 RESID 131 (Y): H 7.800 7.800 7.804 -0.004 RESID 132 (M): N 121.240 121.240 120.073 1.167 RESID 132 (M): HA 4.500 4.500 4.865 -0.365 RESID 132 (M): H 9.100 9.100 9.002 0.098 RESID 133 (L): N 121.250 121.250 119.722 1.528 RESID 133 (L): HA 4.510 4.510 4.440 0.070 RESID 133 (L): H 8.060 8.060 7.670 0.390 RESID 134 (G): N 114.950 114.950 107.129 7.821 RESID 134 (G): H 9.380 9.380 7.898 1.482 RESID 135 (S): N 113.120 113.120 120.391 -7.271 RESID 135 (S): HA 4.430 4.430 4.325 0.105 RESID 135 (S): H 8.290 8.290 8.537 -0.247 RESID 136 (V): N 121.990 121.990 126.801 -4.811 RESID 136 (V): HA 4.020 4.020 4.182 -0.162 RESID 136 (V): H 8.460 8.460 8.535 -0.075 RESID 137 (M): N 126.190 126.190 117.800 8.390 RESID 137 (M): HA 4.760 4.760 4.048 0.712 RESID 137 (M): H 8.850 8.850 8.425 0.425 RESID 138 (S): N 116.250 116.250 114.012 2.238 RESID 138 (S): HA 4.310 4.310 4.493 -0.183 RESID 138 (S): H 8.400 8.400 7.873 0.527 RESID 139 (R): N 126.250 126.250 122.695 3.555 RESID 139 (R): HA 4.380 4.380 4.469 -0.089 RESID 139 (R): H 8.620 8.620 8.490 0.130 RESID 140 (P): HA 4.360 4.360 4.780 -0.420 RESID 141 (L): N 125.260 125.260 125.156 0.104 RESID 141 (L): HA 4.560 4.560 4.406 0.154 RESID 141 (L): H 8.690 8.690 8.327 0.363 RESID 142 (I): N 122.170 122.170 117.333 4.837 RESID 142 (I): HA 3.920 3.920 3.706 0.214 RESID 142 (I): H 6.950 6.950 7.552 -0.602 RESID 143 (H): N 121.910 121.910 116.704 5.206 RESID 143 (H): HA 4.920 4.920 4.227 0.693 RESID 143 (H): H 8.310 8.310 8.127 0.183 RESID 144 (F): N 125.270 125.270 120.095 5.175 RESID 144 (F): HA 4.210 4.210 4.244 -0.034 RESID 144 (F): H 10.300 10.300 8.593 1.707 RESID 145 (G): N 108.720 108.720 105.138 3.582 RESID 145 (G): H 9.020 9.020 8.206 0.814 RESID 146 (N): N 114.380 114.380 118.453 -4.073 RESID 146 (N): HA 4.850 4.850 5.052 -0.202 RESID 146 (N): H 7.260 7.260 7.933 -0.673 RESID 147 (D): N 123.380 123.380 120.820 2.560 RESID 147 (D): HA 4.420 4.420 4.601 -0.181 RESID 147 (D): H 8.960 8.960 8.851 0.110 RESID 148 (Y): N 120.140 120.140 121.230 -1.090 RESID 148 (Y): HA 4.200 4.200 4.375 -0.174 RESID 148 (Y): H 8.370 8.370 8.216 0.154 RESID 149 (E): N 119.660 119.660 117.876 1.784 RESID 149 (E): HA 3.520 3.520 3.025 0.495 RESID 149 (E): H 8.320 8.320 8.474 -0.154 RESID 150 (D): N 118.310 118.310 119.644 -1.334 RESID 150 (D): HA 4.670 4.670 4.631 0.039 RESID 150 (D): H 7.970 7.970 7.620 0.350 RESID 151 (R): N 120.130 120.130 120.237 -0.107 RESID 151 (R): HA 3.990 3.990 4.075 -0.085 RESID 151 (R): H 8.080 8.080 7.747 0.333 RESID 152 (Y): N 121.200 121.200 119.322 1.878 RESID 152 (Y): HA 3.830 3.830 4.216 -0.386 RESID 152 (Y): H 8.460 8.460 8.458 0.002 RESID 153 (Y): N 119.240 119.240 121.065 -1.825 RESID 153 (Y): HA 4.280 4.280 4.167 0.113 RESID 153 (Y): H 8.830 8.830 7.726 1.104 RESID 154 (R): N 116.810 116.810 118.492 -1.682 RESID 154 (R): HA 3.670 3.670 3.575 0.095 RESID 154 (R): H 7.620 7.620 7.714 -0.094 RESID 155 (E): N 115.700 115.700 117.594 -1.894 RESID 155 (E): HA 4.080 4.080 4.155 -0.075 RESID 155 (E): H 7.980 7.980 7.753 0.227 RESID 156 (N): N 115.130 115.130 117.655 -2.525 RESID 156 (N): HA 4.590 4.590 4.396 0.194 RESID 156 (N): H 7.560 7.560 7.685 -0.125 RESID 157 (M): N 120.070 120.070 120.009 0.061 RESID 157 (M): HA 3.650 3.650 4.136 -0.486 RESID 157 (M): H 7.570 7.570 7.197 0.373 RESID 158 (Y): N 114.540 114.540 114.922 -0.382 RESID 158 (Y): HA 4.200 4.200 4.387 -0.187 RESID 158 (Y): H 7.560 7.560 7.641 -0.081 RESID 159 (R): N 118.870 118.870 119.246 -0.376 RESID 159 (R): HA 4.060 4.060 3.665 0.395 RESID 159 (R): H 7.550 7.550 7.250 0.300 RESID 160 (Y): N 120.320 120.320 113.158 7.162 RESID 160 (Y): HA 4.950 4.950 4.784 0.166 RESID 160 (Y): H 7.450 7.450 6.848 0.602 RESID 161 (P): HA 4.400 4.400 4.468 -0.068 RESID 162 (N): N 115.510 115.510 117.525 -2.015 RESID 162 (N): HA 4.640 4.640 4.739 -0.099 RESID 162 (N): H 8.540 8.540 8.541 -0.001 RESID 163 (Q): N 112.990 112.990 117.112 -4.122 RESID 163 (Q): HA 4.510 4.510 4.473 0.037 RESID 163 (Q): H 7.300 7.300 7.443 -0.143 RESID 164 (V): N 112.650 112.650 119.743 -7.093 RESID 164 (V): HA 4.910 4.910 4.200 0.710 RESID 164 (V): H 8.590 8.590 8.114 0.476 RESID 165 (Y): N 121.200 121.200 126.269 -5.069 RESID 165 (Y): HA 5.560 5.560 4.446 1.115 RESID 165 (Y): H 8.440 8.440 8.054 0.386 RESID 166 (Y): N 111.090 111.090 121.300 -10.210 RESID 166 (Y): HA 4.800 4.800 4.818 -0.018 RESID 166 (Y): H 8.580 8.580 8.624 -0.044 RESID 168 (P): HA 4.580 4.580 4.567 0.013 RESID 169 (V): N 119.110 119.110 117.528 1.582 RESID 169 (V): HA 4.230 4.230 4.449 -0.219 RESID 169 (V): H 8.580 8.580 7.833 0.747 RESID 171 (Q): N 120.290 120.290 120.556 -0.266 RESID 171 (Q): HA 4.420 4.420 4.202 0.218 RESID 171 (Q): H 7.940 7.940 8.684 -0.744 RESID 174 (N): N 113.430 113.430 118.112 -4.682 RESID 175 (Q): N 119.880 119.880 119.407 0.473 RESID 175 (Q): H 8.620 8.620 8.815 -0.195 RESID 176 (N): N 117.320 117.320 116.361 0.959 RESID 176 (N): HA 4.210 4.210 4.554 -0.344 RESID 176 (N): H 8.410 8.410 8.582 -0.172 RESID 177 (N): N 118.520 118.520 116.844 1.676 RESID 177 (N): HA 4.560 4.560 4.682 -0.122 RESID 177 (N): H 8.580 8.580 7.799 0.781 RESID 179 (V): N 120.290 120.290 116.643 3.647 RESID 179 (V): HA 3.440 3.440 3.777 -0.337 RESID 179 (V): H 8.900 8.900 8.077 0.823 RESID 180 (H): N 116.690 116.690 119.229 -2.539 RESID 180 (H): HA 4.320 4.320 4.202 0.118 RESID 180 (H): H 8.380 8.380 8.104 0.276 RESID 181 (D): N 118.460 118.460 118.542 -0.082 RESID 181 (D): HA 4.550 4.550 4.541 0.009 RESID 181 (D): H 7.480 7.480 8.213 -0.733 RESID 182 (C): N 119.160 119.160 118.169 0.991 RESID 182 (C): HA 4.690 4.690 4.401 0.289 RESID 182 (C): H 8.070 8.070 7.441 0.629 RESID 183 (V): N 124.520 124.520 120.024 4.496 RESID 183 (V): HA 3.660 3.660 3.653 0.007 RESID 183 (V): H 9.200 9.200 7.712 1.488 RESID 184 (N): N 116.560 116.560 119.725 -3.165 RESID 184 (N): HA 4.300 4.300 4.430 -0.130 RESID 184 (N): H 7.650 7.650 7.924 -0.274 RESID 185 (I): N 117.930 117.930 118.565 -0.635 RESID 185 (I): HA 3.760 3.760 3.692 0.068 RESID 185 (I): H 8.600 8.600 8.211 0.389 RESID 186 (T): N 118.220 118.220 116.041 2.179 RESID 186 (T): HA 4.070 4.070 4.117 -0.047 RESID 186 (T): H 8.150 8.150 7.681 0.469 RESID 187 (V): N 120.970 120.970 122.664 -1.694 RESID 187 (V): HA 3.590 3.590 3.725 -0.135 RESID 187 (V): H 8.780 8.780 8.129 0.651 RESID 188 (K): N 121.550 121.550 119.252 2.298 RESID 188 (K): HA 4.040 4.040 4.023 0.017 RESID 188 (K): H 7.870 7.870 8.397 -0.527 RESID 189 (Q): N 117.000 117.000 117.751 -0.751 RESID 189 (Q): HA 4.040 4.040 4.012 0.028 RESID 189 (Q): H 8.520 8.520 8.215 0.305 RESID 190 (H): N 118.710 118.710 120.592 -1.882 RESID 190 (H): HA 4.580 4.580 4.365 0.215 RESID 190 (H): H 8.310 8.310 8.399 -0.089 RESID 191 (T): N 113.400 113.400 114.620 -1.220 RESID 191 (T): HA 4.080 4.080 3.622 0.458 RESID 191 (T): H 8.250 8.250 8.504 -0.254 RESID 192 (V): N 122.660 122.660 121.314 1.346 RESID 192 (V): HA 3.940 3.940 3.812 0.128 RESID 192 (V): H 8.060 8.060 7.550 0.510 RESID 193 (T): N 115.560 115.560 113.694 1.866 RESID 193 (T): HA 4.130 4.130 4.084 0.046 RESID 193 (T): H 8.190 8.190 8.330 -0.140 RESID 194 (T): N 115.140 115.140 116.788 -1.648 RESID 194 (T): HA 4.080 4.080 4.550 -0.470 RESID 194 (T): H 7.970 7.970 7.921 0.049 RESID 195 (T): N 117.160 117.160 118.224 -1.064 RESID 195 (T): HA 4.370 4.370 4.097 0.273 RESID 195 (T): H 8.170 8.170 7.591 0.579 RESID 196 (T): N 116.530 116.530 115.025 1.505 RESID 196 (T): HA 4.180 4.180 4.170 0.010 RESID 196 (T): H 7.940 7.940 8.333 -0.393 RESID 197 (K): N 120.250 120.250 119.409 0.841 RESID 197 (K): HA 4.360 4.360 4.488 -0.128 RESID 197 (K): H 7.620 7.620 7.481 0.139 RESID 198 (G): N 108.170 108.170 109.560 -1.390 RESID 198 (G): H 7.980 7.980 8.203 -0.223 RESID 199 (E): N 120.080 120.080 118.550 1.530 RESID 199 (E): HA 4.270 4.270 4.444 -0.174 RESID 199 (E): H 7.580 7.580 8.157 -0.577 RESID 200 (N): N 119.220 119.220 119.443 -0.223 RESID 200 (N): HA 4.700 4.700 4.728 -0.028 RESID 200 (N): H 8.460 8.460 8.258 0.202 RESID 201 (F): N 121.600 121.600 119.339 2.261 RESID 201 (F): HA 5.230 5.230 4.615 0.615 RESID 201 (F): H 8.620 8.620 8.330 0.290 RESID 202 (T): N 115.650 115.650 113.166 2.484 RESID 202 (T): HA 4.620 4.620 4.288 0.332 RESID 202 (T): H 9.630 9.630 7.839 1.791 RESID 203 (E): N 119.650 119.650 118.344 1.306 RESID 203 (E): HA 4.030 4.030 4.024 0.006 RESID 203 (E): H 9.090 9.090 8.772 0.318 RESID 204 (T): N 116.320 116.320 115.802 0.518 RESID 204 (T): HA 3.780 3.780 4.158 -0.378 RESID 204 (T): H 7.910 7.910 7.592 0.318 RESID 205 (D): N 119.310 119.310 121.664 -2.354 RESID 205 (D): HA 4.510 4.510 4.653 -0.143 RESID 205 (D): H 7.480 7.480 7.759 -0.279 RESID 206 (I): N 118.740 118.740 119.511 -0.771 RESID 206 (I): HA 3.410 3.410 3.830 -0.420 RESID 206 (I): H 8.060 8.060 7.596 0.464 RESID 207 (K): N 119.370 119.370 119.878 -0.508 RESID 207 (K): HA 4.030 4.030 4.044 -0.014 RESID 207 (K): H 7.770 7.770 7.576 0.194 RESID 208 (I): N 119.650 119.650 119.268 0.382 RESID 208 (I): HA 3.600 3.600 3.861 -0.261 RESID 208 (I): H 7.980 7.980 7.499 0.481 RESID 209 (M): N 119.140 119.140 120.719 -1.579 RESID 209 (M): HA 3.440 3.440 3.672 -0.232 RESID 209 (M): H 8.790 8.790 8.335 0.455 RESID 210 (E): N 117.300 117.300 118.880 -1.580 RESID 210 (E): HA 3.610 3.610 4.005 -0.395 RESID 210 (E): H 8.570 8.570 8.260 0.310 RESID 211 (R): N 117.920 117.920 119.012 -1.092 RESID 211 (R): HA 4.160 4.160 4.084 0.076 RESID 211 (R): H 7.190 7.190 7.485 -0.295 RESID 212 (V): N 120.210 120.210 116.531 3.679 RESID 212 (V): HA 3.470 3.470 3.643 -0.173 RESID 212 (V): H 8.290 8.290 8.037 0.253 RESID 213 (V): N 119.480 119.480 120.160 -0.680 RESID 213 (V): HA 3.630 3.630 3.841 -0.211 RESID 213 (V): H 9.100 9.100 8.146 0.954 RESID 214 (E): N 121.370 121.370 119.995 1.375 RESID 214 (E): HA 3.540 3.540 4.078 -0.538 RESID 214 (E): H 8.080 8.080 7.770 0.310 RESID 215 (Q): N 114.730 114.730 118.544 -3.814 RESID 215 (Q): HA 3.940 3.940 4.158 -0.218 RESID 215 (Q): H 7.100 7.100 7.655 -0.555 RESID 216 (M): N 119.520 119.520 116.871 2.649 RESID 216 (M): HA 4.110 4.110 4.288 -0.178 RESID 216 (M): H 7.940 7.940 7.731 0.209 RESID 217 (C): N 119.170 119.170 118.714 0.456 RESID 217 (C): HA 4.360 4.360 4.438 -0.078 RESID 217 (C): H 9.290 9.290 7.831 1.459 RESID 218 (I): N 123.870 123.870 120.326 3.544 RESID 218 (I): HA 3.490 3.490 3.925 -0.435 RESID 218 (I): H 8.310 8.310 8.057 0.253 RESID 219 (T): N 118.570 118.570 115.444 3.126 RESID 219 (T): HA 3.890 3.890 4.111 -0.221 RESID 219 (T): H 8.070 8.070 7.914 0.156 RESID 220 (Q): N 122.480 122.480 121.585 0.895 RESID 220 (Q): HA 3.620 3.620 4.165 -0.545 RESID 220 (Q): H 8.780 8.780 7.887 0.893 RESID 221 (Y): N 120.580 120.580 121.990 -1.410 RESID 221 (Y): HA 2.880 2.880 4.436 -1.556 RESID 221 (Y): H 8.600 8.600 7.762 0.838 RESID 222 (Q): N 119.960 119.960 118.165 1.795 RESID 222 (Q): HA 3.710 3.710 3.834 -0.124 RESID 222 (Q): H 8.210 8.210 7.904 0.306 RESID 223 (R): N 119.030 119.030 119.665 -0.635 RESID 223 (R): HA 3.950 3.950 3.961 -0.011 RESID 223 (R): H 8.030 8.030 7.757 0.273 RESID 224 (E): N 117.750 117.750 118.185 -0.435 RESID 224 (E): HA 4.010 4.010 3.939 0.071 RESID 224 (E): H 8.300 8.300 8.034 0.266 RESID 225 (S): N 115.030 115.030 116.148 -1.118 RESID 225 (S): HA 3.950 3.950 3.936 0.014 RESID 225 (S): H 8.310 8.310 8.142 0.168 RESID 226 (Q): N 120.360 120.360 120.738 -0.378 RESID 226 (Q): HA 4.130 4.130 3.843 0.287 RESID 226 (Q): H 7.620 7.620 7.581 0.039 RESID 227 (A): N 121.010 121.010 121.883 -0.873 RESID 227 (A): HA 4.140 4.140 4.103 0.037 RESID 227 (A): H 7.590 7.590 7.375 0.215 RESID 228 (Y): N 118.650 118.650 120.180 -1.530 RESID 228 (Y): HA 4.210 4.210 4.114 0.096 RESID 228 (Y): H 7.910 7.910 7.569 0.341 RESID 229 (Y): N 118.580 118.580 117.272 1.308 RESID 229 (Y): HA 4.340 4.340 3.742 0.598 RESID 229 (Y): H 7.860 7.860 9.080 -1.220 RESID 230 (Q): N 119.830 119.830 116.165 3.665 RESID 230 (Q): HA 4.210 4.210 4.069 0.141 RESID 230 (Q): H 7.910 7.910 7.691 0.219 RESID 231 (R): N 120.880 120.880 117.620 3.260 RESID 231 (R): HA 4.240 4.240 4.226 0.014 RESID 231 (R): H 7.970 7.970 7.639 0.331 RESID 232 (G): N 109.490 109.490 107.137 2.353 RESID 232 (G): H 8.240 8.240 7.742 0.498 RESID 233 (A): N 124.110 124.110 123.422 0.688 RESID 233 (A): HA 4.340 4.340 4.261 0.079 RESID 233 (A): H 8.070 8.070 7.620 0.450 N HA C CA CB H RESID 94 (L): -0.362 -0.316 ----- ----- ----- 0.005 RESID 95 (V): 1.103 -0.034 ----- ----- ----- -0.161 RESID 96 (P): ----- -0.158 ----- ----- ----- ----- RESID 97 (R): 3.232 0.154 ----- ----- ----- -0.204 RESID 98 (G): 0.502 ----- ----- ----- ----- 0.350 RESID 99 (S): -4.480 0.176 ----- ----- ----- -0.504 RESID 100 (H): -1.854 0.487 ----- ----- ----- 0.266 RESID 101 (M): 4.048 0.180 ----- ----- ----- 0.314 RESID 102 (S): 2.292 0.125 ----- ----- ----- 0.460 RESID 103 (N): 4.854 0.500 ----- ----- ----- 0.438 RESID 104 (K): 4.197 0.292 ----- ----- ----- 0.215 RESID 105 (P): ----- 0.084 ----- ----- ----- ----- RESID 106 (S): 0.362 -0.103 ----- ----- ----- 0.454 RESID 107 (K): 1.722 0.170 ----- ----- ----- 0.122 RESID 108 (P): ----- -0.064 ----- ----- ----- ----- RESID 109 (K): -0.577 -0.285 ----- ----- ----- 0.153 RESID 110 (T): -0.956 -0.219 ----- ----- ----- -0.032 RESID 111 (N): -4.444 -0.014 ----- ----- ----- -0.378 RESID 112 (M): 0.524 0.286 ----- ----- ----- 0.473 RESID 113 (K): 4.223 0.249 ----- ----- ----- 0.562 RESID 114 (H): 4.751 0.052 ----- ----- ----- 0.675 RESID 115 (V): 2.994 0.194 ----- ----- ----- 0.333 RESID 116 (A): 0.077 -0.756 ----- ----- ----- -0.292 RESID 117 (G): 0.854 ----- ----- ----- ----- -0.964 RESID 118 (A): 2.113 -1.058 ----- ----- ----- -2.150 RESID 119 (A): 2.071 -0.188 ----- ----- ----- 0.020 RESID 120 (A): 1.136 -0.421 ----- ----- ----- -0.115 RESID 121 (A): 0.535 -0.227 ----- ----- ----- -0.128 RESID 122 (G): 0.750 ----- ----- ----- ----- -0.205 RESID 123 (A): -2.102 0.145 ----- ----- ----- -0.336 RESID 124 (V): 0.197 0.389 ----- ----- ----- 0.306 RESID 125 (V): 5.517 0.255 ----- ----- ----- 0.398 RESID 126 (G): 5.892 ----- ----- ----- ----- 0.215 RESID 127 (G): -0.739 ----- ----- ----- ----- 0.505 RESID 128 (L): -0.496 -0.180 ----- ----- ----- 0.879 RESID 129 (G): 1.154 ----- ----- ----- ----- 0.488 RESID 130 (G): -0.948 ----- ----- ----- ----- 0.303 RESID 131 (Y): -1.253 -0.204 ----- ----- ----- -0.004 RESID 132 (M): 1.167 -0.365 ----- ----- ----- 0.098 RESID 133 (L): 1.528 0.070 ----- ----- ----- 0.390 RESID 134 (G): 7.821 ----- ----- ----- ----- 1.482 RESID 135 (S): -7.271 0.105 ----- ----- ----- -0.247 RESID 136 (V): -4.811 -0.162 ----- ----- ----- -0.075 RESID 137 (M): 8.390 0.712 ----- ----- ----- 0.425 RESID 138 (S): 2.238 -0.183 ----- ----- ----- 0.527 RESID 139 (R): 3.555 -0.089 ----- ----- ----- 0.130 RESID 140 (P): ----- -0.420 ----- ----- ----- ----- RESID 141 (L): 0.104 0.154 ----- ----- ----- 0.363 RESID 142 (I): 4.837 0.214 ----- ----- ----- -0.602 RESID 143 (H): 5.206 0.693 ----- ----- ----- 0.183 RESID 144 (F): 5.175 -0.034 ----- ----- ----- 1.707 RESID 145 (G): 3.582 ----- ----- ----- ----- 0.814 RESID 146 (N): -4.073 -0.202 ----- ----- ----- -0.673 RESID 147 (D): 2.560 -0.181 ----- ----- ----- 0.110 RESID 148 (Y): -1.090 -0.174 ----- ----- ----- 0.154 RESID 149 (E): 1.784 0.495 ----- ----- ----- -0.154 RESID 150 (D): -1.334 0.039 ----- ----- ----- 0.350 RESID 151 (R): -0.107 -0.085 ----- ----- ----- 0.333 RESID 152 (Y): 1.878 -0.386 ----- ----- ----- 0.002 RESID 153 (Y): -1.825 0.113 ----- ----- ----- 1.104 RESID 154 (R): -1.682 0.095 ----- ----- ----- -0.094 RESID 155 (E): -1.894 -0.075 ----- ----- ----- 0.227 RESID 156 (N): -2.525 0.194 ----- ----- ----- -0.125 RESID 157 (M): 0.061 -0.486 ----- ----- ----- 0.373 RESID 158 (Y): -0.382 -0.187 ----- ----- ----- -0.081 RESID 159 (R): -0.376 0.395 ----- ----- ----- 0.300 RESID 160 (Y): 7.162 0.166 ----- ----- ----- 0.602 RESID 161 (P): ----- -0.068 ----- ----- ----- ----- RESID 162 (N): -2.015 -0.099 ----- ----- ----- -0.001 RESID 163 (Q): -4.122 0.037 ----- ----- ----- -0.143 RESID 164 (V): -7.093 0.710 ----- ----- ----- 0.476 RESID 165 (Y): -5.069 1.115 ----- ----- ----- 0.386 RESID 166 (Y): -10.210 -0.018 ----- ----- ----- -0.044 RESID 168 (P): ----- 0.013 ----- ----- ----- ----- RESID 169 (V): 1.582 -0.219 ----- ----- ----- 0.747 RESID 171 (Q): -0.266 0.218 ----- ----- ----- -0.744 RESID 174 (N): -4.682 ----- ----- ----- ----- ----- RESID 175 (Q): 0.473 ----- ----- ----- ----- -0.195 RESID 176 (N): 0.959 -0.344 ----- ----- ----- -0.172 RESID 177 (N): 1.676 -0.122 ----- ----- ----- 0.781 RESID 179 (V): 3.647 -0.337 ----- ----- ----- 0.823 RESID 180 (H): -2.539 0.118 ----- ----- ----- 0.276 RESID 181 (D): -0.082 0.009 ----- ----- ----- -0.733 RESID 182 (C): 0.991 0.289 ----- ----- ----- 0.629 RESID 183 (V): 4.496 0.007 ----- ----- ----- 1.488 RESID 184 (N): -3.165 -0.130 ----- ----- ----- -0.274 RESID 185 (I): -0.635 0.068 ----- ----- ----- 0.389 RESID 186 (T): 2.179 -0.047 ----- ----- ----- 0.469 RESID 187 (V): -1.694 -0.135 ----- ----- ----- 0.651 RESID 188 (K): 2.298 0.017 ----- ----- ----- -0.527 RESID 189 (Q): -0.751 0.028 ----- ----- ----- 0.305 RESID 190 (H): -1.882 0.215 ----- ----- ----- -0.089 RESID 191 (T): -1.220 0.458 ----- ----- ----- -0.254 RESID 192 (V): 1.346 0.128 ----- ----- ----- 0.510 RESID 193 (T): 1.866 0.046 ----- ----- ----- -0.140 RESID 194 (T): -1.648 -0.470 ----- ----- ----- 0.049 RESID 195 (T): -1.064 0.273 ----- ----- ----- 0.579 RESID 196 (T): 1.505 0.010 ----- ----- ----- -0.393 RESID 197 (K): 0.841 -0.128 ----- ----- ----- 0.139 RESID 198 (G): -1.390 ----- ----- ----- ----- -0.223 RESID 199 (E): 1.530 -0.174 ----- ----- ----- -0.577 RESID 200 (N): -0.223 -0.028 ----- ----- ----- 0.202 RESID 201 (F): 2.261 0.615 ----- ----- ----- 0.290 RESID 202 (T): 2.484 0.332 ----- ----- ----- 1.791 RESID 203 (E): 1.306 0.006 ----- ----- ----- 0.318 RESID 204 (T): 0.518 -0.378 ----- ----- ----- 0.318 RESID 205 (D): -2.354 -0.143 ----- ----- ----- -0.279 RESID 206 (I): -0.771 -0.420 ----- ----- ----- 0.464 RESID 207 (K): -0.508 -0.014 ----- ----- ----- 0.194 RESID 208 (I): 0.382 -0.261 ----- ----- ----- 0.481 RESID 209 (M): -1.579 -0.232 ----- ----- ----- 0.455 RESID 210 (E): -1.580 -0.395 ----- ----- ----- 0.310 RESID 211 (R): -1.092 0.076 ----- ----- ----- -0.295 RESID 212 (V): 3.679 -0.173 ----- ----- ----- 0.253 RESID 213 (V): -0.680 -0.211 ----- ----- ----- 0.954 RESID 214 (E): 1.375 -0.538 ----- ----- ----- 0.310 RESID 215 (Q): -3.814 -0.218 ----- ----- ----- -0.555 RESID 216 (M): 2.649 -0.178 ----- ----- ----- 0.209 RESID 217 (C): 0.456 -0.078 ----- ----- ----- 1.459 RESID 218 (I): 3.544 -0.435 ----- ----- ----- 0.253 RESID 219 (T): 3.126 -0.221 ----- ----- ----- 0.156 RESID 220 (Q): 0.895 -0.545 ----- ----- ----- 0.893 RESID 221 (Y): -1.410 -1.556 ----- ----- ----- 0.838 RESID 222 (Q): 1.795 -0.124 ----- ----- ----- 0.306 RESID 223 (R): -0.635 -0.011 ----- ----- ----- 0.273 RESID 224 (E): -0.435 0.071 ----- ----- ----- 0.266 RESID 225 (S): -1.118 0.014 ----- ----- ----- 0.168 RESID 226 (Q): -0.378 0.287 ----- ----- ----- 0.039 RESID 227 (A): -0.873 0.037 ----- ----- ----- 0.215 RESID 228 (Y): -1.530 0.096 ----- ----- ----- 0.341 RESID 229 (Y): 1.308 0.598 ----- ----- ----- -1.220 RESID 230 (Q): 3.665 0.141 ----- ----- ----- 0.219 RESID 231 (R): 3.260 0.014 ----- ----- ----- 0.331 RESID 232 (G): 2.353 ----- ----- ----- ----- 0.498 RESID 233 (A): 0.688 0.079 ----- ----- ----- 0.450 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 130 Average Difference: -0.448 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 146 Average Difference: 0.010 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 129 Average Difference: -0.199 +/- 0.527 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 112.244 -1.654 RESID 93 (G): H 8.400 8.400 8.259 0.141 RESID 94 (L): N 121.810 121.810 124.968 -3.158 RESID 94 (L): HA 4.340 4.340 4.723 -0.383 RESID 94 (L): H 8.090 8.090 8.268 -0.178 RESID 95 (V): N 123.560 123.560 125.382 -1.822 RESID 95 (V): HA 4.360 4.360 4.575 -0.215 RESID 95 (V): H 8.190 8.190 8.024 0.166 RESID 96 (P): HA 4.380 4.380 4.588 -0.208 RESID 97 (R): N 122.050 122.050 123.690 -1.640 RESID 97 (R): HA 4.300 4.300 4.512 -0.212 RESID 97 (R): H 8.480 8.480 8.748 -0.268 RESID 98 (G): N 110.210 110.210 104.788 5.422 RESID 98 (G): H 8.460 8.460 7.340 1.120 RESID 99 (S): N 115.420 115.420 114.735 0.685 RESID 99 (S): HA 4.410 4.410 4.222 0.188 RESID 99 (S): H 8.210 8.210 8.366 -0.156 RESID 100 (H): N 120.680 120.680 118.775 1.905 RESID 100 (H): HA 4.690 4.690 4.252 0.438 RESID 100 (H): H 8.590 8.590 8.050 0.540 RESID 101 (M): N 121.820 121.820 116.784 5.036 RESID 101 (M): HA 4.460 4.460 4.402 0.058 RESID 101 (M): H 8.360 8.360 7.742 0.618 RESID 102 (S): N 117.190 117.190 114.561 2.629 RESID 102 (S): HA 4.440 4.440 4.272 0.168 RESID 102 (S): H 8.400 8.400 7.815 0.585 RESID 103 (N): N 121.040 121.040 115.712 5.328 RESID 103 (N): HA 4.710 4.710 4.399 0.311 RESID 103 (N): H 8.460 8.460 8.007 0.453 RESID 104 (K): N 122.780 122.780 121.102 1.678 RESID 104 (K): HA 4.580 4.580 4.294 0.286 RESID 104 (K): H 8.260 8.260 7.828 0.432 RESID 105 (P): HA 4.440 4.440 4.510 -0.070 RESID 106 (S): N 117.000 117.000 116.228 0.772 RESID 106 (S): HA 4.420 4.420 4.567 -0.147 RESID 106 (S): H 8.460 8.460 8.117 0.343 RESID 107 (K): N 124.200 124.200 119.458 4.742 RESID 107 (K): HA 4.600 4.600 4.389 0.211 RESID 107 (K): H 8.340 8.340 8.400 -0.060 RESID 108 (P): HA 4.410 4.410 4.308 0.102 RESID 109 (K): N 122.080 122.080 117.095 4.985 RESID 109 (K): HA 4.330 4.330 4.173 0.157 RESID 109 (K): H 8.520 8.520 8.459 0.061 RESID 110 (T): N 115.310 115.310 108.332 6.978 RESID 110 (T): HA 4.320 4.320 4.473 -0.153 RESID 110 (T): H 8.140 8.140 7.870 0.270 RESID 111 (N): N 121.370 121.370 119.247 2.123 RESID 111 (N): HA 4.710 4.710 4.768 -0.058 RESID 111 (N): H 8.540 8.540 8.361 0.179 RESID 112 (M): N 121.230 121.230 118.402 2.828 RESID 112 (M): HA 4.430 4.430 4.218 0.212 RESID 112 (M): H 8.350 8.350 8.213 0.137 RESID 113 (K): N 122.470 122.470 117.330 5.140 RESID 113 (K): HA 4.240 4.240 4.133 0.107 RESID 113 (K): H 8.300 8.300 8.427 -0.127 RESID 114 (H): N 120.610 120.610 118.312 2.298 RESID 114 (H): HA 4.680 4.680 4.646 0.034 RESID 114 (H): H 8.500 8.500 7.657 0.843 RESID 115 (V): N 122.720 122.720 119.947 2.773 RESID 115 (V): HA 4.090 4.090 4.077 0.013 RESID 115 (V): H 8.180 8.180 7.158 1.022 RESID 116 (A): N 128.260 128.260 127.707 0.553 RESID 116 (A): HA 4.290 4.290 4.585 -0.295 RESID 116 (A): H 8.460 8.460 8.039 0.421 RESID 117 (G): N 108.680 108.680 106.952 1.728 RESID 117 (G): H 8.370 8.370 8.177 0.193 RESID 118 (A): N 123.850 123.850 124.747 -0.897 RESID 118 (A): HA 4.280 4.280 4.804 -0.524 RESID 118 (A): H 8.150 8.150 8.354 -0.204 RESID 119 (A): N 123.270 123.270 124.067 -0.797 RESID 119 (A): HA 4.260 4.260 4.716 -0.456 RESID 119 (A): H 8.290 8.290 8.509 -0.219 RESID 120 (A): N 123.360 123.360 124.739 -1.379 RESID 120 (A): HA 4.260 4.260 4.545 -0.285 RESID 120 (A): H 8.210 8.210 8.506 -0.296 RESID 121 (A): N 123.300 123.300 121.978 1.322 RESID 121 (A): HA 4.280 4.280 4.665 -0.385 RESID 121 (A): H 8.230 8.230 8.227 0.003 RESID 122 (G): N 107.910 107.910 110.718 -2.808 RESID 122 (G): H 8.270 8.270 8.681 -0.411 RESID 123 (A): N 123.520 123.520 123.427 0.093 RESID 123 (A): HA 4.340 4.340 4.024 0.316 RESID 123 (A): H 8.060 8.060 8.319 -0.259 RESID 124 (V): N 119.560 119.560 119.539 0.021 RESID 124 (V): HA 4.110 4.110 3.662 0.448 RESID 124 (V): H 8.120 8.120 8.169 -0.049 RESID 125 (V): N 124.580 124.580 118.919 5.661 RESID 125 (V): HA 4.070 4.070 3.886 0.184 RESID 125 (V): H 8.260 8.260 8.050 0.210 RESID 126 (G): N 113.250 113.250 108.894 4.356 RESID 126 (G): H 8.550 8.550 8.064 0.486 RESID 127 (G): N 108.350 108.350 108.327 0.023 RESID 127 (G): H 8.260 8.260 8.210 0.050 RESID 128 (L): N 121.710 121.710 121.046 0.664 RESID 128 (L): HA 4.340 4.340 3.942 0.398 RESID 128 (L): H 8.190 8.190 8.121 0.069 RESID 129 (G): N 109.720 109.720 107.841 1.879 RESID 129 (G): H 8.520 8.520 8.148 0.372 RESID 130 (G): N 109.150 109.150 109.715 -0.565 RESID 130 (G): H 8.360 8.360 8.077 0.283 RESID 131 (Y): N 117.850 117.850 118.604 -0.754 RESID 131 (Y): HA 4.420 4.420 4.662 -0.242 RESID 131 (Y): H 7.800 7.800 7.915 -0.115 RESID 132 (M): N 121.240 121.240 124.343 -3.103 RESID 132 (M): HA 4.500 4.500 4.660 -0.161 RESID 132 (M): H 9.100 9.100 9.019 0.081 RESID 133 (L): N 121.250 121.250 120.756 0.494 RESID 133 (L): HA 4.510 4.510 4.421 0.089 RESID 133 (L): H 8.060 8.060 7.767 0.293 RESID 134 (G): N 114.950 114.950 111.320 3.630 RESID 134 (G): H 9.380 9.380 8.815 0.565 RESID 135 (S): N 113.120 113.120 115.094 -1.974 RESID 135 (S): HA 4.430 4.430 4.657 -0.227 RESID 135 (S): H 8.290 8.290 8.378 -0.088 RESID 136 (V): N 121.990 121.990 126.254 -4.264 RESID 136 (V): HA 4.020 4.020 4.398 -0.378 RESID 136 (V): H 8.460 8.460 8.412 0.048 RESID 137 (M): N 126.190 126.190 123.736 2.454 RESID 137 (M): HA 4.760 4.760 4.592 0.168 RESID 137 (M): H 8.850 8.850 8.409 0.441 RESID 138 (S): N 116.250 116.250 112.727 3.523 RESID 138 (S): HA 4.310 4.310 4.691 -0.381 RESID 138 (S): H 8.400 8.400 7.912 0.488 RESID 139 (R): N 126.250 126.250 122.720 3.530 RESID 139 (R): HA 4.380 4.380 4.434 -0.054 RESID 139 (R): H 8.620 8.620 7.811 0.809 RESID 140 (P): HA 4.360 4.360 4.509 -0.149 RESID 141 (L): N 125.260 125.260 124.942 0.318 RESID 141 (L): HA 4.560 4.560 4.315 0.245 RESID 141 (L): H 8.690 8.690 8.134 0.556 RESID 142 (I): N 122.170 122.170 115.856 6.314 RESID 142 (I): HA 3.920 3.920 4.150 -0.230 RESID 142 (I): H 6.950 6.950 7.821 -0.871 RESID 143 (H): N 121.910 121.910 118.438 3.472 RESID 143 (H): HA 4.920 4.920 4.217 0.703 RESID 143 (H): H 8.310 8.310 8.326 -0.016 RESID 144 (F): N 125.270 125.270 119.526 5.744 RESID 144 (F): HA 4.210 4.210 4.224 -0.014 RESID 144 (F): H 10.300 10.300 8.397 1.903 RESID 145 (G): N 108.720 108.720 105.559 3.161 RESID 145 (G): H 9.020 9.020 7.986 1.034 RESID 146 (N): N 114.380 114.380 119.484 -5.104 RESID 146 (N): HA 4.850 4.850 4.975 -0.125 RESID 146 (N): H 7.260 7.260 7.915 -0.655 RESID 147 (D): N 123.380 123.380 120.536 2.844 RESID 147 (D): HA 4.420 4.420 4.623 -0.203 RESID 147 (D): H 8.960 8.960 8.836 0.123 RESID 148 (Y): N 120.140 120.140 120.873 -0.733 RESID 148 (Y): HA 4.200 4.200 4.264 -0.064 RESID 148 (Y): H 8.370 8.370 8.417 -0.047 RESID 149 (E): N 119.660 119.660 117.906 1.754 RESID 149 (E): HA 3.520 3.520 2.945 0.575 RESID 149 (E): H 8.320 8.320 8.427 -0.107 RESID 150 (D): N 118.310 118.310 119.552 -1.242 RESID 150 (D): HA 4.670 4.670 4.746 -0.076 RESID 150 (D): H 7.970 7.970 7.639 0.331 RESID 151 (R): N 120.130 120.130 119.969 0.161 RESID 151 (R): HA 3.990 3.990 4.132 -0.142 RESID 151 (R): H 8.080 8.080 8.191 -0.111 RESID 152 (Y): N 121.200 121.200 119.307 1.893 RESID 152 (Y): HA 3.830 3.830 4.299 -0.469 RESID 152 (Y): H 8.460 8.460 8.544 -0.084 RESID 153 (Y): N 119.240 119.240 120.674 -1.434 RESID 153 (Y): HA 4.280 4.280 4.296 -0.016 RESID 153 (Y): H 8.830 8.830 8.275 0.555 RESID 154 (R): N 116.810 116.810 118.177 -1.367 RESID 154 (R): HA 3.670 3.670 3.704 -0.034 RESID 154 (R): H 7.620 7.620 7.856 -0.236 RESID 155 (E): N 115.700 115.700 118.291 -2.591 RESID 155 (E): HA 4.080 4.080 4.142 -0.062 RESID 155 (E): H 7.980 7.980 7.860 0.120 RESID 156 (N): N 115.130 115.130 116.374 -1.244 RESID 156 (N): HA 4.590 4.590 4.426 0.164 RESID 156 (N): H 7.560 7.560 7.944 -0.384 RESID 157 (M): N 120.070 120.070 120.013 0.057 RESID 157 (M): HA 3.650 3.650 4.080 -0.430 RESID 157 (M): H 7.570 7.570 7.228 0.342 RESID 158 (Y): N 114.540 114.540 115.279 -0.739 RESID 158 (Y): HA 4.200 4.200 4.340 -0.140 RESID 158 (Y): H 7.560 7.560 7.768 -0.208 RESID 159 (R): N 118.870 118.870 116.393 2.477 RESID 159 (R): HA 4.060 4.060 3.609 0.451 RESID 159 (R): H 7.550 7.550 7.608 -0.058 RESID 160 (Y): N 120.320 120.320 111.021 9.299 RESID 160 (Y): HA 4.950 4.950 4.703 0.247 RESID 160 (Y): H 7.450 7.450 6.722 0.728 RESID 161 (P): HA 4.400 4.400 4.591 -0.191 RESID 162 (N): N 115.510 115.510 115.648 -0.138 RESID 162 (N): HA 4.640 4.640 4.759 -0.119 RESID 162 (N): H 8.540 8.540 8.446 0.094 RESID 163 (Q): N 112.990 112.990 118.983 -5.993 RESID 163 (Q): HA 4.510 4.510 4.623 -0.113 RESID 163 (Q): H 7.300 7.300 7.722 -0.422 RESID 164 (V): N 112.650 112.650 123.822 -11.172 RESID 164 (V): HA 4.910 4.910 3.907 1.003 RESID 164 (V): H 8.590 8.590 8.401 0.189 RESID 165 (Y): N 121.200 121.200 127.098 -5.898 RESID 165 (Y): HA 5.560 5.560 4.208 1.352 RESID 165 (Y): H 8.440 8.440 7.897 0.543 RESID 166 (Y): N 111.090 111.090 120.383 -9.293 RESID 166 (Y): HA 4.800 4.800 4.670 0.130 RESID 166 (Y): H 8.580 8.580 8.391 0.189 RESID 168 (P): HA 4.580 4.580 4.364 0.216 RESID 169 (V): N 119.110 119.110 121.134 -2.024 RESID 169 (V): HA 4.230 4.230 4.380 -0.150 RESID 169 (V): H 8.580 8.580 8.347 0.233 RESID 171 (Q): N 120.290 120.290 117.526 2.764 RESID 171 (Q): HA 4.420 4.420 3.915 0.505 RESID 171 (Q): H 7.940 7.940 8.838 -0.898 RESID 174 (N): N 113.430 113.430 118.875 -5.445 RESID 175 (Q): N 119.880 119.880 124.156 -4.276 RESID 175 (Q): H 8.620 8.620 8.738 -0.118 RESID 176 (N): N 117.320 117.320 117.710 -0.390 RESID 176 (N): HA 4.210 4.210 4.416 -0.206 RESID 176 (N): H 8.410 8.410 8.740 -0.330 RESID 177 (N): N 118.520 118.520 118.056 0.464 RESID 177 (N): HA 4.560 4.560 4.654 -0.094 RESID 177 (N): H 8.580 8.580 7.849 0.731 RESID 179 (V): N 120.290 120.290 116.986 3.304 RESID 179 (V): HA 3.440 3.440 3.722 -0.282 RESID 179 (V): H 8.900 8.900 8.870 0.030 RESID 180 (H): N 116.690 116.690 120.046 -3.356 RESID 180 (H): HA 4.320 4.320 4.155 0.165 RESID 180 (H): H 8.380 8.380 8.133 0.247 RESID 181 (D): N 118.460 118.460 118.585 -0.125 RESID 181 (D): HA 4.550 4.550 4.450 0.100 RESID 181 (D): H 7.480 7.480 8.139 -0.659 RESID 182 (C): N 119.160 119.160 118.978 0.182 RESID 182 (C): HA 4.690 4.690 4.248 0.442 RESID 182 (C): H 8.070 8.070 7.527 0.543 RESID 183 (V): N 124.520 124.520 119.880 4.640 RESID 183 (V): HA 3.660 3.660 3.654 0.006 RESID 183 (V): H 9.200 9.200 7.674 1.526 RESID 184 (N): N 116.560 116.560 119.103 -2.543 RESID 184 (N): HA 4.300 4.300 4.331 -0.031 RESID 184 (N): H 7.650 7.650 7.949 -0.299 RESID 185 (I): N 117.930 117.930 117.502 0.428 RESID 185 (I): HA 3.760 3.760 3.772 -0.012 RESID 185 (I): H 8.600 8.600 8.337 0.263 RESID 186 (T): N 118.220 118.220 116.022 2.198 RESID 186 (T): HA 4.070 4.070 4.066 0.004 RESID 186 (T): H 8.150 8.150 7.595 0.555 RESID 187 (V): N 120.970 120.970 122.207 -1.237 RESID 187 (V): HA 3.590 3.590 3.605 -0.015 RESID 187 (V): H 8.780 8.780 8.201 0.579 RESID 188 (K): N 121.550 121.550 118.411 3.139 RESID 188 (K): HA 4.040 4.040 4.019 0.021 RESID 188 (K): H 7.870 7.870 8.234 -0.364 RESID 189 (Q): N 117.000 117.000 117.725 -0.725 RESID 189 (Q): HA 4.040 4.040 4.051 -0.011 RESID 189 (Q): H 8.520 8.520 8.050 0.470 RESID 190 (H): N 118.710 118.710 121.837 -3.127 RESID 190 (H): HA 4.580 4.580 4.333 0.247 RESID 190 (H): H 8.310 8.310 8.154 0.156 RESID 191 (T): N 113.400 113.400 113.469 -0.069 RESID 191 (T): HA 4.080 4.080 4.089 -0.009 RESID 191 (T): H 8.250 8.250 8.050 0.200 RESID 192 (V): N 122.660 122.660 121.184 1.476 RESID 192 (V): HA 3.940 3.940 3.688 0.252 RESID 192 (V): H 8.060 8.060 7.488 0.572 RESID 193 (T): N 115.560 115.560 115.925 -0.365 RESID 193 (T): HA 4.130 4.130 4.055 0.075 RESID 193 (T): H 8.190 8.190 7.912 0.278 RESID 194 (T): N 115.140 115.140 118.357 -3.217 RESID 194 (T): HA 4.080 4.080 4.003 0.077 RESID 194 (T): H 7.970 7.970 8.328 -0.358 RESID 195 (T): N 117.160 117.160 116.133 1.027 RESID 195 (T): HA 4.370 4.370 4.072 0.298 RESID 195 (T): H 8.170 8.170 7.521 0.649 RESID 196 (T): N 116.530 116.530 113.928 2.602 RESID 196 (T): HA 4.180 4.180 4.260 -0.080 RESID 196 (T): H 7.940 7.940 7.589 0.351 RESID 197 (K): N 120.250 120.250 119.731 0.519 RESID 197 (K): HA 4.360 4.360 4.316 0.044 RESID 197 (K): H 7.620 7.620 7.436 0.184 RESID 198 (G): N 108.170 108.170 104.556 3.614 RESID 198 (G): H 7.980 7.980 8.123 -0.143 RESID 199 (E): N 120.080 120.080 117.272 2.808 RESID 199 (E): HA 4.270 4.270 3.887 0.383 RESID 199 (E): H 7.580 7.580 8.404 -0.824 RESID 200 (N): N 119.220 119.220 115.677 3.543 RESID 200 (N): HA 4.700 4.700 4.619 0.081 RESID 200 (N): H 8.460 8.460 8.105 0.355 RESID 201 (F): N 121.600 121.600 118.543 3.057 RESID 201 (F): HA 5.230 5.230 5.019 0.211 RESID 201 (F): H 8.620 8.620 7.386 1.234 RESID 202 (T): N 115.650 115.650 111.653 3.997 RESID 202 (T): HA 4.620 4.620 4.439 0.181 RESID 202 (T): H 9.630 9.630 8.348 1.282 RESID 203 (E): N 119.650 119.650 120.063 -0.413 RESID 203 (E): HA 4.030 4.030 4.116 -0.086 RESID 203 (E): H 9.090 9.090 8.826 0.264 RESID 204 (T): N 116.320 116.320 115.242 1.078 RESID 204 (T): HA 3.780 3.780 4.114 -0.334 RESID 204 (T): H 7.910 7.910 8.131 -0.221 RESID 205 (D): N 119.310 119.310 121.813 -2.503 RESID 205 (D): HA 4.510 4.510 4.542 -0.032 RESID 205 (D): H 7.480 7.480 7.735 -0.255 RESID 206 (I): N 118.740 118.740 119.831 -1.091 RESID 206 (I): HA 3.410 3.410 3.359 0.051 RESID 206 (I): H 8.060 8.060 7.411 0.649 RESID 207 (K): N 119.370 119.370 119.671 -0.301 RESID 207 (K): HA 4.030 4.030 3.919 0.111 RESID 207 (K): H 7.770 7.770 7.625 0.145 RESID 208 (I): N 119.650 119.650 119.520 0.130 RESID 208 (I): HA 3.600 3.600 3.842 -0.242 RESID 208 (I): H 7.980 7.980 7.584 0.396 RESID 209 (M): N 119.140 119.140 119.417 -0.277 RESID 209 (M): HA 3.440 3.440 3.726 -0.286 RESID 209 (M): H 8.790 8.790 8.349 0.441 RESID 210 (E): N 117.300 117.300 119.446 -2.146 RESID 210 (E): HA 3.610 3.610 3.955 -0.345 RESID 210 (E): H 8.570 8.570 8.441 0.129 RESID 211 (R): N 117.920 117.920 118.847 -0.927 RESID 211 (R): HA 4.160 4.160 4.145 0.015 RESID 211 (R): H 7.190 7.190 7.390 -0.200 RESID 212 (V): N 120.210 120.210 116.796 3.414 RESID 212 (V): HA 3.470 3.470 3.608 -0.138 RESID 212 (V): H 8.290 8.290 7.824 0.466 RESID 213 (V): N 119.480 119.480 118.753 0.727 RESID 213 (V): HA 3.630 3.630 3.784 -0.154 RESID 213 (V): H 9.100 9.100 7.603 1.497 RESID 214 (E): N 121.370 121.370 119.320 2.050 RESID 214 (E): HA 3.540 3.540 4.157 -0.617 RESID 214 (E): H 8.080 8.080 7.528 0.552 RESID 215 (Q): N 114.730 114.730 118.200 -3.470 RESID 215 (Q): HA 3.940 3.940 4.158 -0.218 RESID 215 (Q): H 7.100 7.100 8.342 -1.242 RESID 216 (M): N 119.520 119.520 119.105 0.415 RESID 216 (M): HA 4.110 4.110 4.205 -0.095 RESID 216 (M): H 7.940 7.940 7.954 -0.014 RESID 217 (C): N 119.170 119.170 117.515 1.655 RESID 217 (C): HA 4.360 4.360 4.349 0.011 RESID 217 (C): H 9.290 9.290 7.846 1.444 RESID 218 (I): N 123.870 123.870 120.146 3.724 RESID 218 (I): HA 3.490 3.490 4.007 -0.517 RESID 218 (I): H 8.310 8.310 7.959 0.351 RESID 219 (T): N 118.570 118.570 115.172 3.398 RESID 219 (T): HA 3.890 3.890 4.132 -0.242 RESID 219 (T): H 8.070 8.070 7.864 0.206 RESID 220 (Q): N 122.480 122.480 121.351 1.129 RESID 220 (Q): HA 3.620 3.620 4.212 -0.592 RESID 220 (Q): H 8.780 8.780 7.871 0.909 RESID 221 (Y): N 120.580 120.580 121.318 -0.738 RESID 221 (Y): HA 2.880 2.880 4.275 -1.395 RESID 221 (Y): H 8.600 8.600 7.732 0.868 RESID 222 (Q): N 119.960 119.960 117.610 2.350 RESID 222 (Q): HA 3.710 3.710 3.718 -0.008 RESID 222 (Q): H 8.210 8.210 7.864 0.346 RESID 223 (R): N 119.030 119.030 120.612 -1.582 RESID 223 (R): HA 3.950 3.950 3.869 0.081 RESID 223 (R): H 8.030 8.030 8.026 0.004 RESID 224 (E): N 117.750 117.750 117.788 -0.038 RESID 224 (E): HA 4.010 4.010 4.032 -0.022 RESID 224 (E): H 8.300 8.300 7.734 0.566 RESID 225 (S): N 115.030 115.030 116.422 -1.392 RESID 225 (S): HA 3.950 3.950 3.668 0.282 RESID 225 (S): H 8.310 8.310 7.902 0.408 RESID 226 (Q): N 120.360 120.360 121.334 -0.974 RESID 226 (Q): HA 4.130 4.130 4.118 0.012 RESID 226 (Q): H 7.620 7.620 8.213 -0.593 RESID 227 (A): N 121.010 121.010 120.983 0.027 RESID 227 (A): HA 4.140 4.140 4.073 0.067 RESID 227 (A): H 7.590 7.590 7.704 -0.114 RESID 228 (Y): N 118.650 118.650 119.573 -0.923 RESID 228 (Y): HA 4.210 4.210 4.214 -0.004 RESID 228 (Y): H 7.910 7.910 7.539 0.371 RESID 229 (Y): N 118.580 118.580 118.868 -0.288 RESID 229 (Y): HA 4.340 4.340 3.931 0.409 RESID 229 (Y): H 7.860 7.860 8.321 -0.461 RESID 230 (Q): N 119.830 119.830 116.415 3.415 RESID 230 (Q): HA 4.210 4.210 4.046 0.164 RESID 230 (Q): H 7.910 7.910 8.157 -0.247 RESID 231 (R): N 120.880 120.880 118.821 2.059 RESID 231 (R): HA 4.240 4.240 4.132 0.108 RESID 231 (R): H 7.970 7.970 7.589 0.381 RESID 232 (G): N 109.490 109.490 106.890 2.600 RESID 232 (G): H 8.240 8.240 7.770 0.470 RESID 233 (A): N 124.110 124.110 125.675 -1.565 RESID 233 (A): HA 4.340 4.340 4.688 -0.348 RESID 233 (A): H 8.070 8.070 7.630 0.440 N HA C CA CB H RESID 94 (L): -3.158 -0.383 ----- ----- ----- -0.178 RESID 95 (V): -1.822 -0.215 ----- ----- ----- 0.166 RESID 96 (P): ----- -0.208 ----- ----- ----- ----- RESID 97 (R): -1.640 -0.212 ----- ----- ----- -0.268 RESID 98 (G): 5.422 ----- ----- ----- ----- 1.120 RESID 99 (S): 0.685 0.188 ----- ----- ----- -0.156 RESID 100 (H): 1.905 0.438 ----- ----- ----- 0.540 RESID 101 (M): 5.036 0.058 ----- ----- ----- 0.618 RESID 102 (S): 2.629 0.168 ----- ----- ----- 0.585 RESID 103 (N): 5.328 0.311 ----- ----- ----- 0.453 RESID 104 (K): 1.678 0.286 ----- ----- ----- 0.432 RESID 105 (P): ----- -0.070 ----- ----- ----- ----- RESID 106 (S): 0.772 -0.147 ----- ----- ----- 0.343 RESID 107 (K): 4.742 0.211 ----- ----- ----- -0.060 RESID 108 (P): ----- 0.102 ----- ----- ----- ----- RESID 109 (K): 4.985 0.157 ----- ----- ----- 0.061 RESID 110 (T): 6.978 -0.153 ----- ----- ----- 0.270 RESID 111 (N): 2.123 -0.058 ----- ----- ----- 0.179 RESID 112 (M): 2.828 0.212 ----- ----- ----- 0.137 RESID 113 (K): 5.140 0.107 ----- ----- ----- -0.127 RESID 114 (H): 2.298 0.034 ----- ----- ----- 0.843 RESID 115 (V): 2.773 0.013 ----- ----- ----- 1.022 RESID 116 (A): 0.553 -0.295 ----- ----- ----- 0.421 RESID 117 (G): 1.728 ----- ----- ----- ----- 0.193 RESID 118 (A): -0.897 -0.524 ----- ----- ----- -0.204 RESID 119 (A): -0.797 -0.456 ----- ----- ----- -0.219 RESID 120 (A): -1.379 -0.285 ----- ----- ----- -0.296 RESID 121 (A): 1.322 -0.385 ----- ----- ----- 0.003 RESID 122 (G): -2.808 ----- ----- ----- ----- -0.411 RESID 123 (A): 0.093 0.316 ----- ----- ----- -0.259 RESID 124 (V): 0.021 0.448 ----- ----- ----- -0.049 RESID 125 (V): 5.661 0.184 ----- ----- ----- 0.210 RESID 126 (G): 4.356 ----- ----- ----- ----- 0.486 RESID 127 (G): 0.023 ----- ----- ----- ----- 0.050 RESID 128 (L): 0.664 0.398 ----- ----- ----- 0.069 RESID 129 (G): 1.879 ----- ----- ----- ----- 0.372 RESID 130 (G): -0.565 ----- ----- ----- ----- 0.283 RESID 131 (Y): -0.754 -0.242 ----- ----- ----- -0.115 RESID 132 (M): -3.103 -0.161 ----- ----- ----- 0.081 RESID 133 (L): 0.494 0.089 ----- ----- ----- 0.293 RESID 134 (G): 3.630 ----- ----- ----- ----- 0.565 RESID 135 (S): -1.974 -0.227 ----- ----- ----- -0.088 RESID 136 (V): -4.264 -0.378 ----- ----- ----- 0.048 RESID 137 (M): 2.454 0.168 ----- ----- ----- 0.441 RESID 138 (S): 3.523 -0.381 ----- ----- ----- 0.488 RESID 139 (R): 3.530 -0.054 ----- ----- ----- 0.809 RESID 140 (P): ----- -0.149 ----- ----- ----- ----- RESID 141 (L): 0.318 0.245 ----- ----- ----- 0.556 RESID 142 (I): 6.314 -0.230 ----- ----- ----- -0.871 RESID 143 (H): 3.472 0.703 ----- ----- ----- -0.016 RESID 144 (F): 5.744 -0.014 ----- ----- ----- 1.903 RESID 145 (G): 3.161 ----- ----- ----- ----- 1.034 RESID 146 (N): -5.104 -0.125 ----- ----- ----- -0.655 RESID 147 (D): 2.844 -0.203 ----- ----- ----- 0.123 RESID 148 (Y): -0.733 -0.064 ----- ----- ----- -0.047 RESID 149 (E): 1.754 0.575 ----- ----- ----- -0.107 RESID 150 (D): -1.242 -0.076 ----- ----- ----- 0.331 RESID 151 (R): 0.161 -0.142 ----- ----- ----- -0.111 RESID 152 (Y): 1.893 -0.469 ----- ----- ----- -0.084 RESID 153 (Y): -1.434 -0.016 ----- ----- ----- 0.555 RESID 154 (R): -1.367 -0.034 ----- ----- ----- -0.236 RESID 155 (E): -2.591 -0.062 ----- ----- ----- 0.120 RESID 156 (N): -1.244 0.164 ----- ----- ----- -0.384 RESID 157 (M): 0.057 -0.430 ----- ----- ----- 0.342 RESID 158 (Y): -0.739 -0.140 ----- ----- ----- -0.208 RESID 159 (R): 2.477 0.451 ----- ----- ----- -0.058 RESID 160 (Y): 9.299 0.247 ----- ----- ----- 0.728 RESID 161 (P): ----- -0.191 ----- ----- ----- ----- RESID 162 (N): -0.138 -0.119 ----- ----- ----- 0.094 RESID 163 (Q): -5.993 -0.113 ----- ----- ----- -0.422 RESID 164 (V): -11.172 1.003 ----- ----- ----- 0.189 RESID 165 (Y): -5.898 1.352 ----- ----- ----- 0.543 RESID 166 (Y): -9.293 0.130 ----- ----- ----- 0.189 RESID 168 (P): ----- 0.216 ----- ----- ----- ----- RESID 169 (V): -2.024 -0.150 ----- ----- ----- 0.233 RESID 171 (Q): 2.764 0.505 ----- ----- ----- -0.898 RESID 174 (N): -5.445 ----- ----- ----- ----- ----- RESID 175 (Q): -4.276 ----- ----- ----- ----- -0.118 RESID 176 (N): -0.390 -0.206 ----- ----- ----- -0.330 RESID 177 (N): 0.464 -0.094 ----- ----- ----- 0.731 RESID 179 (V): 3.304 -0.282 ----- ----- ----- 0.030 RESID 180 (H): -3.356 0.165 ----- ----- ----- 0.247 RESID 181 (D): -0.125 0.100 ----- ----- ----- -0.659 RESID 182 (C): 0.182 0.442 ----- ----- ----- 0.543 RESID 183 (V): 4.640 0.006 ----- ----- ----- 1.526 RESID 184 (N): -2.543 -0.031 ----- ----- ----- -0.299 RESID 185 (I): 0.428 -0.012 ----- ----- ----- 0.263 RESID 186 (T): 2.198 0.004 ----- ----- ----- 0.555 RESID 187 (V): -1.237 -0.015 ----- ----- ----- 0.579 RESID 188 (K): 3.139 0.021 ----- ----- ----- -0.364 RESID 189 (Q): -0.725 -0.011 ----- ----- ----- 0.470 RESID 190 (H): -3.127 0.247 ----- ----- ----- 0.156 RESID 191 (T): -0.069 -0.009 ----- ----- ----- 0.200 RESID 192 (V): 1.476 0.252 ----- ----- ----- 0.572 RESID 193 (T): -0.365 0.075 ----- ----- ----- 0.278 RESID 194 (T): -3.217 0.077 ----- ----- ----- -0.358 RESID 195 (T): 1.027 0.298 ----- ----- ----- 0.649 RESID 196 (T): 2.602 -0.080 ----- ----- ----- 0.351 RESID 197 (K): 0.519 0.044 ----- ----- ----- 0.184 RESID 198 (G): 3.614 ----- ----- ----- ----- -0.143 RESID 199 (E): 2.808 0.383 ----- ----- ----- -0.824 RESID 200 (N): 3.543 0.081 ----- ----- ----- 0.355 RESID 201 (F): 3.057 0.211 ----- ----- ----- 1.234 RESID 202 (T): 3.997 0.181 ----- ----- ----- 1.282 RESID 203 (E): -0.413 -0.086 ----- ----- ----- 0.264 RESID 204 (T): 1.078 -0.334 ----- ----- ----- -0.221 RESID 205 (D): -2.503 -0.032 ----- ----- ----- -0.255 RESID 206 (I): -1.091 0.051 ----- ----- ----- 0.649 RESID 207 (K): -0.301 0.111 ----- ----- ----- 0.145 RESID 208 (I): 0.130 -0.242 ----- ----- ----- 0.396 RESID 209 (M): -0.277 -0.286 ----- ----- ----- 0.441 RESID 210 (E): -2.146 -0.345 ----- ----- ----- 0.129 RESID 211 (R): -0.927 0.015 ----- ----- ----- -0.200 RESID 212 (V): 3.414 -0.138 ----- ----- ----- 0.466 RESID 213 (V): 0.727 -0.154 ----- ----- ----- 1.497 RESID 214 (E): 2.050 -0.617 ----- ----- ----- 0.552 RESID 215 (Q): -3.470 -0.218 ----- ----- ----- -1.242 RESID 216 (M): 0.415 -0.095 ----- ----- ----- -0.014 RESID 217 (C): 1.655 0.011 ----- ----- ----- 1.444 RESID 218 (I): 3.724 -0.517 ----- ----- ----- 0.351 RESID 219 (T): 3.398 -0.242 ----- ----- ----- 0.206 RESID 220 (Q): 1.129 -0.592 ----- ----- ----- 0.909 RESID 221 (Y): -0.738 -1.395 ----- ----- ----- 0.868 RESID 222 (Q): 2.350 -0.008 ----- ----- ----- 0.346 RESID 223 (R): -1.582 0.081 ----- ----- ----- 0.004 RESID 224 (E): -0.038 -0.022 ----- ----- ----- 0.566 RESID 225 (S): -1.392 0.282 ----- ----- ----- 0.408 RESID 226 (Q): -0.974 0.012 ----- ----- ----- -0.593 RESID 227 (A): 0.027 0.067 ----- ----- ----- -0.114 RESID 228 (Y): -0.923 -0.004 ----- ----- ----- 0.371 RESID 229 (Y): -0.288 0.409 ----- ----- ----- -0.461 RESID 230 (Q): 3.415 0.164 ----- ----- ----- -0.247 RESID 231 (R): 2.059 0.108 ----- ----- ----- 0.381 RESID 232 (G): 2.600 ----- ----- ----- ----- 0.470 RESID 233 (A): -1.565 -0.348 ----- ----- ----- 0.440 DATA CS_STAT_INFO N RMS: 3.118 ppm Count: 130 Average Difference: -0.565 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 146 Average Difference: -0.011 +/- 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: 0.541 ppm Count: 129 Average Difference: -0.211 +/- 0.500 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 110.508 0.082 RESID 93 (G): H 8.400 8.400 8.732 -0.332 RESID 94 (L): N 121.810 121.810 123.982 -2.172 RESID 94 (L): HA 4.340 4.340 4.954 -0.614 RESID 94 (L): H 8.090 8.090 8.453 -0.363 RESID 95 (V): N 123.560 123.560 122.252 1.308 RESID 95 (V): HA 4.360 4.360 4.433 -0.073 RESID 95 (V): H 8.190 8.190 8.291 -0.101 RESID 96 (P): HA 4.380 4.380 4.603 -0.223 RESID 97 (R): N 122.050 122.050 121.764 0.286 RESID 97 (R): HA 4.300 4.300 4.419 -0.119 RESID 97 (R): H 8.480 8.480 8.450 0.030 RESID 98 (G): N 110.210 110.210 107.793 2.417 RESID 98 (G): H 8.460 8.460 8.568 -0.108 RESID 99 (S): N 115.420 115.420 120.524 -5.104 RESID 99 (S): HA 4.410 4.410 4.029 0.381 RESID 99 (S): H 8.210 8.210 8.759 -0.549 RESID 100 (H): N 120.680 120.680 118.688 1.992 RESID 100 (H): HA 4.690 4.690 4.324 0.366 RESID 100 (H): H 8.590 8.590 8.325 0.265 RESID 101 (M): N 121.820 121.820 118.317 3.503 RESID 101 (M): HA 4.460 4.460 4.338 0.122 RESID 101 (M): H 8.360 8.360 8.286 0.074 RESID 102 (S): N 117.190 117.190 113.383 3.807 RESID 102 (S): HA 4.440 4.440 4.368 0.072 RESID 102 (S): H 8.400 8.400 7.617 0.783 RESID 103 (N): N 121.040 121.040 116.159 4.881 RESID 103 (N): HA 4.710 4.710 4.407 0.303 RESID 103 (N): H 8.460 8.460 7.684 0.776 RESID 104 (K): N 122.780 122.780 119.136 3.644 RESID 104 (K): HA 4.580 4.580 4.348 0.232 RESID 104 (K): H 8.260 8.260 7.948 0.312 RESID 105 (P): HA 4.440 4.440 4.463 -0.023 RESID 106 (S): N 117.000 117.000 120.045 -3.045 RESID 106 (S): HA 4.420 4.420 4.580 -0.160 RESID 106 (S): H 8.460 8.460 8.453 0.007 RESID 107 (K): N 124.200 124.200 125.257 -1.057 RESID 107 (K): HA 4.600 4.600 4.726 -0.126 RESID 107 (K): H 8.340 8.340 8.575 -0.235 RESID 108 (P): HA 4.410 4.410 4.463 -0.053 RESID 109 (K): N 122.080 122.080 122.069 0.011 RESID 109 (K): HA 4.330 4.330 4.617 -0.287 RESID 109 (K): H 8.520 8.520 8.162 0.358 RESID 110 (T): N 115.310 115.310 114.555 0.755 RESID 110 (T): HA 4.320 4.320 4.630 -0.310 RESID 110 (T): H 8.140 8.140 8.359 -0.219 RESID 111 (N): N 121.370 121.370 123.442 -2.072 RESID 111 (N): HA 4.710 4.710 4.596 0.114 RESID 111 (N): H 8.540 8.540 8.929 -0.389 RESID 112 (M): N 121.230 121.230 118.584 2.646 RESID 112 (M): HA 4.430 4.430 4.287 0.143 RESID 112 (M): H 8.350 8.350 8.017 0.333 RESID 113 (K): N 122.470 122.470 118.244 4.226 RESID 113 (K): HA 4.240 4.240 4.094 0.146 RESID 113 (K): H 8.300 8.300 8.556 -0.256 RESID 114 (H): N 120.610 120.610 116.970 3.640 RESID 114 (H): HA 4.680 4.680 4.664 0.016 RESID 114 (H): H 8.500 8.500 7.727 0.773 RESID 115 (V): N 122.720 122.720 119.846 2.874 RESID 115 (V): HA 4.090 4.090 4.167 -0.077 RESID 115 (V): H 8.180 8.180 7.573 0.607 RESID 116 (A): N 128.260 128.260 127.657 0.603 RESID 116 (A): HA 4.290 4.290 4.550 -0.260 RESID 116 (A): H 8.460 8.460 8.111 0.349 RESID 117 (G): N 108.680 108.680 107.540 1.140 RESID 117 (G): H 8.370 8.370 10.023 -1.653 RESID 118 (A): N 123.850 123.850 123.346 0.504 RESID 118 (A): HA 4.280 4.280 5.368 -1.088 RESID 118 (A): H 8.150 8.150 10.480 -2.330 RESID 119 (A): N 123.270 123.270 123.422 -0.152 RESID 119 (A): HA 4.260 4.260 5.295 -1.035 RESID 119 (A): H 8.290 8.290 10.679 -2.389 RESID 120 (A): N 123.360 123.360 123.454 -0.094 RESID 120 (A): HA 4.260 4.260 5.259 -0.999 RESID 120 (A): H 8.210 8.210 10.642 -2.432 RESID 121 (A): N 123.300 123.300 124.009 -0.709 RESID 121 (A): HA 4.280 4.280 4.664 -0.384 RESID 121 (A): H 8.230 8.230 8.553 -0.323 RESID 122 (G): N 107.910 107.910 111.808 -3.898 RESID 122 (G): H 8.270 8.270 8.436 -0.166 RESID 123 (A): N 123.520 123.520 124.525 -1.005 RESID 123 (A): HA 4.340 4.340 4.240 0.100 RESID 123 (A): H 8.060 8.060 8.375 -0.315 RESID 124 (V): N 119.560 119.560 119.170 0.390 RESID 124 (V): HA 4.110 4.110 3.765 0.345 RESID 124 (V): H 8.120 8.120 8.026 0.094 RESID 125 (V): N 124.580 124.580 118.036 6.544 RESID 125 (V): HA 4.070 4.070 3.796 0.274 RESID 125 (V): H 8.260 8.260 7.608 0.652 RESID 126 (G): N 113.250 113.250 106.938 6.312 RESID 126 (G): H 8.550 8.550 7.823 0.727 RESID 127 (G): N 108.350 108.350 107.477 0.873 RESID 127 (G): H 8.260 8.260 7.782 0.478 RESID 128 (L): N 121.710 121.710 123.283 -1.573 RESID 128 (L): HA 4.340 4.340 4.408 -0.068 RESID 128 (L): H 8.190 8.190 7.454 0.736 RESID 129 (G): N 109.720 109.720 109.267 0.453 RESID 129 (G): H 8.520 8.520 7.784 0.736 RESID 130 (G): N 109.150 109.150 110.390 -1.240 RESID 130 (G): H 8.360 8.360 8.101 0.259 RESID 131 (Y): N 117.850 117.850 118.295 -0.445 RESID 131 (Y): HA 4.420 4.420 4.735 -0.315 RESID 131 (Y): H 7.800 7.800 7.805 -0.005 RESID 132 (M): N 121.240 121.240 120.974 0.266 RESID 132 (M): HA 4.500 4.500 4.520 -0.020 RESID 132 (M): H 9.100 9.100 8.925 0.175 RESID 133 (L): N 121.250 121.250 119.890 1.360 RESID 133 (L): HA 4.510 4.510 4.154 0.356 RESID 133 (L): H 8.060 8.060 7.611 0.449 RESID 134 (G): N 114.950 114.950 111.406 3.544 RESID 134 (G): H 9.380 9.380 8.478 0.902 RESID 135 (S): N 113.120 113.120 114.490 -1.370 RESID 135 (S): HA 4.430 4.430 4.804 -0.374 RESID 135 (S): H 8.290 8.290 8.182 0.108 RESID 136 (V): N 121.990 121.990 124.752 -2.762 RESID 136 (V): HA 4.020 4.020 4.349 -0.329 RESID 136 (V): H 8.460 8.460 8.437 0.023 RESID 137 (M): N 126.190 126.190 114.223 11.967 RESID 137 (M): HA 4.760 4.760 4.193 0.567 RESID 137 (M): H 8.850 8.850 8.341 0.509 RESID 138 (S): N 116.250 116.250 114.941 1.309 RESID 138 (S): HA 4.310 4.310 4.644 -0.334 RESID 138 (S): H 8.400 8.400 8.443 -0.043 RESID 139 (R): N 126.250 126.250 119.969 6.281 RESID 139 (R): HA 4.380 4.380 4.531 -0.151 RESID 139 (R): H 8.620 8.620 7.959 0.661 RESID 140 (P): HA 4.360 4.360 4.557 -0.197 RESID 141 (L): N 125.260 125.260 123.742 1.518 RESID 141 (L): HA 4.560 4.560 4.001 0.559 RESID 141 (L): H 8.690 8.690 8.442 0.248 RESID 142 (I): N 122.170 122.170 115.833 6.337 RESID 142 (I): HA 3.920 3.920 3.712 0.208 RESID 142 (I): H 6.950 6.950 7.597 -0.647 RESID 143 (H): N 121.910 121.910 117.830 4.080 RESID 143 (H): HA 4.920 4.920 4.289 0.631 RESID 143 (H): H 8.310 8.310 8.182 0.128 RESID 144 (F): N 125.270 125.270 118.972 6.298 RESID 144 (F): HA 4.210 4.210 4.135 0.075 RESID 144 (F): H 10.300 10.300 8.106 2.194 RESID 145 (G): N 108.720 108.720 104.468 4.252 RESID 145 (G): H 9.020 9.020 8.152 0.868 RESID 146 (N): N 114.380 114.380 118.944 -4.564 RESID 146 (N): HA 4.850 4.850 4.922 -0.072 RESID 146 (N): H 7.260 7.260 7.943 -0.683 RESID 147 (D): N 123.380 123.380 121.445 1.935 RESID 147 (D): HA 4.420 4.420 4.564 -0.144 RESID 147 (D): H 8.960 8.960 8.800 0.160 RESID 148 (Y): N 120.140 120.140 121.347 -1.207 RESID 148 (Y): HA 4.200 4.200 4.323 -0.123 RESID 148 (Y): H 8.370 8.370 8.183 0.187 RESID 149 (E): N 119.660 119.660 118.011 1.649 RESID 149 (E): HA 3.520 3.520 2.916 0.604 RESID 149 (E): H 8.320 8.320 8.454 -0.134 RESID 150 (D): N 118.310 118.310 119.073 -0.763 RESID 150 (D): HA 4.670 4.670 4.660 0.010 RESID 150 (D): H 7.970 7.970 7.708 0.262 RESID 151 (R): N 120.130 120.130 120.714 -0.584 RESID 151 (R): HA 3.990 3.990 4.160 -0.170 RESID 151 (R): H 8.080 8.080 7.945 0.135 RESID 152 (Y): N 121.200 121.200 120.042 1.158 RESID 152 (Y): HA 3.830 3.830 4.134 -0.304 RESID 152 (Y): H 8.460 8.460 8.664 -0.204 RESID 153 (Y): N 119.240 119.240 120.015 -0.775 RESID 153 (Y): HA 4.280 4.280 4.371 -0.091 RESID 153 (Y): H 8.830 8.830 8.432 0.398 RESID 154 (R): N 116.810 116.810 116.234 0.576 RESID 154 (R): HA 3.670 3.670 3.676 -0.006 RESID 154 (R): H 7.620 7.620 7.361 0.259 RESID 155 (E): N 115.700 115.700 120.007 -4.307 RESID 155 (E): HA 4.080 4.080 3.961 0.119 RESID 155 (E): H 7.980 7.980 8.589 -0.609 RESID 156 (N): N 115.130 115.130 114.714 0.416 RESID 156 (N): HA 4.590 4.590 4.072 0.518 RESID 156 (N): H 7.560 7.560 8.332 -0.772 RESID 157 (M): N 120.070 120.070 119.755 0.315 RESID 157 (M): HA 3.650 3.650 3.945 -0.295 RESID 157 (M): H 7.570 7.570 7.044 0.526 RESID 158 (Y): N 114.540 114.540 112.047 2.493 RESID 158 (Y): HA 4.200 4.200 4.503 -0.303 RESID 158 (Y): H 7.560 7.560 6.763 0.797 RESID 159 (R): N 118.870 118.870 119.043 -0.173 RESID 159 (R): HA 4.060 4.060 4.110 -0.050 RESID 159 (R): H 7.550 7.550 6.870 0.680 RESID 160 (Y): N 120.320 120.320 112.628 7.692 RESID 160 (Y): HA 4.950 4.950 4.820 0.130 RESID 160 (Y): H 7.450 7.450 7.035 0.415 RESID 161 (P): HA 4.400 4.400 4.578 -0.178 RESID 162 (N): N 115.510 115.510 114.790 0.720 RESID 162 (N): HA 4.640 4.640 4.730 -0.090 RESID 162 (N): H 8.540 8.540 8.604 -0.064 RESID 163 (Q): N 112.990 112.990 117.187 -4.197 RESID 163 (Q): HA 4.510 4.510 4.472 0.038 RESID 163 (Q): H 7.300 7.300 7.528 -0.228 RESID 164 (V): N 112.650 112.650 119.371 -6.721 RESID 164 (V): HA 4.910 4.910 4.141 0.769 RESID 164 (V): H 8.590 8.590 8.131 0.459 RESID 165 (Y): N 121.200 121.200 127.259 -6.059 RESID 165 (Y): HA 5.560 5.560 4.156 1.404 RESID 165 (Y): H 8.440 8.440 8.261 0.179 RESID 166 (Y): N 111.090 111.090 121.042 -9.952 RESID 166 (Y): HA 4.800 4.800 4.864 -0.064 RESID 166 (Y): H 8.580 8.580 8.226 0.354 RESID 168 (P): HA 4.580 4.580 4.655 -0.075 RESID 169 (V): N 119.110 119.110 117.741 1.369 RESID 169 (V): HA 4.230 4.230 4.489 -0.259 RESID 169 (V): H 8.580 8.580 7.978 0.602 RESID 171 (Q): N 120.290 120.290 115.463 4.827 RESID 171 (Q): HA 4.420 4.420 4.279 0.141 RESID 171 (Q): H 7.940 7.940 8.656 -0.716 RESID 174 (N): N 113.430 113.430 119.034 -5.604 RESID 175 (Q): N 119.880 119.880 122.553 -2.673 RESID 175 (Q): H 8.620 8.620 8.663 -0.043 RESID 176 (N): N 117.320 117.320 116.842 0.478 RESID 176 (N): HA 4.210 4.210 4.408 -0.198 RESID 176 (N): H 8.410 8.410 8.644 -0.234 RESID 177 (N): N 118.520 118.520 116.011 2.509 RESID 177 (N): HA 4.560 4.560 4.598 -0.038 RESID 177 (N): H 8.580 8.580 8.343 0.237 RESID 179 (V): N 120.290 120.290 116.352 3.938 RESID 179 (V): HA 3.440 3.440 3.559 -0.119 RESID 179 (V): H 8.900 8.900 7.743 1.157 RESID 180 (H): N 116.690 116.690 118.670 -1.980 RESID 180 (H): HA 4.320 4.320 4.161 0.159 RESID 180 (H): H 8.380 8.380 8.068 0.312 RESID 181 (D): N 118.460 118.460 118.871 -0.411 RESID 181 (D): HA 4.550 4.550 4.348 0.202 RESID 181 (D): H 7.480 7.480 8.166 -0.686 RESID 182 (C): N 119.160 119.160 118.871 0.289 RESID 182 (C): HA 4.690 4.690 4.236 0.454 RESID 182 (C): H 8.070 8.070 7.776 0.294 RESID 183 (V): N 124.520 124.520 117.782 6.738 RESID 183 (V): HA 3.660 3.660 3.789 -0.129 RESID 183 (V): H 9.200 9.200 7.611 1.589 RESID 184 (N): N 116.560 116.560 120.736 -4.176 RESID 184 (N): HA 4.300 4.300 4.280 0.020 RESID 184 (N): H 7.650 7.650 7.814 -0.164 RESID 185 (I): N 117.930 117.930 117.638 0.292 RESID 185 (I): HA 3.760 3.760 3.834 -0.074 RESID 185 (I): H 8.600 8.600 7.772 0.828 RESID 186 (T): N 118.220 118.220 117.626 0.594 RESID 186 (T): HA 4.070 4.070 4.158 -0.088 RESID 186 (T): H 8.150 8.150 7.587 0.563 RESID 187 (V): N 120.970 120.970 122.044 -1.074 RESID 187 (V): HA 3.590 3.590 3.621 -0.031 RESID 187 (V): H 8.780 8.780 8.250 0.530 RESID 188 (K): N 121.550 121.550 118.571 2.979 RESID 188 (K): HA 4.040 4.040 3.946 0.094 RESID 188 (K): H 7.870 7.870 7.433 0.437 RESID 189 (Q): N 117.000 117.000 117.546 -0.546 RESID 189 (Q): HA 4.040 4.040 4.017 0.023 RESID 189 (Q): H 8.520 8.520 7.987 0.533 RESID 190 (H): N 118.710 118.710 120.110 -1.400 RESID 190 (H): HA 4.580 4.580 4.434 0.146 RESID 190 (H): H 8.310 8.310 8.348 -0.038 RESID 191 (T): N 113.400 113.400 113.158 0.242 RESID 191 (T): HA 4.080 4.080 3.888 0.192 RESID 191 (T): H 8.250 8.250 7.911 0.339 RESID 192 (V): N 122.660 122.660 121.049 1.611 RESID 192 (V): HA 3.940 3.940 3.806 0.134 RESID 192 (V): H 8.060 8.060 7.461 0.599 RESID 193 (T): N 115.560 115.560 112.524 3.036 RESID 193 (T): HA 4.130 4.130 4.251 -0.121 RESID 193 (T): H 8.190 8.190 8.113 0.077 RESID 194 (T): N 115.140 115.140 114.108 1.032 RESID 194 (T): HA 4.080 4.080 4.584 -0.504 RESID 194 (T): H 7.970 7.970 7.674 0.296 RESID 195 (T): N 117.160 117.160 117.118 0.042 RESID 195 (T): HA 4.370 4.370 4.109 0.261 RESID 195 (T): H 8.170 8.170 7.448 0.722 RESID 196 (T): N 116.530 116.530 114.412 2.118 RESID 196 (T): HA 4.180 4.180 4.172 0.008 RESID 196 (T): H 7.940 7.940 8.345 -0.405 RESID 197 (K): N 120.250 120.250 119.201 1.049 RESID 197 (K): HA 4.360 4.360 4.493 -0.133 RESID 197 (K): H 7.620 7.620 7.602 0.018 RESID 198 (G): N 108.170 108.170 107.801 0.369 RESID 198 (G): H 7.980 7.980 8.074 -0.094 RESID 199 (E): N 120.080 120.080 119.125 0.955 RESID 199 (E): HA 4.270 4.270 4.263 0.007 RESID 199 (E): H 7.580 7.580 7.651 -0.071 RESID 200 (N): N 119.220 119.220 122.679 -3.459 RESID 200 (N): HA 4.700 4.700 4.612 0.088 RESID 200 (N): H 8.460 8.460 8.048 0.412 RESID 201 (F): N 121.600 121.600 118.003 3.597 RESID 201 (F): HA 5.230 5.230 4.603 0.627 RESID 201 (F): H 8.620 8.620 7.322 1.298 RESID 202 (T): N 115.650 115.650 113.037 2.613 RESID 202 (T): HA 4.620 4.620 4.551 0.069 RESID 202 (T): H 9.630 9.630 8.331 1.299 RESID 203 (E): N 119.650 119.650 120.865 -1.215 RESID 203 (E): HA 4.030 4.030 4.151 -0.121 RESID 203 (E): H 9.090 9.090 9.073 0.017 RESID 204 (T): N 116.320 116.320 113.168 3.152 RESID 204 (T): HA 3.780 3.780 4.169 -0.389 RESID 204 (T): H 7.910 7.910 8.318 -0.408 RESID 205 (D): N 119.310 119.310 122.668 -3.358 RESID 205 (D): HA 4.510 4.510 4.601 -0.091 RESID 205 (D): H 7.480 7.480 7.884 -0.404 RESID 206 (I): N 118.740 118.740 119.984 -1.244 RESID 206 (I): HA 3.410 3.410 3.435 -0.025 RESID 206 (I): H 8.060 8.060 7.603 0.457 RESID 207 (K): N 119.370 119.370 119.374 -0.004 RESID 207 (K): HA 4.030 4.030 4.131 -0.101 RESID 207 (K): H 7.770 7.770 7.775 -0.005 RESID 208 (I): N 119.650 119.650 119.273 0.377 RESID 208 (I): HA 3.600 3.600 3.909 -0.309 RESID 208 (I): H 7.980 7.980 7.546 0.434 RESID 209 (M): N 119.140 119.140 119.328 -0.188 RESID 209 (M): HA 3.440 3.440 3.679 -0.239 RESID 209 (M): H 8.790 8.790 7.499 1.291 RESID 210 (E): N 117.300 117.300 118.264 -0.964 RESID 210 (E): HA 3.610 3.610 3.887 -0.277 RESID 210 (E): H 8.570 8.570 8.684 -0.114 RESID 211 (R): N 117.920 117.920 119.500 -1.580 RESID 211 (R): HA 4.160 4.160 4.083 0.077 RESID 211 (R): H 7.190 7.190 7.496 -0.306 RESID 212 (V): N 120.210 120.210 116.847 3.363 RESID 212 (V): HA 3.470 3.470 3.664 -0.194 RESID 212 (V): H 8.290 8.290 7.998 0.292 RESID 213 (V): N 119.480 119.480 120.238 -0.758 RESID 213 (V): HA 3.630 3.630 3.620 0.010 RESID 213 (V): H 9.100 9.100 8.023 1.077 RESID 214 (E): N 121.370 121.370 119.268 2.102 RESID 214 (E): HA 3.540 3.540 4.009 -0.469 RESID 214 (E): H 8.080 8.080 8.137 -0.057 RESID 215 (Q): N 114.730 114.730 118.216 -3.486 RESID 215 (Q): HA 3.940 3.940 4.151 -0.211 RESID 215 (Q): H 7.100 7.100 7.492 -0.392 RESID 216 (M): N 119.520 119.520 118.944 0.576 RESID 216 (M): HA 4.110 4.110 4.384 -0.274 RESID 216 (M): H 7.940 7.940 7.688 0.252 RESID 217 (C): N 119.170 119.170 117.855 1.315 RESID 217 (C): HA 4.360 4.360 4.328 0.032 RESID 217 (C): H 9.290 9.290 8.245 1.045 RESID 218 (I): N 123.870 123.870 120.146 3.724 RESID 218 (I): HA 3.490 3.490 4.014 -0.524 RESID 218 (I): H 8.310 8.310 7.942 0.368 RESID 219 (T): N 118.570 118.570 115.817 2.753 RESID 219 (T): HA 3.890 3.890 4.135 -0.245 RESID 219 (T): H 8.070 8.070 7.875 0.195 RESID 220 (Q): N 122.480 122.480 121.192 1.288 RESID 220 (Q): HA 3.620 3.620 4.242 -0.622 RESID 220 (Q): H 8.780 8.780 7.901 0.879 RESID 221 (Y): N 120.580 120.580 121.392 -0.812 RESID 221 (Y): HA 2.880 2.880 4.309 -1.429 RESID 221 (Y): H 8.600 8.600 7.751 0.849 RESID 222 (Q): N 119.960 119.960 117.813 2.147 RESID 222 (Q): HA 3.710 3.710 3.383 0.327 RESID 222 (Q): H 8.210 8.210 7.727 0.483 RESID 223 (R): N 119.030 119.030 120.663 -1.633 RESID 223 (R): HA 3.950 3.950 3.824 0.126 RESID 223 (R): H 8.030 8.030 8.052 -0.022 RESID 224 (E): N 117.750 117.750 117.590 0.160 RESID 224 (E): HA 4.010 4.010 3.997 0.013 RESID 224 (E): H 8.300 8.300 7.652 0.648 RESID 225 (S): N 115.030 115.030 116.199 -1.169 RESID 225 (S): HA 3.950 3.950 4.070 -0.120 RESID 225 (S): H 8.310 8.310 7.644 0.666 RESID 226 (Q): N 120.360 120.360 120.341 0.019 RESID 226 (Q): HA 4.130 4.130 3.911 0.219 RESID 226 (Q): H 7.620 7.620 8.263 -0.643 RESID 227 (A): N 121.010 121.010 121.331 -0.321 RESID 227 (A): HA 4.140 4.140 4.205 -0.065 RESID 227 (A): H 7.590 7.590 7.513 0.077 RESID 228 (Y): N 118.650 118.650 119.928 -1.278 RESID 228 (Y): HA 4.210 4.210 4.286 -0.076 RESID 228 (Y): H 7.910 7.910 7.611 0.299 RESID 229 (Y): N 118.580 118.580 119.161 -0.581 RESID 229 (Y): HA 4.340 4.340 3.739 0.601 RESID 229 (Y): H 7.860 7.860 8.960 -1.100 RESID 230 (Q): N 119.830 119.830 117.599 2.231 RESID 230 (Q): HA 4.210 4.210 3.964 0.246 RESID 230 (Q): H 7.910 7.910 7.952 -0.042 RESID 231 (R): N 120.880 120.880 118.445 2.435 RESID 231 (R): HA 4.240 4.240 4.072 0.168 RESID 231 (R): H 7.970 7.970 7.629 0.341 RESID 232 (G): N 109.490 109.490 104.476 5.014 RESID 232 (G): H 8.240 8.240 7.740 0.500 RESID 233 (A): N 124.110 124.110 122.716 1.394 RESID 233 (A): HA 4.340 4.340 4.640 -0.300 RESID 233 (A): H 8.070 8.070 7.393 0.677 N HA C CA CB H RESID 94 (L): -2.172 -0.614 ----- ----- ----- -0.363 RESID 95 (V): 1.308 -0.073 ----- ----- ----- -0.101 RESID 96 (P): ----- -0.223 ----- ----- ----- ----- RESID 97 (R): 0.286 -0.119 ----- ----- ----- 0.030 RESID 98 (G): 2.417 ----- ----- ----- ----- -0.108 RESID 99 (S): -5.104 0.381 ----- ----- ----- -0.549 RESID 100 (H): 1.992 0.366 ----- ----- ----- 0.265 RESID 101 (M): 3.503 0.122 ----- ----- ----- 0.074 RESID 102 (S): 3.807 0.072 ----- ----- ----- 0.783 RESID 103 (N): 4.881 0.303 ----- ----- ----- 0.776 RESID 104 (K): 3.644 0.232 ----- ----- ----- 0.312 RESID 105 (P): ----- -0.023 ----- ----- ----- ----- RESID 106 (S): -3.045 -0.160 ----- ----- ----- 0.007 RESID 107 (K): -1.057 -0.126 ----- ----- ----- -0.235 RESID 108 (P): ----- -0.053 ----- ----- ----- ----- RESID 109 (K): 0.011 -0.287 ----- ----- ----- 0.358 RESID 110 (T): 0.755 -0.310 ----- ----- ----- -0.219 RESID 111 (N): -2.072 0.114 ----- ----- ----- -0.389 RESID 112 (M): 2.646 0.143 ----- ----- ----- 0.333 RESID 113 (K): 4.226 0.146 ----- ----- ----- -0.256 RESID 114 (H): 3.640 0.016 ----- ----- ----- 0.773 RESID 115 (V): 2.874 -0.077 ----- ----- ----- 0.607 RESID 116 (A): 0.603 -0.260 ----- ----- ----- 0.349 RESID 117 (G): 1.140 ----- ----- ----- ----- -1.653 RESID 118 (A): 0.504 -1.088 ----- ----- ----- -2.330 RESID 119 (A): -0.152 -1.035 ----- ----- ----- -2.389 RESID 120 (A): -0.094 -0.999 ----- ----- ----- -2.432 RESID 121 (A): -0.709 -0.384 ----- ----- ----- -0.323 RESID 122 (G): -3.898 ----- ----- ----- ----- -0.166 RESID 123 (A): -1.005 0.100 ----- ----- ----- -0.315 RESID 124 (V): 0.390 0.345 ----- ----- ----- 0.094 RESID 125 (V): 6.544 0.274 ----- ----- ----- 0.652 RESID 126 (G): 6.312 ----- ----- ----- ----- 0.727 RESID 127 (G): 0.873 ----- ----- ----- ----- 0.478 RESID 128 (L): -1.573 -0.068 ----- ----- ----- 0.736 RESID 129 (G): 0.453 ----- ----- ----- ----- 0.736 RESID 130 (G): -1.240 ----- ----- ----- ----- 0.259 RESID 131 (Y): -0.445 -0.315 ----- ----- ----- -0.005 RESID 132 (M): 0.266 -0.020 ----- ----- ----- 0.175 RESID 133 (L): 1.360 0.356 ----- ----- ----- 0.449 RESID 134 (G): 3.544 ----- ----- ----- ----- 0.902 RESID 135 (S): -1.370 -0.374 ----- ----- ----- 0.108 RESID 136 (V): -2.762 -0.329 ----- ----- ----- 0.023 RESID 137 (M): 11.967 0.567 ----- ----- ----- 0.509 RESID 138 (S): 1.309 -0.334 ----- ----- ----- -0.043 RESID 139 (R): 6.281 -0.151 ----- ----- ----- 0.661 RESID 140 (P): ----- -0.197 ----- ----- ----- ----- RESID 141 (L): 1.518 0.559 ----- ----- ----- 0.248 RESID 142 (I): 6.337 0.208 ----- ----- ----- -0.647 RESID 143 (H): 4.080 0.631 ----- ----- ----- 0.128 RESID 144 (F): 6.298 0.075 ----- ----- ----- 2.194 RESID 145 (G): 4.252 ----- ----- ----- ----- 0.868 RESID 146 (N): -4.564 -0.072 ----- ----- ----- -0.683 RESID 147 (D): 1.935 -0.144 ----- ----- ----- 0.160 RESID 148 (Y): -1.207 -0.123 ----- ----- ----- 0.187 RESID 149 (E): 1.649 0.604 ----- ----- ----- -0.134 RESID 150 (D): -0.763 0.010 ----- ----- ----- 0.262 RESID 151 (R): -0.584 -0.170 ----- ----- ----- 0.135 RESID 152 (Y): 1.158 -0.304 ----- ----- ----- -0.204 RESID 153 (Y): -0.775 -0.091 ----- ----- ----- 0.398 RESID 154 (R): 0.576 -0.006 ----- ----- ----- 0.259 RESID 155 (E): -4.307 0.119 ----- ----- ----- -0.609 RESID 156 (N): 0.416 0.518 ----- ----- ----- -0.772 RESID 157 (M): 0.315 -0.295 ----- ----- ----- 0.526 RESID 158 (Y): 2.493 -0.303 ----- ----- ----- 0.797 RESID 159 (R): -0.173 -0.050 ----- ----- ----- 0.680 RESID 160 (Y): 7.692 0.130 ----- ----- ----- 0.415 RESID 161 (P): ----- -0.178 ----- ----- ----- ----- RESID 162 (N): 0.720 -0.090 ----- ----- ----- -0.064 RESID 163 (Q): -4.197 0.038 ----- ----- ----- -0.228 RESID 164 (V): -6.721 0.769 ----- ----- ----- 0.459 RESID 165 (Y): -6.059 1.404 ----- ----- ----- 0.179 RESID 166 (Y): -9.952 -0.064 ----- ----- ----- 0.354 RESID 168 (P): ----- -0.075 ----- ----- ----- ----- RESID 169 (V): 1.369 -0.259 ----- ----- ----- 0.602 RESID 171 (Q): 4.827 0.141 ----- ----- ----- -0.716 RESID 174 (N): -5.604 ----- ----- ----- ----- ----- RESID 175 (Q): -2.673 ----- ----- ----- ----- -0.043 RESID 176 (N): 0.478 -0.198 ----- ----- ----- -0.234 RESID 177 (N): 2.509 -0.038 ----- ----- ----- 0.237 RESID 179 (V): 3.938 -0.119 ----- ----- ----- 1.157 RESID 180 (H): -1.980 0.159 ----- ----- ----- 0.312 RESID 181 (D): -0.411 0.202 ----- ----- ----- -0.686 RESID 182 (C): 0.289 0.454 ----- ----- ----- 0.294 RESID 183 (V): 6.738 -0.129 ----- ----- ----- 1.589 RESID 184 (N): -4.176 0.020 ----- ----- ----- -0.164 RESID 185 (I): 0.292 -0.074 ----- ----- ----- 0.828 RESID 186 (T): 0.594 -0.088 ----- ----- ----- 0.563 RESID 187 (V): -1.074 -0.031 ----- ----- ----- 0.530 RESID 188 (K): 2.979 0.094 ----- ----- ----- 0.437 RESID 189 (Q): -0.546 0.023 ----- ----- ----- 0.533 RESID 190 (H): -1.400 0.146 ----- ----- ----- -0.038 RESID 191 (T): 0.242 0.192 ----- ----- ----- 0.339 RESID 192 (V): 1.611 0.134 ----- ----- ----- 0.599 RESID 193 (T): 3.036 -0.121 ----- ----- ----- 0.077 RESID 194 (T): 1.032 -0.504 ----- ----- ----- 0.296 RESID 195 (T): 0.042 0.261 ----- ----- ----- 0.722 RESID 196 (T): 2.118 0.008 ----- ----- ----- -0.405 RESID 197 (K): 1.049 -0.133 ----- ----- ----- 0.018 RESID 198 (G): 0.369 ----- ----- ----- ----- -0.094 RESID 199 (E): 0.955 0.007 ----- ----- ----- -0.071 RESID 200 (N): -3.459 0.088 ----- ----- ----- 0.412 RESID 201 (F): 3.597 0.627 ----- ----- ----- 1.298 RESID 202 (T): 2.613 0.069 ----- ----- ----- 1.299 RESID 203 (E): -1.215 -0.121 ----- ----- ----- 0.017 RESID 204 (T): 3.152 -0.389 ----- ----- ----- -0.408 RESID 205 (D): -3.358 -0.091 ----- ----- ----- -0.404 RESID 206 (I): -1.244 -0.025 ----- ----- ----- 0.457 RESID 207 (K): -0.004 -0.101 ----- ----- ----- -0.005 RESID 208 (I): 0.377 -0.309 ----- ----- ----- 0.434 RESID 209 (M): -0.188 -0.239 ----- ----- ----- 1.291 RESID 210 (E): -0.964 -0.277 ----- ----- ----- -0.114 RESID 211 (R): -1.580 0.077 ----- ----- ----- -0.306 RESID 212 (V): 3.363 -0.194 ----- ----- ----- 0.292 RESID 213 (V): -0.758 0.010 ----- ----- ----- 1.077 RESID 214 (E): 2.102 -0.469 ----- ----- ----- -0.057 RESID 215 (Q): -3.486 -0.211 ----- ----- ----- -0.392 RESID 216 (M): 0.576 -0.274 ----- ----- ----- 0.252 RESID 217 (C): 1.315 0.032 ----- ----- ----- 1.045 RESID 218 (I): 3.724 -0.524 ----- ----- ----- 0.368 RESID 219 (T): 2.753 -0.245 ----- ----- ----- 0.195 RESID 220 (Q): 1.288 -0.622 ----- ----- ----- 0.879 RESID 221 (Y): -0.812 -1.429 ----- ----- ----- 0.849 RESID 222 (Q): 2.147 0.327 ----- ----- ----- 0.483 RESID 223 (R): -1.633 0.126 ----- ----- ----- -0.022 RESID 224 (E): 0.160 0.013 ----- ----- ----- 0.648 RESID 225 (S): -1.169 -0.120 ----- ----- ----- 0.666 RESID 226 (Q): 0.019 0.219 ----- ----- ----- -0.643 RESID 227 (A): -0.321 -0.065 ----- ----- ----- 0.077 RESID 228 (Y): -1.278 -0.076 ----- ----- ----- 0.299 RESID 229 (Y): -0.581 0.601 ----- ----- ----- -1.100 RESID 230 (Q): 2.231 0.246 ----- ----- ----- -0.042 RESID 231 (R): 2.435 0.168 ----- ----- ----- 0.341 RESID 232 (G): 5.014 ----- ----- ----- ----- 0.500 RESID 233 (A): 1.394 -0.300 ----- ----- ----- 0.677 DATA CS_STAT_INFO N RMS: 3.116 ppm Count: 130 Average Difference: -0.645 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 146 Average Difference: 0.024 +/- 0.359 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: 0.682 ppm Count: 129 Average Difference: -0.162 +/- 0.665 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 112.160 -1.570 RESID 93 (G): H 8.400 8.400 8.033 0.367 RESID 94 (L): N 121.810 121.810 122.191 -0.381 RESID 94 (L): HA 4.340 4.340 4.439 -0.099 RESID 94 (L): H 8.090 8.090 8.305 -0.215 RESID 95 (V): N 123.560 123.560 123.196 0.364 RESID 95 (V): HA 4.360 4.360 4.225 0.135 RESID 95 (V): H 8.190 8.190 8.316 -0.126 RESID 96 (P): HA 4.380 4.380 4.515 -0.135 RESID 97 (R): N 122.050 122.050 123.503 -1.453 RESID 97 (R): HA 4.300 4.300 4.575 -0.275 RESID 97 (R): H 8.480 8.480 8.061 0.419 RESID 98 (G): N 110.210 110.210 110.249 -0.039 RESID 98 (G): H 8.460 8.460 8.472 -0.012 RESID 99 (S): N 115.420 115.420 116.608 -1.188 RESID 99 (S): HA 4.410 4.410 4.354 0.056 RESID 99 (S): H 8.210 8.210 8.300 -0.090 RESID 100 (H): N 120.680 120.680 118.523 2.157 RESID 100 (H): HA 4.690 4.690 4.518 0.172 RESID 100 (H): H 8.590 8.590 8.448 0.142 RESID 101 (M): N 121.820 121.820 117.339 4.481 RESID 101 (M): HA 4.460 4.460 4.299 0.161 RESID 101 (M): H 8.360 8.360 8.008 0.352 RESID 102 (S): N 117.190 117.190 113.941 3.249 RESID 102 (S): HA 4.440 4.440 4.255 0.185 RESID 102 (S): H 8.400 8.400 7.679 0.721 RESID 103 (N): N 121.040 121.040 117.769 3.271 RESID 103 (N): HA 4.710 4.710 4.384 0.326 RESID 103 (N): H 8.460 8.460 7.859 0.601 RESID 104 (K): N 122.780 122.780 119.720 3.060 RESID 104 (K): HA 4.580 4.580 4.168 0.412 RESID 104 (K): H 8.260 8.260 8.081 0.179 RESID 105 (P): HA 4.440 4.440 4.460 -0.020 RESID 106 (S): N 117.000 117.000 118.414 -1.414 RESID 106 (S): HA 4.420 4.420 4.703 -0.283 RESID 106 (S): H 8.460 8.460 8.258 0.202 RESID 107 (K): N 124.200 124.200 120.816 3.384 RESID 107 (K): HA 4.600 4.600 4.707 -0.107 RESID 107 (K): H 8.340 8.340 8.372 -0.032 RESID 108 (P): HA 4.410 4.410 4.398 0.012 RESID 109 (K): N 122.080 122.080 126.312 -4.232 RESID 109 (K): HA 4.330 4.330 4.562 -0.232 RESID 109 (K): H 8.520 8.520 8.076 0.444 RESID 110 (T): N 115.310 115.310 117.543 -2.233 RESID 110 (T): HA 4.320 4.320 4.479 -0.159 RESID 110 (T): H 8.140 8.140 8.396 -0.256 RESID 111 (N): N 121.370 121.370 124.050 -2.680 RESID 111 (N): HA 4.710 4.710 4.688 0.022 RESID 111 (N): H 8.540 8.540 8.856 -0.316 RESID 112 (M): N 121.230 121.230 120.341 0.889 RESID 112 (M): HA 4.430 4.430 4.208 0.222 RESID 112 (M): H 8.350 8.350 8.326 0.024 RESID 113 (K): N 122.470 122.470 117.749 4.721 RESID 113 (K): HA 4.240 4.240 4.002 0.238 RESID 113 (K): H 8.300 8.300 8.569 -0.269 RESID 114 (H): N 120.610 120.610 115.801 4.809 RESID 114 (H): HA 4.680 4.680 4.599 0.081 RESID 114 (H): H 8.500 8.500 7.705 0.795 RESID 115 (V): N 122.720 122.720 120.895 1.825 RESID 115 (V): HA 4.090 4.090 4.244 -0.154 RESID 115 (V): H 8.180 8.180 7.653 0.527 RESID 116 (A): N 128.260 128.260 127.674 0.586 RESID 116 (A): HA 4.290 4.290 4.560 -0.270 RESID 116 (A): H 8.460 8.460 7.913 0.547 RESID 117 (G): N 108.680 108.680 107.997 0.683 RESID 117 (G): H 8.370 8.370 10.059 -1.689 RESID 118 (A): N 123.850 123.850 124.954 -1.104 RESID 118 (A): HA 4.280 4.280 4.582 -0.302 RESID 118 (A): H 8.150 8.150 8.155 -0.005 RESID 119 (A): N 123.270 123.270 124.481 -1.211 RESID 119 (A): HA 4.260 4.260 4.696 -0.436 RESID 119 (A): H 8.290 8.290 8.296 -0.006 RESID 120 (A): N 123.360 123.360 124.558 -1.198 RESID 120 (A): HA 4.260 4.260 4.756 -0.496 RESID 120 (A): H 8.210 8.210 8.440 -0.230 RESID 121 (A): N 123.300 123.300 124.010 -0.710 RESID 121 (A): HA 4.280 4.280 4.442 -0.162 RESID 121 (A): H 8.230 8.230 8.510 -0.280 RESID 122 (G): N 107.910 107.910 109.959 -2.049 RESID 122 (G): H 8.270 8.270 8.479 -0.209 RESID 123 (A): N 123.520 123.520 125.218 -1.698 RESID 123 (A): HA 4.340 4.340 4.224 0.116 RESID 123 (A): H 8.060 8.060 8.117 -0.057 RESID 124 (V): N 119.560 119.560 118.419 1.141 RESID 124 (V): HA 4.110 4.110 3.733 0.377 RESID 124 (V): H 8.120 8.120 8.297 -0.177 RESID 125 (V): N 124.580 124.580 118.375 6.205 RESID 125 (V): HA 4.070 4.070 3.865 0.205 RESID 125 (V): H 8.260 8.260 7.928 0.332 RESID 126 (G): N 113.250 113.250 108.047 5.203 RESID 126 (G): H 8.550 8.550 8.072 0.478 RESID 127 (G): N 108.350 108.350 107.468 0.882 RESID 127 (G): H 8.260 8.260 8.086 0.174 RESID 128 (L): N 121.710 121.710 120.794 0.916 RESID 128 (L): HA 4.340 4.340 4.621 -0.281 RESID 128 (L): H 8.190 8.190 7.447 0.743 RESID 129 (G): N 109.720 109.720 107.840 1.880 RESID 129 (G): H 8.520 8.520 7.664 0.856 RESID 130 (G): N 109.150 109.150 110.702 -1.552 RESID 130 (G): H 8.360 8.360 8.464 -0.104 RESID 131 (Y): N 117.850 117.850 118.985 -1.135 RESID 131 (Y): HA 4.420 4.420 4.518 -0.098 RESID 131 (Y): H 7.800 7.800 7.735 0.065 RESID 132 (M): N 121.240 121.240 120.042 1.198 RESID 132 (M): HA 4.500 4.500 4.527 -0.027 RESID 132 (M): H 9.100 9.100 8.466 0.634 RESID 133 (L): N 121.250 121.250 120.329 0.921 RESID 133 (L): HA 4.510 4.510 4.591 -0.081 RESID 133 (L): H 8.060 8.060 7.662 0.398 RESID 134 (G): N 114.950 114.950 111.978 2.972 RESID 134 (G): H 9.380 9.380 8.798 0.582 RESID 135 (S): N 113.120 113.120 115.449 -2.329 RESID 135 (S): HA 4.430 4.430 4.868 -0.438 RESID 135 (S): H 8.290 8.290 8.247 0.043 RESID 136 (V): N 121.990 121.990 118.599 3.391 RESID 136 (V): HA 4.020 4.020 4.387 -0.367 RESID 136 (V): H 8.460 8.460 8.452 0.008 RESID 137 (M): N 126.190 126.190 123.246 2.944 RESID 137 (M): HA 4.760 4.760 4.192 0.568 RESID 137 (M): H 8.850 8.850 7.752 1.098 RESID 138 (S): N 116.250 116.250 116.724 -0.474 RESID 138 (S): HA 4.310 4.310 4.579 -0.269 RESID 138 (S): H 8.400 8.400 8.239 0.161 RESID 139 (R): N 126.250 126.250 122.465 3.785 RESID 139 (R): HA 4.380 4.380 4.466 -0.086 RESID 139 (R): H 8.620 8.620 8.391 0.229 RESID 140 (P): HA 4.360 4.360 4.774 -0.414 RESID 141 (L): N 125.260 125.260 120.903 4.357 RESID 141 (L): HA 4.560 4.560 4.371 0.189 RESID 141 (L): H 8.690 8.690 7.954 0.736 RESID 142 (I): N 122.170 122.170 116.849 5.321 RESID 142 (I): HA 3.920 3.920 3.629 0.291 RESID 142 (I): H 6.950 6.950 7.605 -0.655 RESID 143 (H): N 121.910 121.910 116.470 5.440 RESID 143 (H): HA 4.920 4.920 4.223 0.697 RESID 143 (H): H 8.310 8.310 8.148 0.162 RESID 144 (F): N 125.270 125.270 117.655 7.615 RESID 144 (F): HA 4.210 4.210 4.087 0.123 RESID 144 (F): H 10.300 10.300 8.180 2.120 RESID 145 (G): N 108.720 108.720 105.637 3.083 RESID 145 (G): H 9.020 9.020 8.014 1.006 RESID 146 (N): N 114.380 114.380 119.269 -4.889 RESID 146 (N): HA 4.850 4.850 4.986 -0.136 RESID 146 (N): H 7.260 7.260 7.999 -0.739 RESID 147 (D): N 123.380 123.380 120.895 2.485 RESID 147 (D): HA 4.420 4.420 4.614 -0.194 RESID 147 (D): H 8.960 8.960 8.927 0.033 RESID 148 (Y): N 120.140 120.140 120.865 -0.725 RESID 148 (Y): HA 4.200 4.200 4.330 -0.130 RESID 148 (Y): H 8.370 8.370 8.180 0.190 RESID 149 (E): N 119.660 119.660 118.029 1.631 RESID 149 (E): HA 3.520 3.520 2.914 0.606 RESID 149 (E): H 8.320 8.320 8.418 -0.098 RESID 150 (D): N 118.310 118.310 119.673 -1.363 RESID 150 (D): HA 4.670 4.670 4.716 -0.046 RESID 150 (D): H 7.970 7.970 7.618 0.352 RESID 151 (R): N 120.130 120.130 120.565 -0.435 RESID 151 (R): HA 3.990 3.990 4.211 -0.221 RESID 151 (R): H 8.080 8.080 8.069 0.011 RESID 152 (Y): N 121.200 121.200 119.575 1.625 RESID 152 (Y): HA 3.830 3.830 4.266 -0.436 RESID 152 (Y): H 8.460 8.460 8.383 0.077 RESID 153 (Y): N 119.240 119.240 121.296 -2.056 RESID 153 (Y): HA 4.280 4.280 4.266 0.014 RESID 153 (Y): H 8.830 8.830 8.520 0.310 RESID 154 (R): N 116.810 116.810 117.892 -1.082 RESID 154 (R): HA 3.670 3.670 3.775 -0.105 RESID 154 (R): H 7.620 7.620 7.674 -0.054 RESID 155 (E): N 115.700 115.700 118.606 -2.906 RESID 155 (E): HA 4.080 4.080 4.250 -0.170 RESID 155 (E): H 7.980 7.980 7.684 0.296 RESID 156 (N): N 115.130 115.130 117.070 -1.940 RESID 156 (N): HA 4.590 4.590 4.467 0.123 RESID 156 (N): H 7.560 7.560 8.227 -0.667 RESID 157 (M): N 120.070 120.070 120.334 -0.264 RESID 157 (M): HA 3.650 3.650 4.140 -0.490 RESID 157 (M): H 7.570 7.570 7.200 0.370 RESID 158 (Y): N 114.540 114.540 114.734 -0.194 RESID 158 (Y): HA 4.200 4.200 4.338 -0.138 RESID 158 (Y): H 7.560 7.560 7.932 -0.372 RESID 159 (R): N 118.870 118.870 117.955 0.915 RESID 159 (R): HA 4.060 4.060 3.665 0.395 RESID 159 (R): H 7.550 7.550 7.432 0.118 RESID 160 (Y): N 120.320 120.320 112.477 7.843 RESID 160 (Y): HA 4.950 4.950 4.878 0.072 RESID 160 (Y): H 7.450 7.450 6.996 0.454 RESID 161 (P): HA 4.400 4.400 4.655 -0.255 RESID 162 (N): N 115.510 115.510 115.387 0.123 RESID 162 (N): HA 4.640 4.640 4.818 -0.178 RESID 162 (N): H 8.540 8.540 8.521 0.019 RESID 163 (Q): N 112.990 112.990 117.664 -4.674 RESID 163 (Q): HA 4.510 4.510 4.554 -0.044 RESID 163 (Q): H 7.300 7.300 7.550 -0.250 RESID 164 (V): N 112.650 112.650 124.176 -11.526 RESID 164 (V): HA 4.910 4.910 3.866 1.044 RESID 164 (V): H 8.590 8.590 8.453 0.137 RESID 165 (Y): N 121.200 121.200 125.966 -4.766 RESID 165 (Y): HA 5.560 5.560 4.468 1.092 RESID 165 (Y): H 8.440 8.440 7.879 0.561 RESID 166 (Y): N 111.090 111.090 120.199 -9.109 RESID 166 (Y): HA 4.800 4.800 4.897 -0.097 RESID 166 (Y): H 8.580 8.580 8.723 -0.143 RESID 168 (P): HA 4.580 4.580 4.667 -0.087 RESID 169 (V): N 119.110 119.110 120.487 -1.377 RESID 169 (V): HA 4.230 4.230 4.475 -0.245 RESID 169 (V): H 8.580 8.580 7.877 0.703 RESID 171 (Q): N 120.290 120.290 119.398 0.892 RESID 171 (Q): HA 4.420 4.420 4.010 0.410 RESID 171 (Q): H 7.940 7.940 8.243 -0.303 RESID 174 (N): N 113.430 113.430 120.518 -7.088 RESID 175 (Q): N 119.880 119.880 126.118 -6.238 RESID 175 (Q): H 8.620 8.620 8.328 0.292 RESID 176 (N): N 117.320 117.320 117.538 -0.218 RESID 176 (N): HA 4.210 4.210 4.366 -0.156 RESID 176 (N): H 8.410 8.410 8.670 -0.260 RESID 177 (N): N 118.520 118.520 117.147 1.373 RESID 177 (N): HA 4.560 4.560 4.574 -0.014 RESID 177 (N): H 8.580 8.580 8.372 0.208 RESID 179 (V): N 120.290 120.290 116.176 4.114 RESID 179 (V): HA 3.440 3.440 3.755 -0.315 RESID 179 (V): H 8.900 8.900 7.613 1.287 RESID 180 (H): N 116.690 116.690 120.309 -3.619 RESID 180 (H): HA 4.320 4.320 4.140 0.180 RESID 180 (H): H 8.380 8.380 7.881 0.499 RESID 181 (D): N 118.460 118.460 118.271 0.189 RESID 181 (D): HA 4.550 4.550 4.434 0.116 RESID 181 (D): H 7.480 7.480 7.998 -0.518 RESID 182 (C): N 119.160 119.160 120.530 -1.370 RESID 182 (C): HA 4.690 4.690 4.183 0.507 RESID 182 (C): H 8.070 8.070 7.718 0.352 RESID 183 (V): N 124.520 124.520 120.009 4.511 RESID 183 (V): HA 3.660 3.660 3.788 -0.128 RESID 183 (V): H 9.200 9.200 7.957 1.243 RESID 184 (N): N 116.560 116.560 119.594 -3.034 RESID 184 (N): HA 4.300 4.300 4.456 -0.156 RESID 184 (N): H 7.650 7.650 7.868 -0.218 RESID 185 (I): N 117.930 117.930 118.592 -0.662 RESID 185 (I): HA 3.760 3.760 3.762 -0.002 RESID 185 (I): H 8.600 8.600 7.608 0.992 RESID 186 (T): N 118.220 118.220 115.220 3.000 RESID 186 (T): HA 4.070 4.070 4.160 -0.090 RESID 186 (T): H 8.150 8.150 7.590 0.560 RESID 187 (V): N 120.970 120.970 121.683 -0.713 RESID 187 (V): HA 3.590 3.590 3.623 -0.033 RESID 187 (V): H 8.780 8.780 7.359 1.421 RESID 188 (K): N 121.550 121.550 118.594 2.956 RESID 188 (K): HA 4.040 4.040 3.975 0.065 RESID 188 (K): H 7.870 7.870 8.174 -0.304 RESID 189 (Q): N 117.000 117.000 118.692 -1.692 RESID 189 (Q): HA 4.040 4.040 4.089 -0.049 RESID 189 (Q): H 8.520 8.520 8.259 0.261 RESID 190 (H): N 118.710 118.710 120.233 -1.523 RESID 190 (H): HA 4.580 4.580 4.207 0.373 RESID 190 (H): H 8.310 8.310 8.178 0.132 RESID 191 (T): N 113.400 113.400 113.344 0.056 RESID 191 (T): HA 4.080 4.080 3.901 0.179 RESID 191 (T): H 8.250 8.250 7.491 0.759 RESID 192 (V): N 122.660 122.660 120.457 2.203 RESID 192 (V): HA 3.940 3.940 3.639 0.301 RESID 192 (V): H 8.060 8.060 7.470 0.590 RESID 193 (T): N 115.560 115.560 112.658 2.902 RESID 193 (T): HA 4.130 4.130 4.164 -0.034 RESID 193 (T): H 8.190 8.190 8.014 0.176 RESID 194 (T): N 115.140 115.140 116.598 -1.458 RESID 194 (T): HA 4.080 4.080 4.317 -0.237 RESID 194 (T): H 7.970 7.970 7.361 0.609 RESID 195 (T): N 117.160 117.160 112.802 4.358 RESID 195 (T): HA 4.370 4.370 4.033 0.337 RESID 195 (T): H 8.170 8.170 7.481 0.689 RESID 196 (T): N 116.530 116.530 113.994 2.536 RESID 196 (T): HA 4.180 4.180 4.051 0.129 RESID 196 (T): H 7.940 7.940 7.726 0.214 RESID 197 (K): N 120.250 120.250 118.706 1.544 RESID 197 (K): HA 4.360 4.360 4.358 0.002 RESID 197 (K): H 7.620 7.620 7.766 -0.146 RESID 198 (G): N 108.170 108.170 107.253 0.917 RESID 198 (G): H 7.980 7.980 8.129 -0.149 RESID 199 (E): N 120.080 120.080 120.203 -0.123 RESID 199 (E): HA 4.270 4.270 4.203 0.067 RESID 199 (E): H 7.580 7.580 8.220 -0.640 RESID 200 (N): N 119.220 119.220 118.998 0.222 RESID 200 (N): HA 4.700 4.700 4.602 0.098 RESID 200 (N): H 8.460 8.460 7.913 0.547 RESID 201 (F): N 121.600 121.600 120.698 0.902 RESID 201 (F): HA 5.230 5.230 4.474 0.756 RESID 201 (F): H 8.620 8.620 7.530 1.090 RESID 202 (T): N 115.650 115.650 112.499 3.151 RESID 202 (T): HA 4.620 4.620 4.481 0.139 RESID 202 (T): H 9.630 9.630 8.206 1.424 RESID 203 (E): N 119.650 119.650 119.758 -0.108 RESID 203 (E): HA 4.030 4.030 4.187 -0.157 RESID 203 (E): H 9.090 9.090 9.006 0.084 RESID 204 (T): N 116.320 116.320 114.282 2.038 RESID 204 (T): HA 3.780 3.780 4.197 -0.417 RESID 204 (T): H 7.910 7.910 7.669 0.241 RESID 205 (D): N 119.310 119.310 122.926 -3.616 RESID 205 (D): HA 4.510 4.510 4.572 -0.062 RESID 205 (D): H 7.480 7.480 7.644 -0.164 RESID 206 (I): N 118.740 118.740 118.187 0.553 RESID 206 (I): HA 3.410 3.410 3.522 -0.112 RESID 206 (I): H 8.060 8.060 7.599 0.461 RESID 207 (K): N 119.370 119.370 119.284 0.086 RESID 207 (K): HA 4.030 4.030 3.991 0.039 RESID 207 (K): H 7.770 7.770 7.676 0.094 RESID 208 (I): N 119.650 119.650 119.701 -0.051 RESID 208 (I): HA 3.600 3.600 3.853 -0.253 RESID 208 (I): H 7.980 7.980 7.225 0.755 RESID 209 (M): N 119.140 119.140 118.169 0.971 RESID 209 (M): HA 3.440 3.440 3.760 -0.320 RESID 209 (M): H 8.790 8.790 7.847 0.943 RESID 210 (E): N 117.300 117.300 118.800 -1.500 RESID 210 (E): HA 3.610 3.610 3.927 -0.317 RESID 210 (E): H 8.570 8.570 7.714 0.856 RESID 211 (R): N 117.920 117.920 119.157 -1.237 RESID 211 (R): HA 4.160 4.160 4.078 0.082 RESID 211 (R): H 7.190 7.190 7.860 -0.670 RESID 212 (V): N 120.210 120.210 117.823 2.387 RESID 212 (V): HA 3.470 3.470 3.659 -0.189 RESID 212 (V): H 8.290 8.290 7.890 0.400 RESID 213 (V): N 119.480 119.480 119.939 -0.459 RESID 213 (V): HA 3.630 3.630 3.709 -0.079 RESID 213 (V): H 9.100 9.100 7.836 1.264 RESID 214 (E): N 121.370 121.370 119.233 2.137 RESID 214 (E): HA 3.540 3.540 4.022 -0.482 RESID 214 (E): H 8.080 8.080 7.756 0.324 RESID 215 (Q): N 114.730 114.730 118.403 -3.673 RESID 215 (Q): HA 3.940 3.940 4.188 -0.248 RESID 215 (Q): H 7.100 7.100 8.007 -0.907 RESID 216 (M): N 119.520 119.520 118.838 0.682 RESID 216 (M): HA 4.110 4.110 4.263 -0.153 RESID 216 (M): H 7.940 7.940 8.154 -0.214 RESID 217 (C): N 119.170 119.170 118.253 0.917 RESID 217 (C): HA 4.360 4.360 4.287 0.073 RESID 217 (C): H 9.290 9.290 7.822 1.468 RESID 218 (I): N 123.870 123.870 120.067 3.803 RESID 218 (I): HA 3.490 3.490 3.696 -0.206 RESID 218 (I): H 8.310 8.310 7.613 0.697 RESID 219 (T): N 118.570 118.570 114.641 3.929 RESID 219 (T): HA 3.890 3.890 4.073 -0.183 RESID 219 (T): H 8.070 8.070 7.601 0.469 RESID 220 (Q): N 122.480 122.480 121.251 1.229 RESID 220 (Q): HA 3.620 3.620 4.151 -0.531 RESID 220 (Q): H 8.780 8.780 7.813 0.967 RESID 221 (Y): N 120.580 120.580 121.576 -0.996 RESID 221 (Y): HA 2.880 2.880 3.914 -1.034 RESID 221 (Y): H 8.600 8.600 7.838 0.762 RESID 222 (Q): N 119.960 119.960 117.327 2.633 RESID 222 (Q): HA 3.710 3.710 3.745 -0.035 RESID 222 (Q): H 8.210 8.210 7.839 0.371 RESID 223 (R): N 119.030 119.030 120.060 -1.030 RESID 223 (R): HA 3.950 3.950 3.852 0.098 RESID 223 (R): H 8.030 8.030 7.638 0.392 RESID 224 (E): N 117.750 117.750 116.900 0.850 RESID 224 (E): HA 4.010 4.010 3.978 0.032 RESID 224 (E): H 8.300 8.300 7.458 0.842 RESID 225 (S): N 115.030 115.030 116.475 -1.445 RESID 225 (S): HA 3.950 3.950 3.857 0.093 RESID 225 (S): H 8.310 8.310 8.145 0.165 RESID 226 (Q): N 120.360 120.360 121.011 -0.651 RESID 226 (Q): HA 4.130 4.130 3.817 0.313 RESID 226 (Q): H 7.620 7.620 8.336 -0.716 RESID 227 (A): N 121.010 121.010 122.202 -1.192 RESID 227 (A): HA 4.140 4.140 4.071 0.069 RESID 227 (A): H 7.590 7.590 7.605 -0.015 RESID 228 (Y): N 118.650 118.650 119.587 -0.937 RESID 228 (Y): HA 4.210 4.210 4.232 -0.022 RESID 228 (Y): H 7.910 7.910 7.689 0.221 RESID 229 (Y): N 118.580 118.580 118.171 0.409 RESID 229 (Y): HA 4.340 4.340 3.951 0.389 RESID 229 (Y): H 7.860 7.860 8.604 -0.744 RESID 230 (Q): N 119.830 119.830 117.465 2.365 RESID 230 (Q): HA 4.210 4.210 4.056 0.154 RESID 230 (Q): H 7.910 7.910 8.044 -0.134 RESID 231 (R): N 120.880 120.880 120.074 0.806 RESID 231 (R): HA 4.240 4.240 4.144 0.096 RESID 231 (R): H 7.970 7.970 7.963 0.007 RESID 232 (G): N 109.490 109.490 105.224 4.266 RESID 232 (G): H 8.240 8.240 7.317 0.923 RESID 233 (A): N 124.110 124.110 123.197 0.913 RESID 233 (A): HA 4.340 4.340 4.391 -0.051 RESID 233 (A): H 8.070 8.070 7.798 0.272 N HA C CA CB H RESID 94 (L): -0.381 -0.099 ----- ----- ----- -0.215 RESID 95 (V): 0.364 0.135 ----- ----- ----- -0.126 RESID 96 (P): ----- -0.135 ----- ----- ----- ----- RESID 97 (R): -1.453 -0.275 ----- ----- ----- 0.419 RESID 98 (G): -0.039 ----- ----- ----- ----- -0.012 RESID 99 (S): -1.188 0.056 ----- ----- ----- -0.090 RESID 100 (H): 2.157 0.172 ----- ----- ----- 0.142 RESID 101 (M): 4.481 0.161 ----- ----- ----- 0.352 RESID 102 (S): 3.249 0.185 ----- ----- ----- 0.721 RESID 103 (N): 3.271 0.326 ----- ----- ----- 0.601 RESID 104 (K): 3.060 0.412 ----- ----- ----- 0.179 RESID 105 (P): ----- -0.020 ----- ----- ----- ----- RESID 106 (S): -1.414 -0.283 ----- ----- ----- 0.202 RESID 107 (K): 3.384 -0.107 ----- ----- ----- -0.032 RESID 108 (P): ----- 0.012 ----- ----- ----- ----- RESID 109 (K): -4.232 -0.232 ----- ----- ----- 0.444 RESID 110 (T): -2.233 -0.159 ----- ----- ----- -0.256 RESID 111 (N): -2.680 0.022 ----- ----- ----- -0.316 RESID 112 (M): 0.889 0.222 ----- ----- ----- 0.024 RESID 113 (K): 4.721 0.238 ----- ----- ----- -0.269 RESID 114 (H): 4.809 0.081 ----- ----- ----- 0.795 RESID 115 (V): 1.825 -0.154 ----- ----- ----- 0.527 RESID 116 (A): 0.586 -0.270 ----- ----- ----- 0.547 RESID 117 (G): 0.683 ----- ----- ----- ----- -1.689 RESID 118 (A): -1.104 -0.302 ----- ----- ----- -0.005 RESID 119 (A): -1.211 -0.436 ----- ----- ----- -0.006 RESID 120 (A): -1.198 -0.496 ----- ----- ----- -0.230 RESID 121 (A): -0.710 -0.162 ----- ----- ----- -0.280 RESID 122 (G): -2.049 ----- ----- ----- ----- -0.209 RESID 123 (A): -1.698 0.116 ----- ----- ----- -0.057 RESID 124 (V): 1.141 0.377 ----- ----- ----- -0.177 RESID 125 (V): 6.205 0.205 ----- ----- ----- 0.332 RESID 126 (G): 5.203 ----- ----- ----- ----- 0.478 RESID 127 (G): 0.882 ----- ----- ----- ----- 0.174 RESID 128 (L): 0.916 -0.281 ----- ----- ----- 0.743 RESID 129 (G): 1.880 ----- ----- ----- ----- 0.856 RESID 130 (G): -1.552 ----- ----- ----- ----- -0.104 RESID 131 (Y): -1.135 -0.098 ----- ----- ----- 0.065 RESID 132 (M): 1.198 -0.027 ----- ----- ----- 0.634 RESID 133 (L): 0.921 -0.081 ----- ----- ----- 0.398 RESID 134 (G): 2.972 ----- ----- ----- ----- 0.582 RESID 135 (S): -2.329 -0.438 ----- ----- ----- 0.043 RESID 136 (V): 3.391 -0.367 ----- ----- ----- 0.008 RESID 137 (M): 2.944 0.568 ----- ----- ----- 1.098 RESID 138 (S): -0.474 -0.269 ----- ----- ----- 0.161 RESID 139 (R): 3.785 -0.086 ----- ----- ----- 0.229 RESID 140 (P): ----- -0.414 ----- ----- ----- ----- RESID 141 (L): 4.357 0.189 ----- ----- ----- 0.736 RESID 142 (I): 5.321 0.291 ----- ----- ----- -0.655 RESID 143 (H): 5.440 0.697 ----- ----- ----- 0.162 RESID 144 (F): 7.615 0.123 ----- ----- ----- 2.120 RESID 145 (G): 3.083 ----- ----- ----- ----- 1.006 RESID 146 (N): -4.889 -0.136 ----- ----- ----- -0.739 RESID 147 (D): 2.485 -0.194 ----- ----- ----- 0.033 RESID 148 (Y): -0.725 -0.130 ----- ----- ----- 0.190 RESID 149 (E): 1.631 0.606 ----- ----- ----- -0.098 RESID 150 (D): -1.363 -0.046 ----- ----- ----- 0.352 RESID 151 (R): -0.435 -0.221 ----- ----- ----- 0.011 RESID 152 (Y): 1.625 -0.436 ----- ----- ----- 0.077 RESID 153 (Y): -2.056 0.014 ----- ----- ----- 0.310 RESID 154 (R): -1.082 -0.105 ----- ----- ----- -0.054 RESID 155 (E): -2.906 -0.170 ----- ----- ----- 0.296 RESID 156 (N): -1.940 0.123 ----- ----- ----- -0.667 RESID 157 (M): -0.264 -0.490 ----- ----- ----- 0.370 RESID 158 (Y): -0.194 -0.138 ----- ----- ----- -0.372 RESID 159 (R): 0.915 0.395 ----- ----- ----- 0.118 RESID 160 (Y): 7.843 0.072 ----- ----- ----- 0.454 RESID 161 (P): ----- -0.255 ----- ----- ----- ----- RESID 162 (N): 0.123 -0.178 ----- ----- ----- 0.019 RESID 163 (Q): -4.674 -0.044 ----- ----- ----- -0.250 RESID 164 (V): -11.526 1.044 ----- ----- ----- 0.137 RESID 165 (Y): -4.766 1.092 ----- ----- ----- 0.561 RESID 166 (Y): -9.109 -0.097 ----- ----- ----- -0.143 RESID 168 (P): ----- -0.087 ----- ----- ----- ----- RESID 169 (V): -1.377 -0.245 ----- ----- ----- 0.703 RESID 171 (Q): 0.892 0.410 ----- ----- ----- -0.303 RESID 174 (N): -7.088 ----- ----- ----- ----- ----- RESID 175 (Q): -6.238 ----- ----- ----- ----- 0.292 RESID 176 (N): -0.218 -0.156 ----- ----- ----- -0.260 RESID 177 (N): 1.373 -0.014 ----- ----- ----- 0.208 RESID 179 (V): 4.114 -0.315 ----- ----- ----- 1.287 RESID 180 (H): -3.619 0.180 ----- ----- ----- 0.499 RESID 181 (D): 0.189 0.116 ----- ----- ----- -0.518 RESID 182 (C): -1.370 0.507 ----- ----- ----- 0.352 RESID 183 (V): 4.511 -0.128 ----- ----- ----- 1.243 RESID 184 (N): -3.034 -0.156 ----- ----- ----- -0.218 RESID 185 (I): -0.662 -0.002 ----- ----- ----- 0.992 RESID 186 (T): 3.000 -0.090 ----- ----- ----- 0.560 RESID 187 (V): -0.713 -0.033 ----- ----- ----- 1.421 RESID 188 (K): 2.956 0.065 ----- ----- ----- -0.304 RESID 189 (Q): -1.692 -0.049 ----- ----- ----- 0.261 RESID 190 (H): -1.523 0.373 ----- ----- ----- 0.132 RESID 191 (T): 0.056 0.179 ----- ----- ----- 0.759 RESID 192 (V): 2.203 0.301 ----- ----- ----- 0.590 RESID 193 (T): 2.902 -0.034 ----- ----- ----- 0.176 RESID 194 (T): -1.458 -0.237 ----- ----- ----- 0.609 RESID 195 (T): 4.358 0.337 ----- ----- ----- 0.689 RESID 196 (T): 2.536 0.129 ----- ----- ----- 0.214 RESID 197 (K): 1.544 0.002 ----- ----- ----- -0.146 RESID 198 (G): 0.917 ----- ----- ----- ----- -0.149 RESID 199 (E): -0.123 0.067 ----- ----- ----- -0.640 RESID 200 (N): 0.222 0.098 ----- ----- ----- 0.547 RESID 201 (F): 0.902 0.756 ----- ----- ----- 1.090 RESID 202 (T): 3.151 0.139 ----- ----- ----- 1.424 RESID 203 (E): -0.108 -0.157 ----- ----- ----- 0.084 RESID 204 (T): 2.038 -0.417 ----- ----- ----- 0.241 RESID 205 (D): -3.616 -0.062 ----- ----- ----- -0.164 RESID 206 (I): 0.553 -0.112 ----- ----- ----- 0.461 RESID 207 (K): 0.086 0.039 ----- ----- ----- 0.094 RESID 208 (I): -0.051 -0.253 ----- ----- ----- 0.755 RESID 209 (M): 0.971 -0.320 ----- ----- ----- 0.943 RESID 210 (E): -1.500 -0.317 ----- ----- ----- 0.856 RESID 211 (R): -1.237 0.082 ----- ----- ----- -0.670 RESID 212 (V): 2.387 -0.189 ----- ----- ----- 0.400 RESID 213 (V): -0.459 -0.079 ----- ----- ----- 1.264 RESID 214 (E): 2.137 -0.482 ----- ----- ----- 0.324 RESID 215 (Q): -3.673 -0.248 ----- ----- ----- -0.907 RESID 216 (M): 0.682 -0.153 ----- ----- ----- -0.214 RESID 217 (C): 0.917 0.073 ----- ----- ----- 1.468 RESID 218 (I): 3.803 -0.206 ----- ----- ----- 0.697 RESID 219 (T): 3.929 -0.183 ----- ----- ----- 0.469 RESID 220 (Q): 1.229 -0.531 ----- ----- ----- 0.967 RESID 221 (Y): -0.996 -1.034 ----- ----- ----- 0.762 RESID 222 (Q): 2.633 -0.035 ----- ----- ----- 0.371 RESID 223 (R): -1.030 0.098 ----- ----- ----- 0.392 RESID 224 (E): 0.850 0.032 ----- ----- ----- 0.842 RESID 225 (S): -1.445 0.093 ----- ----- ----- 0.165 RESID 226 (Q): -0.651 0.313 ----- ----- ----- -0.716 RESID 227 (A): -1.192 0.069 ----- ----- ----- -0.015 RESID 228 (Y): -0.937 -0.022 ----- ----- ----- 0.221 RESID 229 (Y): 0.409 0.389 ----- ----- ----- -0.744 RESID 230 (Q): 2.365 0.154 ----- ----- ----- -0.134 RESID 231 (R): 0.806 0.096 ----- ----- ----- 0.007 RESID 232 (G): 4.266 ----- ----- ----- ----- 0.923 RESID 233 (A): 0.913 -0.051 ----- ----- ----- 0.272 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 130 Average Difference: -0.397 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 146 Average Difference: 0.004 +/- 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: 0.597 ppm Count: 129 Average Difference: -0.248 +/- 0.545 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 111.197 -0.607 RESID 93 (G): H 8.400 8.400 8.008 0.392 RESID 94 (L): N 121.810 121.810 121.687 0.123 RESID 94 (L): HA 4.340 4.340 4.763 -0.423 RESID 94 (L): H 8.090 8.090 7.838 0.252 RESID 95 (V): N 123.560 123.560 123.568 -0.008 RESID 95 (V): HA 4.360 4.360 4.401 -0.041 RESID 95 (V): H 8.190 8.190 8.523 -0.333 RESID 96 (P): HA 4.380 4.380 4.637 -0.257 RESID 97 (R): N 122.050 122.050 117.592 4.458 RESID 97 (R): HA 4.300 4.300 4.859 -0.559 RESID 97 (R): H 8.480 8.480 8.778 -0.298 RESID 98 (G): N 110.210 110.210 109.176 1.034 RESID 98 (G): H 8.460 8.460 8.381 0.079 RESID 99 (S): N 115.420 115.420 116.162 -0.742 RESID 99 (S): HA 4.410 4.410 4.390 0.020 RESID 99 (S): H 8.210 8.210 8.352 -0.142 RESID 100 (H): N 120.680 120.680 118.636 2.044 RESID 100 (H): HA 4.690 4.690 4.608 0.082 RESID 100 (H): H 8.590 8.590 8.372 0.218 RESID 101 (M): N 121.820 121.820 119.256 2.564 RESID 101 (M): HA 4.460 4.460 4.192 0.268 RESID 101 (M): H 8.360 8.360 8.189 0.171 RESID 102 (S): N 117.190 117.190 112.901 4.289 RESID 102 (S): HA 4.440 4.440 4.278 0.162 RESID 102 (S): H 8.400 8.400 8.010 0.390 RESID 103 (N): N 121.040 121.040 116.779 4.261 RESID 103 (N): HA 4.710 4.710 4.249 0.461 RESID 103 (N): H 8.460 8.460 7.971 0.489 RESID 104 (K): N 122.780 122.780 121.553 1.227 RESID 104 (K): HA 4.580 4.580 4.171 0.409 RESID 104 (K): H 8.260 8.260 8.031 0.229 RESID 105 (P): HA 4.440 4.440 4.471 -0.031 RESID 106 (S): N 117.000 117.000 116.785 0.215 RESID 106 (S): HA 4.420 4.420 4.541 -0.121 RESID 106 (S): H 8.460 8.460 8.238 0.222 RESID 107 (K): N 124.200 124.200 124.399 -0.199 RESID 107 (K): HA 4.600 4.600 4.548 0.052 RESID 107 (K): H 8.340 8.340 8.543 -0.202 RESID 108 (P): HA 4.410 4.410 4.485 -0.075 RESID 109 (K): N 122.080 122.080 120.670 1.410 RESID 109 (K): HA 4.330 4.330 4.517 -0.187 RESID 109 (K): H 8.520 8.520 8.370 0.150 RESID 110 (T): N 115.310 115.310 118.684 -3.374 RESID 110 (T): HA 4.320 4.320 4.480 -0.160 RESID 110 (T): H 8.140 8.140 8.776 -0.636 RESID 111 (N): N 121.370 121.370 120.843 0.527 RESID 111 (N): HA 4.710 4.710 4.566 0.143 RESID 111 (N): H 8.540 8.540 8.546 -0.006 RESID 112 (M): N 121.230 121.230 119.072 2.158 RESID 112 (M): HA 4.430 4.430 4.113 0.317 RESID 112 (M): H 8.350 8.350 8.102 0.248 RESID 113 (K): N 122.470 122.470 119.107 3.363 RESID 113 (K): HA 4.240 4.240 3.979 0.261 RESID 113 (K): H 8.300 8.300 7.647 0.653 RESID 114 (H): N 120.610 120.610 115.553 5.057 RESID 114 (H): HA 4.680 4.680 4.636 0.044 RESID 114 (H): H 8.500 8.500 7.714 0.786 RESID 115 (V): N 122.720 122.720 120.266 2.454 RESID 115 (V): HA 4.090 4.090 4.235 -0.145 RESID 115 (V): H 8.180 8.180 7.621 0.559 RESID 116 (A): N 128.260 128.260 127.345 0.915 RESID 116 (A): HA 4.290 4.290 4.576 -0.286 RESID 116 (A): H 8.460 8.460 8.177 0.283 RESID 117 (G): N 108.680 108.680 109.853 -1.173 RESID 117 (G): H 8.370 8.370 8.588 -0.218 RESID 118 (A): N 123.850 123.850 121.086 2.764 RESID 118 (A): HA 4.280 4.280 5.235 -0.955 RESID 118 (A): H 8.150 8.150 9.610 -1.460 RESID 119 (A): N 123.270 123.270 121.818 1.452 RESID 119 (A): HA 4.260 4.260 5.366 -1.106 RESID 119 (A): H 8.290 8.290 10.399 -2.109 RESID 120 (A): N 123.360 123.360 122.777 0.583 RESID 120 (A): HA 4.260 4.260 4.668 -0.408 RESID 120 (A): H 8.210 8.210 8.343 -0.133 RESID 121 (A): N 123.300 123.300 122.033 1.267 RESID 121 (A): HA 4.280 4.280 4.682 -0.402 RESID 121 (A): H 8.230 8.230 8.269 -0.039 RESID 122 (G): N 107.910 107.910 111.972 -4.062 RESID 122 (G): H 8.270 8.270 8.726 -0.456 RESID 123 (A): N 123.520 123.520 123.479 0.041 RESID 123 (A): HA 4.340 4.340 4.030 0.310 RESID 123 (A): H 8.060 8.060 8.220 -0.160 RESID 124 (V): N 119.560 119.560 119.082 0.478 RESID 124 (V): HA 4.110 4.110 3.694 0.416 RESID 124 (V): H 8.120 8.120 8.105 0.015 RESID 125 (V): N 124.580 124.580 118.684 5.896 RESID 125 (V): HA 4.070 4.070 3.991 0.079 RESID 125 (V): H 8.260 8.260 8.011 0.249 RESID 126 (G): N 113.250 113.250 107.709 5.541 RESID 126 (G): H 8.550 8.550 7.830 0.720 RESID 127 (G): N 108.350 108.350 108.303 0.047 RESID 127 (G): H 8.260 8.260 8.246 0.014 RESID 128 (L): N 121.710 121.710 120.528 1.182 RESID 128 (L): HA 4.340 4.340 3.903 0.437 RESID 128 (L): H 8.190 8.190 8.094 0.096 RESID 129 (G): N 109.720 109.720 105.881 3.839 RESID 129 (G): H 8.520 8.520 8.412 0.108 RESID 130 (G): N 109.150 109.150 110.498 -1.348 RESID 130 (G): H 8.360 8.360 8.217 0.143 RESID 131 (Y): N 117.850 117.850 118.501 -0.651 RESID 131 (Y): HA 4.420 4.420 4.400 0.020 RESID 131 (Y): H 7.800 7.800 7.980 -0.180 RESID 132 (M): N 121.240 121.240 120.400 0.840 RESID 132 (M): HA 4.500 4.500 4.610 -0.110 RESID 132 (M): H 9.100 9.100 8.696 0.404 RESID 133 (L): N 121.250 121.250 120.679 0.571 RESID 133 (L): HA 4.510 4.510 3.867 0.643 RESID 133 (L): H 8.060 8.060 7.524 0.536 RESID 134 (G): N 114.950 114.950 112.440 2.510 RESID 134 (G): H 9.380 9.380 8.316 1.064 RESID 135 (S): N 113.120 113.120 114.796 -1.676 RESID 135 (S): HA 4.430 4.430 4.728 -0.298 RESID 135 (S): H 8.290 8.290 8.384 -0.094 RESID 136 (V): N 121.990 121.990 117.276 4.714 RESID 136 (V): HA 4.020 4.020 4.369 -0.349 RESID 136 (V): H 8.460 8.460 8.299 0.161 RESID 137 (M): N 126.190 126.190 122.418 3.772 RESID 137 (M): HA 4.760 4.760 4.329 0.431 RESID 137 (M): H 8.850 8.850 8.134 0.716 RESID 138 (S): N 116.250 116.250 117.046 -0.796 RESID 138 (S): HA 4.310 4.310 4.637 -0.327 RESID 138 (S): H 8.400 8.400 8.099 0.301 RESID 139 (R): N 126.250 126.250 121.796 4.454 RESID 139 (R): HA 4.380 4.380 4.463 -0.083 RESID 139 (R): H 8.620 8.620 8.318 0.302 RESID 140 (P): HA 4.360 4.360 4.744 -0.384 RESID 141 (L): N 125.260 125.260 120.685 4.575 RESID 141 (L): HA 4.560 4.560 3.949 0.611 RESID 141 (L): H 8.690 8.690 7.917 0.773 RESID 142 (I): N 122.170 122.170 117.455 4.715 RESID 142 (I): HA 3.920 3.920 3.324 0.596 RESID 142 (I): H 6.950 6.950 7.386 -0.436 RESID 143 (H): N 121.910 121.910 114.616 7.294 RESID 143 (H): HA 4.920 4.920 4.166 0.754 RESID 143 (H): H 8.310 8.310 7.558 0.752 RESID 144 (F): N 125.270 125.270 119.122 6.148 RESID 144 (F): HA 4.210 4.210 4.143 0.067 RESID 144 (F): H 10.300 10.300 8.424 1.876 RESID 145 (G): N 108.720 108.720 105.330 3.390 RESID 145 (G): H 9.020 9.020 8.615 0.405 RESID 146 (N): N 114.380 114.380 118.333 -3.953 RESID 146 (N): HA 4.850 4.850 5.122 -0.272 RESID 146 (N): H 7.260 7.260 7.915 -0.655 RESID 147 (D): N 123.380 123.380 120.685 2.695 RESID 147 (D): HA 4.420 4.420 4.622 -0.202 RESID 147 (D): H 8.960 8.960 8.809 0.151 RESID 148 (Y): N 120.140 120.140 120.556 -0.416 RESID 148 (Y): HA 4.200 4.200 4.413 -0.213 RESID 148 (Y): H 8.370 8.370 8.213 0.157 RESID 149 (E): N 119.660 119.660 117.932 1.728 RESID 149 (E): HA 3.520 3.520 2.930 0.590 RESID 149 (E): H 8.320 8.320 8.274 0.046 RESID 150 (D): N 118.310 118.310 119.230 -0.920 RESID 150 (D): HA 4.670 4.670 4.679 -0.009 RESID 150 (D): H 7.970 7.970 7.530 0.440 RESID 151 (R): N 120.130 120.130 120.828 -0.698 RESID 151 (R): HA 3.990 3.990 4.151 -0.161 RESID 151 (R): H 8.080 8.080 8.046 0.034 RESID 152 (Y): N 121.200 121.200 118.760 2.440 RESID 152 (Y): HA 3.830 3.830 4.252 -0.422 RESID 152 (Y): H 8.460 8.460 8.575 -0.115 RESID 153 (Y): N 119.240 119.240 120.749 -1.509 RESID 153 (Y): HA 4.280 4.280 4.225 0.055 RESID 153 (Y): H 8.830 8.830 7.711 1.119 RESID 154 (R): N 116.810 116.810 116.827 -0.017 RESID 154 (R): HA 3.670 3.670 3.798 -0.128 RESID 154 (R): H 7.620 7.620 7.509 0.111 RESID 155 (E): N 115.700 115.700 119.592 -3.892 RESID 155 (E): HA 4.080 4.080 4.078 0.002 RESID 155 (E): H 7.980 7.980 8.526 -0.546 RESID 156 (N): N 115.130 115.130 117.127 -1.997 RESID 156 (N): HA 4.590 4.590 4.540 0.050 RESID 156 (N): H 7.560 7.560 8.238 -0.678 RESID 157 (M): N 120.070 120.070 120.599 -0.529 RESID 157 (M): HA 3.650 3.650 4.074 -0.424 RESID 157 (M): H 7.570 7.570 7.613 -0.043 RESID 158 (Y): N 114.540 114.540 115.058 -0.518 RESID 158 (Y): HA 4.200 4.200 4.290 -0.090 RESID 158 (Y): H 7.560 7.560 7.992 -0.432 RESID 159 (R): N 118.870 118.870 119.189 -0.319 RESID 159 (R): HA 4.060 4.060 3.555 0.505 RESID 159 (R): H 7.550 7.550 7.321 0.229 RESID 160 (Y): N 120.320 120.320 112.402 7.918 RESID 160 (Y): HA 4.950 4.950 4.633 0.317 RESID 160 (Y): H 7.450 7.450 6.975 0.475 RESID 161 (P): HA 4.400 4.400 4.520 -0.120 RESID 162 (N): N 115.510 115.510 118.279 -2.769 RESID 162 (N): HA 4.640 4.640 4.783 -0.143 RESID 162 (N): H 8.540 8.540 8.519 0.021 RESID 163 (Q): N 112.990 112.990 118.563 -5.573 RESID 163 (Q): HA 4.510 4.510 4.540 -0.030 RESID 163 (Q): H 7.300 7.300 7.620 -0.320 RESID 164 (V): N 112.650 112.650 122.846 -10.196 RESID 164 (V): HA 4.910 4.910 3.964 0.946 RESID 164 (V): H 8.590 8.590 8.448 0.142 RESID 165 (Y): N 121.200 121.200 125.597 -4.397 RESID 165 (Y): HA 5.560 5.560 4.332 1.228 RESID 165 (Y): H 8.440 8.440 8.238 0.202 RESID 166 (Y): N 111.090 111.090 120.546 -9.456 RESID 166 (Y): HA 4.800 4.800 4.703 0.097 RESID 166 (Y): H 8.580 8.580 8.234 0.346 RESID 168 (P): HA 4.580 4.580 4.531 0.049 RESID 169 (V): N 119.110 119.110 112.183 6.927 RESID 169 (V): HA 4.230 4.230 4.449 -0.219 RESID 169 (V): H 8.580 8.580 8.228 0.352 RESID 171 (Q): N 120.290 120.290 117.348 2.942 RESID 171 (Q): HA 4.420 4.420 4.186 0.234 RESID 171 (Q): H 7.940 7.940 8.287 -0.347 RESID 174 (N): N 113.430 113.430 120.003 -6.573 RESID 175 (Q): N 119.880 119.880 121.927 -2.047 RESID 175 (Q): H 8.620 8.620 8.971 -0.351 RESID 176 (N): N 117.320 117.320 118.585 -1.265 RESID 176 (N): HA 4.210 4.210 4.337 -0.127 RESID 176 (N): H 8.410 8.410 8.603 -0.193 RESID 177 (N): N 118.520 118.520 115.666 2.854 RESID 177 (N): HA 4.560 4.560 4.611 -0.051 RESID 177 (N): H 8.580 8.580 7.640 0.940 RESID 179 (V): N 120.290 120.290 116.124 4.166 RESID 179 (V): HA 3.440 3.440 3.808 -0.368 RESID 179 (V): H 8.900 8.900 7.805 1.095 RESID 180 (H): N 116.690 116.690 118.052 -1.362 RESID 180 (H): HA 4.320 4.320 4.204 0.116 RESID 180 (H): H 8.380 8.380 7.954 0.426 RESID 181 (D): N 118.460 118.460 118.542 -0.082 RESID 181 (D): HA 4.550 4.550 4.384 0.166 RESID 181 (D): H 7.480 7.480 8.004 -0.524 RESID 182 (C): N 119.160 119.160 118.033 1.127 RESID 182 (C): HA 4.690 4.690 4.371 0.319 RESID 182 (C): H 8.070 8.070 7.850 0.220 RESID 183 (V): N 124.520 124.520 119.297 5.223 RESID 183 (V): HA 3.660 3.660 3.834 -0.174 RESID 183 (V): H 9.200 9.200 7.527 1.673 RESID 184 (N): N 116.560 116.560 120.046 -3.486 RESID 184 (N): HA 4.300 4.300 4.395 -0.095 RESID 184 (N): H 7.650 7.650 7.742 -0.092 RESID 185 (I): N 117.930 117.930 117.162 0.768 RESID 185 (I): HA 3.760 3.760 3.775 -0.015 RESID 185 (I): H 8.600 8.600 7.488 1.112 RESID 186 (T): N 118.220 118.220 117.584 0.636 RESID 186 (T): HA 4.070 4.070 4.385 -0.315 RESID 186 (T): H 8.150 8.150 7.509 0.641 RESID 187 (V): N 120.970 120.970 122.128 -1.158 RESID 187 (V): HA 3.590 3.590 3.779 -0.189 RESID 187 (V): H 8.780 8.780 8.436 0.344 RESID 188 (K): N 121.550 121.550 118.367 3.183 RESID 188 (K): HA 4.040 4.040 4.030 0.010 RESID 188 (K): H 7.870 7.870 7.473 0.397 RESID 189 (Q): N 117.000 117.000 118.324 -1.324 RESID 189 (Q): HA 4.040 4.040 4.106 -0.066 RESID 189 (Q): H 8.520 8.520 7.898 0.622 RESID 190 (H): N 118.710 118.710 121.572 -2.862 RESID 190 (H): HA 4.580 4.580 4.346 0.234 RESID 190 (H): H 8.310 8.310 8.094 0.216 RESID 191 (T): N 113.400 113.400 114.736 -1.336 RESID 191 (T): HA 4.080 4.080 4.099 -0.019 RESID 191 (T): H 8.250 8.250 7.638 0.612 RESID 192 (V): N 122.660 122.660 118.028 4.632 RESID 192 (V): HA 3.940 3.940 3.870 0.070 RESID 192 (V): H 8.060 8.060 7.564 0.496 RESID 193 (T): N 115.560 115.560 114.876 0.684 RESID 193 (T): HA 4.130 4.130 4.157 -0.027 RESID 193 (T): H 8.190 8.190 7.742 0.448 RESID 194 (T): N 115.140 115.140 114.314 0.826 RESID 194 (T): HA 4.080 4.080 4.593 -0.513 RESID 194 (T): H 7.970 7.970 7.909 0.061 RESID 195 (T): N 117.160 117.160 118.309 -1.149 RESID 195 (T): HA 4.370 4.370 4.206 0.164 RESID 195 (T): H 8.170 8.170 7.543 0.627 RESID 196 (T): N 116.530 116.530 114.574 1.956 RESID 196 (T): HA 4.180 4.180 4.247 -0.067 RESID 196 (T): H 7.940 7.940 7.993 -0.053 RESID 197 (K): N 120.250 120.250 119.514 0.736 RESID 197 (K): HA 4.360 4.360 4.379 -0.019 RESID 197 (K): H 7.620 7.620 8.041 -0.421 RESID 198 (G): N 108.170 108.170 108.356 -0.186 RESID 198 (G): H 7.980 7.980 8.062 -0.081 RESID 199 (E): N 120.080 120.080 118.066 2.014 RESID 199 (E): HA 4.270 4.270 4.009 0.261 RESID 199 (E): H 7.580 7.580 8.082 -0.502 RESID 200 (N): N 119.220 119.220 122.154 -2.934 RESID 200 (N): HA 4.700 4.700 4.532 0.168 RESID 200 (N): H 8.460 8.460 8.236 0.224 RESID 201 (F): N 121.600 121.600 118.199 3.401 RESID 201 (F): HA 5.230 5.230 5.031 0.199 RESID 201 (F): H 8.620 8.620 7.515 1.105 RESID 202 (T): N 115.650 115.650 111.773 3.877 RESID 202 (T): HA 4.620 4.620 4.767 -0.147 RESID 202 (T): H 9.630 9.630 8.215 1.415 RESID 203 (E): N 119.650 119.650 120.392 -0.742 RESID 203 (E): HA 4.030 4.030 4.212 -0.182 RESID 203 (E): H 9.090 9.090 9.004 0.086 RESID 204 (T): N 116.320 116.320 113.406 2.914 RESID 204 (T): HA 3.780 3.780 4.193 -0.413 RESID 204 (T): H 7.910 7.910 8.197 -0.287 RESID 205 (D): N 119.310 119.310 121.940 -2.630 RESID 205 (D): HA 4.510 4.510 4.616 -0.106 RESID 205 (D): H 7.480 7.480 7.657 -0.177 RESID 206 (I): N 118.740 118.740 118.719 0.021 RESID 206 (I): HA 3.410 3.410 3.490 -0.080 RESID 206 (I): H 8.060 8.060 7.462 0.598 RESID 207 (K): N 119.370 119.370 119.823 -0.453 RESID 207 (K): HA 4.030 4.030 4.255 -0.225 RESID 207 (K): H 7.770 7.770 7.439 0.331 RESID 208 (I): N 119.650 119.650 119.346 0.304 RESID 208 (I): HA 3.600 3.600 3.911 -0.311 RESID 208 (I): H 7.980 7.980 7.181 0.799 RESID 209 (M): N 119.140 119.140 118.971 0.169 RESID 209 (M): HA 3.440 3.440 3.798 -0.358 RESID 209 (M): H 8.790 8.790 8.501 0.289 RESID 210 (E): N 117.300 117.300 118.808 -1.508 RESID 210 (E): HA 3.610 3.610 3.930 -0.320 RESID 210 (E): H 8.570 8.570 8.158 0.412 RESID 211 (R): N 117.920 117.920 119.617 -1.697 RESID 211 (R): HA 4.160 4.160 4.078 0.082 RESID 211 (R): H 7.190 7.190 7.663 -0.473 RESID 212 (V): N 120.210 120.210 117.188 3.022 RESID 212 (V): HA 3.470 3.470 3.601 -0.131 RESID 212 (V): H 8.290 8.290 7.884 0.406 RESID 213 (V): N 119.480 119.480 119.986 -0.506 RESID 213 (V): HA 3.630 3.630 3.788 -0.158 RESID 213 (V): H 9.100 9.100 7.395 1.705 RESID 214 (E): N 121.370 121.370 119.103 2.267 RESID 214 (E): HA 3.540 3.540 4.143 -0.603 RESID 214 (E): H 8.080 8.080 7.627 0.453 RESID 215 (Q): N 114.730 114.730 118.436 -3.706 RESID 215 (Q): HA 3.940 3.940 4.212 -0.272 RESID 215 (Q): H 7.100 7.100 8.127 -1.027 RESID 216 (M): N 119.520 119.520 117.668 1.852 RESID 216 (M): HA 4.110 4.110 4.387 -0.277 RESID 216 (M): H 7.940 7.940 8.158 -0.218 RESID 217 (C): N 119.170 119.170 118.484 0.686 RESID 217 (C): HA 4.360 4.360 4.420 -0.060 RESID 217 (C): H 9.290 9.290 7.941 1.349 RESID 218 (I): N 123.870 123.870 120.219 3.651 RESID 218 (I): HA 3.490 3.490 3.975 -0.485 RESID 218 (I): H 8.310 8.310 7.706 0.604 RESID 219 (T): N 118.570 118.570 114.918 3.652 RESID 219 (T): HA 3.890 3.890 4.118 -0.228 RESID 219 (T): H 8.070 8.070 7.912 0.158 RESID 220 (Q): N 122.480 122.480 121.380 1.100 RESID 220 (Q): HA 3.620 3.620 4.173 -0.553 RESID 220 (Q): H 8.780 8.780 7.608 1.172 RESID 221 (Y): N 120.580 120.580 121.695 -1.115 RESID 221 (Y): HA 2.880 2.880 3.908 -1.028 RESID 221 (Y): H 8.600 8.600 7.965 0.635 RESID 222 (Q): N 119.960 119.960 117.900 2.060 RESID 222 (Q): HA 3.710 3.710 3.905 -0.195 RESID 222 (Q): H 8.210 8.210 8.097 0.113 RESID 223 (R): N 119.030 119.030 120.098 -1.068 RESID 223 (R): HA 3.950 3.950 3.999 -0.049 RESID 223 (R): H 8.030 8.030 7.546 0.484 RESID 224 (E): N 117.750 117.750 118.603 -0.853 RESID 224 (E): HA 4.010 4.010 3.916 0.094 RESID 224 (E): H 8.300 8.300 7.786 0.514 RESID 225 (S): N 115.030 115.030 116.020 -0.990 RESID 225 (S): HA 3.950 3.950 3.945 0.005 RESID 225 (S): H 8.310 8.310 8.204 0.106 RESID 226 (Q): N 120.360 120.360 121.095 -0.735 RESID 226 (Q): HA 4.130 4.130 4.100 0.030 RESID 226 (Q): H 7.620 7.620 7.879 -0.259 RESID 227 (A): N 121.010 121.010 120.565 0.445 RESID 227 (A): HA 4.140 4.140 4.098 0.042 RESID 227 (A): H 7.590 7.590 7.868 -0.278 RESID 228 (Y): N 118.650 118.650 119.474 -0.824 RESID 228 (Y): HA 4.210 4.210 4.140 0.070 RESID 228 (Y): H 7.910 7.910 7.542 0.368 RESID 229 (Y): N 118.580 118.580 118.832 -0.252 RESID 229 (Y): HA 4.340 4.340 3.810 0.530 RESID 229 (Y): H 7.860 7.860 8.450 -0.590 RESID 230 (Q): N 119.830 119.830 117.273 2.557 RESID 230 (Q): HA 4.210 4.210 4.024 0.186 RESID 230 (Q): H 7.910 7.910 8.588 -0.678 RESID 231 (R): N 120.880 120.880 120.806 0.074 RESID 231 (R): HA 4.240 4.240 4.229 0.011 RESID 231 (R): H 7.970 7.970 7.486 0.484 RESID 232 (G): N 109.490 109.490 106.146 3.344 RESID 232 (G): H 8.240 8.240 7.541 0.699 RESID 233 (A): N 124.110 124.110 122.622 1.488 RESID 233 (A): HA 4.340 4.340 4.571 -0.231 RESID 233 (A): H 8.070 8.070 7.346 0.724 N HA C CA CB H RESID 94 (L): 0.123 -0.423 ----- ----- ----- 0.252 RESID 95 (V): -0.008 -0.041 ----- ----- ----- -0.333 RESID 96 (P): ----- -0.257 ----- ----- ----- ----- RESID 97 (R): 4.458 -0.559 ----- ----- ----- -0.298 RESID 98 (G): 1.034 ----- ----- ----- ----- 0.079 RESID 99 (S): -0.742 0.020 ----- ----- ----- -0.142 RESID 100 (H): 2.044 0.082 ----- ----- ----- 0.218 RESID 101 (M): 2.564 0.268 ----- ----- ----- 0.171 RESID 102 (S): 4.289 0.162 ----- ----- ----- 0.390 RESID 103 (N): 4.261 0.461 ----- ----- ----- 0.489 RESID 104 (K): 1.227 0.409 ----- ----- ----- 0.229 RESID 105 (P): ----- -0.031 ----- ----- ----- ----- RESID 106 (S): 0.215 -0.121 ----- ----- ----- 0.222 RESID 107 (K): -0.199 0.052 ----- ----- ----- -0.202 RESID 108 (P): ----- -0.075 ----- ----- ----- ----- RESID 109 (K): 1.410 -0.187 ----- ----- ----- 0.150 RESID 110 (T): -3.374 -0.160 ----- ----- ----- -0.636 RESID 111 (N): 0.527 0.143 ----- ----- ----- -0.006 RESID 112 (M): 2.158 0.317 ----- ----- ----- 0.248 RESID 113 (K): 3.363 0.261 ----- ----- ----- 0.653 RESID 114 (H): 5.057 0.044 ----- ----- ----- 0.786 RESID 115 (V): 2.454 -0.145 ----- ----- ----- 0.559 RESID 116 (A): 0.915 -0.286 ----- ----- ----- 0.283 RESID 117 (G): -1.173 ----- ----- ----- ----- -0.218 RESID 118 (A): 2.764 -0.955 ----- ----- ----- -1.460 RESID 119 (A): 1.452 -1.106 ----- ----- ----- -2.109 RESID 120 (A): 0.583 -0.408 ----- ----- ----- -0.133 RESID 121 (A): 1.267 -0.402 ----- ----- ----- -0.039 RESID 122 (G): -4.062 ----- ----- ----- ----- -0.456 RESID 123 (A): 0.041 0.310 ----- ----- ----- -0.160 RESID 124 (V): 0.478 0.416 ----- ----- ----- 0.015 RESID 125 (V): 5.896 0.079 ----- ----- ----- 0.249 RESID 126 (G): 5.541 ----- ----- ----- ----- 0.720 RESID 127 (G): 0.047 ----- ----- ----- ----- 0.014 RESID 128 (L): 1.182 0.437 ----- ----- ----- 0.096 RESID 129 (G): 3.839 ----- ----- ----- ----- 0.108 RESID 130 (G): -1.348 ----- ----- ----- ----- 0.143 RESID 131 (Y): -0.651 0.020 ----- ----- ----- -0.180 RESID 132 (M): 0.840 -0.110 ----- ----- ----- 0.404 RESID 133 (L): 0.571 0.643 ----- ----- ----- 0.536 RESID 134 (G): 2.510 ----- ----- ----- ----- 1.064 RESID 135 (S): -1.676 -0.298 ----- ----- ----- -0.094 RESID 136 (V): 4.714 -0.349 ----- ----- ----- 0.161 RESID 137 (M): 3.772 0.431 ----- ----- ----- 0.716 RESID 138 (S): -0.796 -0.327 ----- ----- ----- 0.301 RESID 139 (R): 4.454 -0.083 ----- ----- ----- 0.302 RESID 140 (P): ----- -0.384 ----- ----- ----- ----- RESID 141 (L): 4.575 0.611 ----- ----- ----- 0.773 RESID 142 (I): 4.715 0.596 ----- ----- ----- -0.436 RESID 143 (H): 7.294 0.754 ----- ----- ----- 0.752 RESID 144 (F): 6.148 0.067 ----- ----- ----- 1.876 RESID 145 (G): 3.390 ----- ----- ----- ----- 0.405 RESID 146 (N): -3.953 -0.272 ----- ----- ----- -0.655 RESID 147 (D): 2.695 -0.202 ----- ----- ----- 0.151 RESID 148 (Y): -0.416 -0.213 ----- ----- ----- 0.157 RESID 149 (E): 1.728 0.590 ----- ----- ----- 0.046 RESID 150 (D): -0.920 -0.009 ----- ----- ----- 0.440 RESID 151 (R): -0.698 -0.161 ----- ----- ----- 0.034 RESID 152 (Y): 2.440 -0.422 ----- ----- ----- -0.115 RESID 153 (Y): -1.509 0.055 ----- ----- ----- 1.119 RESID 154 (R): -0.017 -0.128 ----- ----- ----- 0.111 RESID 155 (E): -3.892 0.002 ----- ----- ----- -0.546 RESID 156 (N): -1.997 0.050 ----- ----- ----- -0.678 RESID 157 (M): -0.529 -0.424 ----- ----- ----- -0.043 RESID 158 (Y): -0.518 -0.090 ----- ----- ----- -0.432 RESID 159 (R): -0.319 0.505 ----- ----- ----- 0.229 RESID 160 (Y): 7.918 0.317 ----- ----- ----- 0.475 RESID 161 (P): ----- -0.120 ----- ----- ----- ----- RESID 162 (N): -2.769 -0.143 ----- ----- ----- 0.021 RESID 163 (Q): -5.573 -0.030 ----- ----- ----- -0.320 RESID 164 (V): -10.196 0.946 ----- ----- ----- 0.142 RESID 165 (Y): -4.397 1.228 ----- ----- ----- 0.202 RESID 166 (Y): -9.456 0.097 ----- ----- ----- 0.346 RESID 168 (P): ----- 0.049 ----- ----- ----- ----- RESID 169 (V): 6.927 -0.219 ----- ----- ----- 0.352 RESID 171 (Q): 2.942 0.234 ----- ----- ----- -0.347 RESID 174 (N): -6.573 ----- ----- ----- ----- ----- RESID 175 (Q): -2.047 ----- ----- ----- ----- -0.351 RESID 176 (N): -1.265 -0.127 ----- ----- ----- -0.193 RESID 177 (N): 2.854 -0.051 ----- ----- ----- 0.940 RESID 179 (V): 4.166 -0.368 ----- ----- ----- 1.095 RESID 180 (H): -1.362 0.116 ----- ----- ----- 0.426 RESID 181 (D): -0.082 0.166 ----- ----- ----- -0.524 RESID 182 (C): 1.127 0.319 ----- ----- ----- 0.220 RESID 183 (V): 5.223 -0.174 ----- ----- ----- 1.673 RESID 184 (N): -3.486 -0.095 ----- ----- ----- -0.092 RESID 185 (I): 0.768 -0.015 ----- ----- ----- 1.112 RESID 186 (T): 0.636 -0.315 ----- ----- ----- 0.641 RESID 187 (V): -1.158 -0.189 ----- ----- ----- 0.344 RESID 188 (K): 3.183 0.010 ----- ----- ----- 0.397 RESID 189 (Q): -1.324 -0.066 ----- ----- ----- 0.622 RESID 190 (H): -2.862 0.234 ----- ----- ----- 0.216 RESID 191 (T): -1.336 -0.019 ----- ----- ----- 0.612 RESID 192 (V): 4.632 0.070 ----- ----- ----- 0.496 RESID 193 (T): 0.684 -0.027 ----- ----- ----- 0.448 RESID 194 (T): 0.826 -0.513 ----- ----- ----- 0.061 RESID 195 (T): -1.149 0.164 ----- ----- ----- 0.627 RESID 196 (T): 1.956 -0.067 ----- ----- ----- -0.053 RESID 197 (K): 0.736 -0.019 ----- ----- ----- -0.421 RESID 198 (G): -0.186 ----- ----- ----- ----- -0.081 RESID 199 (E): 2.014 0.261 ----- ----- ----- -0.502 RESID 200 (N): -2.934 0.168 ----- ----- ----- 0.224 RESID 201 (F): 3.401 0.199 ----- ----- ----- 1.105 RESID 202 (T): 3.877 -0.147 ----- ----- ----- 1.415 RESID 203 (E): -0.742 -0.182 ----- ----- ----- 0.086 RESID 204 (T): 2.914 -0.413 ----- ----- ----- -0.287 RESID 205 (D): -2.630 -0.106 ----- ----- ----- -0.177 RESID 206 (I): 0.021 -0.080 ----- ----- ----- 0.598 RESID 207 (K): -0.453 -0.225 ----- ----- ----- 0.331 RESID 208 (I): 0.304 -0.311 ----- ----- ----- 0.799 RESID 209 (M): 0.169 -0.358 ----- ----- ----- 0.289 RESID 210 (E): -1.508 -0.320 ----- ----- ----- 0.412 RESID 211 (R): -1.697 0.082 ----- ----- ----- -0.473 RESID 212 (V): 3.022 -0.131 ----- ----- ----- 0.406 RESID 213 (V): -0.506 -0.158 ----- ----- ----- 1.705 RESID 214 (E): 2.267 -0.603 ----- ----- ----- 0.453 RESID 215 (Q): -3.706 -0.272 ----- ----- ----- -1.027 RESID 216 (M): 1.852 -0.277 ----- ----- ----- -0.218 RESID 217 (C): 0.686 -0.060 ----- ----- ----- 1.349 RESID 218 (I): 3.651 -0.485 ----- ----- ----- 0.604 RESID 219 (T): 3.652 -0.228 ----- ----- ----- 0.158 RESID 220 (Q): 1.100 -0.553 ----- ----- ----- 1.172 RESID 221 (Y): -1.115 -1.028 ----- ----- ----- 0.635 RESID 222 (Q): 2.060 -0.195 ----- ----- ----- 0.113 RESID 223 (R): -1.068 -0.049 ----- ----- ----- 0.484 RESID 224 (E): -0.853 0.094 ----- ----- ----- 0.514 RESID 225 (S): -0.990 0.005 ----- ----- ----- 0.106 RESID 226 (Q): -0.735 0.030 ----- ----- ----- -0.259 RESID 227 (A): 0.445 0.042 ----- ----- ----- -0.278 RESID 228 (Y): -0.824 0.070 ----- ----- ----- 0.368 RESID 229 (Y): -0.252 0.530 ----- ----- ----- -0.590 RESID 230 (Q): 2.557 0.186 ----- ----- ----- -0.678 RESID 231 (R): 0.074 0.011 ----- ----- ----- 0.484 RESID 232 (G): 3.344 ----- ----- ----- ----- 0.699 RESID 233 (A): 1.488 -0.231 ----- ----- ----- 0.724 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 130 Average Difference: -0.676 +/- 2.981 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 146 Average Difference: 0.019 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 129 Average Difference: -0.205 +/- 0.572 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 110.104 0.486 RESID 93 (G): H 8.400 8.400 8.998 -0.598 RESID 94 (L): N 121.810 121.810 121.775 0.035 RESID 94 (L): HA 4.340 4.340 5.272 -0.932 RESID 94 (L): H 8.090 8.090 8.721 -0.631 RESID 95 (V): N 123.560 123.560 121.210 2.350 RESID 95 (V): HA 4.360 4.360 4.546 -0.186 RESID 95 (V): H 8.190 8.190 8.342 -0.152 RESID 96 (P): HA 4.380 4.380 4.616 -0.236 RESID 97 (R): N 122.050 122.050 122.892 -0.842 RESID 97 (R): HA 4.300 4.300 4.606 -0.306 RESID 97 (R): H 8.480 8.480 8.642 -0.162 RESID 98 (G): N 110.210 110.210 109.184 1.026 RESID 98 (G): H 8.460 8.460 8.465 -0.005 RESID 99 (S): N 115.420 115.420 116.468 -1.048 RESID 99 (S): HA 4.410 4.410 4.210 0.200 RESID 99 (S): H 8.210 8.210 8.216 -0.006 RESID 100 (H): N 120.680 120.680 116.418 4.262 RESID 100 (H): HA 4.690 4.690 4.507 0.183 RESID 100 (H): H 8.590 8.590 8.186 0.404 RESID 101 (M): N 121.820 121.820 119.343 2.477 RESID 101 (M): HA 4.460 4.460 4.145 0.315 RESID 101 (M): H 8.360 8.360 7.521 0.839 RESID 102 (S): N 117.190 117.190 112.824 4.366 RESID 102 (S): HA 4.440 4.440 4.315 0.125 RESID 102 (S): H 8.400 8.400 7.759 0.641 RESID 103 (N): N 121.040 121.040 118.326 2.714 RESID 103 (N): HA 4.710 4.710 4.525 0.185 RESID 103 (N): H 8.460 8.460 7.945 0.515 RESID 104 (K): N 122.780 122.780 118.807 3.973 RESID 104 (K): HA 4.580 4.580 4.332 0.248 RESID 104 (K): H 8.260 8.260 8.195 0.065 RESID 105 (P): HA 4.440 4.440 4.490 -0.050 RESID 106 (S): N 117.000 117.000 116.583 0.417 RESID 106 (S): HA 4.420 4.420 4.559 -0.139 RESID 106 (S): H 8.460 8.460 8.412 0.048 RESID 107 (K): N 124.200 124.200 126.101 -1.901 RESID 107 (K): HA 4.600 4.600 4.834 -0.234 RESID 107 (K): H 8.340 8.340 8.549 -0.209 RESID 108 (P): HA 4.410 4.410 4.566 -0.156 RESID 109 (K): N 122.080 122.080 116.645 5.435 RESID 109 (K): HA 4.330 4.330 4.044 0.286 RESID 109 (K): H 8.520 8.520 8.435 0.085 RESID 110 (T): N 115.310 115.310 112.821 2.489 RESID 110 (T): HA 4.320 4.320 4.438 -0.118 RESID 110 (T): H 8.140 8.140 8.281 -0.141 RESID 111 (N): N 121.370 121.370 124.980 -3.610 RESID 111 (N): HA 4.710 4.710 4.840 -0.130 RESID 111 (N): H 8.540 8.540 8.430 0.110 RESID 112 (M): N 121.230 121.230 119.591 1.639 RESID 112 (M): HA 4.430 4.430 4.316 0.114 RESID 112 (M): H 8.350 8.350 8.176 0.174 RESID 113 (K): N 122.470 122.470 119.657 2.813 RESID 113 (K): HA 4.240 4.240 4.148 0.092 RESID 113 (K): H 8.300 8.300 8.466 -0.166 RESID 114 (H): N 120.610 120.610 116.392 4.218 RESID 114 (H): HA 4.680 4.680 4.647 0.033 RESID 114 (H): H 8.500 8.500 7.637 0.863 RESID 115 (V): N 122.720 122.720 120.506 2.214 RESID 115 (V): HA 4.090 4.090 3.888 0.202 RESID 115 (V): H 8.180 8.180 7.427 0.753 RESID 116 (A): N 128.260 128.260 128.843 -0.583 RESID 116 (A): HA 4.290 4.290 4.734 -0.444 RESID 116 (A): H 8.460 8.460 8.401 0.059 RESID 117 (G): N 108.680 108.680 108.236 0.444 RESID 117 (G): H 8.370 8.370 8.232 0.138 RESID 118 (A): N 123.850 123.850 123.467 0.383 RESID 118 (A): HA 4.280 4.280 5.511 -1.231 RESID 118 (A): H 8.150 8.150 10.666 -2.516 RESID 119 (A): N 123.270 123.270 122.486 0.784 RESID 119 (A): HA 4.260 4.260 5.373 -1.113 RESID 119 (A): H 8.290 8.290 10.730 -2.440 RESID 120 (A): N 123.360 123.360 122.412 0.948 RESID 120 (A): HA 4.260 4.260 5.341 -1.081 RESID 120 (A): H 8.210 8.210 10.703 -2.493 RESID 121 (A): N 123.300 123.300 122.439 0.861 RESID 121 (A): HA 4.280 4.280 5.199 -0.919 RESID 121 (A): H 8.230 8.230 10.479 -2.249 RESID 122 (G): N 107.910 107.910 108.537 -0.627 RESID 122 (G): H 8.270 8.270 8.290 -0.020 RESID 123 (A): N 123.520 123.520 123.070 0.450 RESID 123 (A): HA 4.340 4.340 4.375 -0.035 RESID 123 (A): H 8.060 8.060 8.340 -0.280 RESID 124 (V): N 119.560 119.560 120.141 -0.581 RESID 124 (V): HA 4.110 4.110 3.646 0.464 RESID 124 (V): H 8.120 8.120 8.056 0.064 RESID 125 (V): N 124.580 124.580 118.524 6.056 RESID 125 (V): HA 4.070 4.070 3.736 0.334 RESID 125 (V): H 8.260 8.260 7.875 0.385 RESID 126 (G): N 113.250 113.250 107.590 5.660 RESID 126 (G): H 8.550 8.550 8.112 0.438 RESID 127 (G): N 108.350 108.350 109.773 -1.423 RESID 127 (G): H 8.260 8.260 7.732 0.528 RESID 128 (L): N 121.710 121.710 119.791 1.919 RESID 128 (L): HA 4.340 4.340 3.906 0.434 RESID 128 (L): H 8.190 8.190 7.639 0.551 RESID 129 (G): N 109.720 109.720 104.592 5.128 RESID 129 (G): H 8.520 8.520 7.883 0.637 RESID 130 (G): N 109.150 109.150 109.330 -0.180 RESID 130 (G): H 8.360 8.360 8.481 -0.121 RESID 131 (Y): N 117.850 117.850 117.945 -0.095 RESID 131 (Y): HA 4.420 4.420 4.245 0.175 RESID 131 (Y): H 7.800 7.800 8.148 -0.348 RESID 132 (M): N 121.240 121.240 119.939 1.301 RESID 132 (M): HA 4.500 4.500 4.572 -0.072 RESID 132 (M): H 9.100 9.100 9.098 0.002 RESID 133 (L): N 121.250 121.250 121.468 -0.218 RESID 133 (L): HA 4.510 4.510 4.388 0.122 RESID 133 (L): H 8.060 8.060 7.618 0.442 RESID 134 (G): N 114.950 114.950 113.518 1.432 RESID 134 (G): H 9.380 9.380 8.853 0.527 RESID 135 (S): N 113.120 113.120 118.770 -5.650 RESID 135 (S): HA 4.430 4.430 4.712 -0.282 RESID 135 (S): H 8.290 8.290 8.515 -0.225 RESID 136 (V): N 121.990 121.990 120.435 1.555 RESID 136 (V): HA 4.020 4.020 4.559 -0.539 RESID 136 (V): H 8.460 8.460 7.713 0.747 RESID 137 (M): N 126.190 126.190 122.670 3.520 RESID 137 (M): HA 4.760 4.760 4.826 -0.066 RESID 137 (M): H 8.850 8.850 8.302 0.548 RESID 138 (S): N 116.250 116.250 113.531 2.719 RESID 138 (S): HA 4.310 4.310 4.680 -0.370 RESID 138 (S): H 8.400 8.400 7.980 0.420 RESID 139 (R): N 126.250 126.250 122.415 3.835 RESID 139 (R): HA 4.380 4.380 4.630 -0.250 RESID 139 (R): H 8.620 8.620 7.956 0.664 RESID 140 (P): HA 4.360 4.360 4.580 -0.220 RESID 141 (L): N 125.260 125.260 125.209 0.051 RESID 141 (L): HA 4.560 4.560 4.158 0.402 RESID 141 (L): H 8.690 8.690 8.419 0.271 RESID 142 (I): N 122.170 122.170 115.986 6.184 RESID 142 (I): HA 3.920 3.920 4.040 -0.120 RESID 142 (I): H 6.950 6.950 7.733 -0.783 RESID 143 (H): N 121.910 121.910 116.711 5.199 RESID 143 (H): HA 4.920 4.920 4.344 0.576 RESID 143 (H): H 8.310 8.310 8.258 0.052 RESID 144 (F): N 125.270 125.270 117.820 7.450 RESID 144 (F): HA 4.210 4.210 4.250 -0.040 RESID 144 (F): H 10.300 10.300 8.209 2.091 RESID 145 (G): N 108.720 108.720 105.000 3.720 RESID 145 (G): H 9.020 9.020 8.404 0.616 RESID 146 (N): N 114.380 114.380 119.624 -5.244 RESID 146 (N): HA 4.850 4.850 4.981 -0.131 RESID 146 (N): H 7.260 7.260 8.086 -0.826 RESID 147 (D): N 123.380 123.380 120.934 2.446 RESID 147 (D): HA 4.420 4.420 4.614 -0.194 RESID 147 (D): H 8.960 8.960 8.906 0.054 RESID 148 (Y): N 120.140 120.140 121.268 -1.128 RESID 148 (Y): HA 4.200 4.200 4.373 -0.173 RESID 148 (Y): H 8.370 8.370 8.201 0.169 RESID 149 (E): N 119.660 119.660 117.944 1.716 RESID 149 (E): HA 3.520 3.520 2.966 0.554 RESID 149 (E): H 8.320 8.320 8.484 -0.164 RESID 150 (D): N 118.310 118.310 119.257 -0.947 RESID 150 (D): HA 4.670 4.670 4.642 0.028 RESID 150 (D): H 7.970 7.970 7.665 0.305 RESID 151 (R): N 120.130 120.130 120.118 0.012 RESID 151 (R): HA 3.990 3.990 4.011 -0.021 RESID 151 (R): H 8.080 8.080 7.829 0.251 RESID 152 (Y): N 121.200 121.200 119.735 1.465 RESID 152 (Y): HA 3.830 3.830 4.224 -0.394 RESID 152 (Y): H 8.460 8.460 8.601 -0.141 RESID 153 (Y): N 119.240 119.240 119.942 -0.702 RESID 153 (Y): HA 4.280 4.280 4.310 -0.030 RESID 153 (Y): H 8.830 8.830 8.266 0.564 RESID 154 (R): N 116.810 116.810 116.826 -0.016 RESID 154 (R): HA 3.670 3.670 3.722 -0.052 RESID 154 (R): H 7.620 7.620 8.164 -0.544 RESID 155 (E): N 115.700 115.700 118.697 -2.997 RESID 155 (E): HA 4.080 4.080 4.224 -0.144 RESID 155 (E): H 7.980 7.980 8.133 -0.153 RESID 156 (N): N 115.130 115.130 117.635 -2.505 RESID 156 (N): HA 4.590 4.590 4.390 0.200 RESID 156 (N): H 7.560 7.560 8.024 -0.464 RESID 157 (M): N 120.070 120.070 118.125 1.945 RESID 157 (M): HA 3.650 3.650 4.143 -0.493 RESID 157 (M): H 7.570 7.570 7.090 0.480 RESID 158 (Y): N 114.540 114.540 115.389 -0.849 RESID 158 (Y): HA 4.200 4.200 4.418 -0.218 RESID 158 (Y): H 7.560 7.560 7.715 -0.155 RESID 159 (R): N 118.870 118.870 117.509 1.361 RESID 159 (R): HA 4.060 4.060 3.649 0.411 RESID 159 (R): H 7.550 7.550 7.445 0.105 RESID 160 (Y): N 120.320 120.320 113.189 7.131 RESID 160 (Y): HA 4.950 4.950 4.685 0.265 RESID 160 (Y): H 7.450 7.450 7.007 0.443 RESID 161 (P): HA 4.400 4.400 4.522 -0.122 RESID 162 (N): N 115.510 115.510 119.375 -3.865 RESID 162 (N): HA 4.640 4.640 4.755 -0.115 RESID 162 (N): H 8.540 8.540 8.643 -0.103 RESID 163 (Q): N 112.990 112.990 118.545 -5.555 RESID 163 (Q): HA 4.510 4.510 4.418 0.092 RESID 163 (Q): H 7.300 7.300 7.642 -0.342 RESID 164 (V): N 112.650 112.650 121.267 -8.617 RESID 164 (V): HA 4.910 4.910 3.967 0.943 RESID 164 (V): H 8.590 8.590 8.276 0.314 RESID 165 (Y): N 121.200 121.200 126.639 -5.439 RESID 165 (Y): HA 5.560 5.560 4.201 1.359 RESID 165 (Y): H 8.440 8.440 7.951 0.489 RESID 166 (Y): N 111.090 111.090 119.747 -8.657 RESID 166 (Y): HA 4.800 4.800 4.800 -0.000 RESID 166 (Y): H 8.580 8.580 8.521 0.059 RESID 168 (P): HA 4.580 4.580 4.477 0.103 RESID 169 (V): N 119.110 119.110 122.063 -2.953 RESID 169 (V): HA 4.230 4.230 4.285 -0.055 RESID 169 (V): H 8.580 8.580 8.188 0.392 RESID 171 (Q): N 120.290 120.290 123.689 -3.399 RESID 171 (Q): HA 4.420 4.420 4.153 0.267 RESID 171 (Q): H 7.940 7.940 8.304 -0.364 RESID 174 (N): N 113.430 113.430 120.882 -7.452 RESID 175 (Q): N 119.880 119.880 122.485 -2.605 RESID 175 (Q): H 8.620 8.620 8.000 0.620 RESID 176 (N): N 117.320 117.320 117.093 0.227 RESID 176 (N): HA 4.210 4.210 4.168 0.042 RESID 176 (N): H 8.410 8.410 8.614 -0.204 RESID 177 (N): N 118.520 118.520 116.054 2.466 RESID 177 (N): HA 4.560 4.560 3.555 1.005 RESID 177 (N): H 8.580 8.580 7.619 0.961 RESID 179 (V): N 120.290 120.290 116.482 3.808 RESID 179 (V): HA 3.440 3.440 3.743 -0.303 RESID 179 (V): H 8.900 8.900 7.729 1.171 RESID 180 (H): N 116.690 116.690 118.820 -2.130 RESID 180 (H): HA 4.320 4.320 4.281 0.039 RESID 180 (H): H 8.380 8.380 7.946 0.434 RESID 181 (D): N 118.460 118.460 119.832 -1.372 RESID 181 (D): HA 4.550 4.550 4.513 0.037 RESID 181 (D): H 7.480 7.480 8.026 -0.546 RESID 182 (C): N 119.160 119.160 119.527 -0.367 RESID 182 (C): HA 4.690 4.690 4.362 0.328 RESID 182 (C): H 8.070 8.070 7.811 0.259 RESID 183 (V): N 124.520 124.520 117.478 7.042 RESID 183 (V): HA 3.660 3.660 3.922 -0.262 RESID 183 (V): H 9.200 9.200 7.793 1.407 RESID 184 (N): N 116.560 116.560 120.991 -4.431 RESID 184 (N): HA 4.300 4.300 4.453 -0.153 RESID 184 (N): H 7.650 7.650 7.805 -0.155 RESID 185 (I): N 117.930 117.930 117.920 0.010 RESID 185 (I): HA 3.760 3.760 3.863 -0.103 RESID 185 (I): H 8.600 8.600 7.710 0.890 RESID 186 (T): N 118.220 118.220 116.744 1.476 RESID 186 (T): HA 4.070 4.070 4.116 -0.046 RESID 186 (T): H 8.150 8.150 7.678 0.472 RESID 187 (V): N 120.970 120.970 121.857 -0.887 RESID 187 (V): HA 3.590 3.590 3.754 -0.164 RESID 187 (V): H 8.780 8.780 8.393 0.387 RESID 188 (K): N 121.550 121.550 118.218 3.332 RESID 188 (K): HA 4.040 4.040 3.946 0.094 RESID 188 (K): H 7.870 7.870 7.404 0.466 RESID 189 (Q): N 117.000 117.000 117.371 -0.371 RESID 189 (Q): HA 4.040 4.040 4.060 -0.020 RESID 189 (Q): H 8.520 8.520 8.096 0.424 RESID 190 (H): N 118.710 118.710 119.466 -0.756 RESID 190 (H): HA 4.580 4.580 4.386 0.194 RESID 190 (H): H 8.310 8.310 8.297 0.013 RESID 191 (T): N 113.400 113.400 111.740 1.660 RESID 191 (T): HA 4.080 4.080 4.200 -0.120 RESID 191 (T): H 8.250 8.250 7.585 0.665 RESID 192 (V): N 122.660 122.660 122.168 0.492 RESID 192 (V): HA 3.940 3.940 3.586 0.354 RESID 192 (V): H 8.060 8.060 7.337 0.723 RESID 193 (T): N 115.560 115.560 111.965 3.595 RESID 193 (T): HA 4.130 4.130 4.077 0.053 RESID 193 (T): H 8.190 8.190 8.847 -0.657 RESID 194 (T): N 115.140 115.140 118.029 -2.889 RESID 194 (T): HA 4.080 4.080 4.482 -0.402 RESID 194 (T): H 7.970 7.970 7.640 0.330 RESID 195 (T): N 117.160 117.160 117.792 -0.632 RESID 195 (T): HA 4.370 4.370 4.197 0.173 RESID 195 (T): H 8.170 8.170 8.167 0.003 RESID 196 (T): N 116.530 116.530 115.185 1.345 RESID 196 (T): HA 4.180 4.180 4.257 -0.077 RESID 196 (T): H 7.940 7.940 8.141 -0.201 RESID 197 (K): N 120.250 120.250 119.381 0.869 RESID 197 (K): HA 4.360 4.360 4.413 -0.053 RESID 197 (K): H 7.620 7.620 7.527 0.093 RESID 198 (G): N 108.170 108.170 110.292 -2.122 RESID 198 (G): H 7.980 7.980 8.122 -0.142 RESID 199 (E): N 120.080 120.080 119.269 0.811 RESID 199 (E): HA 4.270 4.270 4.534 -0.264 RESID 199 (E): H 7.580 7.580 7.784 -0.204 RESID 200 (N): N 119.220 119.220 117.416 1.804 RESID 200 (N): HA 4.700 4.700 4.752 -0.052 RESID 200 (N): H 8.460 8.460 8.448 0.012 RESID 201 (F): N 121.600 121.600 117.782 3.818 RESID 201 (F): HA 5.230 5.230 4.968 0.262 RESID 201 (F): H 8.620 8.620 7.868 0.752 RESID 202 (T): N 115.650 115.650 112.873 2.777 RESID 202 (T): HA 4.620 4.620 4.491 0.129 RESID 202 (T): H 9.630 9.630 8.605 1.025 RESID 203 (E): N 119.650 119.650 119.352 0.298 RESID 203 (E): HA 4.030 4.030 4.167 -0.137 RESID 203 (E): H 9.090 9.090 8.864 0.226 RESID 204 (T): N 116.320 116.320 114.422 1.898 RESID 204 (T): HA 3.780 3.780 4.073 -0.293 RESID 204 (T): H 7.910 7.910 7.935 -0.025 RESID 205 (D): N 119.310 119.310 121.237 -1.927 RESID 205 (D): HA 4.510 4.510 4.657 -0.147 RESID 205 (D): H 7.480 7.480 7.684 -0.204 RESID 206 (I): N 118.740 118.740 120.675 -1.935 RESID 206 (I): HA 3.410 3.410 3.605 -0.195 RESID 206 (I): H 8.060 8.060 7.830 0.230 RESID 207 (K): N 119.370 119.370 119.885 -0.515 RESID 207 (K): HA 4.030 4.030 3.923 0.107 RESID 207 (K): H 7.770 7.770 7.567 0.203 RESID 208 (I): N 119.650 119.650 118.318 1.332 RESID 208 (I): HA 3.600 3.600 3.795 -0.195 RESID 208 (I): H 7.980 7.980 7.324 0.656 RESID 209 (M): N 119.140 119.140 120.488 -1.348 RESID 209 (M): HA 3.440 3.440 3.754 -0.314 RESID 209 (M): H 8.790 8.790 7.389 1.401 RESID 210 (E): N 117.300 117.300 118.697 -1.397 RESID 210 (E): HA 3.610 3.610 3.957 -0.347 RESID 210 (E): H 8.570 8.570 8.478 0.092 RESID 211 (R): N 117.920 117.920 118.651 -0.731 RESID 211 (R): HA 4.160 4.160 4.104 0.056 RESID 211 (R): H 7.190 7.190 7.361 -0.171 RESID 212 (V): N 120.210 120.210 117.328 2.882 RESID 212 (V): HA 3.470 3.470 3.651 -0.181 RESID 212 (V): H 8.290 8.290 7.918 0.372 RESID 213 (V): N 119.480 119.480 119.757 -0.277 RESID 213 (V): HA 3.630 3.630 3.807 -0.177 RESID 213 (V): H 9.100 9.100 8.088 1.012 RESID 214 (E): N 121.370 121.370 119.334 2.036 RESID 214 (E): HA 3.540 3.540 4.129 -0.589 RESID 214 (E): H 8.080 8.080 7.704 0.376 RESID 215 (Q): N 114.730 114.730 118.394 -3.664 RESID 215 (Q): HA 3.940 3.940 4.188 -0.248 RESID 215 (Q): H 7.100 7.100 7.638 -0.538 RESID 216 (M): N 119.520 119.520 116.909 2.611 RESID 216 (M): HA 4.110 4.110 4.285 -0.175 RESID 216 (M): H 7.940 7.940 7.785 0.155 RESID 217 (C): N 119.170 119.170 118.160 1.010 RESID 217 (C): HA 4.360 4.360 4.387 -0.027 RESID 217 (C): H 9.290 9.290 7.868 1.422 RESID 218 (I): N 123.870 123.870 120.321 3.549 RESID 218 (I): HA 3.490 3.490 3.933 -0.443 RESID 218 (I): H 8.310 8.310 8.048 0.262 RESID 219 (T): N 118.570 118.570 115.175 3.395 RESID 219 (T): HA 3.890 3.890 4.048 -0.158 RESID 219 (T): H 8.070 8.070 7.966 0.104 RESID 220 (Q): N 122.480 122.480 120.854 1.626 RESID 220 (Q): HA 3.620 3.620 4.173 -0.553 RESID 220 (Q): H 8.780 8.780 7.917 0.863 RESID 221 (Y): N 120.580 120.580 121.457 -0.877 RESID 221 (Y): HA 2.880 2.880 4.334 -1.454 RESID 221 (Y): H 8.600 8.600 7.671 0.929 RESID 222 (Q): N 119.960 119.960 118.120 1.840 RESID 222 (Q): HA 3.710 3.710 3.526 0.184 RESID 222 (Q): H 8.210 8.210 7.653 0.557 RESID 223 (R): N 119.030 119.030 120.507 -1.477 RESID 223 (R): HA 3.950 3.950 3.924 0.026 RESID 223 (R): H 8.030 8.030 8.240 -0.210 RESID 224 (E): N 117.750 117.750 117.819 -0.069 RESID 224 (E): HA 4.010 4.010 4.019 -0.009 RESID 224 (E): H 8.300 8.300 7.700 0.600 RESID 225 (S): N 115.030 115.030 117.152 -2.122 RESID 225 (S): HA 3.950 3.950 3.949 0.001 RESID 225 (S): H 8.310 8.310 7.669 0.641 RESID 226 (Q): N 120.360 120.360 121.779 -1.419 RESID 226 (Q): HA 4.130 4.130 4.149 -0.019 RESID 226 (Q): H 7.620 7.620 8.392 -0.772 RESID 227 (A): N 121.010 121.010 121.828 -0.818 RESID 227 (A): HA 4.140 4.140 4.067 0.073 RESID 227 (A): H 7.590 7.590 7.497 0.093 RESID 228 (Y): N 118.650 118.650 119.248 -0.598 RESID 228 (Y): HA 4.210 4.210 4.152 0.058 RESID 228 (Y): H 7.910 7.910 7.453 0.457 RESID 229 (Y): N 118.580 118.580 118.486 0.094 RESID 229 (Y): HA 4.340 4.340 3.857 0.483 RESID 229 (Y): H 7.860 7.860 8.455 -0.595 RESID 230 (Q): N 119.830 119.830 116.939 2.891 RESID 230 (Q): HA 4.210 4.210 3.980 0.230 RESID 230 (Q): H 7.910 7.910 8.454 -0.544 RESID 231 (R): N 120.880 120.880 120.291 0.589 RESID 231 (R): HA 4.240 4.240 4.097 0.143 RESID 231 (R): H 7.970 7.970 7.408 0.562 RESID 232 (G): N 109.490 109.490 107.226 2.264 RESID 232 (G): H 8.240 8.240 7.661 0.579 RESID 233 (A): N 124.110 124.110 124.266 -0.156 RESID 233 (A): HA 4.340 4.340 4.723 -0.383 RESID 233 (A): H 8.070 8.070 7.610 0.460 N HA C CA CB H RESID 94 (L): 0.035 -0.932 ----- ----- ----- -0.631 RESID 95 (V): 2.350 -0.186 ----- ----- ----- -0.152 RESID 96 (P): ----- -0.236 ----- ----- ----- ----- RESID 97 (R): -0.842 -0.306 ----- ----- ----- -0.162 RESID 98 (G): 1.026 ----- ----- ----- ----- -0.005 RESID 99 (S): -1.048 0.200 ----- ----- ----- -0.006 RESID 100 (H): 4.262 0.183 ----- ----- ----- 0.404 RESID 101 (M): 2.477 0.315 ----- ----- ----- 0.839 RESID 102 (S): 4.366 0.125 ----- ----- ----- 0.641 RESID 103 (N): 2.714 0.185 ----- ----- ----- 0.515 RESID 104 (K): 3.973 0.248 ----- ----- ----- 0.065 RESID 105 (P): ----- -0.050 ----- ----- ----- ----- RESID 106 (S): 0.417 -0.139 ----- ----- ----- 0.048 RESID 107 (K): -1.901 -0.234 ----- ----- ----- -0.209 RESID 108 (P): ----- -0.156 ----- ----- ----- ----- RESID 109 (K): 5.435 0.286 ----- ----- ----- 0.085 RESID 110 (T): 2.489 -0.118 ----- ----- ----- -0.141 RESID 111 (N): -3.610 -0.130 ----- ----- ----- 0.110 RESID 112 (M): 1.639 0.114 ----- ----- ----- 0.174 RESID 113 (K): 2.813 0.092 ----- ----- ----- -0.166 RESID 114 (H): 4.218 0.033 ----- ----- ----- 0.863 RESID 115 (V): 2.214 0.202 ----- ----- ----- 0.753 RESID 116 (A): -0.583 -0.444 ----- ----- ----- 0.059 RESID 117 (G): 0.444 ----- ----- ----- ----- 0.138 RESID 118 (A): 0.383 -1.231 ----- ----- ----- -2.516 RESID 119 (A): 0.784 -1.113 ----- ----- ----- -2.440 RESID 120 (A): 0.948 -1.081 ----- ----- ----- -2.493 RESID 121 (A): 0.861 -0.919 ----- ----- ----- -2.249 RESID 122 (G): -0.627 ----- ----- ----- ----- -0.020 RESID 123 (A): 0.450 -0.035 ----- ----- ----- -0.280 RESID 124 (V): -0.581 0.464 ----- ----- ----- 0.064 RESID 125 (V): 6.056 0.334 ----- ----- ----- 0.385 RESID 126 (G): 5.660 ----- ----- ----- ----- 0.438 RESID 127 (G): -1.423 ----- ----- ----- ----- 0.528 RESID 128 (L): 1.919 0.434 ----- ----- ----- 0.551 RESID 129 (G): 5.128 ----- ----- ----- ----- 0.637 RESID 130 (G): -0.180 ----- ----- ----- ----- -0.121 RESID 131 (Y): -0.095 0.175 ----- ----- ----- -0.348 RESID 132 (M): 1.301 -0.072 ----- ----- ----- 0.002 RESID 133 (L): -0.218 0.122 ----- ----- ----- 0.442 RESID 134 (G): 1.432 ----- ----- ----- ----- 0.527 RESID 135 (S): -5.650 -0.282 ----- ----- ----- -0.225 RESID 136 (V): 1.555 -0.539 ----- ----- ----- 0.747 RESID 137 (M): 3.520 -0.066 ----- ----- ----- 0.548 RESID 138 (S): 2.719 -0.370 ----- ----- ----- 0.420 RESID 139 (R): 3.835 -0.250 ----- ----- ----- 0.664 RESID 140 (P): ----- -0.220 ----- ----- ----- ----- RESID 141 (L): 0.051 0.402 ----- ----- ----- 0.271 RESID 142 (I): 6.184 -0.120 ----- ----- ----- -0.783 RESID 143 (H): 5.199 0.576 ----- ----- ----- 0.052 RESID 144 (F): 7.450 -0.040 ----- ----- ----- 2.091 RESID 145 (G): 3.720 ----- ----- ----- ----- 0.616 RESID 146 (N): -5.244 -0.131 ----- ----- ----- -0.826 RESID 147 (D): 2.446 -0.194 ----- ----- ----- 0.054 RESID 148 (Y): -1.128 -0.173 ----- ----- ----- 0.169 RESID 149 (E): 1.716 0.554 ----- ----- ----- -0.164 RESID 150 (D): -0.947 0.028 ----- ----- ----- 0.305 RESID 151 (R): 0.012 -0.021 ----- ----- ----- 0.251 RESID 152 (Y): 1.465 -0.394 ----- ----- ----- -0.141 RESID 153 (Y): -0.702 -0.030 ----- ----- ----- 0.564 RESID 154 (R): -0.016 -0.052 ----- ----- ----- -0.544 RESID 155 (E): -2.997 -0.144 ----- ----- ----- -0.153 RESID 156 (N): -2.505 0.200 ----- ----- ----- -0.464 RESID 157 (M): 1.945 -0.493 ----- ----- ----- 0.480 RESID 158 (Y): -0.849 -0.218 ----- ----- ----- -0.155 RESID 159 (R): 1.361 0.411 ----- ----- ----- 0.105 RESID 160 (Y): 7.131 0.265 ----- ----- ----- 0.443 RESID 161 (P): ----- -0.122 ----- ----- ----- ----- RESID 162 (N): -3.865 -0.115 ----- ----- ----- -0.103 RESID 163 (Q): -5.555 0.092 ----- ----- ----- -0.342 RESID 164 (V): -8.617 0.943 ----- ----- ----- 0.314 RESID 165 (Y): -5.439 1.359 ----- ----- ----- 0.489 RESID 166 (Y): -8.657 -0.000 ----- ----- ----- 0.059 RESID 168 (P): ----- 0.103 ----- ----- ----- ----- RESID 169 (V): -2.953 -0.055 ----- ----- ----- 0.392 RESID 171 (Q): -3.399 0.267 ----- ----- ----- -0.364 RESID 174 (N): -7.452 ----- ----- ----- ----- ----- RESID 175 (Q): -2.605 ----- ----- ----- ----- 0.620 RESID 176 (N): 0.227 0.042 ----- ----- ----- -0.204 RESID 177 (N): 2.466 1.005 ----- ----- ----- 0.961 RESID 179 (V): 3.808 -0.303 ----- ----- ----- 1.171 RESID 180 (H): -2.130 0.039 ----- ----- ----- 0.434 RESID 181 (D): -1.372 0.037 ----- ----- ----- -0.546 RESID 182 (C): -0.367 0.328 ----- ----- ----- 0.259 RESID 183 (V): 7.042 -0.262 ----- ----- ----- 1.407 RESID 184 (N): -4.431 -0.153 ----- ----- ----- -0.155 RESID 185 (I): 0.010 -0.103 ----- ----- ----- 0.890 RESID 186 (T): 1.476 -0.046 ----- ----- ----- 0.472 RESID 187 (V): -0.887 -0.164 ----- ----- ----- 0.387 RESID 188 (K): 3.332 0.094 ----- ----- ----- 0.466 RESID 189 (Q): -0.371 -0.020 ----- ----- ----- 0.424 RESID 190 (H): -0.756 0.194 ----- ----- ----- 0.013 RESID 191 (T): 1.660 -0.120 ----- ----- ----- 0.665 RESID 192 (V): 0.492 0.354 ----- ----- ----- 0.723 RESID 193 (T): 3.595 0.053 ----- ----- ----- -0.657 RESID 194 (T): -2.889 -0.402 ----- ----- ----- 0.330 RESID 195 (T): -0.632 0.173 ----- ----- ----- 0.003 RESID 196 (T): 1.345 -0.077 ----- ----- ----- -0.201 RESID 197 (K): 0.869 -0.053 ----- ----- ----- 0.093 RESID 198 (G): -2.122 ----- ----- ----- ----- -0.142 RESID 199 (E): 0.811 -0.264 ----- ----- ----- -0.204 RESID 200 (N): 1.804 -0.052 ----- ----- ----- 0.012 RESID 201 (F): 3.818 0.262 ----- ----- ----- 0.752 RESID 202 (T): 2.777 0.129 ----- ----- ----- 1.025 RESID 203 (E): 0.298 -0.137 ----- ----- ----- 0.226 RESID 204 (T): 1.898 -0.293 ----- ----- ----- -0.025 RESID 205 (D): -1.927 -0.147 ----- ----- ----- -0.204 RESID 206 (I): -1.935 -0.195 ----- ----- ----- 0.230 RESID 207 (K): -0.515 0.107 ----- ----- ----- 0.203 RESID 208 (I): 1.332 -0.195 ----- ----- ----- 0.656 RESID 209 (M): -1.348 -0.314 ----- ----- ----- 1.401 RESID 210 (E): -1.397 -0.347 ----- ----- ----- 0.092 RESID 211 (R): -0.731 0.056 ----- ----- ----- -0.171 RESID 212 (V): 2.882 -0.181 ----- ----- ----- 0.372 RESID 213 (V): -0.277 -0.177 ----- ----- ----- 1.012 RESID 214 (E): 2.036 -0.589 ----- ----- ----- 0.376 RESID 215 (Q): -3.664 -0.248 ----- ----- ----- -0.538 RESID 216 (M): 2.611 -0.175 ----- ----- ----- 0.155 RESID 217 (C): 1.010 -0.027 ----- ----- ----- 1.422 RESID 218 (I): 3.549 -0.443 ----- ----- ----- 0.262 RESID 219 (T): 3.395 -0.158 ----- ----- ----- 0.104 RESID 220 (Q): 1.626 -0.553 ----- ----- ----- 0.863 RESID 221 (Y): -0.877 -1.454 ----- ----- ----- 0.929 RESID 222 (Q): 1.840 0.184 ----- ----- ----- 0.557 RESID 223 (R): -1.477 0.026 ----- ----- ----- -0.210 RESID 224 (E): -0.069 -0.009 ----- ----- ----- 0.600 RESID 225 (S): -2.122 0.001 ----- ----- ----- 0.641 RESID 226 (Q): -1.419 -0.019 ----- ----- ----- -0.772 RESID 227 (A): -0.818 0.073 ----- ----- ----- 0.093 RESID 228 (Y): -0.598 0.058 ----- ----- ----- 0.457 RESID 229 (Y): 0.094 0.483 ----- ----- ----- -0.595 RESID 230 (Q): 2.891 0.230 ----- ----- ----- -0.544 RESID 231 (R): 0.589 0.143 ----- ----- ----- 0.562 RESID 232 (G): 2.264 ----- ----- ----- ----- 0.579 RESID 233 (A): -0.156 -0.383 ----- ----- ----- 0.460 DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 130 Average Difference: -0.504 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 146 Average Difference: 0.028 +/- 0.371 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: 0.687 ppm Count: 129 Average Difference: -0.145 +/- 0.674 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 109.957 0.633 RESID 93 (G): H 8.400 8.400 8.278 0.122 RESID 94 (L): N 121.810 121.810 123.095 -1.285 RESID 94 (L): HA 4.340 4.340 4.682 -0.342 RESID 94 (L): H 8.090 8.090 8.229 -0.139 RESID 95 (V): N 123.560 123.560 126.216 -2.656 RESID 95 (V): HA 4.360 4.360 4.210 0.150 RESID 95 (V): H 8.190 8.190 8.365 -0.175 RESID 96 (P): HA 4.380 4.380 4.491 -0.111 RESID 97 (R): N 122.050 122.050 119.007 3.043 RESID 97 (R): HA 4.300 4.300 4.530 -0.230 RESID 97 (R): H 8.480 8.480 8.346 0.134 RESID 98 (G): N 110.210 110.210 110.226 -0.016 RESID 98 (G): H 8.460 8.460 8.426 0.034 RESID 99 (S): N 115.420 115.420 118.232 -2.812 RESID 99 (S): HA 4.410 4.410 4.179 0.231 RESID 99 (S): H 8.210 8.210 8.661 -0.451 RESID 100 (H): N 120.680 120.680 119.037 1.643 RESID 100 (H): HA 4.690 4.690 4.357 0.333 RESID 100 (H): H 8.590 8.590 8.579 0.011 RESID 101 (M): N 121.820 121.820 119.610 2.210 RESID 101 (M): HA 4.460 4.460 4.221 0.239 RESID 101 (M): H 8.360 8.360 7.887 0.473 RESID 102 (S): N 117.190 117.190 111.819 5.371 RESID 102 (S): HA 4.440 4.440 4.417 0.023 RESID 102 (S): H 8.400 8.400 7.612 0.788 RESID 103 (N): N 121.040 121.040 120.779 0.261 RESID 103 (N): HA 4.710 4.710 4.387 0.323 RESID 103 (N): H 8.460 8.460 8.174 0.286 RESID 104 (K): N 122.780 122.780 122.028 0.752 RESID 104 (K): HA 4.580 4.580 4.299 0.281 RESID 104 (K): H 8.260 8.260 8.068 0.192 RESID 105 (P): HA 4.440 4.440 4.479 -0.039 RESID 106 (S): N 117.000 117.000 114.185 2.815 RESID 106 (S): HA 4.420 4.420 4.771 -0.351 RESID 106 (S): H 8.460 8.460 8.444 0.016 RESID 107 (K): N 124.200 124.200 121.527 2.673 RESID 107 (K): HA 4.600 4.600 4.590 0.010 RESID 107 (K): H 8.340 8.340 8.453 -0.113 RESID 108 (P): HA 4.410 4.410 4.444 -0.034 RESID 109 (K): N 122.080 122.080 125.112 -3.032 RESID 109 (K): HA 4.330 4.330 4.505 -0.175 RESID 109 (K): H 8.520 8.520 8.569 -0.049 RESID 110 (T): N 115.310 115.310 115.020 0.290 RESID 110 (T): HA 4.320 4.320 4.610 -0.290 RESID 110 (T): H 8.140 8.140 7.741 0.399 RESID 111 (N): N 121.370 121.370 123.257 -1.887 RESID 111 (N): HA 4.710 4.710 4.550 0.160 RESID 111 (N): H 8.540 8.540 8.869 -0.329 RESID 112 (M): N 121.230 121.230 119.127 2.103 RESID 112 (M): HA 4.430 4.430 4.292 0.138 RESID 112 (M): H 8.350 8.350 7.918 0.432 RESID 113 (K): N 122.470 122.470 120.010 2.460 RESID 113 (K): HA 4.240 4.240 4.062 0.178 RESID 113 (K): H 8.300 8.300 8.480 -0.180 RESID 114 (H): N 120.610 120.610 116.717 3.893 RESID 114 (H): HA 4.680 4.680 4.657 0.023 RESID 114 (H): H 8.500 8.500 7.787 0.713 RESID 115 (V): N 122.720 122.720 120.392 2.328 RESID 115 (V): HA 4.090 4.090 4.190 -0.100 RESID 115 (V): H 8.180 8.180 7.553 0.627 RESID 116 (A): N 128.260 128.260 127.816 0.444 RESID 116 (A): HA 4.290 4.290 4.598 -0.308 RESID 116 (A): H 8.460 8.460 7.941 0.519 RESID 117 (G): N 108.680 108.680 107.894 0.786 RESID 117 (G): H 8.370 8.370 8.283 0.087 RESID 118 (A): N 123.850 123.850 122.172 1.678 RESID 118 (A): HA 4.280 4.280 4.509 -0.229 RESID 118 (A): H 8.150 8.150 8.251 -0.101 RESID 119 (A): N 123.270 123.270 124.488 -1.218 RESID 119 (A): HA 4.260 4.260 4.609 -0.349 RESID 119 (A): H 8.290 8.290 8.295 -0.005 RESID 120 (A): N 123.360 123.360 123.348 0.012 RESID 120 (A): HA 4.260 4.260 5.351 -1.091 RESID 120 (A): H 8.210 8.210 10.582 -2.372 RESID 121 (A): N 123.300 123.300 123.166 0.134 RESID 121 (A): HA 4.280 4.280 5.197 -0.917 RESID 121 (A): H 8.230 8.230 10.649 -2.420 RESID 122 (G): N 107.910 107.910 108.483 -0.573 RESID 122 (G): H 8.270 8.270 8.319 -0.049 RESID 123 (A): N 123.520 123.520 124.477 -0.957 RESID 123 (A): HA 4.340 4.340 4.265 0.075 RESID 123 (A): H 8.060 8.060 8.327 -0.267 RESID 124 (V): N 119.560 119.560 116.325 3.235 RESID 124 (V): HA 4.110 4.110 3.817 0.293 RESID 124 (V): H 8.120 8.120 8.190 -0.070 RESID 125 (V): N 124.580 124.580 120.355 4.225 RESID 125 (V): HA 4.070 4.070 4.016 0.054 RESID 125 (V): H 8.260 8.260 7.879 0.381 RESID 126 (G): N 113.250 113.250 108.173 5.077 RESID 126 (G): H 8.550 8.550 7.758 0.792 RESID 127 (G): N 108.350 108.350 108.094 0.256 RESID 127 (G): H 8.260 8.260 7.738 0.522 RESID 128 (L): N 121.710 121.710 120.743 0.967 RESID 128 (L): HA 4.340 4.340 4.038 0.302 RESID 128 (L): H 8.190 8.190 7.877 0.313 RESID 129 (G): N 109.720 109.720 107.357 2.363 RESID 129 (G): H 8.520 8.520 8.080 0.440 RESID 130 (G): N 109.150 109.150 108.296 0.854 RESID 130 (G): H 8.360 8.360 8.261 0.099 RESID 131 (Y): N 117.850 117.850 119.445 -1.595 RESID 131 (Y): HA 4.420 4.420 4.534 -0.114 RESID 131 (Y): H 7.800 7.800 8.054 -0.254 RESID 132 (M): N 121.240 121.240 122.488 -1.248 RESID 132 (M): HA 4.500 4.500 4.602 -0.102 RESID 132 (M): H 9.100 9.100 8.781 0.319 RESID 133 (L): N 121.250 121.250 122.112 -0.862 RESID 133 (L): HA 4.510 4.510 4.493 0.017 RESID 133 (L): H 8.060 8.060 7.445 0.615 RESID 134 (G): N 114.950 114.950 112.731 2.219 RESID 134 (G): H 9.380 9.380 8.493 0.887 RESID 135 (S): N 113.120 113.120 112.259 0.861 RESID 135 (S): HA 4.430 4.430 4.778 -0.348 RESID 135 (S): H 8.290 8.290 8.248 0.042 RESID 136 (V): N 121.990 121.990 117.165 4.825 RESID 136 (V): HA 4.020 4.020 4.535 -0.515 RESID 136 (V): H 8.460 8.460 8.354 0.106 RESID 137 (M): N 126.190 126.190 121.894 4.296 RESID 137 (M): HA 4.760 4.760 4.633 0.127 RESID 137 (M): H 8.850 8.850 8.466 0.384 RESID 138 (S): N 116.250 116.250 116.962 -0.712 RESID 138 (S): HA 4.310 4.310 4.337 -0.027 RESID 138 (S): H 8.400 8.400 7.949 0.451 RESID 139 (R): N 126.250 126.250 121.345 4.905 RESID 139 (R): HA 4.380 4.380 4.275 0.105 RESID 139 (R): H 8.620 8.620 8.547 0.073 RESID 140 (P): HA 4.360 4.360 4.405 -0.045 RESID 141 (L): N 125.260 125.260 121.466 3.794 RESID 141 (L): HA 4.560 4.560 4.219 0.341 RESID 141 (L): H 8.690 8.690 8.256 0.434 RESID 142 (I): N 122.170 122.170 115.830 6.340 RESID 142 (I): HA 3.920 3.920 4.211 -0.291 RESID 142 (I): H 6.950 6.950 7.460 -0.510 RESID 143 (H): N 121.910 121.910 117.748 4.162 RESID 143 (H): HA 4.920 4.920 4.271 0.649 RESID 143 (H): H 8.310 8.310 8.260 0.050 RESID 144 (F): N 125.270 125.270 120.205 5.065 RESID 144 (F): HA 4.210 4.210 4.294 -0.084 RESID 144 (F): H 10.300 10.300 8.648 1.652 RESID 145 (G): N 108.720 108.720 104.235 4.485 RESID 145 (G): H 9.020 9.020 8.800 0.220 RESID 146 (N): N 114.380 114.380 118.750 -4.370 RESID 146 (N): HA 4.850 4.850 4.997 -0.147 RESID 146 (N): H 7.260 7.260 8.111 -0.851 RESID 147 (D): N 123.380 123.380 121.531 1.849 RESID 147 (D): HA 4.420 4.420 4.619 -0.199 RESID 147 (D): H 8.960 8.960 8.701 0.259 RESID 148 (Y): N 120.140 120.140 121.454 -1.314 RESID 148 (Y): HA 4.200 4.200 4.228 -0.028 RESID 148 (Y): H 8.370 8.370 8.389 -0.019 RESID 149 (E): N 119.660 119.660 117.843 1.817 RESID 149 (E): HA 3.520 3.520 3.018 0.502 RESID 149 (E): H 8.320 8.320 8.545 -0.225 RESID 150 (D): N 118.310 118.310 119.123 -0.813 RESID 150 (D): HA 4.670 4.670 4.784 -0.114 RESID 150 (D): H 7.970 7.970 7.771 0.199 RESID 151 (R): N 120.130 120.130 120.148 -0.018 RESID 151 (R): HA 3.990 3.990 4.084 -0.094 RESID 151 (R): H 8.080 8.080 8.063 0.017 RESID 152 (Y): N 121.200 121.200 119.866 1.334 RESID 152 (Y): HA 3.830 3.830 4.208 -0.378 RESID 152 (Y): H 8.460 8.460 8.462 -0.002 RESID 153 (Y): N 119.240 119.240 121.564 -2.324 RESID 153 (Y): HA 4.280 4.280 4.325 -0.045 RESID 153 (Y): H 8.830 8.830 7.744 1.086 RESID 154 (R): N 116.810 116.810 117.235 -0.425 RESID 154 (R): HA 3.670 3.670 3.693 -0.023 RESID 154 (R): H 7.620 7.620 7.538 0.082 RESID 155 (E): N 115.700 115.700 119.342 -3.642 RESID 155 (E): HA 4.080 4.080 4.109 -0.029 RESID 155 (E): H 7.980 7.980 7.659 0.321 RESID 156 (N): N 115.130 115.130 115.478 -0.348 RESID 156 (N): HA 4.590 4.590 4.226 0.364 RESID 156 (N): H 7.560 7.560 8.352 -0.792 RESID 157 (M): N 120.070 120.070 119.754 0.316 RESID 157 (M): HA 3.650 3.650 3.994 -0.344 RESID 157 (M): H 7.570 7.570 7.075 0.495 RESID 158 (Y): N 114.540 114.540 114.585 -0.045 RESID 158 (Y): HA 4.200 4.200 4.229 -0.029 RESID 158 (Y): H 7.560 7.560 7.664 -0.104 RESID 159 (R): N 118.870 118.870 118.369 0.501 RESID 159 (R): HA 4.060 4.060 3.819 0.241 RESID 159 (R): H 7.550 7.550 7.218 0.332 RESID 160 (Y): N 120.320 120.320 113.307 7.013 RESID 160 (Y): HA 4.950 4.950 4.849 0.101 RESID 160 (Y): H 7.450 7.450 6.927 0.523 RESID 161 (P): HA 4.400 4.400 4.582 -0.182 RESID 162 (N): N 115.510 115.510 118.096 -2.586 RESID 162 (N): HA 4.640 4.640 4.721 -0.081 RESID 162 (N): H 8.540 8.540 8.597 -0.057 RESID 163 (Q): N 112.990 112.990 117.607 -4.617 RESID 163 (Q): HA 4.510 4.510 4.515 -0.005 RESID 163 (Q): H 7.300 7.300 7.471 -0.171 RESID 164 (V): N 112.650 112.650 120.547 -7.897 RESID 164 (V): HA 4.910 4.910 4.271 0.639 RESID 164 (V): H 8.590 8.590 8.491 0.099 RESID 165 (Y): N 121.200 121.200 127.039 -5.839 RESID 165 (Y): HA 5.560 5.560 4.761 0.799 RESID 165 (Y): H 8.440 8.440 8.026 0.414 RESID 166 (Y): N 111.090 111.090 121.727 -10.637 RESID 166 (Y): HA 4.800 4.800 4.597 0.203 RESID 166 (Y): H 8.580 8.580 8.757 -0.177 RESID 168 (P): HA 4.580 4.580 4.567 0.013 RESID 169 (V): N 119.110 119.110 124.242 -5.132 RESID 169 (V): HA 4.230 4.230 4.120 0.110 RESID 169 (V): H 8.580 8.580 8.792 -0.212 RESID 171 (Q): N 120.290 120.290 116.576 3.714 RESID 171 (Q): HA 4.420 4.420 4.502 -0.082 RESID 171 (Q): H 7.940 7.940 8.202 -0.262 RESID 174 (N): N 113.430 113.430 119.314 -5.884 RESID 175 (Q): N 119.880 119.880 123.727 -3.847 RESID 175 (Q): H 8.620 8.620 8.820 -0.200 RESID 176 (N): N 117.320 117.320 116.214 1.106 RESID 176 (N): HA 4.210 4.210 4.317 -0.107 RESID 176 (N): H 8.410 8.410 8.549 -0.139 RESID 177 (N): N 118.520 118.520 117.795 0.725 RESID 177 (N): HA 4.560 4.560 4.495 0.065 RESID 177 (N): H 8.580 8.580 7.583 0.997 RESID 179 (V): N 120.290 120.290 116.579 3.711 RESID 179 (V): HA 3.440 3.440 3.706 -0.266 RESID 179 (V): H 8.900 8.900 7.599 1.301 RESID 180 (H): N 116.690 116.690 118.126 -1.436 RESID 180 (H): HA 4.320 4.320 4.283 0.037 RESID 180 (H): H 8.380 8.380 7.620 0.760 RESID 181 (D): N 118.460 118.460 120.583 -2.123 RESID 181 (D): HA 4.550 4.550 4.417 0.133 RESID 181 (D): H 7.480 7.480 8.135 -0.655 RESID 182 (C): N 119.160 119.160 116.922 2.238 RESID 182 (C): HA 4.690 4.690 4.418 0.273 RESID 182 (C): H 8.070 8.070 7.670 0.400 RESID 183 (V): N 124.520 124.520 121.647 2.873 RESID 183 (V): HA 3.660 3.660 3.637 0.023 RESID 183 (V): H 9.200 9.200 7.908 1.292 RESID 184 (N): N 116.560 116.560 118.173 -1.613 RESID 184 (N): HA 4.300 4.300 4.514 -0.214 RESID 184 (N): H 7.650 7.650 7.372 0.278 RESID 185 (I): N 117.930 117.930 119.970 -2.040 RESID 185 (I): HA 3.760 3.760 3.723 0.037 RESID 185 (I): H 8.600 8.600 7.473 1.127 RESID 186 (T): N 118.220 118.220 115.434 2.786 RESID 186 (T): HA 4.070 4.070 4.258 -0.188 RESID 186 (T): H 8.150 8.150 7.792 0.358 RESID 187 (V): N 120.970 120.970 121.938 -0.968 RESID 187 (V): HA 3.590 3.590 3.654 -0.064 RESID 187 (V): H 8.780 8.780 7.500 1.280 RESID 188 (K): N 121.550 121.550 118.371 3.179 RESID 188 (K): HA 4.040 4.040 3.923 0.117 RESID 188 (K): H 7.870 7.870 8.101 -0.231 RESID 189 (Q): N 117.000 117.000 118.291 -1.291 RESID 189 (Q): HA 4.040 4.040 4.121 -0.081 RESID 189 (Q): H 8.520 8.520 7.688 0.832 RESID 190 (H): N 118.710 118.710 120.431 -1.721 RESID 190 (H): HA 4.580 4.580 4.254 0.326 RESID 190 (H): H 8.310 8.310 8.486 -0.176 RESID 191 (T): N 113.400 113.400 112.937 0.463 RESID 191 (T): HA 4.080 4.080 4.014 0.066 RESID 191 (T): H 8.250 8.250 7.438 0.812 RESID 192 (V): N 122.660 122.660 119.045 3.615 RESID 192 (V): HA 3.940 3.940 3.869 0.071 RESID 192 (V): H 8.060 8.060 7.414 0.646 RESID 193 (T): N 115.560 115.560 113.442 2.118 RESID 193 (T): HA 4.130 4.130 4.129 0.001 RESID 193 (T): H 8.190 8.190 8.706 -0.516 RESID 194 (T): N 115.140 115.140 111.721 3.419 RESID 194 (T): HA 4.080 4.080 4.507 -0.427 RESID 194 (T): H 7.970 7.970 7.236 0.734 RESID 195 (T): N 117.160 117.160 118.741 -1.581 RESID 195 (T): HA 4.370 4.370 4.083 0.287 RESID 195 (T): H 8.170 8.170 8.232 -0.062 RESID 196 (T): N 116.530 116.530 114.804 1.726 RESID 196 (T): HA 4.180 4.180 4.193 -0.013 RESID 196 (T): H 7.940 7.940 8.249 -0.309 RESID 197 (K): N 120.250 120.250 119.293 0.957 RESID 197 (K): HA 4.360 4.360 4.516 -0.156 RESID 197 (K): H 7.620 7.620 7.602 0.018 RESID 198 (G): N 108.170 108.170 108.087 0.083 RESID 198 (G): H 7.980 7.980 8.134 -0.154 RESID 199 (E): N 120.080 120.080 119.074 1.006 RESID 199 (E): HA 4.270 4.270 4.091 0.179 RESID 199 (E): H 7.580 7.580 7.697 -0.117 RESID 200 (N): N 119.220 119.220 123.753 -4.533 RESID 200 (N): HA 4.700 4.700 4.742 -0.042 RESID 200 (N): H 8.460 8.460 8.366 0.094 RESID 201 (F): N 121.600 121.600 115.616 5.984 RESID 201 (F): HA 5.230 5.230 4.974 0.256 RESID 201 (F): H 8.620 8.620 6.733 1.887 RESID 202 (T): N 115.650 115.650 109.203 6.447 RESID 202 (T): HA 4.620 4.620 4.627 -0.007 RESID 202 (T): H 9.630 9.630 8.324 1.306 RESID 203 (E): N 119.650 119.650 118.987 0.663 RESID 203 (E): HA 4.030 4.030 4.228 -0.198 RESID 203 (E): H 9.090 9.090 8.914 0.176 RESID 204 (T): N 116.320 116.320 114.748 1.572 RESID 204 (T): HA 3.780 3.780 4.105 -0.325 RESID 204 (T): H 7.910 7.910 7.653 0.257 RESID 205 (D): N 119.310 119.310 122.216 -2.906 RESID 205 (D): HA 4.510 4.510 4.574 -0.064 RESID 205 (D): H 7.480 7.480 7.930 -0.450 RESID 206 (I): N 118.740 118.740 120.921 -2.181 RESID 206 (I): HA 3.410 3.410 3.572 -0.162 RESID 206 (I): H 8.060 8.060 7.364 0.696 RESID 207 (K): N 119.370 119.370 119.945 -0.575 RESID 207 (K): HA 4.030 4.030 3.925 0.105 RESID 207 (K): H 7.770 7.770 7.512 0.258 RESID 208 (I): N 119.650 119.650 119.006 0.644 RESID 208 (I): HA 3.600 3.600 3.725 -0.125 RESID 208 (I): H 7.980 7.980 7.398 0.582 RESID 209 (M): N 119.140 119.140 120.139 -0.999 RESID 209 (M): HA 3.440 3.440 3.562 -0.122 RESID 209 (M): H 8.790 8.790 8.158 0.632 RESID 210 (E): N 117.300 117.300 118.334 -1.034 RESID 210 (E): HA 3.610 3.610 3.932 -0.322 RESID 210 (E): H 8.570 8.570 8.423 0.147 RESID 211 (R): N 117.920 117.920 119.805 -1.885 RESID 211 (R): HA 4.160 4.160 4.115 0.045 RESID 211 (R): H 7.190 7.190 7.592 -0.402 RESID 212 (V): N 120.210 120.210 117.738 2.472 RESID 212 (V): HA 3.470 3.470 3.574 -0.104 RESID 212 (V): H 8.290 8.290 7.876 0.414 RESID 213 (V): N 119.480 119.480 120.896 -1.416 RESID 213 (V): HA 3.630 3.630 3.549 0.081 RESID 213 (V): H 9.100 9.100 7.662 1.438 RESID 214 (E): N 121.370 121.370 118.326 3.044 RESID 214 (E): HA 3.540 3.540 4.012 -0.472 RESID 214 (E): H 8.080 8.080 8.213 -0.133 RESID 215 (Q): N 114.730 114.730 118.772 -4.042 RESID 215 (Q): HA 3.940 3.940 4.132 -0.192 RESID 215 (Q): H 7.100 7.100 8.135 -1.035 RESID 216 (M): N 119.520 119.520 118.782 0.738 RESID 216 (M): HA 4.110 4.110 4.282 -0.172 RESID 216 (M): H 7.940 7.940 7.684 0.256 RESID 217 (C): N 119.170 119.170 118.149 1.021 RESID 217 (C): HA 4.360 4.360 4.261 0.099 RESID 217 (C): H 9.290 9.290 7.947 1.343 RESID 218 (I): N 123.870 123.870 119.753 4.117 RESID 218 (I): HA 3.490 3.490 3.835 -0.345 RESID 218 (I): H 8.310 8.310 8.080 0.230 RESID 219 (T): N 118.570 118.570 115.233 3.337 RESID 219 (T): HA 3.890 3.890 4.041 -0.151 RESID 219 (T): H 8.070 8.070 7.860 0.210 RESID 220 (Q): N 122.480 122.480 121.133 1.347 RESID 220 (Q): HA 3.620 3.620 4.053 -0.433 RESID 220 (Q): H 8.780 8.780 7.761 1.019 RESID 221 (Y): N 120.580 120.580 120.693 -0.113 RESID 221 (Y): HA 2.880 2.880 4.015 -1.135 RESID 221 (Y): H 8.600 8.600 7.548 1.052 RESID 222 (Q): N 119.960 119.960 116.729 3.231 RESID 222 (Q): HA 3.710 3.710 3.495 0.215 RESID 222 (Q): H 8.210 8.210 7.721 0.489 RESID 223 (R): N 119.030 119.030 120.480 -1.450 RESID 223 (R): HA 3.950 3.950 3.866 0.084 RESID 223 (R): H 8.030 8.030 7.644 0.386 RESID 224 (E): N 117.750 117.750 117.327 0.423 RESID 224 (E): HA 4.010 4.010 3.958 0.052 RESID 224 (E): H 8.300 8.300 7.581 0.719 RESID 225 (S): N 115.030 115.030 116.115 -1.085 RESID 225 (S): HA 3.950 3.950 4.014 -0.064 RESID 225 (S): H 8.310 8.310 8.064 0.246 RESID 226 (Q): N 120.360 120.360 121.113 -0.753 RESID 226 (Q): HA 4.130 4.130 3.774 0.356 RESID 226 (Q): H 7.620 7.620 8.104 -0.484 RESID 227 (A): N 121.010 121.010 120.441 0.569 RESID 227 (A): HA 4.140 4.140 4.071 0.069 RESID 227 (A): H 7.590 7.590 8.049 -0.459 RESID 228 (Y): N 118.650 118.650 119.037 -0.387 RESID 228 (Y): HA 4.210 4.210 4.298 -0.088 RESID 228 (Y): H 7.910 7.910 7.466 0.444 RESID 229 (Y): N 118.580 118.580 118.935 -0.355 RESID 229 (Y): HA 4.340 4.340 3.761 0.579 RESID 229 (Y): H 7.860 7.860 8.689 -0.829 RESID 230 (Q): N 119.830 119.830 116.366 3.464 RESID 230 (Q): HA 4.210 4.210 3.949 0.261 RESID 230 (Q): H 7.910 7.910 8.339 -0.429 RESID 231 (R): N 120.880 120.880 119.383 1.497 RESID 231 (R): HA 4.240 4.240 4.009 0.231 RESID 231 (R): H 7.970 7.970 7.430 0.540 RESID 232 (G): N 109.490 109.490 106.396 3.094 RESID 232 (G): H 8.240 8.240 7.392 0.848 RESID 233 (A): N 124.110 124.110 123.969 0.141 RESID 233 (A): HA 4.340 4.340 4.137 0.203 RESID 233 (A): H 8.070 8.070 7.533 0.537 N HA C CA CB H RESID 94 (L): -1.285 -0.342 ----- ----- ----- -0.139 RESID 95 (V): -2.656 0.150 ----- ----- ----- -0.175 RESID 96 (P): ----- -0.111 ----- ----- ----- ----- RESID 97 (R): 3.043 -0.230 ----- ----- ----- 0.134 RESID 98 (G): -0.016 ----- ----- ----- ----- 0.034 RESID 99 (S): -2.812 0.231 ----- ----- ----- -0.451 RESID 100 (H): 1.643 0.333 ----- ----- ----- 0.011 RESID 101 (M): 2.210 0.239 ----- ----- ----- 0.473 RESID 102 (S): 5.371 0.023 ----- ----- ----- 0.788 RESID 103 (N): 0.261 0.323 ----- ----- ----- 0.286 RESID 104 (K): 0.752 0.281 ----- ----- ----- 0.192 RESID 105 (P): ----- -0.039 ----- ----- ----- ----- RESID 106 (S): 2.815 -0.351 ----- ----- ----- 0.016 RESID 107 (K): 2.673 0.010 ----- ----- ----- -0.113 RESID 108 (P): ----- -0.034 ----- ----- ----- ----- RESID 109 (K): -3.032 -0.175 ----- ----- ----- -0.049 RESID 110 (T): 0.290 -0.290 ----- ----- ----- 0.399 RESID 111 (N): -1.887 0.160 ----- ----- ----- -0.329 RESID 112 (M): 2.103 0.138 ----- ----- ----- 0.432 RESID 113 (K): 2.460 0.178 ----- ----- ----- -0.180 RESID 114 (H): 3.893 0.023 ----- ----- ----- 0.713 RESID 115 (V): 2.328 -0.100 ----- ----- ----- 0.627 RESID 116 (A): 0.444 -0.308 ----- ----- ----- 0.519 RESID 117 (G): 0.786 ----- ----- ----- ----- 0.087 RESID 118 (A): 1.678 -0.229 ----- ----- ----- -0.101 RESID 119 (A): -1.218 -0.349 ----- ----- ----- -0.005 RESID 120 (A): 0.012 -1.091 ----- ----- ----- -2.372 RESID 121 (A): 0.134 -0.917 ----- ----- ----- -2.420 RESID 122 (G): -0.573 ----- ----- ----- ----- -0.049 RESID 123 (A): -0.957 0.075 ----- ----- ----- -0.267 RESID 124 (V): 3.235 0.293 ----- ----- ----- -0.070 RESID 125 (V): 4.225 0.054 ----- ----- ----- 0.381 RESID 126 (G): 5.077 ----- ----- ----- ----- 0.792 RESID 127 (G): 0.256 ----- ----- ----- ----- 0.522 RESID 128 (L): 0.967 0.302 ----- ----- ----- 0.313 RESID 129 (G): 2.363 ----- ----- ----- ----- 0.440 RESID 130 (G): 0.854 ----- ----- ----- ----- 0.099 RESID 131 (Y): -1.595 -0.114 ----- ----- ----- -0.254 RESID 132 (M): -1.248 -0.102 ----- ----- ----- 0.319 RESID 133 (L): -0.862 0.017 ----- ----- ----- 0.615 RESID 134 (G): 2.219 ----- ----- ----- ----- 0.887 RESID 135 (S): 0.861 -0.348 ----- ----- ----- 0.042 RESID 136 (V): 4.825 -0.515 ----- ----- ----- 0.106 RESID 137 (M): 4.296 0.127 ----- ----- ----- 0.384 RESID 138 (S): -0.712 -0.027 ----- ----- ----- 0.451 RESID 139 (R): 4.905 0.105 ----- ----- ----- 0.073 RESID 140 (P): ----- -0.045 ----- ----- ----- ----- RESID 141 (L): 3.794 0.341 ----- ----- ----- 0.434 RESID 142 (I): 6.340 -0.291 ----- ----- ----- -0.510 RESID 143 (H): 4.162 0.649 ----- ----- ----- 0.050 RESID 144 (F): 5.065 -0.084 ----- ----- ----- 1.652 RESID 145 (G): 4.485 ----- ----- ----- ----- 0.220 RESID 146 (N): -4.370 -0.147 ----- ----- ----- -0.851 RESID 147 (D): 1.849 -0.199 ----- ----- ----- 0.259 RESID 148 (Y): -1.314 -0.028 ----- ----- ----- -0.019 RESID 149 (E): 1.817 0.502 ----- ----- ----- -0.225 RESID 150 (D): -0.813 -0.114 ----- ----- ----- 0.199 RESID 151 (R): -0.018 -0.094 ----- ----- ----- 0.017 RESID 152 (Y): 1.334 -0.378 ----- ----- ----- -0.002 RESID 153 (Y): -2.324 -0.045 ----- ----- ----- 1.086 RESID 154 (R): -0.425 -0.023 ----- ----- ----- 0.082 RESID 155 (E): -3.642 -0.029 ----- ----- ----- 0.321 RESID 156 (N): -0.348 0.364 ----- ----- ----- -0.792 RESID 157 (M): 0.316 -0.344 ----- ----- ----- 0.495 RESID 158 (Y): -0.045 -0.029 ----- ----- ----- -0.104 RESID 159 (R): 0.501 0.241 ----- ----- ----- 0.332 RESID 160 (Y): 7.013 0.101 ----- ----- ----- 0.523 RESID 161 (P): ----- -0.182 ----- ----- ----- ----- RESID 162 (N): -2.586 -0.081 ----- ----- ----- -0.057 RESID 163 (Q): -4.617 -0.005 ----- ----- ----- -0.171 RESID 164 (V): -7.897 0.639 ----- ----- ----- 0.099 RESID 165 (Y): -5.839 0.799 ----- ----- ----- 0.414 RESID 166 (Y): -10.637 0.203 ----- ----- ----- -0.177 RESID 168 (P): ----- 0.013 ----- ----- ----- ----- RESID 169 (V): -5.132 0.110 ----- ----- ----- -0.212 RESID 171 (Q): 3.714 -0.082 ----- ----- ----- -0.262 RESID 174 (N): -5.884 ----- ----- ----- ----- ----- RESID 175 (Q): -3.847 ----- ----- ----- ----- -0.200 RESID 176 (N): 1.106 -0.107 ----- ----- ----- -0.139 RESID 177 (N): 0.725 0.065 ----- ----- ----- 0.997 RESID 179 (V): 3.711 -0.266 ----- ----- ----- 1.301 RESID 180 (H): -1.436 0.037 ----- ----- ----- 0.760 RESID 181 (D): -2.123 0.133 ----- ----- ----- -0.655 RESID 182 (C): 2.238 0.273 ----- ----- ----- 0.400 RESID 183 (V): 2.873 0.023 ----- ----- ----- 1.292 RESID 184 (N): -1.613 -0.214 ----- ----- ----- 0.278 RESID 185 (I): -2.040 0.037 ----- ----- ----- 1.127 RESID 186 (T): 2.786 -0.188 ----- ----- ----- 0.358 RESID 187 (V): -0.968 -0.064 ----- ----- ----- 1.280 RESID 188 (K): 3.179 0.117 ----- ----- ----- -0.231 RESID 189 (Q): -1.291 -0.081 ----- ----- ----- 0.832 RESID 190 (H): -1.721 0.326 ----- ----- ----- -0.176 RESID 191 (T): 0.463 0.066 ----- ----- ----- 0.812 RESID 192 (V): 3.615 0.071 ----- ----- ----- 0.646 RESID 193 (T): 2.118 0.001 ----- ----- ----- -0.516 RESID 194 (T): 3.419 -0.427 ----- ----- ----- 0.734 RESID 195 (T): -1.581 0.287 ----- ----- ----- -0.062 RESID 196 (T): 1.726 -0.013 ----- ----- ----- -0.309 RESID 197 (K): 0.957 -0.156 ----- ----- ----- 0.018 RESID 198 (G): 0.083 ----- ----- ----- ----- -0.154 RESID 199 (E): 1.006 0.179 ----- ----- ----- -0.117 RESID 200 (N): -4.533 -0.042 ----- ----- ----- 0.094 RESID 201 (F): 5.984 0.256 ----- ----- ----- 1.887 RESID 202 (T): 6.447 -0.007 ----- ----- ----- 1.306 RESID 203 (E): 0.663 -0.198 ----- ----- ----- 0.176 RESID 204 (T): 1.572 -0.325 ----- ----- ----- 0.257 RESID 205 (D): -2.906 -0.064 ----- ----- ----- -0.450 RESID 206 (I): -2.181 -0.162 ----- ----- ----- 0.696 RESID 207 (K): -0.575 0.105 ----- ----- ----- 0.258 RESID 208 (I): 0.644 -0.125 ----- ----- ----- 0.582 RESID 209 (M): -0.999 -0.122 ----- ----- ----- 0.632 RESID 210 (E): -1.034 -0.322 ----- ----- ----- 0.147 RESID 211 (R): -1.885 0.045 ----- ----- ----- -0.402 RESID 212 (V): 2.472 -0.104 ----- ----- ----- 0.414 RESID 213 (V): -1.416 0.081 ----- ----- ----- 1.438 RESID 214 (E): 3.044 -0.472 ----- ----- ----- -0.133 RESID 215 (Q): -4.042 -0.192 ----- ----- ----- -1.035 RESID 216 (M): 0.738 -0.172 ----- ----- ----- 0.256 RESID 217 (C): 1.021 0.099 ----- ----- ----- 1.343 RESID 218 (I): 4.117 -0.345 ----- ----- ----- 0.230 RESID 219 (T): 3.337 -0.151 ----- ----- ----- 0.210 RESID 220 (Q): 1.347 -0.433 ----- ----- ----- 1.019 RESID 221 (Y): -0.113 -1.135 ----- ----- ----- 1.052 RESID 222 (Q): 3.231 0.215 ----- ----- ----- 0.489 RESID 223 (R): -1.450 0.084 ----- ----- ----- 0.386 RESID 224 (E): 0.423 0.052 ----- ----- ----- 0.719 RESID 225 (S): -1.085 -0.064 ----- ----- ----- 0.246 RESID 226 (Q): -0.753 0.356 ----- ----- ----- -0.484 RESID 227 (A): 0.569 0.069 ----- ----- ----- -0.459 RESID 228 (Y): -0.387 -0.088 ----- ----- ----- 0.444 RESID 229 (Y): -0.355 0.579 ----- ----- ----- -0.829 RESID 230 (Q): 3.464 0.261 ----- ----- ----- -0.429 RESID 231 (R): 1.497 0.231 ----- ----- ----- 0.540 RESID 232 (G): 3.094 ----- ----- ----- ----- 0.848 RESID 233 (A): 0.141 0.203 ----- ----- ----- 0.537 DATA CS_STAT_INFO N RMS: 2.958 ppm Count: 130 Average Difference: -0.513 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 146 Average Difference: 0.016 +/- 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: 0.649 ppm Count: 129 Average Difference: -0.204 +/- 0.618 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 110.929 -0.339 RESID 93 (G): H 8.400 8.400 8.410 -0.010 RESID 94 (L): N 121.810 121.810 122.695 -0.885 RESID 94 (L): HA 4.340 4.340 4.611 -0.271 RESID 94 (L): H 8.090 8.090 8.214 -0.124 RESID 95 (V): N 123.560 123.560 121.126 2.434 RESID 95 (V): HA 4.360 4.360 4.482 -0.122 RESID 95 (V): H 8.190 8.190 8.222 -0.032 RESID 96 (P): HA 4.380 4.380 4.581 -0.201 RESID 97 (R): N 122.050 122.050 121.942 0.108 RESID 97 (R): HA 4.300 4.300 4.615 -0.315 RESID 97 (R): H 8.480 8.480 8.117 0.363 RESID 98 (G): N 110.210 110.210 111.044 -0.834 RESID 98 (G): H 8.460 8.460 8.399 0.061 RESID 99 (S): N 115.420 115.420 118.686 -3.266 RESID 99 (S): HA 4.410 4.410 4.150 0.260 RESID 99 (S): H 8.210 8.210 8.752 -0.542 RESID 100 (H): N 120.680 120.680 118.874 1.806 RESID 100 (H): HA 4.690 4.690 4.367 0.323 RESID 100 (H): H 8.590 8.590 8.708 -0.118 RESID 101 (M): N 121.820 121.820 117.564 4.256 RESID 101 (M): HA 4.460 4.460 4.255 0.205 RESID 101 (M): H 8.360 8.360 7.832 0.528 RESID 102 (S): N 117.190 117.190 113.900 3.290 RESID 102 (S): HA 4.440 4.440 4.228 0.212 RESID 102 (S): H 8.400 8.400 7.941 0.459 RESID 103 (N): N 121.040 121.040 117.838 3.202 RESID 103 (N): HA 4.710 4.710 4.393 0.317 RESID 103 (N): H 8.460 8.460 8.206 0.254 RESID 104 (K): N 122.780 122.780 117.012 5.768 RESID 104 (K): HA 4.580 4.580 4.772 -0.192 RESID 104 (K): H 8.260 8.260 7.577 0.683 RESID 105 (P): HA 4.440 4.440 4.468 -0.028 RESID 106 (S): N 117.000 117.000 120.878 -3.878 RESID 106 (S): HA 4.420 4.420 4.492 -0.072 RESID 106 (S): H 8.460 8.460 8.501 -0.041 RESID 107 (K): N 124.200 124.200 122.024 2.176 RESID 107 (K): HA 4.600 4.600 4.552 0.048 RESID 107 (K): H 8.340 8.340 7.701 0.639 RESID 108 (P): HA 4.410 4.410 4.436 -0.026 RESID 109 (K): N 122.080 122.080 124.163 -2.083 RESID 109 (K): HA 4.330 4.330 4.655 -0.325 RESID 109 (K): H 8.520 8.520 7.882 0.638 RESID 110 (T): N 115.310 115.310 114.718 0.592 RESID 110 (T): HA 4.320 4.320 4.607 -0.287 RESID 110 (T): H 8.140 8.140 8.398 -0.258 RESID 111 (N): N 121.370 121.370 122.955 -1.585 RESID 111 (N): HA 4.710 4.710 4.624 0.086 RESID 111 (N): H 8.540 8.540 8.654 -0.114 RESID 112 (M): N 121.230 121.230 120.800 0.430 RESID 112 (M): HA 4.430 4.430 4.258 0.172 RESID 112 (M): H 8.350 8.350 8.206 0.144 RESID 113 (K): N 122.470 122.470 117.603 4.867 RESID 113 (K): HA 4.240 4.240 4.150 0.090 RESID 113 (K): H 8.300 8.300 8.614 -0.314 RESID 114 (H): N 120.610 120.610 115.531 5.079 RESID 114 (H): HA 4.680 4.680 4.623 0.057 RESID 114 (H): H 8.500 8.500 7.930 0.570 RESID 115 (V): N 122.720 122.720 118.811 3.909 RESID 115 (V): HA 4.090 4.090 4.252 -0.162 RESID 115 (V): H 8.180 8.180 7.401 0.779 RESID 116 (A): N 128.260 128.260 126.222 2.038 RESID 116 (A): HA 4.290 4.290 4.673 -0.383 RESID 116 (A): H 8.460 8.460 8.100 0.360 RESID 117 (G): N 108.680 108.680 107.746 0.934 RESID 117 (G): H 8.370 8.370 9.578 -1.208 RESID 118 (A): N 123.850 123.850 121.280 2.570 RESID 118 (A): HA 4.280 4.280 5.279 -0.999 RESID 118 (A): H 8.150 8.150 10.060 -1.910 RESID 119 (A): N 123.270 123.270 122.020 1.250 RESID 119 (A): HA 4.260 4.260 5.320 -1.060 RESID 119 (A): H 8.290 8.290 10.342 -2.053 RESID 120 (A): N 123.360 123.360 121.926 1.434 RESID 120 (A): HA 4.260 4.260 5.320 -1.060 RESID 120 (A): H 8.210 8.210 10.493 -2.283 RESID 121 (A): N 123.300 123.300 120.662 2.638 RESID 121 (A): HA 4.280 4.280 4.651 -0.371 RESID 121 (A): H 8.230 8.230 8.513 -0.283 RESID 122 (G): N 107.910 107.910 107.410 0.500 RESID 122 (G): H 8.270 8.270 8.464 -0.194 RESID 123 (A): N 123.520 123.520 124.508 -0.988 RESID 123 (A): HA 4.340 4.340 4.205 0.135 RESID 123 (A): H 8.060 8.060 8.269 -0.209 RESID 124 (V): N 119.560 119.560 119.143 0.417 RESID 124 (V): HA 4.110 4.110 3.740 0.370 RESID 124 (V): H 8.120 8.120 8.081 0.039 RESID 125 (V): N 124.580 124.580 119.113 5.467 RESID 125 (V): HA 4.070 4.070 3.687 0.383 RESID 125 (V): H 8.260 8.260 7.559 0.701 RESID 126 (G): N 113.250 113.250 107.151 6.099 RESID 126 (G): H 8.550 8.550 8.095 0.455 RESID 127 (G): N 108.350 108.350 109.184 -0.834 RESID 127 (G): H 8.260 8.260 7.956 0.304 RESID 128 (L): N 121.710 121.710 122.075 -0.365 RESID 128 (L): HA 4.340 4.340 4.548 -0.208 RESID 128 (L): H 8.190 8.190 7.428 0.762 RESID 129 (G): N 109.720 109.720 108.695 1.025 RESID 129 (G): H 8.520 8.520 8.323 0.197 RESID 130 (G): N 109.150 109.150 110.630 -1.480 RESID 130 (G): H 8.360 8.360 7.871 0.489 RESID 131 (Y): N 117.850 117.850 118.259 -0.409 RESID 131 (Y): HA 4.420 4.420 4.203 0.217 RESID 131 (Y): H 7.800 7.800 8.091 -0.291 RESID 132 (M): N 121.240 121.240 121.776 -0.536 RESID 132 (M): HA 4.500 4.500 4.570 -0.070 RESID 132 (M): H 9.100 9.100 8.685 0.415 RESID 133 (L): N 121.250 121.250 121.337 -0.087 RESID 133 (L): HA 4.510 4.510 3.629 0.881 RESID 133 (L): H 8.060 8.060 7.657 0.403 RESID 134 (G): N 114.950 114.950 114.958 -0.008 RESID 134 (G): H 9.380 9.380 8.029 1.351 RESID 135 (S): N 113.120 113.120 113.962 -0.842 RESID 135 (S): HA 4.430 4.430 4.705 -0.275 RESID 135 (S): H 8.290 8.290 8.520 -0.230 RESID 136 (V): N 121.990 121.990 121.075 0.915 RESID 136 (V): HA 4.020 4.020 4.320 -0.300 RESID 136 (V): H 8.460 8.460 8.457 0.003 RESID 137 (M): N 126.190 126.190 127.076 -0.886 RESID 137 (M): HA 4.760 4.760 4.741 0.019 RESID 137 (M): H 8.850 8.850 8.713 0.137 RESID 138 (S): N 116.250 116.250 116.634 -0.384 RESID 138 (S): HA 4.310 4.310 4.564 -0.254 RESID 138 (S): H 8.400 8.400 8.160 0.240 RESID 139 (R): N 126.250 126.250 123.560 2.690 RESID 139 (R): HA 4.380 4.380 4.450 -0.070 RESID 139 (R): H 8.620 8.620 8.546 0.074 RESID 140 (P): HA 4.360 4.360 4.583 -0.223 RESID 141 (L): N 125.260 125.260 123.534 1.726 RESID 141 (L): HA 4.560 4.560 4.164 0.396 RESID 141 (L): H 8.690 8.690 8.379 0.311 RESID 142 (I): N 122.170 122.170 113.781 8.389 RESID 142 (I): HA 3.920 3.920 3.953 -0.033 RESID 142 (I): H 6.950 6.950 7.815 -0.865 RESID 143 (H): N 121.910 121.910 118.239 3.671 RESID 143 (H): HA 4.920 4.920 4.195 0.725 RESID 143 (H): H 8.310 8.310 8.310 0.000 RESID 144 (F): N 125.270 125.270 119.597 5.673 RESID 144 (F): HA 4.210 4.210 4.278 -0.068 RESID 144 (F): H 10.300 10.300 8.300 2.000 RESID 145 (G): N 108.720 108.720 105.307 3.413 RESID 145 (G): H 9.020 9.020 8.018 1.002 RESID 146 (N): N 114.380 114.380 119.249 -4.869 RESID 146 (N): HA 4.850 4.850 5.024 -0.174 RESID 146 (N): H 7.260 7.260 8.017 -0.757 RESID 147 (D): N 123.380 123.380 120.742 2.638 RESID 147 (D): HA 4.420 4.420 4.628 -0.208 RESID 147 (D): H 8.960 8.960 8.864 0.096 RESID 148 (Y): N 120.140 120.140 121.120 -0.980 RESID 148 (Y): HA 4.200 4.200 4.354 -0.153 RESID 148 (Y): H 8.370 8.370 8.192 0.178 RESID 149 (E): N 119.660 119.660 117.996 1.664 RESID 149 (E): HA 3.520 3.520 3.005 0.515 RESID 149 (E): H 8.320 8.320 8.372 -0.052 RESID 150 (D): N 118.310 118.310 119.245 -0.935 RESID 150 (D): HA 4.670 4.670 4.689 -0.019 RESID 150 (D): H 7.970 7.970 7.725 0.245 RESID 151 (R): N 120.130 120.130 120.441 -0.311 RESID 151 (R): HA 3.990 3.990 4.108 -0.118 RESID 151 (R): H 8.080 8.080 7.951 0.129 RESID 152 (Y): N 121.200 121.200 118.915 2.285 RESID 152 (Y): HA 3.830 3.830 4.257 -0.427 RESID 152 (Y): H 8.460 8.460 8.694 -0.234 RESID 153 (Y): N 119.240 119.240 120.690 -1.450 RESID 153 (Y): HA 4.280 4.280 4.342 -0.062 RESID 153 (Y): H 8.830 8.830 8.029 0.801 RESID 154 (R): N 116.810 116.810 117.086 -0.276 RESID 154 (R): HA 3.670 3.670 3.667 0.003 RESID 154 (R): H 7.620 7.620 7.628 -0.008 RESID 155 (E): N 115.700 115.700 118.626 -2.926 RESID 155 (E): HA 4.080 4.080 4.028 0.052 RESID 155 (E): H 7.980 7.980 7.979 0.001 RESID 156 (N): N 115.130 115.130 116.892 -1.762 RESID 156 (N): HA 4.590 4.590 4.183 0.407 RESID 156 (N): H 7.560 7.560 8.126 -0.566 RESID 157 (M): N 120.070 120.070 117.976 2.094 RESID 157 (M): HA 3.650 3.650 3.981 -0.331 RESID 157 (M): H 7.570 7.570 6.774 0.796 RESID 158 (Y): N 114.540 114.540 112.272 2.268 RESID 158 (Y): HA 4.200 4.200 4.563 -0.363 RESID 158 (Y): H 7.560 7.560 6.978 0.582 RESID 159 (R): N 118.870 118.870 119.932 -1.062 RESID 159 (R): HA 4.060 4.060 4.263 -0.203 RESID 159 (R): H 7.550 7.550 7.157 0.393 RESID 160 (Y): N 120.320 120.320 113.473 6.847 RESID 160 (Y): HA 4.950 4.950 5.221 -0.271 RESID 160 (Y): H 7.450 7.450 7.016 0.434 RESID 161 (P): HA 4.400 4.400 4.566 -0.166 RESID 162 (N): N 115.510 115.510 116.778 -1.268 RESID 162 (N): HA 4.640 4.640 4.808 -0.168 RESID 162 (N): H 8.540 8.540 8.550 -0.010 RESID 163 (Q): N 112.990 112.990 116.911 -3.921 RESID 163 (Q): HA 4.510 4.510 4.533 -0.023 RESID 163 (Q): H 7.300 7.300 7.585 -0.285 RESID 164 (V): N 112.650 112.650 119.404 -6.754 RESID 164 (V): HA 4.910 4.910 4.363 0.547 RESID 164 (V): H 8.590 8.590 8.380 0.210 RESID 165 (Y): N 121.200 121.200 127.790 -6.590 RESID 165 (Y): HA 5.560 5.560 4.463 1.097 RESID 165 (Y): H 8.440 8.440 8.313 0.127 RESID 166 (Y): N 111.090 111.090 118.733 -7.643 RESID 166 (Y): HA 4.800 4.800 5.106 -0.306 RESID 166 (Y): H 8.580 8.580 8.034 0.546 RESID 168 (P): HA 4.580 4.580 4.585 -0.005 RESID 169 (V): N 119.110 119.110 123.793 -4.683 RESID 169 (V): HA 4.230 4.230 4.236 -0.006 RESID 169 (V): H 8.580 8.580 7.697 0.883 RESID 171 (Q): N 120.290 120.290 114.743 5.547 RESID 171 (Q): HA 4.420 4.420 3.937 0.483 RESID 171 (Q): H 7.940 7.940 8.684 -0.744 RESID 174 (N): N 113.430 113.430 120.721 -7.291 RESID 175 (Q): N 119.880 119.880 120.933 -1.053 RESID 175 (Q): H 8.620 8.620 8.762 -0.142 RESID 176 (N): N 117.320 117.320 116.687 0.633 RESID 176 (N): HA 4.210 4.210 4.498 -0.288 RESID 176 (N): H 8.410 8.410 8.670 -0.260 RESID 177 (N): N 118.520 118.520 116.951 1.569 RESID 177 (N): HA 4.560 4.560 4.830 -0.270 RESID 177 (N): H 8.580 8.580 8.509 0.071 RESID 179 (V): N 120.290 120.290 115.783 4.507 RESID 179 (V): HA 3.440 3.440 3.685 -0.245 RESID 179 (V): H 8.900 8.900 7.859 1.041 RESID 180 (H): N 116.690 116.690 119.184 -2.494 RESID 180 (H): HA 4.320 4.320 4.118 0.202 RESID 180 (H): H 8.380 8.380 8.384 -0.004 RESID 181 (D): N 118.460 118.460 118.714 -0.254 RESID 181 (D): HA 4.550 4.550 4.506 0.044 RESID 181 (D): H 7.480 7.480 7.930 -0.450 RESID 182 (C): N 119.160 119.160 119.738 -0.578 RESID 182 (C): HA 4.690 4.690 4.273 0.417 RESID 182 (C): H 8.070 8.070 7.560 0.510 RESID 183 (V): N 124.520 124.520 119.872 4.648 RESID 183 (V): HA 3.660 3.660 3.738 -0.078 RESID 183 (V): H 9.200 9.200 8.205 0.995 RESID 184 (N): N 116.560 116.560 119.773 -3.213 RESID 184 (N): HA 4.300 4.300 4.497 -0.197 RESID 184 (N): H 7.650 7.650 7.504 0.146 RESID 185 (I): N 117.930 117.930 118.830 -0.900 RESID 185 (I): HA 3.760 3.760 3.729 0.031 RESID 185 (I): H 8.600 8.600 7.938 0.662 RESID 186 (T): N 118.220 118.220 115.615 2.605 RESID 186 (T): HA 4.070 4.070 4.122 -0.052 RESID 186 (T): H 8.150 8.150 7.722 0.428 RESID 187 (V): N 120.970 120.970 122.235 -1.265 RESID 187 (V): HA 3.590 3.590 3.750 -0.160 RESID 187 (V): H 8.780 8.780 7.760 1.020 RESID 188 (K): N 121.550 121.550 119.516 2.034 RESID 188 (K): HA 4.040 4.040 3.976 0.064 RESID 188 (K): H 7.870 7.870 8.413 -0.543 RESID 189 (Q): N 117.000 117.000 118.457 -1.457 RESID 189 (Q): HA 4.040 4.040 4.115 -0.075 RESID 189 (Q): H 8.520 8.520 8.290 0.230 RESID 190 (H): N 118.710 118.710 120.797 -2.087 RESID 190 (H): HA 4.580 4.580 4.674 -0.094 RESID 190 (H): H 8.310 8.310 8.050 0.260 RESID 191 (T): N 113.400 113.400 114.718 -1.318 RESID 191 (T): HA 4.080 4.080 3.907 0.173 RESID 191 (T): H 8.250 8.250 8.469 -0.219 RESID 192 (V): N 122.660 122.660 119.899 2.761 RESID 192 (V): HA 3.940 3.940 4.042 -0.102 RESID 192 (V): H 8.060 8.060 7.862 0.198 RESID 193 (T): N 115.560 115.560 112.338 3.222 RESID 193 (T): HA 4.130 4.130 4.248 -0.118 RESID 193 (T): H 8.190 8.190 7.686 0.504 RESID 194 (T): N 115.140 115.140 116.500 -1.360 RESID 194 (T): HA 4.080 4.080 4.544 -0.464 RESID 194 (T): H 7.970 7.970 7.605 0.365 RESID 195 (T): N 117.160 117.160 116.915 0.245 RESID 195 (T): HA 4.370 4.370 4.102 0.268 RESID 195 (T): H 8.170 8.170 7.508 0.662 RESID 196 (T): N 116.530 116.530 113.319 3.211 RESID 196 (T): HA 4.180 4.180 4.101 0.079 RESID 196 (T): H 7.940 7.940 7.950 -0.010 RESID 197 (K): N 120.250 120.250 118.384 1.866 RESID 197 (K): HA 4.360 4.360 4.364 -0.004 RESID 197 (K): H 7.620 7.620 7.761 -0.141 RESID 198 (G): N 108.170 108.170 107.493 0.677 RESID 198 (G): H 7.980 7.980 8.159 -0.179 RESID 199 (E): N 120.080 120.080 119.263 0.817 RESID 199 (E): HA 4.270 4.270 4.186 0.084 RESID 199 (E): H 7.580 7.580 7.886 -0.306 RESID 200 (N): N 119.220 119.220 121.891 -2.671 RESID 200 (N): HA 4.700 4.700 4.623 0.077 RESID 200 (N): H 8.460 8.460 7.750 0.710 RESID 201 (F): N 121.600 121.600 119.302 2.298 RESID 201 (F): HA 5.230 5.230 4.634 0.596 RESID 201 (F): H 8.620 8.620 7.316 1.304 RESID 202 (T): N 115.650 115.650 111.638 4.012 RESID 202 (T): HA 4.620 4.620 4.395 0.225 RESID 202 (T): H 9.630 9.630 8.305 1.325 RESID 203 (E): N 119.650 119.650 119.371 0.279 RESID 203 (E): HA 4.030 4.030 4.267 -0.237 RESID 203 (E): H 9.090 9.090 8.938 0.152 RESID 204 (T): N 116.320 116.320 115.544 0.776 RESID 204 (T): HA 3.780 3.780 4.145 -0.365 RESID 204 (T): H 7.910 7.910 8.042 -0.132 RESID 205 (D): N 119.310 119.310 121.728 -2.418 RESID 205 (D): HA 4.510 4.510 4.497 0.013 RESID 205 (D): H 7.480 7.480 7.784 -0.304 RESID 206 (I): N 118.740 118.740 119.624 -0.884 RESID 206 (I): HA 3.410 3.410 3.466 -0.056 RESID 206 (I): H 8.060 8.060 7.266 0.794 RESID 207 (K): N 119.370 119.370 119.375 -0.005 RESID 207 (K): HA 4.030 4.030 3.891 0.139 RESID 207 (K): H 7.770 7.770 7.693 0.077 RESID 208 (I): N 119.650 119.650 119.260 0.390 RESID 208 (I): HA 3.600 3.600 3.592 0.008 RESID 208 (I): H 7.980 7.980 7.254 0.726 RESID 209 (M): N 119.140 119.140 119.554 -0.414 RESID 209 (M): HA 3.440 3.440 3.550 -0.110 RESID 209 (M): H 8.790 8.790 7.785 1.005 RESID 210 (E): N 117.300 117.300 119.272 -1.972 RESID 210 (E): HA 3.610 3.610 3.898 -0.288 RESID 210 (E): H 8.570 8.570 8.538 0.032 RESID 211 (R): N 117.920 117.920 119.364 -1.444 RESID 211 (R): HA 4.160 4.160 4.117 0.043 RESID 211 (R): H 7.190 7.190 7.473 -0.283 RESID 212 (V): N 120.210 120.210 116.648 3.562 RESID 212 (V): HA 3.470 3.470 3.640 -0.170 RESID 212 (V): H 8.290 8.290 7.822 0.468 RESID 213 (V): N 119.480 119.480 120.995 -1.515 RESID 213 (V): HA 3.630 3.630 3.682 -0.052 RESID 213 (V): H 9.100 9.100 7.438 1.662 RESID 214 (E): N 121.370 121.370 118.545 2.825 RESID 214 (E): HA 3.540 3.540 3.954 -0.414 RESID 214 (E): H 8.080 8.080 8.069 0.011 RESID 215 (Q): N 114.730 114.730 118.216 -3.486 RESID 215 (Q): HA 3.940 3.940 4.143 -0.203 RESID 215 (Q): H 7.100 7.100 8.107 -1.007 RESID 216 (M): N 119.520 119.520 118.880 0.640 RESID 216 (M): HA 4.110 4.110 4.283 -0.173 RESID 216 (M): H 7.940 7.940 7.849 0.091 RESID 217 (C): N 119.170 119.170 119.066 0.104 RESID 217 (C): HA 4.360 4.360 4.338 0.022 RESID 217 (C): H 9.290 9.290 7.825 1.465 RESID 218 (I): N 123.870 123.870 119.780 4.090 RESID 218 (I): HA 3.490 3.490 3.686 -0.196 RESID 218 (I): H 8.310 8.310 8.001 0.309 RESID 219 (T): N 118.570 118.570 114.640 3.930 RESID 219 (T): HA 3.890 3.890 4.068 -0.178 RESID 219 (T): H 8.070 8.070 7.644 0.426 RESID 220 (Q): N 122.480 122.480 121.310 1.170 RESID 220 (Q): HA 3.620 3.620 4.053 -0.433 RESID 220 (Q): H 8.780 8.780 7.878 0.902 RESID 221 (Y): N 120.580 120.580 122.050 -1.470 RESID 221 (Y): HA 2.880 2.880 4.166 -1.286 RESID 221 (Y): H 8.600 8.600 8.019 0.581 RESID 222 (Q): N 119.960 119.960 116.974 2.986 RESID 222 (Q): HA 3.710 3.710 3.908 -0.198 RESID 222 (Q): H 8.210 8.210 7.870 0.340 RESID 223 (R): N 119.030 119.030 118.816 0.214 RESID 223 (R): HA 3.950 3.950 4.035 -0.085 RESID 223 (R): H 8.030 8.030 7.573 0.457 RESID 224 (E): N 117.750 117.750 119.354 -1.604 RESID 224 (E): HA 4.010 4.010 4.014 -0.004 RESID 224 (E): H 8.300 8.300 7.613 0.687 RESID 225 (S): N 115.030 115.030 117.226 -2.196 RESID 225 (S): HA 3.950 3.950 3.766 0.184 RESID 225 (S): H 8.310 8.310 8.503 -0.193 RESID 226 (Q): N 120.360 120.360 120.396 -0.036 RESID 226 (Q): HA 4.130 4.130 4.004 0.126 RESID 226 (Q): H 7.620 7.620 7.792 -0.172 RESID 227 (A): N 121.010 121.010 122.612 -1.602 RESID 227 (A): HA 4.140 4.140 4.037 0.103 RESID 227 (A): H 7.590 7.590 8.158 -0.568 RESID 228 (Y): N 118.650 118.650 119.581 -0.931 RESID 228 (Y): HA 4.210 4.210 4.097 0.113 RESID 228 (Y): H 7.910 7.910 7.376 0.534 RESID 229 (Y): N 118.580 118.580 118.764 -0.184 RESID 229 (Y): HA 4.340 4.340 4.172 0.168 RESID 229 (Y): H 7.860 7.860 8.271 -0.411 RESID 230 (Q): N 119.830 119.830 116.474 3.356 RESID 230 (Q): HA 4.210 4.210 4.046 0.164 RESID 230 (Q): H 7.910 7.910 8.266 -0.356 RESID 231 (R): N 120.880 120.880 119.448 1.432 RESID 231 (R): HA 4.240 4.240 4.287 -0.047 RESID 231 (R): H 7.970 7.970 7.517 0.453 RESID 232 (G): N 109.490 109.490 107.517 1.973 RESID 232 (G): H 8.240 8.240 8.076 0.164 RESID 233 (A): N 124.110 124.110 126.211 -2.101 RESID 233 (A): HA 4.340 4.340 4.831 -0.491 RESID 233 (A): H 8.070 8.070 8.324 -0.254 N HA C CA CB H RESID 94 (L): -0.885 -0.271 ----- ----- ----- -0.124 RESID 95 (V): 2.434 -0.122 ----- ----- ----- -0.032 RESID 96 (P): ----- -0.201 ----- ----- ----- ----- RESID 97 (R): 0.108 -0.315 ----- ----- ----- 0.363 RESID 98 (G): -0.834 ----- ----- ----- ----- 0.061 RESID 99 (S): -3.266 0.260 ----- ----- ----- -0.542 RESID 100 (H): 1.806 0.323 ----- ----- ----- -0.118 RESID 101 (M): 4.256 0.205 ----- ----- ----- 0.528 RESID 102 (S): 3.290 0.212 ----- ----- ----- 0.459 RESID 103 (N): 3.202 0.317 ----- ----- ----- 0.254 RESID 104 (K): 5.768 -0.192 ----- ----- ----- 0.683 RESID 105 (P): ----- -0.028 ----- ----- ----- ----- RESID 106 (S): -3.878 -0.072 ----- ----- ----- -0.041 RESID 107 (K): 2.176 0.048 ----- ----- ----- 0.639 RESID 108 (P): ----- -0.026 ----- ----- ----- ----- RESID 109 (K): -2.083 -0.325 ----- ----- ----- 0.638 RESID 110 (T): 0.592 -0.287 ----- ----- ----- -0.258 RESID 111 (N): -1.585 0.086 ----- ----- ----- -0.114 RESID 112 (M): 0.430 0.172 ----- ----- ----- 0.144 RESID 113 (K): 4.867 0.090 ----- ----- ----- -0.314 RESID 114 (H): 5.079 0.057 ----- ----- ----- 0.570 RESID 115 (V): 3.909 -0.162 ----- ----- ----- 0.779 RESID 116 (A): 2.038 -0.383 ----- ----- ----- 0.360 RESID 117 (G): 0.934 ----- ----- ----- ----- -1.208 RESID 118 (A): 2.570 -0.999 ----- ----- ----- -1.910 RESID 119 (A): 1.250 -1.060 ----- ----- ----- -2.053 RESID 120 (A): 1.434 -1.060 ----- ----- ----- -2.283 RESID 121 (A): 2.638 -0.371 ----- ----- ----- -0.283 RESID 122 (G): 0.500 ----- ----- ----- ----- -0.194 RESID 123 (A): -0.988 0.135 ----- ----- ----- -0.209 RESID 124 (V): 0.417 0.370 ----- ----- ----- 0.039 RESID 125 (V): 5.467 0.383 ----- ----- ----- 0.701 RESID 126 (G): 6.099 ----- ----- ----- ----- 0.455 RESID 127 (G): -0.834 ----- ----- ----- ----- 0.304 RESID 128 (L): -0.365 -0.208 ----- ----- ----- 0.762 RESID 129 (G): 1.025 ----- ----- ----- ----- 0.197 RESID 130 (G): -1.480 ----- ----- ----- ----- 0.489 RESID 131 (Y): -0.409 0.217 ----- ----- ----- -0.291 RESID 132 (M): -0.536 -0.070 ----- ----- ----- 0.415 RESID 133 (L): -0.087 0.881 ----- ----- ----- 0.403 RESID 134 (G): -0.008 ----- ----- ----- ----- 1.351 RESID 135 (S): -0.842 -0.275 ----- ----- ----- -0.230 RESID 136 (V): 0.915 -0.300 ----- ----- ----- 0.003 RESID 137 (M): -0.886 0.019 ----- ----- ----- 0.137 RESID 138 (S): -0.384 -0.254 ----- ----- ----- 0.240 RESID 139 (R): 2.690 -0.070 ----- ----- ----- 0.074 RESID 140 (P): ----- -0.223 ----- ----- ----- ----- RESID 141 (L): 1.726 0.396 ----- ----- ----- 0.311 RESID 142 (I): 8.389 -0.033 ----- ----- ----- -0.865 RESID 143 (H): 3.671 0.725 ----- ----- ----- 0.000 RESID 144 (F): 5.673 -0.068 ----- ----- ----- 2.000 RESID 145 (G): 3.413 ----- ----- ----- ----- 1.002 RESID 146 (N): -4.869 -0.174 ----- ----- ----- -0.757 RESID 147 (D): 2.638 -0.208 ----- ----- ----- 0.096 RESID 148 (Y): -0.980 -0.153 ----- ----- ----- 0.178 RESID 149 (E): 1.664 0.515 ----- ----- ----- -0.052 RESID 150 (D): -0.935 -0.019 ----- ----- ----- 0.245 RESID 151 (R): -0.311 -0.118 ----- ----- ----- 0.129 RESID 152 (Y): 2.285 -0.427 ----- ----- ----- -0.234 RESID 153 (Y): -1.450 -0.062 ----- ----- ----- 0.801 RESID 154 (R): -0.276 0.003 ----- ----- ----- -0.008 RESID 155 (E): -2.926 0.052 ----- ----- ----- 0.001 RESID 156 (N): -1.762 0.407 ----- ----- ----- -0.566 RESID 157 (M): 2.094 -0.331 ----- ----- ----- 0.796 RESID 158 (Y): 2.268 -0.363 ----- ----- ----- 0.582 RESID 159 (R): -1.062 -0.203 ----- ----- ----- 0.393 RESID 160 (Y): 6.847 -0.271 ----- ----- ----- 0.434 RESID 161 (P): ----- -0.166 ----- ----- ----- ----- RESID 162 (N): -1.268 -0.168 ----- ----- ----- -0.010 RESID 163 (Q): -3.921 -0.023 ----- ----- ----- -0.285 RESID 164 (V): -6.754 0.547 ----- ----- ----- 0.210 RESID 165 (Y): -6.590 1.097 ----- ----- ----- 0.127 RESID 166 (Y): -7.643 -0.306 ----- ----- ----- 0.546 RESID 168 (P): ----- -0.005 ----- ----- ----- ----- RESID 169 (V): -4.683 -0.006 ----- ----- ----- 0.883 RESID 171 (Q): 5.547 0.483 ----- ----- ----- -0.744 RESID 174 (N): -7.291 ----- ----- ----- ----- ----- RESID 175 (Q): -1.053 ----- ----- ----- ----- -0.142 RESID 176 (N): 0.633 -0.288 ----- ----- ----- -0.260 RESID 177 (N): 1.569 -0.270 ----- ----- ----- 0.071 RESID 179 (V): 4.507 -0.245 ----- ----- ----- 1.041 RESID 180 (H): -2.494 0.202 ----- ----- ----- -0.004 RESID 181 (D): -0.254 0.044 ----- ----- ----- -0.450 RESID 182 (C): -0.578 0.417 ----- ----- ----- 0.510 RESID 183 (V): 4.648 -0.078 ----- ----- ----- 0.995 RESID 184 (N): -3.213 -0.197 ----- ----- ----- 0.146 RESID 185 (I): -0.900 0.031 ----- ----- ----- 0.662 RESID 186 (T): 2.605 -0.052 ----- ----- ----- 0.428 RESID 187 (V): -1.265 -0.160 ----- ----- ----- 1.020 RESID 188 (K): 2.034 0.064 ----- ----- ----- -0.543 RESID 189 (Q): -1.457 -0.075 ----- ----- ----- 0.230 RESID 190 (H): -2.087 -0.094 ----- ----- ----- 0.260 RESID 191 (T): -1.318 0.173 ----- ----- ----- -0.219 RESID 192 (V): 2.761 -0.102 ----- ----- ----- 0.198 RESID 193 (T): 3.222 -0.118 ----- ----- ----- 0.504 RESID 194 (T): -1.360 -0.464 ----- ----- ----- 0.365 RESID 195 (T): 0.245 0.268 ----- ----- ----- 0.662 RESID 196 (T): 3.211 0.079 ----- ----- ----- -0.010 RESID 197 (K): 1.866 -0.004 ----- ----- ----- -0.141 RESID 198 (G): 0.677 ----- ----- ----- ----- -0.179 RESID 199 (E): 0.817 0.084 ----- ----- ----- -0.306 RESID 200 (N): -2.671 0.077 ----- ----- ----- 0.710 RESID 201 (F): 2.298 0.596 ----- ----- ----- 1.304 RESID 202 (T): 4.012 0.225 ----- ----- ----- 1.325 RESID 203 (E): 0.279 -0.237 ----- ----- ----- 0.152 RESID 204 (T): 0.776 -0.365 ----- ----- ----- -0.132 RESID 205 (D): -2.418 0.013 ----- ----- ----- -0.304 RESID 206 (I): -0.884 -0.056 ----- ----- ----- 0.794 RESID 207 (K): -0.005 0.139 ----- ----- ----- 0.077 RESID 208 (I): 0.390 0.008 ----- ----- ----- 0.726 RESID 209 (M): -0.414 -0.110 ----- ----- ----- 1.005 RESID 210 (E): -1.972 -0.288 ----- ----- ----- 0.032 RESID 211 (R): -1.444 0.043 ----- ----- ----- -0.283 RESID 212 (V): 3.562 -0.170 ----- ----- ----- 0.468 RESID 213 (V): -1.515 -0.052 ----- ----- ----- 1.662 RESID 214 (E): 2.825 -0.414 ----- ----- ----- 0.011 RESID 215 (Q): -3.486 -0.203 ----- ----- ----- -1.007 RESID 216 (M): 0.640 -0.173 ----- ----- ----- 0.091 RESID 217 (C): 0.104 0.022 ----- ----- ----- 1.465 RESID 218 (I): 4.090 -0.196 ----- ----- ----- 0.309 RESID 219 (T): 3.930 -0.178 ----- ----- ----- 0.426 RESID 220 (Q): 1.170 -0.433 ----- ----- ----- 0.902 RESID 221 (Y): -1.470 -1.286 ----- ----- ----- 0.581 RESID 222 (Q): 2.986 -0.198 ----- ----- ----- 0.340 RESID 223 (R): 0.214 -0.085 ----- ----- ----- 0.457 RESID 224 (E): -1.604 -0.004 ----- ----- ----- 0.687 RESID 225 (S): -2.196 0.184 ----- ----- ----- -0.193 RESID 226 (Q): -0.036 0.126 ----- ----- ----- -0.172 RESID 227 (A): -1.602 0.103 ----- ----- ----- -0.568 RESID 228 (Y): -0.931 0.113 ----- ----- ----- 0.534 RESID 229 (Y): -0.184 0.168 ----- ----- ----- -0.411 RESID 230 (Q): 3.356 0.164 ----- ----- ----- -0.356 RESID 231 (R): 1.432 -0.047 ----- ----- ----- 0.453 RESID 232 (G): 1.973 ----- ----- ----- ----- 0.164 RESID 233 (A): -2.101 -0.491 ----- ----- ----- -0.254 DATA CS_STAT_INFO N RMS: 2.879 ppm Count: 130 Average Difference: -0.474 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 146 Average Difference: 0.038 +/- 0.339 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: 0.651 ppm Count: 129 Average Difference: -0.170 +/- 0.631 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.590 110.590 114.703 -4.113 RESID 93 (G): H 8.400 8.400 8.373 0.027 RESID 94 (L): N 121.810 121.810 123.899 -2.089 RESID 94 (L): HA 4.340 4.340 4.618 -0.278 RESID 94 (L): H 8.090 8.090 8.445 -0.355 RESID 95 (V): N 123.560 123.560 122.713 0.847 RESID 95 (V): HA 4.360 4.360 4.452 -0.092 RESID 95 (V): H 8.190 8.190 7.831 0.359 RESID 96 (P): HA 4.380 4.380 4.738 -0.358 RESID 97 (R): N 122.050 122.050 118.486 3.564 RESID 97 (R): HA 4.300 4.300 4.521 -0.221 RESID 97 (R): H 8.480 8.480 8.376 0.104 RESID 98 (G): N 110.210 110.210 108.870 1.340 RESID 98 (G): H 8.460 8.460 8.245 0.215 RESID 99 (S): N 115.420 115.420 120.125 -4.705 RESID 99 (S): HA 4.410 4.410 4.200 0.210 RESID 99 (S): H 8.210 8.210 8.808 -0.598 RESID 100 (H): N 120.680 120.680 122.145 -1.465 RESID 100 (H): HA 4.690 4.690 4.343 0.347 RESID 100 (H): H 8.590 8.590 8.574 0.016 RESID 101 (M): N 121.820 121.820 117.311 4.509 RESID 101 (M): HA 4.460 4.460 4.191 0.269 RESID 101 (M): H 8.360 8.360 7.904 0.456 RESID 102 (S): N 117.190 117.190 113.932 3.258 RESID 102 (S): HA 4.440 4.440 4.369 0.071 RESID 102 (S): H 8.400 8.400 7.993 0.407 RESID 103 (N): N 121.040 121.040 116.694 4.346 RESID 103 (N): HA 4.710 4.710 4.332 0.378 RESID 103 (N): H 8.460 8.460 7.981 0.479 RESID 104 (K): N 122.780 122.780 118.702 4.078 RESID 104 (K): HA 4.580 4.580 4.360 0.220 RESID 104 (K): H 8.260 8.260 7.963 0.297 RESID 105 (P): HA 4.440 4.440 4.434 0.006 RESID 106 (S): N 117.000 117.000 120.099 -3.099 RESID 106 (S): HA 4.420 4.420 4.545 -0.125 RESID 106 (S): H 8.460 8.460 8.018 0.442 RESID 107 (K): N 124.200 124.200 127.614 -3.414 RESID 107 (K): HA 4.600 4.600 4.795 -0.195 RESID 107 (K): H 8.340 8.340 8.512 -0.172 RESID 108 (P): HA 4.410 4.410 4.479 -0.069 RESID 109 (K): N 122.080 122.080 126.087 -4.007 RESID 109 (K): HA 4.330 4.330 4.632 -0.302 RESID 109 (K): H 8.520 8.520 7.937 0.583 RESID 110 (T): N 115.310 115.310 113.749 1.561 RESID 110 (T): HA 4.320 4.320 4.601 -0.281 RESID 110 (T): H 8.140 8.140 8.215 -0.075 RESID 111 (N): N 121.370 121.370 123.495 -2.125 RESID 111 (N): HA 4.710 4.710 4.638 0.072 RESID 111 (N): H 8.540 8.540 8.834 -0.294 RESID 112 (M): N 121.230 121.230 117.878 3.352 RESID 112 (M): HA 4.430 4.430 4.281 0.149 RESID 112 (M): H 8.350 8.350 8.068 0.282 RESID 113 (K): N 122.470 122.470 118.844 3.626 RESID 113 (K): HA 4.240 4.240 4.151 0.089 RESID 113 (K): H 8.300 8.300 8.556 -0.256 RESID 114 (H): N 120.610 120.610 117.927 2.683 RESID 114 (H): HA 4.680 4.680 4.611 0.069 RESID 114 (H): H 8.500 8.500 7.686 0.814 RESID 115 (V): N 122.720 122.720 118.153 4.567 RESID 115 (V): HA 4.090 4.090 3.889 0.201 RESID 115 (V): H 8.180 8.180 7.607 0.573 RESID 116 (A): N 128.260 128.260 125.189 3.071 RESID 116 (A): HA 4.290 4.290 4.947 -0.657 RESID 116 (A): H 8.460 8.460 8.798 -0.338 RESID 117 (G): N 108.680 108.680 107.775 0.905 RESID 117 (G): H 8.370 8.370 9.604 -1.234 RESID 118 (A): N 123.850 123.850 122.000 1.850 RESID 118 (A): HA 4.280 4.280 5.400 -1.120 RESID 118 (A): H 8.150 8.150 9.657 -1.507 RESID 119 (A): N 123.270 123.270 122.868 0.402 RESID 119 (A): HA 4.260 4.260 5.313 -1.053 RESID 119 (A): H 8.290 8.290 10.295 -2.005 RESID 120 (A): N 123.360 123.360 121.803 1.557 RESID 120 (A): HA 4.260 4.260 5.376 -1.116 RESID 120 (A): H 8.210 8.210 10.562 -2.352 RESID 121 (A): N 123.300 123.300 120.606 2.694 RESID 121 (A): HA 4.280 4.280 5.034 -0.754 RESID 121 (A): H 8.230 8.230 10.478 -2.248 RESID 122 (G): N 107.910 107.910 107.555 0.355 RESID 122 (G): H 8.270 8.270 8.322 -0.052 RESID 123 (A): N 123.520 123.520 123.929 -0.409 RESID 123 (A): HA 4.340 4.340 4.145 0.195 RESID 123 (A): H 8.060 8.060 8.346 -0.286 RESID 124 (V): N 119.560 119.560 119.662 -0.102 RESID 124 (V): HA 4.110 4.110 3.730 0.380 RESID 124 (V): H 8.120 8.120 8.204 -0.084 RESID 125 (V): N 124.580 124.580 118.708 5.872 RESID 125 (V): HA 4.070 4.070 3.826 0.244 RESID 125 (V): H 8.260 8.260 7.996 0.264 RESID 126 (G): N 113.250 113.250 108.247 5.003 RESID 126 (G): H 8.550 8.550 7.863 0.687 RESID 127 (G): N 108.350 108.350 109.295 -0.945 RESID 127 (G): H 8.260 8.260 7.571 0.689 RESID 128 (L): N 121.710 121.710 120.946 0.764 RESID 128 (L): HA 4.340 4.340 3.992 0.348 RESID 128 (L): H 8.190 8.190 8.132 0.058 RESID 129 (G): N 109.720 109.720 105.354 4.366 RESID 129 (G): H 8.520 8.520 8.124 0.396 RESID 130 (G): N 109.150 109.150 109.438 -0.288 RESID 130 (G): H 8.360 8.360 8.607 -0.247 RESID 131 (Y): N 117.850 117.850 118.861 -1.011 RESID 131 (Y): HA 4.420 4.420 4.607 -0.187 RESID 131 (Y): H 7.800 7.800 7.662 0.138 RESID 132 (M): N 121.240 121.240 120.487 0.753 RESID 132 (M): HA 4.500 4.500 4.714 -0.214 RESID 132 (M): H 9.100 9.100 9.122 -0.022 RESID 133 (L): N 121.250 121.250 117.574 3.676 RESID 133 (L): HA 4.510 4.510 4.576 -0.066 RESID 133 (L): H 8.060 8.060 7.660 0.400 RESID 134 (G): N 114.950 114.950 107.381 7.569 RESID 134 (G): H 9.380 9.380 8.768 0.612 RESID 135 (S): N 113.120 113.120 114.591 -1.471 RESID 135 (S): HA 4.430 4.430 4.459 -0.029 RESID 135 (S): H 8.290 8.290 7.944 0.346 RESID 136 (V): N 121.990 121.990 121.190 0.800 RESID 136 (V): HA 4.020 4.020 4.550 -0.530 RESID 136 (V): H 8.460 8.460 8.533 -0.073 RESID 137 (M): N 126.190 126.190 119.658 6.532 RESID 137 (M): HA 4.760 4.760 4.703 0.057 RESID 137 (M): H 8.850 8.850 8.391 0.459 RESID 138 (S): N 116.250 116.250 113.221 3.029 RESID 138 (S): HA 4.310 4.310 4.583 -0.273 RESID 138 (S): H 8.400 8.400 7.822 0.578 RESID 139 (R): N 126.250 126.250 121.001 5.249 RESID 139 (R): HA 4.380 4.380 4.208 0.172 RESID 139 (R): H 8.620 8.620 8.643 -0.023 RESID 140 (P): HA 4.360 4.360 4.579 -0.219 RESID 141 (L): N 125.260 125.260 123.885 1.375 RESID 141 (L): HA 4.560 4.560 4.126 0.434 RESID 141 (L): H 8.690 8.690 8.463 0.227 RESID 142 (I): N 122.170 122.170 115.464 6.706 RESID 142 (I): HA 3.920 3.920 3.614 0.306 RESID 142 (I): H 6.950 6.950 7.554 -0.604 RESID 143 (H): N 121.910 121.910 117.806 4.104 RESID 143 (H): HA 4.920 4.920 4.156 0.764 RESID 143 (H): H 8.310 8.310 7.635 0.675 RESID 144 (F): N 125.270 125.270 119.144 6.126 RESID 144 (F): HA 4.210 4.210 4.237 -0.027 RESID 144 (F): H 10.300 10.300 8.428 1.872 RESID 145 (G): N 108.720 108.720 105.340 3.380 RESID 145 (G): H 9.020 9.020 8.257 0.763 RESID 146 (N): N 114.380 114.380 118.247 -3.867 RESID 146 (N): HA 4.850 4.850 5.052 -0.202 RESID 146 (N): H 7.260 7.260 7.903 -0.643 RESID 147 (D): N 123.380 123.380 120.586 2.794 RESID 147 (D): HA 4.420 4.420 4.659 -0.239 RESID 147 (D): H 8.960 8.960 8.859 0.101 RESID 148 (Y): N 120.140 120.140 121.395 -1.255 RESID 148 (Y): HA 4.200 4.200 4.390 -0.190 RESID 148 (Y): H 8.370 8.370 8.206 0.164 RESID 149 (E): N 119.660 119.660 117.801 1.859 RESID 149 (E): HA 3.520 3.520 3.108 0.412 RESID 149 (E): H 8.320 8.320 8.625 -0.305 RESID 150 (D): N 118.310 118.310 119.698 -1.388 RESID 150 (D): HA 4.670 4.670 4.709 -0.039 RESID 150 (D): H 7.970 7.970 7.793 0.177 RESID 151 (R): N 120.130 120.130 119.816 0.314 RESID 151 (R): HA 3.990 3.990 4.058 -0.068 RESID 151 (R): H 8.080 8.080 7.738 0.342 RESID 152 (Y): N 121.200 121.200 120.490 0.710 RESID 152 (Y): HA 3.830 3.830 4.215 -0.385 RESID 152 (Y): H 8.460 8.460 8.735 -0.275 RESID 153 (Y): N 119.240 119.240 119.262 -0.022 RESID 153 (Y): HA 4.280 4.280 4.410 -0.130 RESID 153 (Y): H 8.830 8.830 7.640 1.190 RESID 154 (R): N 116.810 116.810 116.842 -0.032 RESID 154 (R): HA 3.670 3.670 3.739 -0.069 RESID 154 (R): H 7.620 7.620 8.097 -0.477 RESID 155 (E): N 115.700 115.700 118.654 -2.954 RESID 155 (E): HA 4.080 4.080 4.282 -0.202 RESID 155 (E): H 7.980 7.980 7.892 0.088 RESID 156 (N): N 115.130 115.130 118.691 -3.561 RESID 156 (N): HA 4.590 4.590 4.425 0.165 RESID 156 (N): H 7.560 7.560 7.971 -0.411 RESID 157 (M): N 120.070 120.070 119.763 0.307 RESID 157 (M): HA 3.650 3.650 4.153 -0.503 RESID 157 (M): H 7.570 7.570 7.643 -0.073 RESID 158 (Y): N 114.540 114.540 114.417 0.123 RESID 158 (Y): HA 4.200 4.200 4.396 -0.196 RESID 158 (Y): H 7.560 7.560 7.621 -0.061 RESID 159 (R): N 118.870 118.870 118.855 0.015 RESID 159 (R): HA 4.060 4.060 3.662 0.398 RESID 159 (R): H 7.550 7.550 7.297 0.253 RESID 160 (Y): N 120.320 120.320 112.411 7.909 RESID 160 (Y): HA 4.950 4.950 5.253 -0.303 RESID 160 (Y): H 7.450 7.450 6.856 0.594 RESID 161 (P): HA 4.400 4.400 4.545 -0.145 RESID 162 (N): N 115.510 115.510 117.388 -1.878 RESID 162 (N): HA 4.640 4.640 4.756 -0.116 RESID 162 (N): H 8.540 8.540 8.468 0.072 RESID 163 (Q): N 112.990 112.990 116.963 -3.973 RESID 163 (Q): HA 4.510 4.510 4.423 0.087 RESID 163 (Q): H 7.300 7.300 7.567 -0.267 RESID 164 (V): N 112.650 112.650 119.753 -7.103 RESID 164 (V): HA 4.910 4.910 4.119 0.791 RESID 164 (V): H 8.590 8.590 8.208 0.382 RESID 165 (Y): N 121.200 121.200 126.458 -5.258 RESID 165 (Y): HA 5.560 5.560 4.315 1.245 RESID 165 (Y): H 8.440 8.440 8.076 0.364 RESID 166 (Y): N 111.090 111.090 122.452 -11.362 RESID 166 (Y): HA 4.800 4.800 4.935 -0.135 RESID 166 (Y): H 8.580 8.580 8.553 0.027 RESID 168 (P): HA 4.580 4.580 4.428 0.152 RESID 169 (V): N 119.110 119.110 119.953 -0.843 RESID 169 (V): HA 4.230 4.230 4.234 -0.004 RESID 169 (V): H 8.580 8.580 7.444 1.136 RESID 171 (Q): N 120.290 120.290 120.516 -0.226 RESID 171 (Q): HA 4.420 4.420 4.419 0.001 RESID 171 (Q): H 7.940 7.940 8.969 -1.029 RESID 174 (N): N 113.430 113.430 117.533 -4.103 RESID 175 (Q): N 119.880 119.880 121.722 -1.842 RESID 175 (Q): H 8.620 8.620 8.761 -0.141 RESID 176 (N): N 117.320 117.320 114.605 2.715 RESID 176 (N): HA 4.210 4.210 4.456 -0.246 RESID 176 (N): H 8.410 8.410 8.643 -0.233 RESID 177 (N): N 118.520 118.520 118.060 0.460 RESID 177 (N): HA 4.560 4.560 4.414 0.146 RESID 177 (N): H 8.580 8.580 7.902 0.678 RESID 179 (V): N 120.290 120.290 116.389 3.901 RESID 179 (V): HA 3.440 3.440 3.755 -0.315 RESID 179 (V): H 8.900 8.900 7.686 1.214 RESID 180 (H): N 116.690 116.690 118.189 -1.499 RESID 180 (H): HA 4.320 4.320 4.415 -0.095 RESID 180 (H): H 8.380 8.380 7.982 0.398 RESID 181 (D): N 118.460 118.460 121.176 -2.716 RESID 181 (D): HA 4.550 4.550 4.484 0.066 RESID 181 (D): H 7.480 7.480 8.042 -0.562 RESID 182 (C): N 119.160 119.160 117.072 2.088 RESID 182 (C): HA 4.690 4.690 4.328 0.362 RESID 182 (C): H 8.070 8.070 7.607 0.463 RESID 183 (V): N 124.520 124.520 119.215 5.305 RESID 183 (V): HA 3.660 3.660 3.548 0.112 RESID 183 (V): H 9.200 9.200 7.735 1.465 RESID 184 (N): N 116.560 116.560 118.055 -1.495 RESID 184 (N): HA 4.300 4.300 4.436 -0.136 RESID 184 (N): H 7.650 7.650 7.557 0.093 RESID 185 (I): N 117.930 117.930 119.189 -1.259 RESID 185 (I): HA 3.760 3.760 3.741 0.019 RESID 185 (I): H 8.600 8.600 7.588 1.012 RESID 186 (T): N 118.220 118.220 117.177 1.043 RESID 186 (T): HA 4.070 4.070 4.019 0.051 RESID 186 (T): H 8.150 8.150 8.370 -0.220 RESID 187 (V): N 120.970 120.970 121.425 -0.455 RESID 187 (V): HA 3.590 3.590 3.715 -0.125 RESID 187 (V): H 8.780 8.780 8.243 0.537 RESID 188 (K): N 121.550 121.550 118.617 2.933 RESID 188 (K): HA 4.040 4.040 4.019 0.021 RESID 188 (K): H 7.870 7.870 7.602 0.268 RESID 189 (Q): N 117.000 117.000 117.881 -0.881 RESID 189 (Q): HA 4.040 4.040 4.016 0.024 RESID 189 (Q): H 8.520 8.520 8.169 0.351 RESID 190 (H): N 118.710 118.710 120.027 -1.317 RESID 190 (H): HA 4.580 4.580 4.335 0.245 RESID 190 (H): H 8.310 8.310 7.905 0.405 RESID 191 (T): N 113.400 113.400 113.474 -0.074 RESID 191 (T): HA 4.080 4.080 3.783 0.297 RESID 191 (T): H 8.250 8.250 7.847 0.403 RESID 192 (V): N 122.660 122.660 119.431 3.229 RESID 192 (V): HA 3.940 3.940 3.824 0.116 RESID 192 (V): H 8.060 8.060 7.679 0.381 RESID 193 (T): N 115.560 115.560 115.094 0.466 RESID 193 (T): HA 4.130 4.130 4.184 -0.054 RESID 193 (T): H 8.190 8.190 7.612 0.578 RESID 194 (T): N 115.140 115.140 115.661 -0.521 RESID 194 (T): HA 4.080 4.080 4.613 -0.533 RESID 194 (T): H 7.970 7.970 7.968 0.002 RESID 195 (T): N 117.160 117.160 117.051 0.109 RESID 195 (T): HA 4.370 4.370 4.108 0.262 RESID 195 (T): H 8.170 8.170 7.388 0.782 RESID 196 (T): N 116.530 116.530 113.796 2.734 RESID 196 (T): HA 4.180 4.180 4.139 0.041 RESID 196 (T): H 7.940 7.940 8.186 -0.246 RESID 197 (K): N 120.250 120.250 118.770 1.480 RESID 197 (K): HA 4.360 4.360 4.416 -0.056 RESID 197 (K): H 7.620 7.620 7.573 0.047 RESID 198 (G): N 108.170 108.170 109.693 -1.523 RESID 198 (G): H 7.980 7.980 8.631 -0.651 RESID 199 (E): N 120.080 120.080 120.285 -0.205 RESID 199 (E): HA 4.270 4.270 3.995 0.275 RESID 199 (E): H 7.580 7.580 7.451 0.129 RESID 200 (N): N 119.220 119.220 120.096 -0.876 RESID 200 (N): HA 4.700 4.700 4.615 0.085 RESID 200 (N): H 8.460 8.460 7.751 0.709 RESID 201 (F): N 121.600 121.600 118.797 2.803 RESID 201 (F): HA 5.230 5.230 4.515 0.715 RESID 201 (F): H 8.620 8.620 7.303 1.317 RESID 202 (T): N 115.650 115.650 112.484 3.166 RESID 202 (T): HA 4.620 4.620 4.480 0.140 RESID 202 (T): H 9.630 9.630 8.418 1.212 RESID 203 (E): N 119.650 119.650 119.979 -0.329 RESID 203 (E): HA 4.030 4.030 4.151 -0.121 RESID 203 (E): H 9.090 9.090 8.971 0.119 RESID 204 (T): N 116.320 116.320 115.452 0.868 RESID 204 (T): HA 3.780 3.780 4.098 -0.318 RESID 204 (T): H 7.910 7.910 7.650 0.260 RESID 205 (D): N 119.310 119.310 122.418 -3.108 RESID 205 (D): HA 4.510 4.510 4.517 -0.007 RESID 205 (D): H 7.480 7.480 7.634 -0.154 RESID 206 (I): N 118.740 118.740 119.655 -0.915 RESID 206 (I): HA 3.410 3.410 3.323 0.087 RESID 206 (I): H 8.060 8.060 7.386 0.674 RESID 207 (K): N 119.370 119.370 119.156 0.214 RESID 207 (K): HA 4.030 4.030 3.908 0.122 RESID 207 (K): H 7.770 7.770 7.597 0.173 RESID 208 (I): N 119.650 119.650 119.498 0.152 RESID 208 (I): HA 3.600 3.600 3.693 -0.093 RESID 208 (I): H 7.980 7.980 7.166 0.814 RESID 209 (M): N 119.140 119.140 119.350 -0.210 RESID 209 (M): HA 3.440 3.440 3.598 -0.158 RESID 209 (M): H 8.790 8.790 7.145 1.645 RESID 210 (E): N 117.300 117.300 119.112 -1.812 RESID 210 (E): HA 3.610 3.610 3.889 -0.279 RESID 210 (E): H 8.570 8.570 8.529 0.041 RESID 211 (R): N 117.920 117.920 119.161 -1.241 RESID 211 (R): HA 4.160 4.160 4.024 0.136 RESID 211 (R): H 7.190 7.190 7.372 -0.182 RESID 212 (V): N 120.210 120.210 117.581 2.629 RESID 212 (V): HA 3.470 3.470 3.619 -0.149 RESID 212 (V): H 8.290 8.290 7.829 0.461 RESID 213 (V): N 119.480 119.480 119.607 -0.127 RESID 213 (V): HA 3.630 3.630 3.628 0.002 RESID 213 (V): H 9.100 9.100 7.500 1.601 RESID 214 (E): N 121.370 121.370 120.064 1.306 RESID 214 (E): HA 3.540 3.540 3.946 -0.406 RESID 214 (E): H 8.080 8.080 7.795 0.285 RESID 215 (Q): N 114.730 114.730 118.670 -3.940 RESID 215 (Q): HA 3.940 3.940 4.075 -0.135 RESID 215 (Q): H 7.100 7.100 8.380 -1.280 RESID 216 (M): N 119.520 119.520 118.231 1.289 RESID 216 (M): HA 4.110 4.110 4.329 -0.219 RESID 216 (M): H 7.940 7.940 7.765 0.175 RESID 217 (C): N 119.170 119.170 118.509 0.661 RESID 217 (C): HA 4.360 4.360 4.356 0.004 RESID 217 (C): H 9.290 9.290 7.764 1.526 RESID 218 (I): N 123.870 123.870 120.848 3.022 RESID 218 (I): HA 3.490 3.490 3.787 -0.297 RESID 218 (I): H 8.310 8.310 8.440 -0.130 RESID 219 (T): N 118.570 118.570 115.455 3.115 RESID 219 (T): HA 3.890 3.890 4.022 -0.132 RESID 219 (T): H 8.070 8.070 7.888 0.182 RESID 220 (Q): N 122.480 122.480 120.727 1.753 RESID 220 (Q): HA 3.620 3.620 4.116 -0.496 RESID 220 (Q): H 8.780 8.780 7.963 0.817 RESID 221 (Y): N 120.580 120.580 121.496 -0.916 RESID 221 (Y): HA 2.880 2.880 4.168 -1.288 RESID 221 (Y): H 8.600 8.600 7.679 0.921 RESID 222 (Q): N 119.960 119.960 116.867 3.093 RESID 222 (Q): HA 3.710 3.710 3.751 -0.041 RESID 222 (Q): H 8.210 8.210 7.746 0.464 RESID 223 (R): N 119.030 119.030 118.979 0.051 RESID 223 (R): HA 3.950 3.950 3.951 -0.001 RESID 223 (R): H 8.030 8.030 8.393 -0.363 RESID 224 (E): N 117.750 117.750 118.565 -0.815 RESID 224 (E): HA 4.010 4.010 4.087 -0.077 RESID 224 (E): H 8.300 8.300 7.722 0.578 RESID 225 (S): N 115.030 115.030 116.294 -1.264 RESID 225 (S): HA 3.950 3.950 3.890 0.060 RESID 225 (S): H 8.310 8.310 7.888 0.422 RESID 226 (Q): N 120.360 120.360 120.537 -0.177 RESID 226 (Q): HA 4.130 4.130 3.944 0.186 RESID 226 (Q): H 7.620 7.620 7.750 -0.130 RESID 227 (A): N 121.010 121.010 123.105 -2.095 RESID 227 (A): HA 4.140 4.140 4.312 -0.172 RESID 227 (A): H 7.590 7.590 7.637 -0.047 RESID 228 (Y): N 118.650 118.650 120.058 -1.408 RESID 228 (Y): HA 4.210 4.210 4.096 0.114 RESID 228 (Y): H 7.910 7.910 7.985 -0.075 RESID 229 (Y): N 118.580 118.580 117.777 0.803 RESID 229 (Y): HA 4.340 4.340 4.029 0.311 RESID 229 (Y): H 7.860 7.860 8.712 -0.852 RESID 230 (Q): N 119.830 119.830 116.917 2.913 RESID 230 (Q): HA 4.210 4.210 4.060 0.150 RESID 230 (Q): H 7.910 7.910 7.845 0.065 RESID 231 (R): N 120.880 120.880 121.062 -0.182 RESID 231 (R): HA 4.240 4.240 4.078 0.162 RESID 231 (R): H 7.970 7.970 7.929 0.041 RESID 232 (G): N 109.490 109.490 106.769 2.721 RESID 232 (G): H 8.240 8.240 7.553 0.687 RESID 233 (A): N 124.110 124.110 124.621 -0.511 RESID 233 (A): HA 4.340 4.340 4.713 -0.373 RESID 233 (A): H 8.070 8.070 8.013 0.057 N HA C CA CB H RESID 94 (L): -2.089 -0.278 ----- ----- ----- -0.355 RESID 95 (V): 0.847 -0.092 ----- ----- ----- 0.359 RESID 96 (P): ----- -0.358 ----- ----- ----- ----- RESID 97 (R): 3.564 -0.221 ----- ----- ----- 0.104 RESID 98 (G): 1.340 ----- ----- ----- ----- 0.215 RESID 99 (S): -4.705 0.210 ----- ----- ----- -0.598 RESID 100 (H): -1.465 0.347 ----- ----- ----- 0.016 RESID 101 (M): 4.509 0.269 ----- ----- ----- 0.456 RESID 102 (S): 3.258 0.071 ----- ----- ----- 0.407 RESID 103 (N): 4.346 0.378 ----- ----- ----- 0.479 RESID 104 (K): 4.078 0.220 ----- ----- ----- 0.297 RESID 105 (P): ----- 0.006 ----- ----- ----- ----- RESID 106 (S): -3.099 -0.125 ----- ----- ----- 0.442 RESID 107 (K): -3.414 -0.195 ----- ----- ----- -0.172 RESID 108 (P): ----- -0.069 ----- ----- ----- ----- RESID 109 (K): -4.007 -0.302 ----- ----- ----- 0.583 RESID 110 (T): 1.561 -0.281 ----- ----- ----- -0.075 RESID 111 (N): -2.125 0.072 ----- ----- ----- -0.294 RESID 112 (M): 3.352 0.149 ----- ----- ----- 0.282 RESID 113 (K): 3.626 0.089 ----- ----- ----- -0.256 RESID 114 (H): 2.683 0.069 ----- ----- ----- 0.814 RESID 115 (V): 4.567 0.201 ----- ----- ----- 0.573 RESID 116 (A): 3.071 -0.657 ----- ----- ----- -0.338 RESID 117 (G): 0.905 ----- ----- ----- ----- -1.234 RESID 118 (A): 1.850 -1.120 ----- ----- ----- -1.507 RESID 119 (A): 0.402 -1.053 ----- ----- ----- -2.005 RESID 120 (A): 1.557 -1.116 ----- ----- ----- -2.352 RESID 121 (A): 2.694 -0.754 ----- ----- ----- -2.248 RESID 122 (G): 0.355 ----- ----- ----- ----- -0.052 RESID 123 (A): -0.409 0.195 ----- ----- ----- -0.286 RESID 124 (V): -0.102 0.380 ----- ----- ----- -0.084 RESID 125 (V): 5.872 0.244 ----- ----- ----- 0.264 RESID 126 (G): 5.003 ----- ----- ----- ----- 0.687 RESID 127 (G): -0.945 ----- ----- ----- ----- 0.689 RESID 128 (L): 0.764 0.348 ----- ----- ----- 0.058 RESID 129 (G): 4.366 ----- ----- ----- ----- 0.396 RESID 130 (G): -0.288 ----- ----- ----- ----- -0.247 RESID 131 (Y): -1.011 -0.187 ----- ----- ----- 0.138 RESID 132 (M): 0.753 -0.214 ----- ----- ----- -0.022 RESID 133 (L): 3.676 -0.066 ----- ----- ----- 0.400 RESID 134 (G): 7.569 ----- ----- ----- ----- 0.612 RESID 135 (S): -1.471 -0.029 ----- ----- ----- 0.346 RESID 136 (V): 0.800 -0.530 ----- ----- ----- -0.073 RESID 137 (M): 6.532 0.057 ----- ----- ----- 0.459 RESID 138 (S): 3.029 -0.273 ----- ----- ----- 0.578 RESID 139 (R): 5.249 0.172 ----- ----- ----- -0.023 RESID 140 (P): ----- -0.219 ----- ----- ----- ----- RESID 141 (L): 1.375 0.434 ----- ----- ----- 0.227 RESID 142 (I): 6.706 0.306 ----- ----- ----- -0.604 RESID 143 (H): 4.104 0.764 ----- ----- ----- 0.675 RESID 144 (F): 6.126 -0.027 ----- ----- ----- 1.872 RESID 145 (G): 3.380 ----- ----- ----- ----- 0.763 RESID 146 (N): -3.867 -0.202 ----- ----- ----- -0.643 RESID 147 (D): 2.794 -0.239 ----- ----- ----- 0.101 RESID 148 (Y): -1.255 -0.190 ----- ----- ----- 0.164 RESID 149 (E): 1.859 0.412 ----- ----- ----- -0.305 RESID 150 (D): -1.388 -0.039 ----- ----- ----- 0.177 RESID 151 (R): 0.314 -0.068 ----- ----- ----- 0.342 RESID 152 (Y): 0.710 -0.385 ----- ----- ----- -0.275 RESID 153 (Y): -0.022 -0.130 ----- ----- ----- 1.190 RESID 154 (R): -0.032 -0.069 ----- ----- ----- -0.477 RESID 155 (E): -2.954 -0.202 ----- ----- ----- 0.088 RESID 156 (N): -3.561 0.165 ----- ----- ----- -0.411 RESID 157 (M): 0.307 -0.503 ----- ----- ----- -0.073 RESID 158 (Y): 0.123 -0.196 ----- ----- ----- -0.061 RESID 159 (R): 0.015 0.398 ----- ----- ----- 0.253 RESID 160 (Y): 7.909 -0.303 ----- ----- ----- 0.594 RESID 161 (P): ----- -0.145 ----- ----- ----- ----- RESID 162 (N): -1.878 -0.116 ----- ----- ----- 0.072 RESID 163 (Q): -3.973 0.087 ----- ----- ----- -0.267 RESID 164 (V): -7.103 0.791 ----- ----- ----- 0.382 RESID 165 (Y): -5.258 1.245 ----- ----- ----- 0.364 RESID 166 (Y): -11.362 -0.135 ----- ----- ----- 0.027 RESID 168 (P): ----- 0.152 ----- ----- ----- ----- RESID 169 (V): -0.843 -0.004 ----- ----- ----- 1.136 RESID 171 (Q): -0.226 0.001 ----- ----- ----- -1.029 RESID 174 (N): -4.103 ----- ----- ----- ----- ----- RESID 175 (Q): -1.842 ----- ----- ----- ----- -0.141 RESID 176 (N): 2.715 -0.246 ----- ----- ----- -0.233 RESID 177 (N): 0.460 0.146 ----- ----- ----- 0.678 RESID 179 (V): 3.901 -0.315 ----- ----- ----- 1.214 RESID 180 (H): -1.499 -0.095 ----- ----- ----- 0.398 RESID 181 (D): -2.716 0.066 ----- ----- ----- -0.562 RESID 182 (C): 2.088 0.362 ----- ----- ----- 0.463 RESID 183 (V): 5.305 0.112 ----- ----- ----- 1.465 RESID 184 (N): -1.495 -0.136 ----- ----- ----- 0.093 RESID 185 (I): -1.259 0.019 ----- ----- ----- 1.012 RESID 186 (T): 1.043 0.051 ----- ----- ----- -0.220 RESID 187 (V): -0.455 -0.125 ----- ----- ----- 0.537 RESID 188 (K): 2.933 0.021 ----- ----- ----- 0.268 RESID 189 (Q): -0.881 0.024 ----- ----- ----- 0.351 RESID 190 (H): -1.317 0.245 ----- ----- ----- 0.405 RESID 191 (T): -0.074 0.297 ----- ----- ----- 0.403 RESID 192 (V): 3.229 0.116 ----- ----- ----- 0.381 RESID 193 (T): 0.466 -0.054 ----- ----- ----- 0.578 RESID 194 (T): -0.521 -0.533 ----- ----- ----- 0.002 RESID 195 (T): 0.109 0.262 ----- ----- ----- 0.782 RESID 196 (T): 2.734 0.041 ----- ----- ----- -0.246 RESID 197 (K): 1.480 -0.056 ----- ----- ----- 0.047 RESID 198 (G): -1.523 ----- ----- ----- ----- -0.651 RESID 199 (E): -0.205 0.275 ----- ----- ----- 0.129 RESID 200 (N): -0.876 0.085 ----- ----- ----- 0.709 RESID 201 (F): 2.803 0.715 ----- ----- ----- 1.317 RESID 202 (T): 3.166 0.140 ----- ----- ----- 1.212 RESID 203 (E): -0.329 -0.121 ----- ----- ----- 0.119 RESID 204 (T): 0.868 -0.318 ----- ----- ----- 0.260 RESID 205 (D): -3.108 -0.007 ----- ----- ----- -0.154 RESID 206 (I): -0.915 0.087 ----- ----- ----- 0.674 RESID 207 (K): 0.214 0.122 ----- ----- ----- 0.173 RESID 208 (I): 0.152 -0.093 ----- ----- ----- 0.814 RESID 209 (M): -0.210 -0.158 ----- ----- ----- 1.645 RESID 210 (E): -1.812 -0.279 ----- ----- ----- 0.041 RESID 211 (R): -1.241 0.136 ----- ----- ----- -0.182 RESID 212 (V): 2.629 -0.149 ----- ----- ----- 0.461 RESID 213 (V): -0.127 0.002 ----- ----- ----- 1.601 RESID 214 (E): 1.306 -0.406 ----- ----- ----- 0.285 RESID 215 (Q): -3.940 -0.135 ----- ----- ----- -1.280 RESID 216 (M): 1.289 -0.219 ----- ----- ----- 0.175 RESID 217 (C): 0.661 0.004 ----- ----- ----- 1.526 RESID 218 (I): 3.022 -0.297 ----- ----- ----- -0.130 RESID 219 (T): 3.115 -0.132 ----- ----- ----- 0.182 RESID 220 (Q): 1.753 -0.496 ----- ----- ----- 0.817 RESID 221 (Y): -0.916 -1.288 ----- ----- ----- 0.921 RESID 222 (Q): 3.093 -0.041 ----- ----- ----- 0.464 RESID 223 (R): 0.051 -0.001 ----- ----- ----- -0.363 RESID 224 (E): -0.815 -0.077 ----- ----- ----- 0.578 RESID 225 (S): -1.264 0.060 ----- ----- ----- 0.422 RESID 226 (Q): -0.177 0.186 ----- ----- ----- -0.130 RESID 227 (A): -2.095 -0.172 ----- ----- ----- -0.047 RESID 228 (Y): -1.408 0.114 ----- ----- ----- -0.075 RESID 229 (Y): 0.803 0.311 ----- ----- ----- -0.852 RESID 230 (Q): 2.913 0.150 ----- ----- ----- 0.065 RESID 231 (R): -0.182 0.162 ----- ----- ----- 0.041 RESID 232 (G): 2.721 ----- ----- ----- ----- 0.687 RESID 233 (A): -0.511 -0.373 ----- ----- ----- 0.057 DATA CS_STAT_INFO N RMS: 3.013 ppm Count: 130 Average Difference: -0.570 +/- 2.970 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 146 Average Difference: 0.020 +/- 0.346 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: 0.690 ppm Count: 129 Average Difference: -0.162 +/- 0.673 ppm