For BMRB entry 25298: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 123.686 -0.806 RESID 104 (D): HA 4.660 4.660 4.707 -0.047 RESID 104 (D): C 177.260 177.260 176.451 0.809 RESID 104 (D): CA 55.220 55.220 54.062 1.158 RESID 104 (D): CB 41.090 41.090 40.847 0.243 RESID 104 (D): H 8.710 8.710 8.467 0.243 RESID 105 (G): N 107.920 107.920 107.373 0.547 RESID 105 (G): C 174.010 174.010 174.675 -0.665 RESID 105 (G): CA 45.830 45.830 45.069 0.761 RESID 105 (G): H 8.400 8.400 7.876 0.524 RESID 106 (D): N 119.480 119.480 120.281 -0.801 RESID 106 (D): HA 4.730 4.730 4.894 -0.164 RESID 106 (D): C 175.680 175.680 175.279 0.401 RESID 106 (D): CA 54.110 54.110 53.490 0.620 RESID 106 (D): CB 41.630 41.630 42.693 -1.063 RESID 106 (D): H 8.150 8.150 8.166 -0.016 RESID 107 (V): N 121.270 121.270 121.592 -0.322 RESID 107 (V): HA 3.830 3.830 4.087 -0.257 RESID 107 (V): C 174.160 174.160 175.299 -1.139 RESID 107 (V): CA 62.560 62.560 61.465 1.095 RESID 107 (V): CB 33.030 33.030 30.911 2.119 RESID 107 (V): H 7.600 7.600 7.621 -0.021 RESID 108 (V): N 124.760 124.760 128.696 -3.936 RESID 108 (V): HA 4.240 4.240 3.875 0.365 RESID 108 (V): C 175.140 175.140 175.843 -0.703 RESID 108 (V): CA 61.980 61.980 63.379 -1.399 RESID 108 (V): CB 32.750 32.750 30.934 1.816 RESID 108 (V): H 7.960 7.960 8.444 -0.484 RESID 109 (Y): N 128.530 128.530 129.029 -0.499 RESID 109 (Y): HA 4.290 4.290 4.698 -0.408 RESID 109 (Y): C 175.140 175.140 175.613 -0.473 RESID 109 (Y): CA 57.050 57.050 55.436 1.614 RESID 109 (Y): CB 41.490 41.490 37.738 3.752 RESID 109 (Y): H 9.110 9.110 8.323 0.787 RESID 110 (T): N 116.180 116.180 120.595 -4.415 RESID 110 (T): HA 5.170 5.170 4.309 0.861 RESID 110 (T): C 173.440 173.440 174.729 -1.289 RESID 110 (T): CA 61.780 61.780 63.045 -1.265 RESID 110 (T): CB 71.530 71.530 69.445 2.085 RESID 110 (T): H 8.430 8.430 8.496 -0.066 RESID 111 (L): N 126.460 126.460 127.915 -1.455 RESID 111 (L): HA 4.870 4.870 4.574 0.296 RESID 111 (L): C 174.090 174.090 175.466 -1.376 RESID 111 (L): CA 53.310 53.310 54.536 -1.226 RESID 111 (L): CB 46.980 46.980 43.475 3.505 RESID 111 (L): H 9.030 9.030 8.416 0.614 RESID 112 (N): N 124.480 124.480 124.079 0.401 RESID 112 (N): HA 5.530 5.530 4.790 0.740 RESID 112 (N): C 174.960 174.960 175.082 -0.122 RESID 112 (N): CA 52.450 52.450 53.344 -0.894 RESID 112 (N): CB 40.080 40.080 38.238 1.842 RESID 112 (N): H 8.900 8.900 8.729 0.171 RESID 113 (I): N 123.500 123.500 124.828 -1.328 RESID 113 (I): HA 4.290 4.290 4.217 0.073 RESID 113 (I): C 173.790 173.790 175.246 -1.456 RESID 113 (I): CA 61.380 61.380 60.540 0.840 RESID 113 (I): CB 42.860 42.860 38.334 4.526 RESID 113 (I): H 9.460 9.460 8.334 1.126 RESID 114 (R): N 127.930 127.930 128.661 -0.731 RESID 114 (R): HA 4.810 4.810 4.314 0.496 RESID 114 (R): C 176.060 176.060 175.804 0.256 RESID 114 (R): CA 56.130 56.130 56.455 -0.324 RESID 114 (R): CB 31.110 31.110 30.884 0.226 RESID 114 (R): H 8.880 8.880 8.731 0.149 RESID 115 (G): N 115.780 115.780 113.561 2.219 RESID 115 (G): C 173.490 173.490 173.946 -0.456 RESID 115 (G): CA 44.900 44.900 44.291 0.609 RESID 115 (G): H 8.890 8.890 8.369 0.521 RESID 116 (K): N 128.040 128.040 124.644 3.396 RESID 116 (K): HA 3.600 3.600 3.966 -0.365 RESID 116 (K): C 177.760 177.760 177.914 -0.154 RESID 116 (K): CA 60.420 60.420 59.257 1.163 RESID 116 (K): CB 33.130 33.130 32.680 0.450 RESID 116 (K): H 8.650 8.650 8.632 0.018 RESID 117 (R): N 118.160 118.160 118.143 0.017 RESID 117 (R): HA 4.060 4.060 4.380 -0.320 RESID 117 (R): C 179.040 179.040 179.265 -0.225 RESID 117 (R): CA 58.950 58.950 58.865 0.085 RESID 117 (R): CB 29.320 29.320 29.066 0.254 RESID 117 (R): H 8.630 8.630 8.696 -0.066 RESID 118 (K): N 120.150 120.150 119.599 0.551 RESID 118 (K): HA 3.770 3.770 4.080 -0.310 RESID 118 (K): C 177.890 177.890 178.885 -0.995 RESID 118 (K): CA 59.890 59.890 59.572 0.318 RESID 118 (K): CB 31.440 31.440 32.010 -0.570 RESID 118 (K): H 8.030 8.030 7.971 0.059 RESID 119 (F): N 119.160 119.160 119.929 -0.769 RESID 119 (F): HA 3.990 3.990 4.072 -0.082 RESID 119 (F): C 176.080 176.080 177.306 -1.226 RESID 119 (F): CA 61.560 61.560 61.523 0.037 RESID 119 (F): CB 38.780 38.780 39.151 -0.371 RESID 119 (F): H 8.400 8.400 8.448 -0.048 RESID 120 (E): N 117.300 117.300 117.580 -0.280 RESID 120 (E): HA 3.410 3.410 3.807 -0.397 RESID 120 (E): C 179.920 179.920 178.872 1.048 RESID 120 (E): CA 59.780 59.780 59.829 -0.049 RESID 120 (E): CB 29.140 29.140 29.205 -0.065 RESID 120 (E): H 8.380 8.380 8.934 -0.554 RESID 121 (K): N 119.680 119.680 119.353 0.327 RESID 121 (K): HA 4.110 4.110 4.064 0.046 RESID 121 (K): C 179.630 179.630 179.102 0.528 RESID 121 (K): CA 60.060 60.060 58.992 1.069 RESID 121 (K): CB 32.630 32.630 32.538 0.092 RESID 121 (K): H 7.610 7.610 7.570 0.040 RESID 122 (V): N 121.190 121.190 119.684 1.506 RESID 122 (V): HA 3.710 3.710 3.574 0.136 RESID 122 (V): C 177.170 177.170 177.842 -0.672 RESID 122 (V): CA 66.660 66.660 66.381 0.279 RESID 122 (V): CB 31.620 31.620 31.219 0.401 RESID 122 (V): H 8.360 8.360 7.891 0.469 RESID 123 (K): N 120.870 120.870 119.474 1.396 RESID 123 (K): HA 3.640 3.640 3.690 -0.050 RESID 123 (K): C 177.230 177.230 178.428 -1.198 RESID 123 (K): CA 60.140 60.140 59.337 0.803 RESID 123 (K): CB 32.140 32.140 31.156 0.984 RESID 123 (K): H 8.980 8.980 8.392 0.588 RESID 124 (E): N 118.340 118.340 118.680 -0.340 RESID 124 (E): HA 4.020 4.020 4.039 -0.019 RESID 124 (E): C 177.850 177.850 178.867 -1.017 RESID 124 (E): CA 59.610 59.610 59.441 0.169 RESID 124 (E): CB 29.920 29.920 29.264 0.656 RESID 124 (E): H 7.620 7.620 7.732 -0.112 RESID 125 (Y): N 119.830 119.830 119.750 0.080 RESID 125 (Y): HA 4.160 4.160 4.306 -0.146 RESID 125 (Y): C 176.300 176.300 177.198 -0.898 RESID 125 (Y): CA 59.940 59.940 59.404 0.536 RESID 125 (Y): CB 38.590 38.590 38.370 0.220 RESID 125 (Y): H 7.470 7.470 7.409 0.061 RESID 126 (K): N 119.020 119.020 120.003 -0.983 RESID 126 (K): HA 3.350 3.350 3.775 -0.425 RESID 126 (K): C 178.540 178.540 178.713 -0.173 RESID 126 (K): CA 60.590 60.590 59.432 1.158 RESID 126 (K): CB 32.820 32.820 31.575 1.245 RESID 126 (K): H 8.430 8.430 8.312 0.118 RESID 127 (E): N 118.370 118.370 120.366 -1.996 RESID 127 (E): HA 3.920 3.920 3.998 -0.078 RESID 127 (E): C 179.970 179.970 178.945 1.025 RESID 127 (E): CA 59.490 59.490 59.285 0.205 RESID 127 (E): CB 28.750 28.750 29.530 -0.780 RESID 127 (E): H 8.830 8.830 8.257 0.573 RESID 128 (A): N 125.230 125.230 122.779 2.451 RESID 128 (A): HA 4.030 4.030 4.128 -0.098 RESID 128 (A): C 179.300 179.300 179.868 -0.568 RESID 128 (A): CA 55.260 55.260 55.109 0.151 RESID 128 (A): CB 17.710 17.710 18.408 -0.698 RESID 128 (A): H 8.320 8.320 7.712 0.608 RESID 129 (L): N 117.660 117.660 119.040 -1.380 RESID 129 (L): HA 3.920 3.920 3.858 0.062 RESID 129 (L): C 181.420 181.420 179.078 2.342 RESID 129 (L): CA 57.740 57.740 57.835 -0.095 RESID 129 (L): CB 40.870 40.870 41.369 -0.499 RESID 129 (L): H 8.020 8.020 8.611 -0.591 RESID 130 (D): N 120.490 120.490 118.947 1.543 RESID 130 (D): HA 3.980 3.980 4.398 -0.418 RESID 130 (D): C 179.040 179.040 178.146 0.894 RESID 130 (D): CA 57.590 57.590 57.267 0.323 RESID 130 (D): CB 39.720 39.720 40.798 -1.078 RESID 130 (D): H 8.670 8.670 8.401 0.269 RESID 131 (L): N 123.210 123.210 119.649 3.561 RESID 131 (L): HA 4.540 4.540 4.339 0.201 RESID 131 (L): C 178.990 178.990 178.768 0.222 RESID 131 (L): CA 58.080 58.080 56.713 1.367 RESID 131 (L): CB 41.520 41.520 42.101 -0.581 RESID 131 (L): H 7.780 7.780 7.846 -0.066 RESID 132 (L): N 119.200 119.200 118.907 0.293 RESID 132 (L): HA 3.820 3.820 4.058 -0.238 RESID 132 (L): C 178.140 178.140 178.290 -0.150 RESID 132 (L): CA 58.130 58.130 57.828 0.302 RESID 132 (L): CB 42.400 42.400 41.807 0.593 RESID 132 (L): H 7.820 7.820 8.170 -0.350 RESID 133 (D): N 114.800 114.800 116.378 -1.578 RESID 133 (D): HA 4.610 4.610 4.604 0.006 RESID 133 (D): C 176.460 176.460 176.003 0.457 RESID 133 (D): CA 55.550 55.550 54.302 1.248 RESID 133 (D): CB 41.780 41.780 41.297 0.483 RESID 133 (D): H 7.120 7.120 7.872 -0.752 RESID 134 (Y): N 121.170 121.170 118.315 2.855 RESID 134 (Y): HA 4.290 4.290 4.633 -0.343 RESID 134 (Y): C 176.620 176.620 174.896 1.724 RESID 134 (Y): CA 60.290 60.290 59.656 0.634 RESID 134 (Y): CB 42.990 42.990 41.400 1.590 RESID 134 (Y): H 7.850 7.850 7.693 0.157 RESID 135 (V): N 113.290 113.290 117.234 -3.944 RESID 135 (V): HA 4.000 4.000 3.848 0.152 RESID 135 (V): C 175.310 175.310 175.574 -0.264 RESID 135 (V): CA 62.040 62.040 61.710 0.330 RESID 135 (V): CB 33.060 33.060 32.243 0.817 RESID 135 (V): H 7.730 7.730 7.773 -0.043 RESID 136 (Q): N 122.110 122.110 121.231 0.879 RESID 136 (Q): HA 4.430 4.430 4.261 0.169 RESID 136 (Q): CA 54.780 54.780 54.740 0.040 RESID 136 (Q): CB 28.230 28.230 28.254 -0.024 RESID 136 (Q): H 8.560 8.560 8.310 0.250 RESID 137 (P): HA 4.160 4.160 4.195 -0.035 RESID 137 (P): C 178.590 178.590 177.647 0.943 RESID 137 (P): CA 66.080 66.080 65.424 0.656 RESID 137 (P): CB 32.150 32.150 31.800 0.350 RESID 138 (D): N 115.890 115.890 118.169 -2.279 RESID 138 (D): HA 4.350 4.350 4.484 -0.134 RESID 138 (D): C 178.830 178.830 178.626 0.204 RESID 138 (D): CA 56.960 56.960 57.511 -0.551 RESID 138 (D): CB 39.400 39.400 40.391 -0.991 RESID 138 (D): H 8.870 8.870 8.837 0.033 RESID 139 (V): N 123.900 123.900 116.989 6.911 RESID 139 (V): HA 3.890 3.890 3.814 0.076 RESID 139 (V): C 177.550 177.550 177.493 0.057 RESID 139 (V): CA 65.570 65.570 65.618 -0.048 RESID 139 (V): CB 31.970 31.970 31.610 0.360 RESID 139 (V): H 7.530 7.530 7.656 -0.126 RESID 140 (K): N 118.910 118.910 121.106 -2.196 RESID 140 (K): HA 3.790 3.790 4.026 -0.236 RESID 140 (K): C 179.180 179.180 178.859 0.321 RESID 140 (K): CA 60.380 60.380 59.969 0.411 RESID 140 (K): CB 32.080 32.080 32.170 -0.090 RESID 140 (K): H 7.320 7.320 7.440 -0.120 RESID 141 (K): N 119.300 119.300 119.767 -0.467 RESID 141 (K): HA 3.980 3.980 4.039 -0.059 RESID 141 (K): C 178.440 178.440 179.069 -0.629 RESID 141 (K): CA 59.420 59.420 59.611 -0.192 RESID 141 (K): CB 32.480 32.480 32.275 0.205 RESID 141 (K): H 8.130 8.130 7.775 0.355 RESID 142 (A): N 122.910 122.910 120.818 2.092 RESID 142 (A): HA 4.090 4.090 4.166 -0.076 RESID 142 (A): C 180.100 180.100 178.745 1.355 RESID 142 (A): CA 55.000 55.000 54.592 0.409 RESID 142 (A): CB 18.180 18.180 18.154 0.026 RESID 142 (A): H 7.710 7.710 7.974 -0.264 RESID 143 (C): N 119.360 119.360 117.143 2.217 RESID 143 (C): HA 3.010 3.010 4.209 -1.199 RESID 143 (C): C 177.340 177.340 176.596 0.744 RESID 143 (C): CA 62.130 62.130 61.684 0.446 RESID 143 (C): CB 26.200 26.200 28.403 -2.203 RESID 143 (C): H 8.080 8.080 8.077 0.003 RESID 144 (C): N 118.740 118.740 118.563 0.177 RESID 144 (C): HA 4.270 4.270 4.012 0.258 RESID 144 (C): C 177.900 177.900 177.060 0.840 RESID 144 (C): CA 62.730 62.730 63.754 -1.024 RESID 144 (C): CB 26.380 26.380 27.212 -0.832 RESID 144 (C): H 8.030 8.030 8.610 -0.580 RESID 145 (Q): N 119.020 119.020 114.670 4.350 RESID 145 (Q): HA 4.040 4.040 4.390 -0.350 RESID 145 (Q): C 178.480 178.480 176.231 2.249 RESID 145 (Q): CA 58.770 58.770 56.642 2.128 RESID 145 (Q): CB 28.430 28.430 28.248 0.182 RESID 145 (Q): H 8.150 8.150 7.704 0.446 RESID 146 (R): N 118.880 118.880 122.076 -3.196 RESID 146 (R): HA 4.200 4.200 4.373 -0.173 RESID 146 (R): C 177.030 177.030 177.092 -0.062 RESID 146 (R): CA 57.560 57.560 57.227 0.333 RESID 146 (R): CB 29.870 29.870 32.240 -2.370 RESID 146 (R): H 7.870 7.870 8.187 -0.317 RESID 147 (N): N 115.040 115.040 112.905 2.135 RESID 147 (N): HA 4.710 4.710 4.800 -0.090 RESID 147 (N): C 174.370 174.370 174.009 0.361 RESID 147 (N): CA 54.340 54.340 52.934 1.406 RESID 147 (N): CB 40.880 40.880 40.031 0.849 RESID 147 (N): H 7.560 7.560 8.344 -0.784 RESID 148 (Q): N 121.860 121.860 120.272 1.588 RESID 148 (Q): HA 4.360 4.360 4.649 -0.289 RESID 148 (Q): C 174.800 174.800 174.120 0.680 RESID 148 (Q): CA 56.760 56.760 55.035 1.725 RESID 148 (Q): CB 28.820 28.820 31.530 -2.711 RESID 148 (Q): H 7.540 7.540 7.691 -0.151 N HA C CA CB H RESID 105 (G): 0.547 ----- -0.665 0.761 ----- 0.524 RESID 106 (D): -0.801 -0.164 0.401 0.620 -1.063 -0.016 RESID 107 (V): -0.322 -0.257 -1.139 1.095 2.119 -0.021 RESID 108 (V): -3.936 0.365 -0.703 -1.399 1.816 -0.484 RESID 109 (Y): -0.499 -0.408 -0.473 1.614 3.752 0.787 RESID 110 (T): -4.415 0.861 -1.289 -1.265 2.085 -0.066 RESID 111 (L): -1.455 0.296 -1.376 -1.226 3.505 0.614 RESID 112 (N): 0.401 0.740 -0.122 -0.894 1.842 0.171 RESID 113 (I): -1.328 0.073 -1.456 0.840 4.526 1.126 RESID 114 (R): -0.731 0.496 0.256 -0.324 0.226 0.149 RESID 115 (G): 2.219 ----- -0.456 0.609 ----- 0.521 RESID 116 (K): 3.396 -0.365 -0.154 1.163 0.450 0.018 RESID 117 (R): 0.017 -0.320 -0.225 0.085 0.254 -0.066 RESID 118 (K): 0.551 -0.310 -0.995 0.318 -0.570 0.059 RESID 119 (F): -0.769 -0.082 -1.226 0.037 -0.371 -0.048 RESID 120 (E): -0.280 -0.397 1.048 -0.049 -0.065 -0.554 RESID 121 (K): 0.327 0.046 0.528 1.069 0.092 0.040 RESID 122 (V): 1.506 0.136 -0.672 0.279 0.401 0.469 RESID 123 (K): 1.396 -0.050 -1.198 0.803 0.984 0.588 RESID 124 (E): -0.340 -0.019 -1.017 0.169 0.656 -0.112 RESID 125 (Y): 0.080 -0.146 -0.898 0.536 0.220 0.061 RESID 126 (K): -0.983 -0.425 -0.173 1.158 1.245 0.118 RESID 127 (E): -1.996 -0.078 1.025 0.205 -0.780 0.573 RESID 128 (A): 2.451 -0.098 -0.568 0.151 -0.698 0.608 RESID 129 (L): -1.380 0.062 2.342 -0.095 -0.499 -0.591 RESID 130 (D): 1.543 -0.418 0.894 0.323 -1.078 0.269 RESID 131 (L): 3.561 0.201 0.222 1.367 -0.581 -0.066 RESID 132 (L): 0.293 -0.238 -0.150 0.302 0.593 -0.350 RESID 133 (D): -1.578 0.006 0.457 1.248 0.483 -0.752 RESID 134 (Y): 2.855 -0.343 1.724 0.634 1.590 0.157 RESID 135 (V): -3.944 0.152 -0.264 0.330 0.817 -0.043 RESID 136 (Q): 0.879 0.169 ----- 0.040 -0.024 0.250 RESID 137 (P): ----- -0.035 0.943 0.656 0.350 ----- RESID 138 (D): -2.279 -0.134 0.204 -0.551 -0.991 0.033 RESID 139 (V): 6.911 0.076 0.057 -0.048 0.360 -0.126 RESID 140 (K): -2.196 -0.236 0.321 0.411 -0.090 -0.120 RESID 141 (K): -0.467 -0.059 -0.629 -0.192 0.205 0.355 RESID 142 (A): 2.092 -0.076 1.355 0.409 0.026 -0.264 RESID 143 (C): 2.217 -1.199 0.744 0.446 -2.203 0.003 RESID 144 (C): 0.177 0.258 0.840 -1.024 -0.832 -0.580 RESID 145 (Q): 4.350 -0.350 2.249 2.128 0.182 0.446 RESID 146 (R): -3.196 -0.173 -0.062 0.333 -2.370 -0.317 RESID 147 (N): 2.135 -0.090 0.361 1.406 0.849 -0.784 RESID 148 (Q): 1.588 -0.289 0.680 1.725 -2.711 -0.151 DATA CS_STAT_INFO N RMS: 2.246 ppm Count: 44 Average Difference: -0.177 +/- 2.265 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 47 Average Difference: 0.042 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 44 Average Difference: -0.035 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 45 Average Difference: -0.386 +/- 0.792 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 43 Average Difference: -0.348 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 44 Average Difference: -0.061 +/- 0.412 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 122.721 0.159 RESID 104 (D): HA 4.660 4.660 4.738 -0.078 RESID 104 (D): C 177.260 177.260 175.568 1.692 RESID 104 (D): CA 55.220 55.220 54.995 0.225 RESID 104 (D): CB 41.090 41.090 41.484 -0.394 RESID 104 (D): H 8.710 8.710 8.332 0.378 RESID 105 (G): N 107.920 107.920 109.207 -1.287 RESID 105 (G): C 174.010 174.010 174.627 -0.617 RESID 105 (G): CA 45.830 45.830 45.709 0.121 RESID 105 (G): H 8.400 8.400 8.171 0.229 RESID 106 (D): N 119.480 119.480 120.495 -1.015 RESID 106 (D): HA 4.730 4.730 4.750 -0.020 RESID 106 (D): C 175.680 175.680 175.755 -0.075 RESID 106 (D): CA 54.110 54.110 53.674 0.436 RESID 106 (D): CB 41.630 41.630 41.608 0.022 RESID 106 (D): H 8.150 8.150 8.302 -0.152 RESID 107 (V): N 121.270 121.270 120.673 0.597 RESID 107 (V): HA 3.830 3.830 4.064 -0.234 RESID 107 (V): C 174.160 174.160 175.109 -0.949 RESID 107 (V): CA 62.560 62.560 61.451 1.109 RESID 107 (V): CB 33.030 33.030 31.590 1.440 RESID 107 (V): H 7.600 7.600 7.590 0.010 RESID 108 (V): N 124.760 124.760 128.361 -3.601 RESID 108 (V): HA 4.240 4.240 3.892 0.348 RESID 108 (V): C 175.140 175.140 175.602 -0.462 RESID 108 (V): CA 61.980 61.980 63.126 -1.146 RESID 108 (V): CB 32.750 32.750 31.194 1.556 RESID 108 (V): H 7.960 7.960 8.549 -0.589 RESID 109 (Y): N 128.530 128.530 128.864 -0.334 RESID 109 (Y): HA 4.290 4.290 4.703 -0.413 RESID 109 (Y): C 175.140 175.140 175.490 -0.350 RESID 109 (Y): CA 57.050 57.050 55.229 1.821 RESID 109 (Y): CB 41.490 41.490 37.468 4.021 RESID 109 (Y): H 9.110 9.110 8.264 0.846 RESID 110 (T): N 116.180 116.180 120.434 -4.254 RESID 110 (T): HA 5.170 5.170 4.293 0.877 RESID 110 (T): C 173.440 173.440 174.861 -1.421 RESID 110 (T): CA 61.780 61.780 63.112 -1.332 RESID 110 (T): CB 71.530 71.530 69.420 2.110 RESID 110 (T): H 8.430 8.430 8.511 -0.081 RESID 111 (L): N 126.460 126.460 127.551 -1.091 RESID 111 (L): HA 4.870 4.870 4.568 0.302 RESID 111 (L): C 174.090 174.090 175.389 -1.299 RESID 111 (L): CA 53.310 53.310 54.413 -1.103 RESID 111 (L): CB 46.980 46.980 43.226 3.754 RESID 111 (L): H 9.030 9.030 8.406 0.624 RESID 112 (N): N 124.480 124.480 123.559 0.921 RESID 112 (N): HA 5.530 5.530 4.751 0.779 RESID 112 (N): C 174.960 174.960 175.060 -0.100 RESID 112 (N): CA 52.450 52.450 53.726 -1.276 RESID 112 (N): CB 40.080 40.080 38.431 1.649 RESID 112 (N): H 8.900 8.900 8.669 0.231 RESID 113 (I): N 123.500 123.500 124.845 -1.345 RESID 113 (I): HA 4.290 4.290 4.221 0.069 RESID 113 (I): C 173.790 173.790 175.279 -1.489 RESID 113 (I): CA 61.380 61.380 60.517 0.863 RESID 113 (I): CB 42.860 42.860 38.457 4.403 RESID 113 (I): H 9.460 9.460 8.389 1.071 RESID 114 (R): N 127.930 127.930 128.821 -0.891 RESID 114 (R): HA 4.810 4.810 4.308 0.502 RESID 114 (R): C 176.060 176.060 175.556 0.504 RESID 114 (R): CA 56.130 56.130 56.434 -0.303 RESID 114 (R): CB 31.110 31.110 30.867 0.243 RESID 114 (R): H 8.880 8.880 8.723 0.157 RESID 115 (G): N 115.780 115.780 112.506 3.274 RESID 115 (G): C 173.490 173.490 174.013 -0.523 RESID 115 (G): CA 44.900 44.900 44.342 0.558 RESID 115 (G): H 8.890 8.890 8.234 0.656 RESID 116 (K): N 128.040 128.040 124.456 3.584 RESID 116 (K): HA 3.600 3.600 4.007 -0.407 RESID 116 (K): C 177.760 177.760 177.927 -0.167 RESID 116 (K): CA 60.420 60.420 59.191 1.230 RESID 116 (K): CB 33.130 33.130 32.675 0.455 RESID 116 (K): H 8.650 8.650 8.648 0.002 RESID 117 (R): N 118.160 118.160 118.199 -0.039 RESID 117 (R): HA 4.060 4.060 4.447 -0.387 RESID 117 (R): C 179.040 179.040 179.267 -0.227 RESID 117 (R): CA 58.950 58.950 58.823 0.127 RESID 117 (R): CB 29.320 29.320 29.125 0.195 RESID 117 (R): H 8.630 8.630 8.725 -0.095 RESID 118 (K): N 120.150 120.150 119.520 0.630 RESID 118 (K): HA 3.770 3.770 4.088 -0.318 RESID 118 (K): C 177.890 177.890 178.910 -1.020 RESID 118 (K): CA 59.890 59.890 59.540 0.350 RESID 118 (K): CB 31.440 31.440 32.015 -0.575 RESID 118 (K): H 8.030 8.030 7.965 0.065 RESID 119 (F): N 119.160 119.160 120.842 -1.682 RESID 119 (F): HA 3.990 3.990 4.068 -0.078 RESID 119 (F): C 176.080 176.080 177.241 -1.161 RESID 119 (F): CA 61.560 61.560 61.825 -0.265 RESID 119 (F): CB 38.780 38.780 39.044 -0.264 RESID 119 (F): H 8.400 8.400 8.486 -0.086 RESID 120 (E): N 117.300 117.300 117.795 -0.495 RESID 120 (E): HA 3.410 3.410 3.796 -0.386 RESID 120 (E): C 179.920 179.920 178.868 1.052 RESID 120 (E): CA 59.780 59.780 59.833 -0.053 RESID 120 (E): CB 29.140 29.140 29.221 -0.081 RESID 120 (E): H 8.380 8.380 8.996 -0.616 RESID 121 (K): N 119.680 119.680 119.308 0.372 RESID 121 (K): HA 4.110 4.110 4.050 0.060 RESID 121 (K): C 179.630 179.630 179.123 0.507 RESID 121 (K): CA 60.060 60.060 58.992 1.068 RESID 121 (K): CB 32.630 32.630 32.523 0.107 RESID 121 (K): H 7.610 7.610 7.512 0.098 RESID 122 (V): N 121.190 121.190 119.601 1.589 RESID 122 (V): HA 3.710 3.710 3.581 0.129 RESID 122 (V): C 177.170 177.170 177.818 -0.648 RESID 122 (V): CA 66.660 66.660 66.398 0.262 RESID 122 (V): CB 31.620 31.620 31.214 0.406 RESID 122 (V): H 8.360 8.360 7.962 0.398 RESID 123 (K): N 120.870 120.870 119.524 1.346 RESID 123 (K): HA 3.640 3.640 3.604 0.036 RESID 123 (K): C 177.230 177.230 178.279 -1.049 RESID 123 (K): CA 60.140 60.140 59.487 0.653 RESID 123 (K): CB 32.140 32.140 31.107 1.033 RESID 123 (K): H 8.980 8.980 8.374 0.606 RESID 124 (E): N 118.340 118.340 118.352 -0.012 RESID 124 (E): HA 4.020 4.020 4.059 -0.039 RESID 124 (E): C 177.850 177.850 178.651 -0.801 RESID 124 (E): CA 59.610 59.610 59.437 0.173 RESID 124 (E): CB 29.920 29.920 29.252 0.668 RESID 124 (E): H 7.620 7.620 7.825 -0.205 RESID 125 (Y): N 119.830 119.830 119.897 -0.067 RESID 125 (Y): HA 4.160 4.160 4.313 -0.153 RESID 125 (Y): C 176.300 176.300 177.169 -0.869 RESID 125 (Y): CA 59.940 59.940 59.364 0.577 RESID 125 (Y): CB 38.590 38.590 38.446 0.144 RESID 125 (Y): H 7.470 7.470 7.405 0.065 RESID 126 (K): N 119.020 119.020 120.070 -1.050 RESID 126 (K): HA 3.350 3.350 3.761 -0.411 RESID 126 (K): C 178.540 178.540 178.688 -0.148 RESID 126 (K): CA 60.590 60.590 59.468 1.122 RESID 126 (K): CB 32.820 32.820 31.617 1.203 RESID 126 (K): H 8.430 8.430 8.380 0.050 RESID 127 (E): N 118.370 118.370 120.079 -1.709 RESID 127 (E): HA 3.920 3.920 3.965 -0.045 RESID 127 (E): C 179.970 179.970 178.871 1.099 RESID 127 (E): CA 59.490 59.490 59.367 0.123 RESID 127 (E): CB 28.750 28.750 29.516 -0.766 RESID 127 (E): H 8.830 8.830 8.401 0.429 RESID 128 (A): N 125.230 125.230 122.569 2.661 RESID 128 (A): HA 4.030 4.030 4.129 -0.099 RESID 128 (A): C 179.300 179.300 179.926 -0.626 RESID 128 (A): CA 55.260 55.260 55.085 0.175 RESID 128 (A): CB 17.710 17.710 18.409 -0.699 RESID 128 (A): H 8.320 8.320 7.587 0.733 RESID 129 (L): N 117.660 117.660 119.170 -1.510 RESID 129 (L): HA 3.920 3.920 3.877 0.043 RESID 129 (L): C 181.420 181.420 178.946 2.474 RESID 129 (L): CA 57.740 57.740 57.955 -0.215 RESID 129 (L): CB 40.870 40.870 41.380 -0.510 RESID 129 (L): H 8.020 8.020 8.581 -0.561 RESID 130 (D): N 120.490 120.490 119.799 0.691 RESID 130 (D): HA 3.980 3.980 4.361 -0.381 RESID 130 (D): C 179.040 179.040 178.308 0.732 RESID 130 (D): CA 57.590 57.590 57.244 0.346 RESID 130 (D): CB 39.720 39.720 40.778 -1.058 RESID 130 (D): H 8.670 8.670 8.400 0.270 RESID 131 (L): N 123.210 123.210 119.846 3.364 RESID 131 (L): HA 4.540 4.540 4.330 0.210 RESID 131 (L): C 178.990 178.990 178.746 0.244 RESID 131 (L): CA 58.080 58.080 56.639 1.441 RESID 131 (L): CB 41.520 41.520 42.033 -0.513 RESID 131 (L): H 7.780 7.780 7.866 -0.086 RESID 132 (L): N 119.200 119.200 120.102 -0.902 RESID 132 (L): HA 3.820 3.820 3.973 -0.153 RESID 132 (L): C 178.140 178.140 177.704 0.436 RESID 132 (L): CA 58.130 58.130 58.122 0.008 RESID 132 (L): CB 42.400 42.400 41.865 0.535 RESID 132 (L): H 7.820 7.820 8.290 -0.470 RESID 133 (D): N 114.800 114.800 115.242 -0.442 RESID 133 (D): HA 4.610 4.610 4.634 -0.024 RESID 133 (D): C 176.460 176.460 175.461 0.999 RESID 133 (D): CA 55.550 55.550 54.597 0.953 RESID 133 (D): CB 41.780 41.780 40.517 1.263 RESID 133 (D): H 7.120 7.120 8.061 -0.941 RESID 134 (Y): N 121.170 121.170 119.170 2.000 RESID 134 (Y): HA 4.290 4.290 4.658 -0.368 RESID 134 (Y): C 176.620 176.620 174.633 1.987 RESID 134 (Y): CA 60.290 60.290 59.584 0.706 RESID 134 (Y): CB 42.990 42.990 41.044 1.946 RESID 134 (Y): H 7.850 7.850 7.729 0.121 RESID 135 (V): N 113.290 113.290 117.413 -4.123 RESID 135 (V): HA 4.000 4.000 3.835 0.165 RESID 135 (V): C 175.310 175.310 175.909 -0.599 RESID 135 (V): CA 62.040 62.040 61.299 0.741 RESID 135 (V): CB 33.060 33.060 32.158 0.902 RESID 135 (V): H 7.730 7.730 7.866 -0.136 RESID 136 (Q): N 122.110 122.110 120.068 2.042 RESID 136 (Q): HA 4.430 4.430 4.335 0.095 RESID 136 (Q): CA 54.780 54.780 54.520 0.260 RESID 136 (Q): CB 28.230 28.230 27.778 0.452 RESID 136 (Q): H 8.560 8.560 8.308 0.252 RESID 137 (P): HA 4.160 4.160 4.216 -0.056 RESID 137 (P): C 178.590 178.590 177.691 0.899 RESID 137 (P): CA 66.080 66.080 65.575 0.505 RESID 137 (P): CB 32.150 32.150 31.872 0.278 RESID 138 (D): N 115.890 115.890 117.749 -1.859 RESID 138 (D): HA 4.350 4.350 4.511 -0.161 RESID 138 (D): C 178.830 178.830 178.440 0.390 RESID 138 (D): CA 56.960 56.960 57.371 -0.411 RESID 138 (D): CB 39.400 39.400 40.402 -1.002 RESID 138 (D): H 8.870 8.870 8.724 0.146 RESID 139 (V): N 123.900 123.900 117.042 6.858 RESID 139 (V): HA 3.890 3.890 3.819 0.071 RESID 139 (V): C 177.550 177.550 177.185 0.365 RESID 139 (V): CA 65.570 65.570 66.059 -0.489 RESID 139 (V): CB 31.970 31.970 31.505 0.465 RESID 139 (V): H 7.530 7.530 7.630 -0.100 RESID 140 (K): N 118.910 118.910 120.532 -1.622 RESID 140 (K): HA 3.790 3.790 3.999 -0.209 RESID 140 (K): C 179.180 179.180 178.850 0.330 RESID 140 (K): CA 60.380 60.380 60.225 0.155 RESID 140 (K): CB 32.080 32.080 32.100 -0.020 RESID 140 (K): H 7.320 7.320 7.367 -0.047 RESID 141 (K): N 119.300 119.300 119.721 -0.421 RESID 141 (K): HA 3.980 3.980 4.072 -0.092 RESID 141 (K): C 178.440 178.440 179.093 -0.653 RESID 141 (K): CA 59.420 59.420 59.515 -0.095 RESID 141 (K): CB 32.480 32.480 32.311 0.169 RESID 141 (K): H 8.130 8.130 7.499 0.631 RESID 142 (A): N 122.910 122.910 120.737 2.173 RESID 142 (A): HA 4.090 4.090 4.185 -0.095 RESID 142 (A): C 180.100 180.100 178.524 1.576 RESID 142 (A): CA 55.000 55.000 54.440 0.560 RESID 142 (A): CB 18.180 18.180 18.133 0.047 RESID 142 (A): H 7.710 7.710 8.174 -0.464 RESID 143 (C): N 119.360 119.360 116.832 2.528 RESID 143 (C): HA 3.010 3.010 4.255 -1.245 RESID 143 (C): C 177.340 177.340 176.545 0.795 RESID 143 (C): CA 62.130 62.130 61.358 0.772 RESID 143 (C): CB 26.200 26.200 28.700 -2.500 RESID 143 (C): H 8.080 8.080 7.954 0.126 RESID 144 (C): N 118.740 118.740 119.193 -0.453 RESID 144 (C): HA 4.270 4.270 4.113 0.157 RESID 144 (C): C 177.900 177.900 177.003 0.897 RESID 144 (C): CA 62.730 62.730 63.388 -0.658 RESID 144 (C): CB 26.380 26.380 27.025 -0.645 RESID 144 (C): H 8.030 8.030 8.802 -0.772 RESID 145 (Q): N 119.020 119.020 115.138 3.882 RESID 145 (Q): HA 4.040 4.040 4.326 -0.286 RESID 145 (Q): C 178.480 178.480 176.686 1.794 RESID 145 (Q): CA 58.770 58.770 57.108 1.662 RESID 145 (Q): CB 28.430 28.430 28.261 0.169 RESID 145 (Q): H 8.150 8.150 7.800 0.350 RESID 146 (R): N 118.880 118.880 122.128 -3.248 RESID 146 (R): HA 4.200 4.200 4.325 -0.126 RESID 146 (R): C 177.030 177.030 177.172 -0.142 RESID 146 (R): CA 57.560 57.560 57.352 0.208 RESID 146 (R): CB 29.870 29.870 31.974 -2.104 RESID 146 (R): H 7.870 7.870 8.106 -0.236 RESID 147 (N): N 115.040 115.040 113.480 1.560 RESID 147 (N): HA 4.710 4.710 4.805 -0.095 RESID 147 (N): C 174.370 174.370 173.738 0.632 RESID 147 (N): CA 54.340 54.340 53.010 1.330 RESID 147 (N): CB 40.880 40.880 39.644 1.236 RESID 147 (N): H 7.560 7.560 8.321 -0.761 RESID 148 (Q): N 121.860 121.860 120.234 1.626 RESID 148 (Q): HA 4.360 4.360 4.518 -0.158 RESID 148 (Q): C 174.800 174.800 173.883 0.917 RESID 148 (Q): CA 56.760 56.760 55.152 1.608 RESID 148 (Q): CB 28.820 28.820 31.676 -2.856 RESID 148 (Q): H 7.540 7.540 7.606 -0.066 N HA C CA CB H RESID 105 (G): -1.287 ----- -0.617 0.121 ----- 0.229 RESID 106 (D): -1.015 -0.020 -0.075 0.436 0.022 -0.152 RESID 107 (V): 0.597 -0.234 -0.949 1.109 1.440 0.010 RESID 108 (V): -3.601 0.348 -0.462 -1.146 1.556 -0.589 RESID 109 (Y): -0.334 -0.413 -0.350 1.821 4.021 0.846 RESID 110 (T): -4.254 0.877 -1.421 -1.332 2.110 -0.081 RESID 111 (L): -1.091 0.302 -1.299 -1.103 3.754 0.624 RESID 112 (N): 0.921 0.779 -0.100 -1.276 1.649 0.231 RESID 113 (I): -1.345 0.069 -1.489 0.863 4.403 1.071 RESID 114 (R): -0.891 0.502 0.504 -0.303 0.243 0.157 RESID 115 (G): 3.274 ----- -0.523 0.558 ----- 0.656 RESID 116 (K): 3.584 -0.407 -0.167 1.230 0.455 0.002 RESID 117 (R): -0.039 -0.387 -0.227 0.127 0.195 -0.095 RESID 118 (K): 0.630 -0.318 -1.020 0.350 -0.575 0.065 RESID 119 (F): -1.682 -0.078 -1.161 -0.265 -0.264 -0.086 RESID 120 (E): -0.495 -0.386 1.052 -0.053 -0.081 -0.616 RESID 121 (K): 0.372 0.060 0.507 1.068 0.107 0.098 RESID 122 (V): 1.589 0.129 -0.648 0.262 0.406 0.398 RESID 123 (K): 1.346 0.036 -1.049 0.653 1.033 0.606 RESID 124 (E): -0.012 -0.039 -0.801 0.173 0.668 -0.205 RESID 125 (Y): -0.067 -0.153 -0.869 0.577 0.144 0.065 RESID 126 (K): -1.050 -0.411 -0.148 1.122 1.203 0.050 RESID 127 (E): -1.709 -0.045 1.099 0.123 -0.766 0.429 RESID 128 (A): 2.661 -0.099 -0.626 0.175 -0.699 0.733 RESID 129 (L): -1.510 0.043 2.474 -0.215 -0.510 -0.561 RESID 130 (D): 0.691 -0.381 0.732 0.346 -1.058 0.270 RESID 131 (L): 3.364 0.210 0.244 1.441 -0.513 -0.086 RESID 132 (L): -0.902 -0.153 0.436 0.008 0.535 -0.470 RESID 133 (D): -0.442 -0.024 0.999 0.953 1.263 -0.941 RESID 134 (Y): 2.000 -0.368 1.987 0.706 1.946 0.121 RESID 135 (V): -4.123 0.165 -0.599 0.741 0.902 -0.136 RESID 136 (Q): 2.042 0.095 ----- 0.260 0.452 0.252 RESID 137 (P): ----- -0.056 0.899 0.505 0.278 ----- RESID 138 (D): -1.859 -0.161 0.390 -0.411 -1.002 0.146 RESID 139 (V): 6.858 0.071 0.365 -0.489 0.465 -0.100 RESID 140 (K): -1.622 -0.209 0.330 0.155 -0.020 -0.047 RESID 141 (K): -0.421 -0.092 -0.653 -0.095 0.169 0.631 RESID 142 (A): 2.173 -0.095 1.576 0.560 0.047 -0.464 RESID 143 (C): 2.528 -1.245 0.795 0.772 -2.500 0.126 RESID 144 (C): -0.453 0.157 0.897 -0.658 -0.645 -0.772 RESID 145 (Q): 3.882 -0.286 1.794 1.662 0.169 0.350 RESID 146 (R): -3.248 -0.126 -0.142 0.208 -2.104 -0.236 RESID 147 (N): 1.560 -0.095 0.632 1.330 1.236 -0.761 RESID 148 (Q): 1.626 -0.158 0.917 1.608 -2.856 -0.066 DATA CS_STAT_INFO N RMS: 2.221 ppm Count: 44 Average Difference: -0.191 +/- 2.238 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 47 Average Difference: 0.028 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 44 Average Difference: -0.112 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.822 ppm Count: 45 Average Difference: -0.331 +/- 0.760 ppm DATA CS_STAT_INFO CB RMS: 1.501 ppm Count: 43 Average Difference: -0.393 +/- 1.466 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 44 Average Difference: -0.047 +/- 0.446 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 120.659 2.221 RESID 104 (D): HA 4.660 4.660 4.781 -0.121 RESID 104 (D): C 177.260 177.260 176.589 0.671 RESID 104 (D): CA 55.220 55.220 53.910 1.310 RESID 104 (D): CB 41.090 41.090 41.965 -0.875 RESID 104 (D): H 8.710 8.710 8.612 0.098 RESID 105 (G): N 107.920 107.920 108.080 -0.160 RESID 105 (G): C 174.010 174.010 174.517 -0.507 RESID 105 (G): CA 45.830 45.830 45.283 0.547 RESID 105 (G): H 8.400 8.400 7.859 0.541 RESID 106 (D): N 119.480 119.480 120.245 -0.765 RESID 106 (D): HA 4.730 4.730 4.773 -0.043 RESID 106 (D): C 175.680 175.680 175.450 0.230 RESID 106 (D): CA 54.110 54.110 53.407 0.703 RESID 106 (D): CB 41.630 41.630 41.761 -0.131 RESID 106 (D): H 8.150 8.150 8.086 0.064 RESID 107 (V): N 121.270 121.270 121.787 -0.517 RESID 107 (V): HA 3.830 3.830 4.157 -0.327 RESID 107 (V): C 174.160 174.160 175.202 -1.042 RESID 107 (V): CA 62.560 62.560 60.991 1.569 RESID 107 (V): CB 33.030 33.030 31.567 1.464 RESID 107 (V): H 7.600 7.600 7.617 -0.017 RESID 108 (V): N 124.760 124.760 127.688 -2.928 RESID 108 (V): HA 4.240 4.240 3.929 0.311 RESID 108 (V): C 175.140 175.140 175.669 -0.529 RESID 108 (V): CA 61.980 61.980 63.036 -1.056 RESID 108 (V): CB 32.750 32.750 30.521 2.229 RESID 108 (V): H 7.960 7.960 8.660 -0.700 RESID 109 (Y): N 128.530 128.530 128.398 0.132 RESID 109 (Y): HA 4.290 4.290 4.748 -0.458 RESID 109 (Y): C 175.140 175.140 175.710 -0.570 RESID 109 (Y): CA 57.050 57.050 55.596 1.454 RESID 109 (Y): CB 41.490 41.490 37.701 3.789 RESID 109 (Y): H 9.110 9.110 8.265 0.845 RESID 110 (T): N 116.180 116.180 120.984 -4.804 RESID 110 (T): HA 5.170 5.170 4.344 0.826 RESID 110 (T): C 173.440 173.440 174.558 -1.118 RESID 110 (T): CA 61.780 61.780 62.760 -0.980 RESID 110 (T): CB 71.530 71.530 69.505 2.025 RESID 110 (T): H 8.430 8.430 8.535 -0.105 RESID 111 (L): N 126.460 126.460 128.585 -2.125 RESID 111 (L): HA 4.870 4.870 4.532 0.338 RESID 111 (L): C 174.090 174.090 175.444 -1.354 RESID 111 (L): CA 53.310 53.310 54.332 -1.022 RESID 111 (L): CB 46.980 46.980 43.190 3.790 RESID 111 (L): H 9.030 9.030 8.499 0.531 RESID 112 (N): N 124.480 124.480 124.126 0.354 RESID 112 (N): HA 5.530 5.530 4.781 0.749 RESID 112 (N): C 174.960 174.960 175.097 -0.137 RESID 112 (N): CA 52.450 52.450 53.306 -0.856 RESID 112 (N): CB 40.080 40.080 38.132 1.948 RESID 112 (N): H 8.900 8.900 8.755 0.145 RESID 113 (I): N 123.500 123.500 124.822 -1.322 RESID 113 (I): HA 4.290 4.290 4.199 0.091 RESID 113 (I): C 173.790 173.790 175.237 -1.447 RESID 113 (I): CA 61.380 61.380 60.559 0.821 RESID 113 (I): CB 42.860 42.860 38.100 4.760 RESID 113 (I): H 9.460 9.460 8.266 1.194 RESID 114 (R): N 127.930 127.930 128.653 -0.723 RESID 114 (R): HA 4.810 4.810 4.295 0.515 RESID 114 (R): C 176.060 176.060 175.765 0.295 RESID 114 (R): CA 56.130 56.130 56.513 -0.383 RESID 114 (R): CB 31.110 31.110 30.846 0.264 RESID 114 (R): H 8.880 8.880 8.618 0.262 RESID 115 (G): N 115.780 115.780 113.761 2.019 RESID 115 (G): C 173.490 173.490 173.892 -0.402 RESID 115 (G): CA 44.900 44.900 44.283 0.617 RESID 115 (G): H 8.890 8.890 8.383 0.507 RESID 116 (K): N 128.040 128.040 125.015 3.025 RESID 116 (K): HA 3.600 3.600 3.954 -0.354 RESID 116 (K): C 177.760 177.760 177.913 -0.153 RESID 116 (K): CA 60.420 60.420 59.374 1.046 RESID 116 (K): CB 33.130 33.130 32.678 0.452 RESID 116 (K): H 8.650 8.650 8.632 0.018 RESID 117 (R): N 118.160 118.160 117.879 0.281 RESID 117 (R): HA 4.060 4.060 4.434 -0.374 RESID 117 (R): C 179.040 179.040 179.316 -0.276 RESID 117 (R): CA 58.950 58.950 58.731 0.219 RESID 117 (R): CB 29.320 29.320 29.048 0.272 RESID 117 (R): H 8.630 8.630 8.724 -0.094 RESID 118 (K): N 120.150 120.150 119.591 0.559 RESID 118 (K): HA 3.770 3.770 4.085 -0.315 RESID 118 (K): C 177.890 177.890 178.879 -0.989 RESID 118 (K): CA 59.890 59.890 59.481 0.409 RESID 118 (K): CB 31.440 31.440 32.001 -0.561 RESID 118 (K): H 8.030 8.030 7.940 0.090 RESID 119 (F): N 119.160 119.160 120.040 -0.880 RESID 119 (F): HA 3.990 3.990 4.063 -0.073 RESID 119 (F): C 176.080 176.080 177.313 -1.233 RESID 119 (F): CA 61.560 61.560 61.503 0.057 RESID 119 (F): CB 38.780 38.780 39.106 -0.326 RESID 119 (F): H 8.400 8.400 8.628 -0.228 RESID 120 (E): N 117.300 117.300 117.501 -0.201 RESID 120 (E): HA 3.410 3.410 3.827 -0.417 RESID 120 (E): C 179.920 179.920 178.848 1.072 RESID 120 (E): CA 59.780 59.780 59.731 0.049 RESID 120 (E): CB 29.140 29.140 29.242 -0.102 RESID 120 (E): H 8.380 8.380 8.908 -0.528 RESID 121 (K): N 119.680 119.680 119.275 0.405 RESID 121 (K): HA 4.110 4.110 4.077 0.033 RESID 121 (K): C 179.630 179.630 179.098 0.532 RESID 121 (K): CA 60.060 60.060 59.075 0.985 RESID 121 (K): CB 32.630 32.630 32.481 0.149 RESID 121 (K): H 7.610 7.610 7.534 0.076 RESID 122 (V): N 121.190 121.190 119.617 1.573 RESID 122 (V): HA 3.710 3.710 3.631 0.079 RESID 122 (V): C 177.170 177.170 177.869 -0.699 RESID 122 (V): CA 66.660 66.660 66.151 0.509 RESID 122 (V): CB 31.620 31.620 30.615 1.005 RESID 122 (V): H 8.360 8.360 8.054 0.306 RESID 123 (K): N 120.870 120.870 119.541 1.329 RESID 123 (K): HA 3.640 3.640 3.620 0.020 RESID 123 (K): C 177.230 177.230 178.424 -1.194 RESID 123 (K): CA 60.140 60.140 59.645 0.495 RESID 123 (K): CB 32.140 32.140 31.132 1.008 RESID 123 (K): H 8.980 8.980 8.400 0.580 RESID 124 (E): N 118.340 118.340 118.858 -0.518 RESID 124 (E): HA 4.020 4.020 4.019 0.001 RESID 124 (E): C 177.850 177.850 178.782 -0.932 RESID 124 (E): CA 59.610 59.610 59.555 0.055 RESID 124 (E): CB 29.920 29.920 29.209 0.711 RESID 124 (E): H 7.620 7.620 7.716 -0.096 RESID 125 (Y): N 119.830 119.830 119.710 0.120 RESID 125 (Y): HA 4.160 4.160 4.275 -0.115 RESID 125 (Y): C 176.300 176.300 177.269 -0.969 RESID 125 (Y): CA 59.940 59.940 59.500 0.440 RESID 125 (Y): CB 38.590 38.590 38.300 0.290 RESID 125 (Y): H 7.470 7.470 7.447 0.023 RESID 126 (K): N 119.020 119.020 119.852 -0.832 RESID 126 (K): HA 3.350 3.350 3.754 -0.404 RESID 126 (K): C 178.540 178.540 178.742 -0.202 RESID 126 (K): CA 60.590 60.590 59.367 1.223 RESID 126 (K): CB 32.820 32.820 31.558 1.262 RESID 126 (K): H 8.430 8.430 8.346 0.084 RESID 127 (E): N 118.370 118.370 120.615 -2.245 RESID 127 (E): HA 3.920 3.920 3.989 -0.069 RESID 127 (E): C 179.970 179.970 178.942 1.028 RESID 127 (E): CA 59.490 59.490 59.295 0.195 RESID 127 (E): CB 28.750 28.750 29.593 -0.843 RESID 127 (E): H 8.830 8.830 8.325 0.505 RESID 128 (A): N 125.230 125.230 122.731 2.499 RESID 128 (A): HA 4.030 4.030 4.110 -0.080 RESID 128 (A): C 179.300 179.300 179.869 -0.569 RESID 128 (A): CA 55.260 55.260 55.139 0.121 RESID 128 (A): CB 17.710 17.710 18.392 -0.682 RESID 128 (A): H 8.320 8.320 7.837 0.483 RESID 129 (L): N 117.660 117.660 118.934 -1.274 RESID 129 (L): HA 3.920 3.920 3.835 0.085 RESID 129 (L): C 181.420 181.420 179.054 2.366 RESID 129 (L): CA 57.740 57.740 57.854 -0.114 RESID 129 (L): CB 40.870 40.870 41.306 -0.436 RESID 129 (L): H 8.020 8.020 8.586 -0.566 RESID 130 (D): N 120.490 120.490 118.934 1.556 RESID 130 (D): HA 3.980 3.980 4.383 -0.403 RESID 130 (D): C 179.040 179.040 178.192 0.848 RESID 130 (D): CA 57.590 57.590 57.224 0.366 RESID 130 (D): CB 39.720 39.720 40.759 -1.039 RESID 130 (D): H 8.670 8.670 8.250 0.420 RESID 131 (L): N 123.210 123.210 119.635 3.575 RESID 131 (L): HA 4.540 4.540 4.336 0.204 RESID 131 (L): C 178.990 178.990 178.781 0.209 RESID 131 (L): CA 58.080 58.080 56.650 1.430 RESID 131 (L): CB 41.520 41.520 42.056 -0.536 RESID 131 (L): H 7.780 7.780 7.792 -0.012 RESID 132 (L): N 119.200 119.200 118.944 0.256 RESID 132 (L): HA 3.820 3.820 4.010 -0.190 RESID 132 (L): C 178.140 178.140 177.930 0.210 RESID 132 (L): CA 58.130 58.130 58.027 0.103 RESID 132 (L): CB 42.400 42.400 41.882 0.519 RESID 132 (L): H 7.820 7.820 8.172 -0.352 RESID 133 (D): N 114.800 114.800 115.942 -1.142 RESID 133 (D): HA 4.610 4.610 4.573 0.037 RESID 133 (D): C 176.460 176.460 175.768 0.692 RESID 133 (D): CA 55.550 55.550 53.991 1.559 RESID 133 (D): CB 41.780 41.780 41.072 0.708 RESID 133 (D): H 7.120 7.120 7.801 -0.681 RESID 134 (Y): N 121.170 121.170 118.297 2.873 RESID 134 (Y): HA 4.290 4.290 4.667 -0.377 RESID 134 (Y): C 176.620 176.620 174.873 1.747 RESID 134 (Y): CA 60.290 60.290 59.400 0.890 RESID 134 (Y): CB 42.990 42.990 41.294 1.696 RESID 134 (Y): H 7.850 7.850 7.626 0.224 RESID 135 (V): N 113.290 113.290 117.854 -4.564 RESID 135 (V): HA 4.000 4.000 3.897 0.103 RESID 135 (V): C 175.310 175.310 175.878 -0.568 RESID 135 (V): CA 62.040 62.040 61.384 0.656 RESID 135 (V): CB 33.060 33.060 31.796 1.264 RESID 135 (V): H 7.730 7.730 7.806 -0.076 RESID 136 (Q): N 122.110 122.110 120.432 1.678 RESID 136 (Q): HA 4.430 4.430 4.331 0.099 RESID 136 (Q): CA 54.780 54.780 54.887 -0.107 RESID 136 (Q): CB 28.230 28.230 28.029 0.202 RESID 136 (Q): H 8.560 8.560 8.364 0.196 RESID 137 (P): HA 4.160 4.160 4.251 -0.091 RESID 137 (P): C 178.590 178.590 177.786 0.804 RESID 137 (P): CA 66.080 66.080 65.556 0.524 RESID 137 (P): CB 32.150 32.150 31.926 0.224 RESID 138 (D): N 115.890 115.890 118.122 -2.232 RESID 138 (D): HA 4.350 4.350 4.508 -0.158 RESID 138 (D): C 178.830 178.830 178.417 0.413 RESID 138 (D): CA 56.960 56.960 57.511 -0.551 RESID 138 (D): CB 39.400 39.400 40.438 -1.038 RESID 138 (D): H 8.870 8.870 8.764 0.106 RESID 139 (V): N 123.900 123.900 117.158 6.742 RESID 139 (V): HA 3.890 3.890 3.881 0.009 RESID 139 (V): C 177.550 177.550 177.401 0.149 RESID 139 (V): CA 65.570 65.570 65.838 -0.268 RESID 139 (V): CB 31.970 31.970 30.992 0.978 RESID 139 (V): H 7.530 7.530 7.509 0.021 RESID 140 (K): N 118.910 118.910 121.364 -2.454 RESID 140 (K): HA 3.790 3.790 4.071 -0.281 RESID 140 (K): C 179.180 179.180 178.905 0.275 RESID 140 (K): CA 60.380 60.380 59.892 0.488 RESID 140 (K): CB 32.080 32.080 32.079 0.001 RESID 140 (K): H 7.320 7.320 7.429 -0.109 RESID 141 (K): N 119.300 119.300 120.080 -0.780 RESID 141 (K): HA 3.980 3.980 4.015 -0.035 RESID 141 (K): C 178.440 178.440 178.958 -0.518 RESID 141 (K): CA 59.420 59.420 59.718 -0.298 RESID 141 (K): CB 32.480 32.480 32.217 0.264 RESID 141 (K): H 8.130 8.130 7.593 0.537 RESID 142 (A): N 122.910 122.910 121.347 1.563 RESID 142 (A): HA 4.090 4.090 4.343 -0.253 RESID 142 (A): C 180.100 180.100 178.379 1.721 RESID 142 (A): CA 55.000 55.000 54.402 0.598 RESID 142 (A): CB 18.180 18.180 18.385 -0.205 RESID 142 (A): H 7.710 7.710 8.201 -0.491 RESID 143 (C): N 119.360 119.360 116.761 2.599 RESID 143 (C): HA 3.010 3.010 4.194 -1.184 RESID 143 (C): C 177.340 177.340 176.480 0.860 RESID 143 (C): CA 62.130 62.130 61.069 1.060 RESID 143 (C): CB 26.200 26.200 28.316 -2.116 RESID 143 (C): H 8.080 8.080 8.036 0.044 RESID 144 (C): N 118.740 118.740 119.229 -0.489 RESID 144 (C): HA 4.270 4.270 4.034 0.236 RESID 144 (C): C 177.900 177.900 175.512 2.388 RESID 144 (C): CA 62.730 62.730 62.707 0.023 RESID 144 (C): CB 26.380 26.380 28.032 -1.652 RESID 144 (C): H 8.030 8.030 8.349 -0.319 RESID 145 (Q): N 119.020 119.020 114.700 4.320 RESID 145 (Q): HA 4.040 4.040 4.387 -0.347 RESID 145 (Q): C 178.480 178.480 176.289 2.191 RESID 145 (Q): CA 58.770 58.770 56.205 2.566 RESID 145 (Q): CB 28.430 28.430 28.742 -0.312 RESID 145 (Q): H 8.150 8.150 7.456 0.694 RESID 146 (R): N 118.880 118.880 122.252 -3.372 RESID 146 (R): HA 4.200 4.200 4.357 -0.157 RESID 146 (R): C 177.030 177.030 177.245 -0.215 RESID 146 (R): CA 57.560 57.560 57.444 0.116 RESID 146 (R): CB 29.870 29.870 32.031 -2.161 RESID 146 (R): H 7.870 7.870 8.216 -0.346 RESID 147 (N): N 115.040 115.040 112.933 2.107 RESID 147 (N): HA 4.710 4.710 4.807 -0.097 RESID 147 (N): C 174.370 174.370 174.384 -0.014 RESID 147 (N): CA 54.340 54.340 52.994 1.346 RESID 147 (N): CB 40.880 40.880 40.224 0.656 RESID 147 (N): H 7.560 7.560 8.278 -0.718 RESID 148 (Q): N 121.860 121.860 120.433 1.427 RESID 148 (Q): HA 4.360 4.360 4.455 -0.095 RESID 148 (Q): C 174.800 174.800 173.914 0.886 RESID 148 (Q): CA 56.760 56.760 55.373 1.387 RESID 148 (Q): CB 28.820 28.820 31.448 -2.628 RESID 148 (Q): H 7.540 7.540 7.701 -0.161 N HA C CA CB H RESID 105 (G): -0.160 ----- -0.507 0.547 ----- 0.541 RESID 106 (D): -0.765 -0.043 0.230 0.703 -0.131 0.064 RESID 107 (V): -0.517 -0.327 -1.042 1.569 1.464 -0.017 RESID 108 (V): -2.928 0.311 -0.529 -1.056 2.229 -0.700 RESID 109 (Y): 0.132 -0.458 -0.570 1.454 3.789 0.845 RESID 110 (T): -4.804 0.826 -1.118 -0.980 2.025 -0.105 RESID 111 (L): -2.125 0.338 -1.354 -1.022 3.790 0.531 RESID 112 (N): 0.354 0.749 -0.137 -0.856 1.948 0.145 RESID 113 (I): -1.322 0.091 -1.447 0.821 4.760 1.194 RESID 114 (R): -0.723 0.515 0.295 -0.383 0.264 0.262 RESID 115 (G): 2.019 ----- -0.402 0.617 ----- 0.507 RESID 116 (K): 3.025 -0.354 -0.153 1.046 0.452 0.018 RESID 117 (R): 0.281 -0.374 -0.276 0.219 0.272 -0.094 RESID 118 (K): 0.559 -0.315 -0.989 0.409 -0.561 0.090 RESID 119 (F): -0.880 -0.073 -1.233 0.057 -0.326 -0.228 RESID 120 (E): -0.201 -0.417 1.072 0.049 -0.102 -0.528 RESID 121 (K): 0.405 0.033 0.532 0.985 0.149 0.076 RESID 122 (V): 1.573 0.079 -0.699 0.509 1.005 0.306 RESID 123 (K): 1.329 0.020 -1.194 0.495 1.008 0.580 RESID 124 (E): -0.518 0.001 -0.932 0.055 0.711 -0.096 RESID 125 (Y): 0.120 -0.115 -0.969 0.440 0.290 0.023 RESID 126 (K): -0.832 -0.404 -0.202 1.223 1.262 0.084 RESID 127 (E): -2.245 -0.069 1.028 0.195 -0.843 0.505 RESID 128 (A): 2.499 -0.080 -0.569 0.121 -0.682 0.483 RESID 129 (L): -1.274 0.085 2.366 -0.114 -0.436 -0.566 RESID 130 (D): 1.556 -0.403 0.848 0.366 -1.039 0.420 RESID 131 (L): 3.575 0.204 0.209 1.430 -0.536 -0.012 RESID 132 (L): 0.256 -0.190 0.210 0.103 0.519 -0.352 RESID 133 (D): -1.142 0.037 0.692 1.559 0.708 -0.681 RESID 134 (Y): 2.873 -0.377 1.747 0.890 1.696 0.224 RESID 135 (V): -4.564 0.103 -0.568 0.656 1.264 -0.076 RESID 136 (Q): 1.678 0.099 ----- -0.107 0.202 0.196 RESID 137 (P): ----- -0.091 0.804 0.524 0.224 ----- RESID 138 (D): -2.232 -0.158 0.413 -0.551 -1.038 0.106 RESID 139 (V): 6.742 0.009 0.149 -0.268 0.978 0.021 RESID 140 (K): -2.454 -0.281 0.275 0.488 0.001 -0.109 RESID 141 (K): -0.780 -0.035 -0.518 -0.298 0.264 0.537 RESID 142 (A): 1.563 -0.253 1.721 0.598 -0.205 -0.491 RESID 143 (C): 2.599 -1.184 0.860 1.060 -2.116 0.044 RESID 144 (C): -0.489 0.236 2.388 0.023 -1.652 -0.319 RESID 145 (Q): 4.320 -0.347 2.191 2.566 -0.312 0.694 RESID 146 (R): -3.372 -0.157 -0.215 0.116 -2.161 -0.346 RESID 147 (N): 2.107 -0.097 -0.014 1.346 0.656 -0.718 RESID 148 (Q): 1.427 -0.095 0.886 1.387 -2.628 -0.161 DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 44 Average Difference: -0.202 +/- 2.297 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 47 Average Difference: 0.039 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 44 Average Difference: -0.090 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 0.886 ppm Count: 45 Average Difference: -0.451 +/- 0.771 ppm DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 43 Average Difference: -0.379 +/- 1.508 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 44 Average Difference: -0.068 +/- 0.422 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 126.310 -3.430 RESID 104 (D): HA 4.660 4.660 4.625 0.035 RESID 104 (D): C 177.260 177.260 175.551 1.709 RESID 104 (D): CA 55.220 55.220 54.191 1.029 RESID 104 (D): CB 41.090 41.090 40.528 0.562 RESID 104 (D): H 8.710 8.710 8.681 0.029 RESID 105 (G): N 107.920 107.920 108.555 -0.635 RESID 105 (G): C 174.010 174.010 174.731 -0.721 RESID 105 (G): CA 45.830 45.830 45.344 0.486 RESID 105 (G): H 8.400 8.400 7.862 0.538 RESID 106 (D): N 119.480 119.480 120.211 -0.731 RESID 106 (D): HA 4.730 4.730 4.866 -0.136 RESID 106 (D): C 175.680 175.680 175.160 0.520 RESID 106 (D): CA 54.110 54.110 53.635 0.475 RESID 106 (D): CB 41.630 41.630 42.733 -1.103 RESID 106 (D): H 8.150 8.150 8.406 -0.256 RESID 107 (V): N 121.270 121.270 121.251 0.019 RESID 107 (V): HA 3.830 3.830 4.113 -0.283 RESID 107 (V): C 174.160 174.160 175.318 -1.158 RESID 107 (V): CA 62.560 62.560 61.493 1.067 RESID 107 (V): CB 33.030 33.030 31.493 1.537 RESID 107 (V): H 7.600 7.600 7.625 -0.025 RESID 108 (V): N 124.760 124.760 128.224 -3.464 RESID 108 (V): HA 4.240 4.240 3.901 0.339 RESID 108 (V): C 175.140 175.140 175.835 -0.695 RESID 108 (V): CA 61.980 61.980 63.227 -1.247 RESID 108 (V): CB 32.750 32.750 31.264 1.486 RESID 108 (V): H 7.960 7.960 8.479 -0.519 RESID 109 (Y): N 128.530 128.530 129.178 -0.648 RESID 109 (Y): HA 4.290 4.290 4.709 -0.419 RESID 109 (Y): C 175.140 175.140 175.641 -0.501 RESID 109 (Y): CA 57.050 57.050 55.583 1.467 RESID 109 (Y): CB 41.490 41.490 37.669 3.821 RESID 109 (Y): H 9.110 9.110 8.310 0.800 RESID 110 (T): N 116.180 116.180 120.759 -4.579 RESID 110 (T): HA 5.170 5.170 4.338 0.832 RESID 110 (T): C 173.440 173.440 174.719 -1.279 RESID 110 (T): CA 61.780 61.780 63.005 -1.225 RESID 110 (T): CB 71.530 71.530 69.469 2.061 RESID 110 (T): H 8.430 8.430 8.551 -0.121 RESID 111 (L): N 126.460 126.460 128.469 -2.009 RESID 111 (L): HA 4.870 4.870 4.544 0.326 RESID 111 (L): C 174.090 174.090 175.366 -1.276 RESID 111 (L): CA 53.310 53.310 54.453 -1.143 RESID 111 (L): CB 46.980 46.980 43.473 3.507 RESID 111 (L): H 9.030 9.030 8.445 0.585 RESID 112 (N): N 124.480 124.480 123.973 0.507 RESID 112 (N): HA 5.530 5.530 4.768 0.762 RESID 112 (N): C 174.960 174.960 175.068 -0.108 RESID 112 (N): CA 52.450 52.450 53.382 -0.932 RESID 112 (N): CB 40.080 40.080 38.236 1.844 RESID 112 (N): H 8.900 8.900 8.736 0.164 RESID 113 (I): N 123.500 123.500 124.822 -1.322 RESID 113 (I): HA 4.290 4.290 4.220 0.070 RESID 113 (I): C 173.790 173.790 175.191 -1.401 RESID 113 (I): CA 61.380 61.380 60.478 0.902 RESID 113 (I): CB 42.860 42.860 38.379 4.481 RESID 113 (I): H 9.460 9.460 8.329 1.131 RESID 114 (R): N 127.930 127.930 128.510 -0.580 RESID 114 (R): HA 4.810 4.810 4.304 0.506 RESID 114 (R): C 176.060 176.060 175.749 0.311 RESID 114 (R): CA 56.130 56.130 56.433 -0.303 RESID 114 (R): CB 31.110 31.110 30.848 0.262 RESID 114 (R): H 8.880 8.880 8.743 0.137 RESID 115 (G): N 115.780 115.780 113.637 2.143 RESID 115 (G): C 173.490 173.490 173.831 -0.341 RESID 115 (G): CA 44.900 44.900 44.274 0.626 RESID 115 (G): H 8.890 8.890 8.369 0.521 RESID 116 (K): N 128.040 128.040 124.552 3.488 RESID 116 (K): HA 3.600 3.600 4.016 -0.416 RESID 116 (K): C 177.760 177.760 177.912 -0.152 RESID 116 (K): CA 60.420 60.420 59.270 1.150 RESID 116 (K): CB 33.130 33.130 32.688 0.442 RESID 116 (K): H 8.650 8.650 8.645 0.005 RESID 117 (R): N 118.160 118.160 117.999 0.161 RESID 117 (R): HA 4.060 4.060 4.367 -0.307 RESID 117 (R): C 179.040 179.040 179.256 -0.216 RESID 117 (R): CA 58.950 58.950 58.767 0.183 RESID 117 (R): CB 29.320 29.320 29.122 0.198 RESID 117 (R): H 8.630 8.630 8.724 -0.094 RESID 118 (K): N 120.150 120.150 119.664 0.486 RESID 118 (K): HA 3.770 3.770 4.095 -0.325 RESID 118 (K): C 177.890 177.890 178.898 -1.008 RESID 118 (K): CA 59.890 59.890 59.520 0.370 RESID 118 (K): CB 31.440 31.440 32.036 -0.596 RESID 118 (K): H 8.030 8.030 7.948 0.082 RESID 119 (F): N 119.160 119.160 120.807 -1.647 RESID 119 (F): HA 3.990 3.990 4.076 -0.086 RESID 119 (F): C 176.080 176.080 177.246 -1.166 RESID 119 (F): CA 61.560 61.560 61.748 -0.188 RESID 119 (F): CB 38.780 38.780 39.042 -0.262 RESID 119 (F): H 8.400 8.400 8.498 -0.098 RESID 120 (E): N 117.300 117.300 117.788 -0.488 RESID 120 (E): HA 3.410 3.410 3.708 -0.298 RESID 120 (E): C 179.920 179.920 178.761 1.159 RESID 120 (E): CA 59.780 59.780 59.717 0.063 RESID 120 (E): CB 29.140 29.140 29.201 -0.061 RESID 120 (E): H 8.380 8.380 8.960 -0.580 RESID 121 (K): N 119.680 119.680 119.200 0.480 RESID 121 (K): HA 4.110 4.110 4.034 0.076 RESID 121 (K): C 179.630 179.630 179.169 0.461 RESID 121 (K): CA 60.060 60.060 59.133 0.927 RESID 121 (K): CB 32.630 32.630 32.389 0.241 RESID 121 (K): H 7.610 7.610 7.503 0.107 RESID 122 (V): N 121.190 121.190 118.893 2.297 RESID 122 (V): HA 3.710 3.710 3.686 0.024 RESID 122 (V): C 177.170 177.170 177.874 -0.704 RESID 122 (V): CA 66.660 66.660 65.963 0.697 RESID 122 (V): CB 31.620 31.620 30.599 1.021 RESID 122 (V): H 8.360 8.360 7.818 0.542 RESID 123 (K): N 120.870 120.870 120.006 0.864 RESID 123 (K): HA 3.640 3.640 3.689 -0.049 RESID 123 (K): C 177.230 177.230 178.455 -1.225 RESID 123 (K): CA 60.140 60.140 59.557 0.583 RESID 123 (K): CB 32.140 32.140 31.181 0.959 RESID 123 (K): H 8.980 8.980 8.439 0.541 RESID 124 (E): N 118.340 118.340 119.177 -0.837 RESID 124 (E): HA 4.020 4.020 4.069 -0.049 RESID 124 (E): C 177.850 177.850 178.642 -0.792 RESID 124 (E): CA 59.610 59.610 58.884 0.726 RESID 124 (E): CB 29.920 29.920 29.499 0.421 RESID 124 (E): H 7.620 7.620 7.598 0.022 RESID 125 (Y): N 119.830 119.830 120.957 -1.127 RESID 125 (Y): HA 4.160 4.160 4.230 -0.070 RESID 125 (Y): C 176.300 176.300 177.186 -0.886 RESID 125 (Y): CA 59.940 59.940 59.497 0.443 RESID 125 (Y): CB 38.590 38.590 38.399 0.191 RESID 125 (Y): H 7.470 7.470 7.727 -0.257 RESID 126 (K): N 119.020 119.020 119.642 -0.622 RESID 126 (K): HA 3.350 3.350 3.767 -0.417 RESID 126 (K): C 178.540 178.540 178.741 -0.201 RESID 126 (K): CA 60.590 60.590 59.370 1.220 RESID 126 (K): CB 32.820 32.820 31.541 1.279 RESID 126 (K): H 8.430 8.430 8.350 0.080 RESID 127 (E): N 118.370 118.370 120.556 -2.186 RESID 127 (E): HA 3.920 3.920 3.992 -0.072 RESID 127 (E): C 179.970 179.970 178.930 1.040 RESID 127 (E): CA 59.490 59.490 59.328 0.162 RESID 127 (E): CB 28.750 28.750 29.525 -0.775 RESID 127 (E): H 8.830 8.830 8.068 0.762 RESID 128 (A): N 125.230 125.230 122.712 2.518 RESID 128 (A): HA 4.030 4.030 4.119 -0.089 RESID 128 (A): C 179.300 179.300 179.924 -0.624 RESID 128 (A): CA 55.260 55.260 55.136 0.124 RESID 128 (A): CB 17.710 17.710 18.392 -0.682 RESID 128 (A): H 8.320 8.320 7.903 0.417 RESID 129 (L): N 117.660 117.660 119.113 -1.453 RESID 129 (L): HA 3.920 3.920 3.878 0.042 RESID 129 (L): C 181.420 181.420 178.974 2.446 RESID 129 (L): CA 57.740 57.740 57.942 -0.202 RESID 129 (L): CB 40.870 40.870 41.357 -0.487 RESID 129 (L): H 8.020 8.020 8.510 -0.490 RESID 130 (D): N 120.490 120.490 119.174 1.316 RESID 130 (D): HA 3.980 3.980 4.387 -0.407 RESID 130 (D): C 179.040 179.040 178.243 0.797 RESID 130 (D): CA 57.590 57.590 57.362 0.228 RESID 130 (D): CB 39.720 39.720 40.806 -1.086 RESID 130 (D): H 8.670 8.670 8.408 0.262 RESID 131 (L): N 123.210 123.210 120.063 3.147 RESID 131 (L): HA 4.540 4.540 4.254 0.286 RESID 131 (L): C 178.990 178.990 178.765 0.225 RESID 131 (L): CA 58.080 58.080 56.975 1.105 RESID 131 (L): CB 41.520 41.520 41.952 -0.432 RESID 131 (L): H 7.780 7.780 8.002 -0.222 RESID 132 (L): N 119.200 119.200 120.048 -0.848 RESID 132 (L): HA 3.820 3.820 3.927 -0.107 RESID 132 (L): C 178.140 178.140 178.030 0.110 RESID 132 (L): CA 58.130 58.130 58.133 -0.003 RESID 132 (L): CB 42.400 42.400 41.813 0.587 RESID 132 (L): H 7.820 7.820 8.213 -0.393 RESID 133 (D): N 114.800 114.800 115.355 -0.555 RESID 133 (D): HA 4.610 4.610 4.631 -0.021 RESID 133 (D): C 176.460 176.460 175.540 0.920 RESID 133 (D): CA 55.550 55.550 54.726 0.824 RESID 133 (D): CB 41.780 41.780 40.690 1.090 RESID 133 (D): H 7.120 7.120 8.104 -0.984 RESID 134 (Y): N 121.170 121.170 118.766 2.404 RESID 134 (Y): HA 4.290 4.290 4.656 -0.366 RESID 134 (Y): C 176.620 176.620 174.614 2.006 RESID 134 (Y): CA 60.290 60.290 59.510 0.780 RESID 134 (Y): CB 42.990 42.990 41.259 1.731 RESID 134 (Y): H 7.850 7.850 7.674 0.176 RESID 135 (V): N 113.290 113.290 117.538 -4.248 RESID 135 (V): HA 4.000 4.000 3.836 0.164 RESID 135 (V): C 175.310 175.310 175.537 -0.227 RESID 135 (V): CA 62.040 62.040 61.872 0.168 RESID 135 (V): CB 33.060 33.060 32.242 0.818 RESID 135 (V): H 7.730 7.730 7.835 -0.105 RESID 136 (Q): N 122.110 122.110 120.797 1.313 RESID 136 (Q): HA 4.430 4.430 4.309 0.121 RESID 136 (Q): CA 54.780 54.780 54.385 0.395 RESID 136 (Q): CB 28.230 28.230 28.134 0.096 RESID 136 (Q): H 8.560 8.560 8.313 0.247 RESID 137 (P): HA 4.160 4.160 4.170 -0.010 RESID 137 (P): C 178.590 178.590 177.405 1.185 RESID 137 (P): CA 66.080 66.080 65.365 0.715 RESID 137 (P): CB 32.150 32.150 31.788 0.362 RESID 138 (D): N 115.890 115.890 117.934 -2.044 RESID 138 (D): HA 4.350 4.350 4.520 -0.170 RESID 138 (D): C 178.830 178.830 178.427 0.403 RESID 138 (D): CA 56.960 56.960 57.165 -0.205 RESID 138 (D): CB 39.400 39.400 40.445 -1.045 RESID 138 (D): H 8.870 8.870 8.546 0.324 RESID 139 (V): N 123.900 123.900 116.657 7.243 RESID 139 (V): HA 3.890 3.890 3.927 -0.037 RESID 139 (V): C 177.550 177.550 177.153 0.397 RESID 139 (V): CA 65.570 65.570 65.962 -0.392 RESID 139 (V): CB 31.970 31.970 31.014 0.956 RESID 139 (V): H 7.530 7.530 8.104 -0.574 RESID 140 (K): N 118.910 118.910 121.275 -2.365 RESID 140 (K): HA 3.790 3.790 4.081 -0.291 RESID 140 (K): C 179.180 179.180 178.840 0.340 RESID 140 (K): CA 60.380 60.380 59.857 0.523 RESID 140 (K): CB 32.080 32.080 32.088 -0.008 RESID 140 (K): H 7.320 7.320 7.437 -0.117 RESID 141 (K): N 119.300 119.300 120.205 -0.905 RESID 141 (K): HA 3.980 3.980 4.072 -0.092 RESID 141 (K): C 178.440 178.440 178.967 -0.527 RESID 141 (K): CA 59.420 59.420 59.285 0.135 RESID 141 (K): CB 32.480 32.480 32.294 0.186 RESID 141 (K): H 8.130 8.130 7.416 0.714 RESID 142 (A): N 122.910 122.910 121.474 1.436 RESID 142 (A): HA 4.090 4.090 4.164 -0.074 RESID 142 (A): C 180.100 180.100 178.770 1.330 RESID 142 (A): CA 55.000 55.000 54.660 0.340 RESID 142 (A): CB 18.180 18.180 18.257 -0.077 RESID 142 (A): H 7.710 7.710 8.083 -0.373 RESID 143 (C): N 119.360 119.360 116.588 2.772 RESID 143 (C): HA 3.010 3.010 4.162 -1.152 RESID 143 (C): C 177.340 177.340 176.347 0.993 RESID 143 (C): CA 62.130 62.130 62.384 -0.254 RESID 143 (C): CB 26.200 26.200 28.467 -2.267 RESID 143 (C): H 8.080 8.080 8.380 -0.300 RESID 144 (C): N 118.740 118.740 119.635 -0.895 RESID 144 (C): HA 4.270 4.270 4.042 0.228 RESID 144 (C): C 177.900 177.900 176.425 1.475 RESID 144 (C): CA 62.730 62.730 62.459 0.271 RESID 144 (C): CB 26.380 26.380 27.531 -1.151 RESID 144 (C): H 8.030 8.030 8.255 -0.225 RESID 145 (Q): N 119.020 119.020 115.920 3.100 RESID 145 (Q): HA 4.040 4.040 4.414 -0.374 RESID 145 (Q): C 178.480 178.480 176.396 2.084 RESID 145 (Q): CA 58.770 58.770 56.651 2.119 RESID 145 (Q): CB 28.430 28.430 28.390 0.040 RESID 145 (Q): H 8.150 8.150 7.715 0.435 RESID 146 (R): N 118.880 118.880 122.068 -3.188 RESID 146 (R): HA 4.200 4.200 4.377 -0.177 RESID 146 (R): C 177.030 177.030 177.103 -0.073 RESID 146 (R): CA 57.560 57.560 57.181 0.379 RESID 146 (R): CB 29.870 29.870 32.161 -2.291 RESID 146 (R): H 7.870 7.870 8.191 -0.321 RESID 147 (N): N 115.040 115.040 112.775 2.265 RESID 147 (N): HA 4.710 4.710 4.780 -0.070 RESID 147 (N): C 174.370 174.370 174.150 0.220 RESID 147 (N): CA 54.340 54.340 53.030 1.310 RESID 147 (N): CB 40.880 40.880 40.301 0.579 RESID 147 (N): H 7.560 7.560 8.285 -0.725 RESID 148 (Q): N 121.860 121.860 119.691 2.169 RESID 148 (Q): HA 4.360 4.360 4.490 -0.130 RESID 148 (Q): C 174.800 174.800 173.712 1.088 RESID 148 (Q): CA 56.760 56.760 55.185 1.575 RESID 148 (Q): CB 28.820 28.820 31.656 -2.836 RESID 148 (Q): H 7.540 7.540 7.594 -0.054 N HA C CA CB H RESID 105 (G): -0.635 ----- -0.721 0.486 ----- 0.538 RESID 106 (D): -0.731 -0.136 0.520 0.475 -1.103 -0.256 RESID 107 (V): 0.019 -0.283 -1.158 1.067 1.537 -0.025 RESID 108 (V): -3.464 0.339 -0.695 -1.247 1.486 -0.519 RESID 109 (Y): -0.648 -0.419 -0.501 1.467 3.821 0.800 RESID 110 (T): -4.579 0.832 -1.279 -1.225 2.061 -0.121 RESID 111 (L): -2.009 0.326 -1.276 -1.143 3.507 0.585 RESID 112 (N): 0.507 0.762 -0.108 -0.932 1.844 0.164 RESID 113 (I): -1.322 0.070 -1.401 0.902 4.481 1.131 RESID 114 (R): -0.580 0.506 0.311 -0.303 0.262 0.137 RESID 115 (G): 2.143 ----- -0.341 0.626 ----- 0.521 RESID 116 (K): 3.488 -0.416 -0.152 1.150 0.442 0.005 RESID 117 (R): 0.161 -0.307 -0.216 0.183 0.198 -0.094 RESID 118 (K): 0.486 -0.325 -1.008 0.370 -0.596 0.082 RESID 119 (F): -1.647 -0.086 -1.166 -0.188 -0.262 -0.098 RESID 120 (E): -0.488 -0.298 1.159 0.063 -0.061 -0.580 RESID 121 (K): 0.480 0.076 0.461 0.927 0.241 0.107 RESID 122 (V): 2.297 0.024 -0.704 0.697 1.021 0.542 RESID 123 (K): 0.864 -0.049 -1.225 0.583 0.959 0.541 RESID 124 (E): -0.837 -0.049 -0.792 0.726 0.421 0.022 RESID 125 (Y): -1.127 -0.070 -0.886 0.443 0.191 -0.257 RESID 126 (K): -0.622 -0.417 -0.201 1.220 1.279 0.080 RESID 127 (E): -2.186 -0.072 1.040 0.162 -0.775 0.762 RESID 128 (A): 2.518 -0.089 -0.624 0.124 -0.682 0.417 RESID 129 (L): -1.453 0.042 2.446 -0.202 -0.487 -0.490 RESID 130 (D): 1.316 -0.407 0.797 0.228 -1.086 0.262 RESID 131 (L): 3.147 0.286 0.225 1.105 -0.432 -0.222 RESID 132 (L): -0.848 -0.107 0.110 -0.003 0.587 -0.393 RESID 133 (D): -0.555 -0.021 0.920 0.824 1.090 -0.984 RESID 134 (Y): 2.404 -0.366 2.006 0.780 1.731 0.176 RESID 135 (V): -4.248 0.164 -0.227 0.168 0.818 -0.105 RESID 136 (Q): 1.313 0.121 ----- 0.395 0.096 0.247 RESID 137 (P): ----- -0.010 1.185 0.715 0.362 ----- RESID 138 (D): -2.044 -0.170 0.403 -0.205 -1.045 0.324 RESID 139 (V): 7.243 -0.037 0.397 -0.392 0.956 -0.574 RESID 140 (K): -2.365 -0.291 0.340 0.523 -0.008 -0.117 RESID 141 (K): -0.905 -0.092 -0.527 0.135 0.186 0.714 RESID 142 (A): 1.436 -0.074 1.330 0.340 -0.077 -0.373 RESID 143 (C): 2.772 -1.152 0.993 -0.254 -2.267 -0.300 RESID 144 (C): -0.895 0.228 1.475 0.271 -1.151 -0.225 RESID 145 (Q): 3.100 -0.374 2.084 2.119 0.040 0.435 RESID 146 (R): -3.188 -0.177 -0.073 0.379 -2.291 -0.321 RESID 147 (N): 2.265 -0.070 0.220 1.310 0.579 -0.725 RESID 148 (Q): 2.169 -0.130 1.088 1.575 -2.836 -0.054 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 44 Average Difference: 0.015 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 47 Average Difference: 0.041 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 44 Average Difference: -0.135 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 0.812 ppm Count: 45 Average Difference: -0.388 +/- 0.721 ppm DATA CS_STAT_INFO CB RMS: 1.490 ppm Count: 43 Average Difference: -0.363 +/- 1.462 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 44 Average Difference: -0.041 +/- 0.447 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 124.452 -1.572 RESID 104 (D): HA 4.660 4.660 4.732 -0.072 RESID 104 (D): C 177.260 177.260 175.367 1.893 RESID 104 (D): CA 55.220 55.220 54.563 0.657 RESID 104 (D): CB 41.090 41.090 40.980 0.110 RESID 104 (D): H 8.710 8.710 8.610 0.100 RESID 105 (G): N 107.920 107.920 109.202 -1.282 RESID 105 (G): C 174.010 174.010 174.805 -0.795 RESID 105 (G): CA 45.830 45.830 45.605 0.225 RESID 105 (G): H 8.400 8.400 8.562 -0.162 RESID 106 (D): N 119.480 119.480 120.214 -0.734 RESID 106 (D): HA 4.730 4.730 4.745 -0.015 RESID 106 (D): C 175.680 175.680 175.968 -0.288 RESID 106 (D): CA 54.110 54.110 54.089 0.021 RESID 106 (D): CB 41.630 41.630 42.265 -0.635 RESID 106 (D): H 8.150 8.150 8.505 -0.355 RESID 107 (V): N 121.270 121.270 121.447 -0.177 RESID 107 (V): HA 3.830 3.830 3.950 -0.120 RESID 107 (V): C 174.160 174.160 175.074 -0.914 RESID 107 (V): CA 62.560 62.560 61.769 0.791 RESID 107 (V): CB 33.030 33.030 31.124 1.906 RESID 107 (V): H 7.600 7.600 7.529 0.071 RESID 108 (V): N 124.760 124.760 128.779 -4.019 RESID 108 (V): HA 4.240 4.240 3.885 0.355 RESID 108 (V): C 175.140 175.140 175.817 -0.677 RESID 108 (V): CA 61.980 61.980 63.262 -1.282 RESID 108 (V): CB 32.750 32.750 31.095 1.655 RESID 108 (V): H 7.960 7.960 8.351 -0.391 RESID 109 (Y): N 128.530 128.530 129.146 -0.616 RESID 109 (Y): HA 4.290 4.290 4.686 -0.396 RESID 109 (Y): C 175.140 175.140 175.617 -0.477 RESID 109 (Y): CA 57.050 57.050 55.339 1.711 RESID 109 (Y): CB 41.490 41.490 37.681 3.809 RESID 109 (Y): H 9.110 9.110 8.254 0.856 RESID 110 (T): N 116.180 116.180 120.812 -4.632 RESID 110 (T): HA 5.170 5.170 4.318 0.852 RESID 110 (T): C 173.440 173.440 174.826 -1.386 RESID 110 (T): CA 61.780 61.780 63.023 -1.243 RESID 110 (T): CB 71.530 71.530 69.423 2.107 RESID 110 (T): H 8.430 8.430 8.544 -0.114 RESID 111 (L): N 126.460 126.460 128.544 -2.084 RESID 111 (L): HA 4.870 4.870 4.567 0.303 RESID 111 (L): C 174.090 174.090 175.390 -1.300 RESID 111 (L): CA 53.310 53.310 54.221 -0.911 RESID 111 (L): CB 46.980 46.980 43.128 3.852 RESID 111 (L): H 9.030 9.030 8.451 0.579 RESID 112 (N): N 124.480 124.480 123.312 1.168 RESID 112 (N): HA 5.530 5.530 4.750 0.780 RESID 112 (N): C 174.960 174.960 175.110 -0.150 RESID 112 (N): CA 52.450 52.450 53.544 -1.095 RESID 112 (N): CB 40.080 40.080 38.381 1.699 RESID 112 (N): H 8.900 8.900 8.702 0.198 RESID 113 (I): N 123.500 123.500 125.008 -1.508 RESID 113 (I): HA 4.290 4.290 4.233 0.057 RESID 113 (I): C 173.790 173.790 175.239 -1.449 RESID 113 (I): CA 61.380 61.380 60.386 0.994 RESID 113 (I): CB 42.860 42.860 38.522 4.338 RESID 113 (I): H 9.460 9.460 8.389 1.071 RESID 114 (R): N 127.930 127.930 128.251 -0.321 RESID 114 (R): HA 4.810 4.810 4.273 0.537 RESID 114 (R): C 176.060 176.060 175.890 0.170 RESID 114 (R): CA 56.130 56.130 56.525 -0.395 RESID 114 (R): CB 31.110 31.110 30.748 0.362 RESID 114 (R): H 8.880 8.880 8.833 0.047 RESID 115 (G): N 115.780 115.780 112.773 3.007 RESID 115 (G): C 173.490 173.490 174.099 -0.609 RESID 115 (G): CA 44.900 44.900 44.291 0.609 RESID 115 (G): H 8.890 8.890 8.367 0.523 RESID 116 (K): N 128.040 128.040 124.661 3.379 RESID 116 (K): HA 3.600 3.600 3.955 -0.355 RESID 116 (K): C 177.760 177.760 177.857 -0.097 RESID 116 (K): CA 60.420 60.420 59.276 1.144 RESID 116 (K): CB 33.130 33.130 32.669 0.461 RESID 116 (K): H 8.650 8.650 8.666 -0.016 RESID 117 (R): N 118.160 118.160 117.928 0.232 RESID 117 (R): HA 4.060 4.060 4.374 -0.314 RESID 117 (R): C 179.040 179.040 179.206 -0.166 RESID 117 (R): CA 58.950 58.950 58.609 0.341 RESID 117 (R): CB 29.320 29.320 29.105 0.215 RESID 117 (R): H 8.630 8.630 8.690 -0.060 RESID 118 (K): N 120.150 120.150 119.908 0.242 RESID 118 (K): HA 3.770 3.770 4.083 -0.313 RESID 118 (K): C 177.890 177.890 178.897 -1.007 RESID 118 (K): CA 59.890 59.890 59.501 0.389 RESID 118 (K): CB 31.440 31.440 31.996 -0.556 RESID 118 (K): H 8.030 8.030 7.968 0.062 RESID 119 (F): N 119.160 119.160 120.841 -1.681 RESID 119 (F): HA 3.990 3.990 4.073 -0.083 RESID 119 (F): C 176.080 176.080 177.204 -1.124 RESID 119 (F): CA 61.560 61.560 61.835 -0.275 RESID 119 (F): CB 38.780 38.780 39.036 -0.256 RESID 119 (F): H 8.400 8.400 8.672 -0.272 RESID 120 (E): N 117.300 117.300 117.631 -0.331 RESID 120 (E): HA 3.410 3.410 3.819 -0.409 RESID 120 (E): C 179.920 179.920 178.818 1.102 RESID 120 (E): CA 59.780 59.780 59.755 0.025 RESID 120 (E): CB 29.140 29.140 29.261 -0.121 RESID 120 (E): H 8.380 8.380 8.828 -0.448 RESID 121 (K): N 119.680 119.680 119.441 0.239 RESID 121 (K): HA 4.110 4.110 4.081 0.029 RESID 121 (K): C 179.630 179.630 179.024 0.606 RESID 121 (K): CA 60.060 60.060 59.015 1.045 RESID 121 (K): CB 32.630 32.630 32.588 0.042 RESID 121 (K): H 7.610 7.610 7.510 0.100 RESID 122 (V): N 121.190 121.190 119.905 1.285 RESID 122 (V): HA 3.710 3.710 3.562 0.148 RESID 122 (V): C 177.170 177.170 177.817 -0.647 RESID 122 (V): CA 66.660 66.660 66.508 0.152 RESID 122 (V): CB 31.620 31.620 31.185 0.435 RESID 122 (V): H 8.360 8.360 8.012 0.348 RESID 123 (K): N 120.870 120.870 119.158 1.712 RESID 123 (K): HA 3.640 3.640 3.639 0.001 RESID 123 (K): C 177.230 177.230 178.343 -1.113 RESID 123 (K): CA 60.140 60.140 59.322 0.818 RESID 123 (K): CB 32.140 32.140 31.055 1.085 RESID 123 (K): H 8.980 8.980 8.404 0.576 RESID 124 (E): N 118.340 118.340 119.660 -1.320 RESID 124 (E): HA 4.020 4.020 4.032 -0.012 RESID 124 (E): C 177.850 177.850 178.863 -1.013 RESID 124 (E): CA 59.610 59.610 59.197 0.413 RESID 124 (E): CB 29.920 29.920 29.259 0.661 RESID 124 (E): H 7.620 7.620 7.600 0.020 RESID 125 (Y): N 119.830 119.830 120.462 -0.632 RESID 125 (Y): HA 4.160 4.160 4.262 -0.102 RESID 125 (Y): C 176.300 176.300 177.249 -0.949 RESID 125 (Y): CA 59.940 59.940 59.416 0.524 RESID 125 (Y): CB 38.590 38.590 38.504 0.086 RESID 125 (Y): H 7.470 7.470 7.858 -0.388 RESID 126 (K): N 119.020 119.020 119.724 -0.704 RESID 126 (K): HA 3.350 3.350 3.760 -0.410 RESID 126 (K): C 178.540 178.540 178.802 -0.262 RESID 126 (K): CA 60.590 60.590 59.368 1.222 RESID 126 (K): CB 32.820 32.820 31.620 1.200 RESID 126 (K): H 8.430 8.430 8.359 0.071 RESID 127 (E): N 118.370 118.370 120.017 -1.647 RESID 127 (E): HA 3.920 3.920 3.995 -0.075 RESID 127 (E): C 179.970 179.970 178.811 1.159 RESID 127 (E): CA 59.490 59.490 59.695 -0.205 RESID 127 (E): CB 28.750 28.750 29.561 -0.810 RESID 127 (E): H 8.830 8.830 8.207 0.623 RESID 128 (A): N 125.230 125.230 122.460 2.770 RESID 128 (A): HA 4.030 4.030 4.118 -0.088 RESID 128 (A): C 179.300 179.300 180.088 -0.788 RESID 128 (A): CA 55.260 55.260 55.144 0.116 RESID 128 (A): CB 17.710 17.710 18.407 -0.697 RESID 128 (A): H 8.320 8.320 7.869 0.451 RESID 129 (L): N 117.660 117.660 119.272 -1.612 RESID 129 (L): HA 3.920 3.920 3.835 0.085 RESID 129 (L): C 181.420 181.420 178.916 2.504 RESID 129 (L): CA 57.740 57.740 58.001 -0.261 RESID 129 (L): CB 40.870 40.870 41.279 -0.409 RESID 129 (L): H 8.020 8.020 8.569 -0.549 RESID 130 (D): N 120.490 120.490 119.895 0.595 RESID 130 (D): HA 3.980 3.980 4.345 -0.365 RESID 130 (D): C 179.040 179.040 178.406 0.634 RESID 130 (D): CA 57.590 57.590 57.236 0.354 RESID 130 (D): CB 39.720 39.720 40.700 -0.980 RESID 130 (D): H 8.670 8.670 8.237 0.433 RESID 131 (L): N 123.210 123.210 119.902 3.308 RESID 131 (L): HA 4.540 4.540 4.254 0.286 RESID 131 (L): C 178.990 178.990 178.816 0.174 RESID 131 (L): CA 58.080 58.080 56.878 1.202 RESID 131 (L): CB 41.520 41.520 41.943 -0.423 RESID 131 (L): H 7.780 7.780 7.837 -0.057 RESID 132 (L): N 119.200 119.200 119.817 -0.617 RESID 132 (L): HA 3.820 3.820 3.980 -0.160 RESID 132 (L): C 178.140 178.140 177.740 0.400 RESID 132 (L): CA 58.130 58.130 58.038 0.092 RESID 132 (L): CB 42.400 42.400 41.836 0.564 RESID 132 (L): H 7.820 7.820 8.324 -0.504 RESID 133 (D): N 114.800 114.800 115.827 -1.027 RESID 133 (D): HA 4.610 4.610 4.604 0.006 RESID 133 (D): C 176.460 176.460 175.517 0.943 RESID 133 (D): CA 55.550 55.550 54.749 0.800 RESID 133 (D): CB 41.780 41.780 40.400 1.380 RESID 133 (D): H 7.120 7.120 8.225 -1.105 RESID 134 (Y): N 121.170 121.170 118.440 2.730 RESID 134 (Y): HA 4.290 4.290 4.661 -0.371 RESID 134 (Y): C 176.620 176.620 174.463 2.157 RESID 134 (Y): CA 60.290 60.290 59.476 0.814 RESID 134 (Y): CB 42.990 42.990 41.264 1.726 RESID 134 (Y): H 7.850 7.850 7.645 0.205 RESID 135 (V): N 113.290 113.290 117.372 -4.082 RESID 135 (V): HA 4.000 4.000 3.855 0.145 RESID 135 (V): C 175.310 175.310 175.836 -0.526 RESID 135 (V): CA 62.040 62.040 61.847 0.193 RESID 135 (V): CB 33.060 33.060 32.191 0.869 RESID 135 (V): H 7.730 7.730 7.879 -0.149 RESID 136 (Q): N 122.110 122.110 120.198 1.912 RESID 136 (Q): HA 4.430 4.430 4.303 0.127 RESID 136 (Q): CA 54.780 54.780 54.971 -0.192 RESID 136 (Q): CB 28.230 28.230 28.029 0.201 RESID 136 (Q): H 8.560 8.560 8.373 0.187 RESID 137 (P): HA 4.160 4.160 4.263 -0.103 RESID 137 (P): C 178.590 178.590 178.053 0.537 RESID 137 (P): CA 66.080 66.080 65.703 0.377 RESID 137 (P): CB 32.150 32.150 31.915 0.235 RESID 138 (D): N 115.890 115.890 118.160 -2.270 RESID 138 (D): HA 4.350 4.350 4.511 -0.161 RESID 138 (D): C 178.830 178.830 178.335 0.495 RESID 138 (D): CA 56.960 56.960 57.261 -0.301 RESID 138 (D): CB 39.400 39.400 40.163 -0.763 RESID 138 (D): H 8.870 8.870 8.788 0.082 RESID 139 (V): N 123.900 123.900 116.981 6.919 RESID 139 (V): HA 3.890 3.890 3.849 0.041 RESID 139 (V): C 177.550 177.550 177.378 0.172 RESID 139 (V): CA 65.570 65.570 66.466 -0.896 RESID 139 (V): CB 31.970 31.970 31.325 0.645 RESID 139 (V): H 7.530 7.530 7.483 0.047 RESID 140 (K): N 118.910 118.910 121.509 -2.599 RESID 140 (K): HA 3.790 3.790 4.042 -0.252 RESID 140 (K): C 179.180 179.180 178.724 0.456 RESID 140 (K): CA 60.380 60.380 60.232 0.148 RESID 140 (K): CB 32.080 32.080 32.096 -0.015 RESID 140 (K): H 7.320 7.320 7.374 -0.054 RESID 141 (K): N 119.300 119.300 119.685 -0.385 RESID 141 (K): HA 3.980 3.980 4.068 -0.088 RESID 141 (K): C 178.440 178.440 179.187 -0.747 RESID 141 (K): CA 59.420 59.420 59.509 -0.089 RESID 141 (K): CB 32.480 32.480 32.294 0.186 RESID 141 (K): H 8.130 8.130 7.512 0.618 RESID 142 (A): N 122.910 122.910 121.158 1.752 RESID 142 (A): HA 4.090 4.090 4.168 -0.078 RESID 142 (A): C 180.100 180.100 178.785 1.315 RESID 142 (A): CA 55.000 55.000 54.641 0.359 RESID 142 (A): CB 18.180 18.180 18.291 -0.111 RESID 142 (A): H 7.710 7.710 8.295 -0.585 RESID 143 (C): N 119.360 119.360 116.974 2.386 RESID 143 (C): HA 3.010 3.010 4.154 -1.144 RESID 143 (C): C 177.340 177.340 176.632 0.708 RESID 143 (C): CA 62.130 62.130 62.474 -0.343 RESID 143 (C): CB 26.200 26.200 28.504 -2.304 RESID 143 (C): H 8.080 8.080 8.150 -0.070 RESID 144 (C): N 118.740 118.740 118.472 0.268 RESID 144 (C): HA 4.270 4.270 4.155 0.115 RESID 144 (C): C 177.900 177.900 176.555 1.345 RESID 144 (C): CA 62.730 62.730 62.901 -0.171 RESID 144 (C): CB 26.380 26.380 27.130 -0.750 RESID 144 (C): H 8.030 8.030 8.636 -0.606 RESID 145 (Q): N 119.020 119.020 114.314 4.706 RESID 145 (Q): HA 4.040 4.040 4.420 -0.380 RESID 145 (Q): C 178.480 178.480 176.083 2.397 RESID 145 (Q): CA 58.770 58.770 56.304 2.466 RESID 145 (Q): CB 28.430 28.430 28.502 -0.072 RESID 145 (Q): H 8.150 8.150 7.627 0.523 RESID 146 (R): N 118.880 118.880 122.182 -3.302 RESID 146 (R): HA 4.200 4.200 4.401 -0.201 RESID 146 (R): C 177.030 177.030 177.110 -0.080 RESID 146 (R): CA 57.560 57.560 57.195 0.365 RESID 146 (R): CB 29.870 29.870 32.058 -2.188 RESID 146 (R): H 7.870 7.870 8.260 -0.390 RESID 147 (N): N 115.040 115.040 113.987 1.053 RESID 147 (N): HA 4.710 4.710 4.829 -0.119 RESID 147 (N): C 174.370 174.370 174.364 0.006 RESID 147 (N): CA 54.340 54.340 52.976 1.364 RESID 147 (N): CB 40.880 40.880 40.259 0.621 RESID 147 (N): H 7.560 7.560 8.222 -0.662 RESID 148 (Q): N 121.860 121.860 120.159 1.701 RESID 148 (Q): HA 4.360 4.360 4.474 -0.114 RESID 148 (Q): C 174.800 174.800 173.908 0.892 RESID 148 (Q): CA 56.760 56.760 55.303 1.457 RESID 148 (Q): CB 28.820 28.820 31.615 -2.795 RESID 148 (Q): H 7.540 7.540 7.603 -0.063 N HA C CA CB H RESID 105 (G): -1.282 ----- -0.795 0.225 ----- -0.162 RESID 106 (D): -0.734 -0.015 -0.288 0.021 -0.635 -0.355 RESID 107 (V): -0.177 -0.120 -0.914 0.791 1.906 0.071 RESID 108 (V): -4.019 0.355 -0.677 -1.282 1.655 -0.391 RESID 109 (Y): -0.616 -0.396 -0.477 1.711 3.809 0.856 RESID 110 (T): -4.632 0.852 -1.386 -1.243 2.107 -0.114 RESID 111 (L): -2.084 0.303 -1.300 -0.911 3.852 0.579 RESID 112 (N): 1.168 0.780 -0.150 -1.095 1.699 0.198 RESID 113 (I): -1.508 0.057 -1.449 0.994 4.338 1.071 RESID 114 (R): -0.321 0.537 0.170 -0.395 0.362 0.047 RESID 115 (G): 3.007 ----- -0.609 0.609 ----- 0.523 RESID 116 (K): 3.379 -0.355 -0.097 1.144 0.461 -0.016 RESID 117 (R): 0.232 -0.314 -0.166 0.341 0.215 -0.060 RESID 118 (K): 0.242 -0.313 -1.007 0.389 -0.556 0.062 RESID 119 (F): -1.681 -0.083 -1.124 -0.275 -0.256 -0.272 RESID 120 (E): -0.331 -0.409 1.102 0.025 -0.121 -0.448 RESID 121 (K): 0.239 0.029 0.606 1.045 0.042 0.100 RESID 122 (V): 1.285 0.148 -0.647 0.152 0.435 0.348 RESID 123 (K): 1.712 0.001 -1.113 0.818 1.085 0.576 RESID 124 (E): -1.320 -0.012 -1.013 0.413 0.661 0.020 RESID 125 (Y): -0.632 -0.102 -0.949 0.524 0.086 -0.388 RESID 126 (K): -0.704 -0.410 -0.262 1.222 1.200 0.071 RESID 127 (E): -1.647 -0.075 1.159 -0.205 -0.810 0.623 RESID 128 (A): 2.770 -0.088 -0.788 0.116 -0.697 0.451 RESID 129 (L): -1.612 0.085 2.504 -0.261 -0.409 -0.549 RESID 130 (D): 0.595 -0.365 0.634 0.354 -0.980 0.433 RESID 131 (L): 3.308 0.286 0.174 1.202 -0.423 -0.057 RESID 132 (L): -0.617 -0.160 0.400 0.092 0.564 -0.504 RESID 133 (D): -1.027 0.006 0.943 0.800 1.380 -1.105 RESID 134 (Y): 2.730 -0.371 2.157 0.814 1.726 0.205 RESID 135 (V): -4.082 0.145 -0.526 0.193 0.869 -0.149 RESID 136 (Q): 1.912 0.127 ----- -0.192 0.201 0.187 RESID 137 (P): ----- -0.103 0.537 0.377 0.235 ----- RESID 138 (D): -2.270 -0.161 0.495 -0.301 -0.763 0.082 RESID 139 (V): 6.919 0.041 0.172 -0.896 0.645 0.047 RESID 140 (K): -2.599 -0.252 0.456 0.148 -0.015 -0.054 RESID 141 (K): -0.385 -0.088 -0.747 -0.089 0.186 0.618 RESID 142 (A): 1.752 -0.078 1.315 0.359 -0.111 -0.585 RESID 143 (C): 2.386 -1.144 0.708 -0.343 -2.304 -0.070 RESID 144 (C): 0.268 0.115 1.345 -0.171 -0.750 -0.606 RESID 145 (Q): 4.706 -0.380 2.397 2.466 -0.072 0.523 RESID 146 (R): -3.302 -0.201 -0.080 0.365 -2.188 -0.390 RESID 147 (N): 1.053 -0.119 0.006 1.364 0.621 -0.662 RESID 148 (Q): 1.701 -0.114 0.892 1.457 -2.795 -0.063 DATA CS_STAT_INFO N RMS: 2.340 ppm Count: 44 Average Difference: -0.050 +/- 2.366 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 47 Average Difference: 0.037 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 44 Average Difference: -0.080 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 45 Average Difference: -0.301 +/- 0.779 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 43 Average Difference: -0.385 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 44 Average Difference: -0.018 +/- 0.442 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 119.584 3.296 RESID 104 (D): HA 4.660 4.660 4.808 -0.148 RESID 104 (D): C 177.260 177.260 175.199 2.061 RESID 104 (D): CA 55.220 55.220 54.256 0.964 RESID 104 (D): CB 41.090 41.090 42.735 -1.645 RESID 104 (D): H 8.710 8.710 7.862 0.848 RESID 105 (G): N 107.920 107.920 109.319 -1.399 RESID 105 (G): C 174.010 174.010 174.271 -0.261 RESID 105 (G): CA 45.830 45.830 45.797 0.033 RESID 105 (G): H 8.400 8.400 8.660 -0.260 RESID 106 (D): N 119.480 119.480 120.103 -0.623 RESID 106 (D): HA 4.730 4.730 4.797 -0.067 RESID 106 (D): C 175.680 175.680 175.404 0.276 RESID 106 (D): CA 54.110 54.110 53.625 0.485 RESID 106 (D): CB 41.630 41.630 41.614 0.016 RESID 106 (D): H 8.150 8.150 8.470 -0.320 RESID 107 (V): N 121.270 121.270 120.953 0.317 RESID 107 (V): HA 3.830 3.830 3.957 -0.127 RESID 107 (V): C 174.160 174.160 175.177 -1.017 RESID 107 (V): CA 62.560 62.560 61.748 0.812 RESID 107 (V): CB 33.030 33.030 31.115 1.915 RESID 107 (V): H 7.600 7.600 7.490 0.110 RESID 108 (V): N 124.760 124.760 128.289 -3.529 RESID 108 (V): HA 4.240 4.240 3.877 0.363 RESID 108 (V): C 175.140 175.140 175.575 -0.435 RESID 108 (V): CA 61.980 61.980 63.226 -1.246 RESID 108 (V): CB 32.750 32.750 31.002 1.748 RESID 108 (V): H 7.960 7.960 8.285 -0.325 RESID 109 (Y): N 128.530 128.530 128.883 -0.353 RESID 109 (Y): HA 4.290 4.290 4.702 -0.412 RESID 109 (Y): C 175.140 175.140 175.606 -0.466 RESID 109 (Y): CA 57.050 57.050 55.292 1.758 RESID 109 (Y): CB 41.490 41.490 37.770 3.720 RESID 109 (Y): H 9.110 9.110 8.273 0.837 RESID 110 (T): N 116.180 116.180 120.864 -4.684 RESID 110 (T): HA 5.170 5.170 4.339 0.831 RESID 110 (T): C 173.440 173.440 174.698 -1.258 RESID 110 (T): CA 61.780 61.780 62.958 -1.177 RESID 110 (T): CB 71.530 71.530 69.438 2.092 RESID 110 (T): H 8.430 8.430 8.547 -0.117 RESID 111 (L): N 126.460 126.460 128.099 -1.639 RESID 111 (L): HA 4.870 4.870 4.575 0.295 RESID 111 (L): C 174.090 174.090 175.394 -1.304 RESID 111 (L): CA 53.310 53.310 54.365 -1.055 RESID 111 (L): CB 46.980 46.980 43.214 3.766 RESID 111 (L): H 9.030 9.030 8.475 0.555 RESID 112 (N): N 124.480 124.480 124.034 0.446 RESID 112 (N): HA 5.530 5.530 4.769 0.761 RESID 112 (N): C 174.960 174.960 175.045 -0.085 RESID 112 (N): CA 52.450 52.450 53.663 -1.213 RESID 112 (N): CB 40.080 40.080 38.401 1.679 RESID 112 (N): H 8.900 8.900 8.728 0.172 RESID 113 (I): N 123.500 123.500 124.934 -1.434 RESID 113 (I): HA 4.290 4.290 4.208 0.082 RESID 113 (I): C 173.790 173.790 175.232 -1.442 RESID 113 (I): CA 61.380 61.380 60.526 0.854 RESID 113 (I): CB 42.860 42.860 38.246 4.614 RESID 113 (I): H 9.460 9.460 8.336 1.124 RESID 114 (R): N 127.930 127.930 128.718 -0.788 RESID 114 (R): HA 4.810 4.810 4.297 0.513 RESID 114 (R): C 176.060 176.060 175.747 0.313 RESID 114 (R): CA 56.130 56.130 56.509 -0.379 RESID 114 (R): CB 31.110 31.110 30.870 0.239 RESID 114 (R): H 8.880 8.880 8.668 0.213 RESID 115 (G): N 115.780 115.780 113.276 2.504 RESID 115 (G): C 173.490 173.490 173.820 -0.330 RESID 115 (G): CA 44.900 44.900 44.265 0.635 RESID 115 (G): H 8.890 8.890 8.326 0.564 RESID 116 (K): N 128.040 128.040 124.125 3.915 RESID 116 (K): HA 3.600 3.600 4.048 -0.448 RESID 116 (K): C 177.760 177.760 177.948 -0.188 RESID 116 (K): CA 60.420 60.420 59.108 1.312 RESID 116 (K): CB 33.130 33.130 32.715 0.415 RESID 116 (K): H 8.650 8.650 8.622 0.028 RESID 117 (R): N 118.160 118.160 118.144 0.016 RESID 117 (R): HA 4.060 4.060 4.342 -0.282 RESID 117 (R): C 179.040 179.040 179.207 -0.167 RESID 117 (R): CA 58.950 58.950 58.659 0.291 RESID 117 (R): CB 29.320 29.320 29.146 0.174 RESID 117 (R): H 8.630 8.630 8.697 -0.067 RESID 118 (K): N 120.150 120.150 119.941 0.209 RESID 118 (K): HA 3.770 3.770 4.090 -0.320 RESID 118 (K): C 177.890 177.890 178.785 -0.895 RESID 118 (K): CA 59.890 59.890 59.569 0.321 RESID 118 (K): CB 31.440 31.440 32.010 -0.570 RESID 118 (K): H 8.030 8.030 8.001 0.029 RESID 119 (F): N 119.160 119.160 120.030 -0.870 RESID 119 (F): HA 3.990 3.990 4.095 -0.105 RESID 119 (F): C 176.080 176.080 177.294 -1.214 RESID 119 (F): CA 61.560 61.560 61.449 0.111 RESID 119 (F): CB 38.780 38.780 39.172 -0.392 RESID 119 (F): H 8.400 8.400 8.362 0.038 RESID 120 (E): N 117.300 117.300 117.699 -0.399 RESID 120 (E): HA 3.410 3.410 3.770 -0.360 RESID 120 (E): C 179.920 179.920 178.846 1.074 RESID 120 (E): CA 59.780 59.780 59.672 0.108 RESID 120 (E): CB 29.140 29.140 29.206 -0.066 RESID 120 (E): H 8.380 8.380 8.861 -0.481 RESID 121 (K): N 119.680 119.680 119.306 0.374 RESID 121 (K): HA 4.110 4.110 4.043 0.067 RESID 121 (K): C 179.630 179.630 179.036 0.594 RESID 121 (K): CA 60.060 60.060 59.062 0.998 RESID 121 (K): CB 32.630 32.630 32.455 0.175 RESID 121 (K): H 7.610 7.610 7.484 0.126 RESID 122 (V): N 121.190 121.190 119.717 1.473 RESID 122 (V): HA 3.710 3.710 3.584 0.126 RESID 122 (V): C 177.170 177.170 177.857 -0.687 RESID 122 (V): CA 66.660 66.660 66.713 -0.053 RESID 122 (V): CB 31.620 31.620 31.057 0.563 RESID 122 (V): H 8.360 8.360 7.860 0.500 RESID 123 (K): N 120.870 120.870 119.278 1.592 RESID 123 (K): HA 3.640 3.640 3.666 -0.026 RESID 123 (K): C 177.230 177.230 178.547 -1.317 RESID 123 (K): CA 60.140 60.140 59.242 0.898 RESID 123 (K): CB 32.140 32.140 31.125 1.015 RESID 123 (K): H 8.980 8.980 8.348 0.632 RESID 124 (E): N 118.340 118.340 118.902 -0.562 RESID 124 (E): HA 4.020 4.020 4.033 -0.013 RESID 124 (E): C 177.850 177.850 178.785 -0.935 RESID 124 (E): CA 59.610 59.610 59.250 0.360 RESID 124 (E): CB 29.920 29.920 29.177 0.743 RESID 124 (E): H 7.620 7.620 7.722 -0.102 RESID 125 (Y): N 119.830 119.830 119.990 -0.160 RESID 125 (Y): HA 4.160 4.160 4.277 -0.117 RESID 125 (Y): C 176.300 176.300 177.271 -0.971 RESID 125 (Y): CA 59.940 59.940 59.476 0.464 RESID 125 (Y): CB 38.590 38.590 38.382 0.208 RESID 125 (Y): H 7.470 7.470 7.493 -0.023 RESID 126 (K): N 119.020 119.020 119.730 -0.710 RESID 126 (K): HA 3.350 3.350 3.766 -0.416 RESID 126 (K): C 178.540 178.540 178.719 -0.179 RESID 126 (K): CA 60.590 60.590 59.329 1.261 RESID 126 (K): CB 32.820 32.820 31.598 1.222 RESID 126 (K): H 8.430 8.430 8.263 0.167 RESID 127 (E): N 118.370 118.370 120.166 -1.796 RESID 127 (E): HA 3.920 3.920 3.970 -0.050 RESID 127 (E): C 179.970 179.970 178.678 1.292 RESID 127 (E): CA 59.490 59.490 59.794 -0.304 RESID 127 (E): CB 28.750 28.750 29.609 -0.859 RESID 127 (E): H 8.830 8.830 8.317 0.513 RESID 128 (A): N 125.230 125.230 122.267 2.963 RESID 128 (A): HA 4.030 4.030 4.128 -0.098 RESID 128 (A): C 179.300 179.300 180.058 -0.758 RESID 128 (A): CA 55.260 55.260 55.109 0.151 RESID 128 (A): CB 17.710 17.710 18.410 -0.700 RESID 128 (A): H 8.320 8.320 7.636 0.684 RESID 129 (L): N 117.660 117.660 119.185 -1.525 RESID 129 (L): HA 3.920 3.920 3.824 0.096 RESID 129 (L): C 181.420 181.420 179.107 2.313 RESID 129 (L): CA 57.740 57.740 57.870 -0.130 RESID 129 (L): CB 40.870 40.870 41.341 -0.471 RESID 129 (L): H 8.020 8.020 8.446 -0.426 RESID 130 (D): N 120.490 120.490 118.779 1.711 RESID 130 (D): HA 3.980 3.980 4.401 -0.421 RESID 130 (D): C 179.040 179.040 178.188 0.852 RESID 130 (D): CA 57.590 57.590 57.216 0.374 RESID 130 (D): CB 39.720 39.720 40.815 -1.095 RESID 130 (D): H 8.670 8.670 8.283 0.387 RESID 131 (L): N 123.210 123.210 119.991 3.219 RESID 131 (L): HA 4.540 4.540 4.260 0.280 RESID 131 (L): C 178.990 178.990 178.815 0.175 RESID 131 (L): CA 58.080 58.080 56.951 1.129 RESID 131 (L): CB 41.520 41.520 41.935 -0.415 RESID 131 (L): H 7.780 7.780 7.705 0.075 RESID 132 (L): N 119.200 119.200 118.801 0.399 RESID 132 (L): HA 3.820 3.820 4.011 -0.191 RESID 132 (L): C 178.140 178.140 178.540 -0.400 RESID 132 (L): CA 58.130 58.130 58.026 0.104 RESID 132 (L): CB 42.400 42.400 41.760 0.640 RESID 132 (L): H 7.820 7.820 8.185 -0.365 RESID 133 (D): N 114.800 114.800 115.083 -0.283 RESID 133 (D): HA 4.610 4.610 4.643 -0.033 RESID 133 (D): C 176.460 176.460 176.157 0.303 RESID 133 (D): CA 55.550 55.550 54.901 0.649 RESID 133 (D): CB 41.780 41.780 41.213 0.567 RESID 133 (D): H 7.120 7.120 7.760 -0.640 RESID 134 (Y): N 121.170 121.170 119.562 1.608 RESID 134 (Y): HA 4.290 4.290 4.637 -0.347 RESID 134 (Y): C 176.620 176.620 175.426 1.194 RESID 134 (Y): CA 60.290 60.290 59.658 0.632 RESID 134 (Y): CB 42.990 42.990 41.128 1.862 RESID 134 (Y): H 7.850 7.850 7.780 0.070 RESID 135 (V): N 113.290 113.290 117.044 -3.754 RESID 135 (V): HA 4.000 4.000 3.857 0.143 RESID 135 (V): C 175.310 175.310 175.707 -0.397 RESID 135 (V): CA 62.040 62.040 61.655 0.385 RESID 135 (V): CB 33.060 33.060 32.221 0.839 RESID 135 (V): H 7.730 7.730 7.752 -0.022 RESID 136 (Q): N 122.110 122.110 120.769 1.341 RESID 136 (Q): HA 4.430 4.430 4.303 0.127 RESID 136 (Q): CA 54.780 54.780 54.712 0.067 RESID 136 (Q): CB 28.230 28.230 27.960 0.270 RESID 136 (Q): H 8.560 8.560 8.376 0.184 RESID 137 (P): HA 4.160 4.160 4.268 -0.108 RESID 137 (P): C 178.590 178.590 177.662 0.928 RESID 137 (P): CA 66.080 66.080 65.454 0.626 RESID 137 (P): CB 32.150 32.150 31.896 0.254 RESID 138 (D): N 115.890 115.890 117.700 -1.810 RESID 138 (D): HA 4.350 4.350 4.516 -0.166 RESID 138 (D): C 178.830 178.830 178.027 0.803 RESID 138 (D): CA 56.960 56.960 58.064 -1.104 RESID 138 (D): CB 39.400 39.400 40.386 -0.986 RESID 138 (D): H 8.870 8.870 8.576 0.294 RESID 139 (V): N 123.900 123.900 117.568 6.332 RESID 139 (V): HA 3.890 3.890 3.870 0.020 RESID 139 (V): C 177.550 177.550 177.277 0.273 RESID 139 (V): CA 65.570 65.570 65.991 -0.421 RESID 139 (V): CB 31.970 31.970 31.127 0.843 RESID 139 (V): H 7.530 7.530 7.592 -0.062 RESID 140 (K): N 118.910 118.910 121.465 -2.555 RESID 140 (K): HA 3.790 3.790 4.044 -0.254 RESID 140 (K): C 179.180 179.180 178.828 0.352 RESID 140 (K): CA 60.380 60.380 60.055 0.325 RESID 140 (K): CB 32.080 32.080 32.094 -0.014 RESID 140 (K): H 7.320 7.320 7.426 -0.106 RESID 141 (K): N 119.300 119.300 119.887 -0.587 RESID 141 (K): HA 3.980 3.980 4.002 -0.022 RESID 141 (K): C 178.440 178.440 178.995 -0.555 RESID 141 (K): CA 59.420 59.420 59.755 -0.335 RESID 141 (K): CB 32.480 32.480 32.210 0.270 RESID 141 (K): H 8.130 8.130 7.608 0.522 RESID 142 (A): N 122.910 122.910 121.042 1.868 RESID 142 (A): HA 4.090 4.090 4.384 -0.294 RESID 142 (A): C 180.100 180.100 178.382 1.718 RESID 142 (A): CA 55.000 55.000 54.341 0.659 RESID 142 (A): CB 18.180 18.180 18.380 -0.200 RESID 142 (A): H 7.710 7.710 8.373 -0.663 RESID 143 (C): N 119.360 119.360 116.762 2.598 RESID 143 (C): HA 3.010 3.010 4.261 -1.251 RESID 143 (C): C 177.340 177.340 176.374 0.966 RESID 143 (C): CA 62.130 62.130 61.212 0.917 RESID 143 (C): CB 26.200 26.200 28.392 -2.192 RESID 143 (C): H 8.080 8.080 8.046 0.034 RESID 144 (C): N 118.740 118.740 119.551 -0.811 RESID 144 (C): HA 4.270 4.270 3.981 0.289 RESID 144 (C): C 177.900 177.900 175.481 2.419 RESID 144 (C): CA 62.730 62.730 62.980 -0.250 RESID 144 (C): CB 26.380 26.380 28.179 -1.799 RESID 144 (C): H 8.030 8.030 8.513 -0.483 RESID 145 (Q): N 119.020 119.020 115.110 3.910 RESID 145 (Q): HA 4.040 4.040 4.352 -0.312 RESID 145 (Q): C 178.480 178.480 176.562 1.918 RESID 145 (Q): CA 58.770 58.770 56.340 2.429 RESID 145 (Q): CB 28.430 28.430 28.578 -0.148 RESID 145 (Q): H 8.150 8.150 7.504 0.646 RESID 146 (R): N 118.880 118.880 122.331 -3.451 RESID 146 (R): HA 4.200 4.200 4.275 -0.075 RESID 146 (R): C 177.030 177.030 177.370 -0.340 RESID 146 (R): CA 57.560 57.560 57.738 -0.178 RESID 146 (R): CB 29.870 29.870 31.758 -1.888 RESID 146 (R): H 7.870 7.870 8.067 -0.197 RESID 147 (N): N 115.040 115.040 112.735 2.305 RESID 147 (N): HA 4.710 4.710 4.715 -0.005 RESID 147 (N): C 174.370 174.370 174.314 0.056 RESID 147 (N): CA 54.340 54.340 53.203 1.137 RESID 147 (N): CB 40.880 40.880 40.081 0.799 RESID 147 (N): H 7.560 7.560 8.246 -0.686 RESID 148 (Q): N 121.860 121.860 120.922 0.938 RESID 148 (Q): HA 4.360 4.360 4.323 0.037 RESID 148 (Q): C 174.800 174.800 174.152 0.648 RESID 148 (Q): CA 56.760 56.760 56.162 0.598 RESID 148 (Q): CB 28.820 28.820 30.325 -1.504 RESID 148 (Q): H 7.540 7.540 7.684 -0.144 N HA C CA CB H RESID 105 (G): -1.399 ----- -0.261 0.033 ----- -0.260 RESID 106 (D): -0.623 -0.067 0.276 0.485 0.016 -0.320 RESID 107 (V): 0.317 -0.127 -1.017 0.812 1.915 0.110 RESID 108 (V): -3.529 0.363 -0.435 -1.246 1.748 -0.325 RESID 109 (Y): -0.353 -0.412 -0.466 1.758 3.720 0.837 RESID 110 (T): -4.684 0.831 -1.258 -1.177 2.092 -0.117 RESID 111 (L): -1.639 0.295 -1.304 -1.055 3.766 0.555 RESID 112 (N): 0.446 0.761 -0.085 -1.213 1.679 0.172 RESID 113 (I): -1.434 0.082 -1.442 0.854 4.614 1.124 RESID 114 (R): -0.788 0.513 0.313 -0.379 0.239 0.213 RESID 115 (G): 2.504 ----- -0.330 0.635 ----- 0.564 RESID 116 (K): 3.915 -0.448 -0.188 1.312 0.415 0.028 RESID 117 (R): 0.016 -0.282 -0.167 0.291 0.174 -0.067 RESID 118 (K): 0.209 -0.320 -0.895 0.321 -0.570 0.029 RESID 119 (F): -0.870 -0.105 -1.214 0.111 -0.392 0.038 RESID 120 (E): -0.399 -0.360 1.074 0.108 -0.066 -0.481 RESID 121 (K): 0.374 0.067 0.594 0.998 0.175 0.126 RESID 122 (V): 1.473 0.126 -0.687 -0.053 0.563 0.500 RESID 123 (K): 1.592 -0.026 -1.317 0.898 1.015 0.632 RESID 124 (E): -0.562 -0.013 -0.935 0.360 0.743 -0.102 RESID 125 (Y): -0.160 -0.117 -0.971 0.464 0.208 -0.023 RESID 126 (K): -0.710 -0.416 -0.179 1.261 1.222 0.167 RESID 127 (E): -1.796 -0.050 1.292 -0.304 -0.859 0.513 RESID 128 (A): 2.963 -0.098 -0.758 0.151 -0.700 0.684 RESID 129 (L): -1.525 0.096 2.313 -0.130 -0.471 -0.426 RESID 130 (D): 1.711 -0.421 0.852 0.374 -1.095 0.387 RESID 131 (L): 3.219 0.280 0.175 1.129 -0.415 0.075 RESID 132 (L): 0.399 -0.191 -0.400 0.104 0.640 -0.365 RESID 133 (D): -0.283 -0.033 0.303 0.649 0.567 -0.640 RESID 134 (Y): 1.608 -0.347 1.194 0.632 1.862 0.070 RESID 135 (V): -3.754 0.143 -0.397 0.385 0.839 -0.022 RESID 136 (Q): 1.341 0.127 ----- 0.067 0.270 0.184 RESID 137 (P): ----- -0.108 0.928 0.626 0.254 ----- RESID 138 (D): -1.810 -0.166 0.803 -1.104 -0.986 0.294 RESID 139 (V): 6.332 0.020 0.273 -0.421 0.843 -0.062 RESID 140 (K): -2.555 -0.254 0.352 0.325 -0.014 -0.106 RESID 141 (K): -0.587 -0.022 -0.555 -0.335 0.270 0.522 RESID 142 (A): 1.868 -0.294 1.718 0.659 -0.200 -0.663 RESID 143 (C): 2.598 -1.251 0.966 0.917 -2.192 0.034 RESID 144 (C): -0.811 0.289 2.419 -0.250 -1.799 -0.483 RESID 145 (Q): 3.910 -0.312 1.918 2.429 -0.148 0.646 RESID 146 (R): -3.451 -0.075 -0.340 -0.178 -1.888 -0.197 RESID 147 (N): 2.305 -0.005 0.056 1.137 0.799 -0.686 RESID 148 (Q): 0.938 0.037 0.648 0.598 -1.504 -0.144 DATA CS_STAT_INFO N RMS: 2.249 ppm Count: 44 Average Difference: -0.218 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 47 Average Difference: 0.023 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 44 Average Difference: -0.112 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 0.828 ppm Count: 45 Average Difference: -0.311 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 1.481 ppm Count: 43 Average Difference: -0.365 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 44 Average Difference: -0.088 +/- 0.430 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 125.623 -2.743 RESID 104 (D): HA 4.660 4.660 4.672 -0.012 RESID 104 (D): C 177.260 177.260 175.323 1.937 RESID 104 (D): CA 55.220 55.220 54.265 0.955 RESID 104 (D): CB 41.090 41.090 40.287 0.803 RESID 104 (D): H 8.710 8.710 8.506 0.204 RESID 105 (G): N 107.920 107.920 108.303 -0.383 RESID 105 (G): C 174.010 174.010 174.858 -0.848 RESID 105 (G): CA 45.830 45.830 45.438 0.392 RESID 105 (G): H 8.400 8.400 7.987 0.413 RESID 106 (D): N 119.480 119.480 120.245 -0.765 RESID 106 (D): HA 4.730 4.730 4.833 -0.103 RESID 106 (D): C 175.680 175.680 175.298 0.382 RESID 106 (D): CA 54.110 54.110 53.642 0.468 RESID 106 (D): CB 41.630 41.630 42.592 -0.962 RESID 106 (D): H 8.150 8.150 8.460 -0.310 RESID 107 (V): N 121.270 121.270 121.357 -0.087 RESID 107 (V): HA 3.830 3.830 3.978 -0.148 RESID 107 (V): C 174.160 174.160 175.303 -1.143 RESID 107 (V): CA 62.560 62.560 61.746 0.814 RESID 107 (V): CB 33.030 33.030 31.066 1.964 RESID 107 (V): H 7.600 7.600 7.581 0.019 RESID 108 (V): N 124.760 124.760 128.431 -3.671 RESID 108 (V): HA 4.240 4.240 3.912 0.328 RESID 108 (V): C 175.140 175.140 175.568 -0.428 RESID 108 (V): CA 61.980 61.980 63.168 -1.188 RESID 108 (V): CB 32.750 32.750 31.056 1.694 RESID 108 (V): H 7.960 7.960 8.466 -0.506 RESID 109 (Y): N 128.530 128.530 128.904 -0.374 RESID 109 (Y): HA 4.290 4.290 4.699 -0.409 RESID 109 (Y): C 175.140 175.140 175.574 -0.434 RESID 109 (Y): CA 57.050 57.050 55.361 1.689 RESID 109 (Y): CB 41.490 41.490 37.668 3.822 RESID 109 (Y): H 9.110 9.110 8.323 0.787 RESID 110 (T): N 116.180 116.180 120.778 -4.598 RESID 110 (T): HA 5.170 5.170 4.318 0.852 RESID 110 (T): C 173.440 173.440 174.769 -1.329 RESID 110 (T): CA 61.780 61.780 63.044 -1.264 RESID 110 (T): CB 71.530 71.530 69.430 2.100 RESID 110 (T): H 8.430 8.430 8.537 -0.107 RESID 111 (L): N 126.460 126.460 129.111 -2.651 RESID 111 (L): HA 4.870 4.870 4.602 0.268 RESID 111 (L): C 174.090 174.090 175.391 -1.301 RESID 111 (L): CA 53.310 53.310 54.528 -1.218 RESID 111 (L): CB 46.980 46.980 43.500 3.480 RESID 111 (L): H 9.030 9.030 8.436 0.594 RESID 112 (N): N 124.480 124.480 124.004 0.476 RESID 112 (N): HA 5.530 5.530 4.767 0.763 RESID 112 (N): C 174.960 174.960 175.042 -0.082 RESID 112 (N): CA 52.450 52.450 53.850 -1.400 RESID 112 (N): CB 40.080 40.080 38.520 1.560 RESID 112 (N): H 8.900 8.900 8.685 0.215 RESID 113 (I): N 123.500 123.500 124.782 -1.282 RESID 113 (I): HA 4.290 4.290 4.224 0.066 RESID 113 (I): C 173.790 173.790 175.361 -1.571 RESID 113 (I): CA 61.380 61.380 60.498 0.882 RESID 113 (I): CB 42.860 42.860 38.621 4.239 RESID 113 (I): H 9.460 9.460 8.382 1.078 RESID 114 (R): N 127.930 127.930 128.483 -0.553 RESID 114 (R): HA 4.810 4.810 4.355 0.455 RESID 114 (R): C 176.060 176.060 175.695 0.365 RESID 114 (R): CA 56.130 56.130 56.269 -0.139 RESID 114 (R): CB 31.110 31.110 30.925 0.185 RESID 114 (R): H 8.880 8.880 8.838 0.042 RESID 115 (G): N 115.780 115.780 113.504 2.276 RESID 115 (G): C 173.490 173.490 173.900 -0.410 RESID 115 (G): CA 44.900 44.900 44.282 0.618 RESID 115 (G): H 8.890 8.890 8.400 0.490 RESID 116 (K): N 128.040 128.040 124.531 3.509 RESID 116 (K): HA 3.600 3.600 3.989 -0.389 RESID 116 (K): C 177.760 177.760 177.920 -0.160 RESID 116 (K): CA 60.420 60.420 59.249 1.171 RESID 116 (K): CB 33.130 33.130 32.701 0.429 RESID 116 (K): H 8.650 8.650 8.638 0.012 RESID 117 (R): N 118.160 118.160 118.083 0.077 RESID 117 (R): HA 4.060 4.060 4.354 -0.294 RESID 117 (R): C 179.040 179.040 179.203 -0.163 RESID 117 (R): CA 58.950 58.950 58.713 0.237 RESID 117 (R): CB 29.320 29.320 29.147 0.173 RESID 117 (R): H 8.630 8.630 8.702 -0.072 RESID 118 (K): N 120.150 120.150 119.942 0.208 RESID 118 (K): HA 3.770 3.770 4.088 -0.318 RESID 118 (K): C 177.890 177.890 178.833 -0.943 RESID 118 (K): CA 59.890 59.890 59.571 0.319 RESID 118 (K): CB 31.440 31.440 32.000 -0.560 RESID 118 (K): H 8.030 8.030 7.963 0.067 RESID 119 (F): N 119.160 119.160 120.822 -1.662 RESID 119 (F): HA 3.990 3.990 4.067 -0.077 RESID 119 (F): C 176.080 176.080 177.196 -1.116 RESID 119 (F): CA 61.560 61.560 61.827 -0.267 RESID 119 (F): CB 38.780 38.780 39.035 -0.255 RESID 119 (F): H 8.400 8.400 8.533 -0.133 RESID 120 (E): N 117.300 117.300 117.529 -0.229 RESID 120 (E): HA 3.410 3.410 3.766 -0.356 RESID 120 (E): C 179.920 179.920 178.856 1.064 RESID 120 (E): CA 59.780 59.780 59.624 0.156 RESID 120 (E): CB 29.140 29.140 29.228 -0.088 RESID 120 (E): H 8.380 8.380 8.836 -0.456 RESID 121 (K): N 119.680 119.680 119.576 0.104 RESID 121 (K): HA 4.110 4.110 4.062 0.048 RESID 121 (K): C 179.630 179.630 179.074 0.556 RESID 121 (K): CA 60.060 60.060 58.993 1.067 RESID 121 (K): CB 32.630 32.630 32.543 0.087 RESID 121 (K): H 7.610 7.610 7.524 0.086 RESID 122 (V): N 121.190 121.190 119.851 1.339 RESID 122 (V): HA 3.710 3.710 3.569 0.141 RESID 122 (V): C 177.170 177.170 177.851 -0.681 RESID 122 (V): CA 66.660 66.660 66.459 0.201 RESID 122 (V): CB 31.620 31.620 31.244 0.376 RESID 122 (V): H 8.360 8.360 7.967 0.393 RESID 123 (K): N 120.870 120.870 119.132 1.738 RESID 123 (K): HA 3.640 3.640 3.667 -0.027 RESID 123 (K): C 177.230 177.230 178.326 -1.096 RESID 123 (K): CA 60.140 60.140 59.362 0.778 RESID 123 (K): CB 32.140 32.140 31.095 1.045 RESID 123 (K): H 8.980 8.980 8.432 0.548 RESID 124 (E): N 118.340 118.340 118.832 -0.492 RESID 124 (E): HA 4.020 4.020 4.034 -0.014 RESID 124 (E): C 177.850 177.850 178.829 -0.979 RESID 124 (E): CA 59.610 59.610 59.391 0.219 RESID 124 (E): CB 29.920 29.920 29.288 0.632 RESID 124 (E): H 7.620 7.620 7.751 -0.131 RESID 125 (Y): N 119.830 119.830 119.953 -0.123 RESID 125 (Y): HA 4.160 4.160 4.315 -0.155 RESID 125 (Y): C 176.300 176.300 177.201 -0.901 RESID 125 (Y): CA 59.940 59.940 59.494 0.446 RESID 125 (Y): CB 38.590 38.590 38.471 0.118 RESID 125 (Y): H 7.470 7.470 7.502 -0.032 RESID 126 (K): N 119.020 119.020 119.928 -0.908 RESID 126 (K): HA 3.350 3.350 3.763 -0.413 RESID 126 (K): C 178.540 178.540 178.779 -0.239 RESID 126 (K): CA 60.590 60.590 59.410 1.180 RESID 126 (K): CB 32.820 32.820 31.626 1.194 RESID 126 (K): H 8.430 8.430 8.432 -0.002 RESID 127 (E): N 118.370 118.370 119.969 -1.599 RESID 127 (E): HA 3.920 3.920 4.001 -0.081 RESID 127 (E): C 179.970 179.970 178.837 1.133 RESID 127 (E): CA 59.490 59.490 59.788 -0.298 RESID 127 (E): CB 28.750 28.750 29.608 -0.858 RESID 127 (E): H 8.830 8.830 8.372 0.458 RESID 128 (A): N 125.230 125.230 122.641 2.589 RESID 128 (A): HA 4.030 4.030 4.123 -0.093 RESID 128 (A): C 179.300 179.300 180.013 -0.713 RESID 128 (A): CA 55.260 55.260 55.108 0.152 RESID 128 (A): CB 17.710 17.710 18.371 -0.661 RESID 128 (A): H 8.320 8.320 7.735 0.585 RESID 129 (L): N 117.660 117.660 119.022 -1.362 RESID 129 (L): HA 3.920 3.920 3.838 0.082 RESID 129 (L): C 181.420 181.420 178.972 2.448 RESID 129 (L): CA 57.740 57.740 58.123 -0.383 RESID 129 (L): CB 40.870 40.870 41.361 -0.491 RESID 129 (L): H 8.020 8.020 8.440 -0.420 RESID 130 (D): N 120.490 120.490 118.956 1.534 RESID 130 (D): HA 3.980 3.980 4.383 -0.403 RESID 130 (D): C 179.040 179.040 178.190 0.850 RESID 130 (D): CA 57.590 57.590 57.354 0.236 RESID 130 (D): CB 39.720 39.720 40.791 -1.071 RESID 130 (D): H 8.670 8.670 8.407 0.263 RESID 131 (L): N 123.210 123.210 119.729 3.481 RESID 131 (L): HA 4.540 4.540 4.315 0.225 RESID 131 (L): C 178.990 178.990 178.784 0.206 RESID 131 (L): CA 58.080 58.080 56.702 1.378 RESID 131 (L): CB 41.520 41.520 42.000 -0.480 RESID 131 (L): H 7.780 7.780 7.826 -0.046 RESID 132 (L): N 119.200 119.200 119.835 -0.635 RESID 132 (L): HA 3.820 3.820 3.985 -0.165 RESID 132 (L): C 178.140 178.140 177.675 0.465 RESID 132 (L): CA 58.130 58.130 58.058 0.072 RESID 132 (L): CB 42.400 42.400 41.855 0.545 RESID 132 (L): H 7.820 7.820 8.207 -0.387 RESID 133 (D): N 114.800 114.800 115.594 -0.794 RESID 133 (D): HA 4.610 4.610 4.632 -0.022 RESID 133 (D): C 176.460 176.460 175.473 0.987 RESID 133 (D): CA 55.550 55.550 54.689 0.861 RESID 133 (D): CB 41.780 41.780 40.595 1.185 RESID 133 (D): H 7.120 7.120 8.084 -0.964 RESID 134 (Y): N 121.170 121.170 119.067 2.103 RESID 134 (Y): HA 4.290 4.290 4.666 -0.376 RESID 134 (Y): C 176.620 176.620 174.677 1.943 RESID 134 (Y): CA 60.290 60.290 59.431 0.859 RESID 134 (Y): CB 42.990 42.990 41.071 1.919 RESID 134 (Y): H 7.850 7.850 7.668 0.182 RESID 135 (V): N 113.290 113.290 118.135 -4.845 RESID 135 (V): HA 4.000 4.000 3.837 0.163 RESID 135 (V): C 175.310 175.310 175.715 -0.405 RESID 135 (V): CA 62.040 62.040 61.655 0.385 RESID 135 (V): CB 33.060 33.060 31.852 1.208 RESID 135 (V): H 7.730 7.730 7.787 -0.057 RESID 136 (Q): N 122.110 122.110 120.445 1.665 RESID 136 (Q): HA 4.430 4.430 4.267 0.163 RESID 136 (Q): CA 54.780 54.780 55.027 -0.247 RESID 136 (Q): CB 28.230 28.230 28.160 0.070 RESID 136 (Q): H 8.560 8.560 8.319 0.241 RESID 137 (P): HA 4.160 4.160 4.245 -0.085 RESID 137 (P): C 178.590 178.590 177.721 0.869 RESID 137 (P): CA 66.080 66.080 65.311 0.769 RESID 137 (P): CB 32.150 32.150 31.921 0.229 RESID 138 (D): N 115.890 115.890 118.359 -2.469 RESID 138 (D): HA 4.350 4.350 4.502 -0.152 RESID 138 (D): C 178.830 178.830 178.195 0.635 RESID 138 (D): CA 56.960 56.960 57.626 -0.666 RESID 138 (D): CB 39.400 39.400 40.325 -0.925 RESID 138 (D): H 8.870 8.870 8.782 0.088 RESID 139 (V): N 123.900 123.900 117.309 6.591 RESID 139 (V): HA 3.890 3.890 3.823 0.067 RESID 139 (V): C 177.550 177.550 177.073 0.477 RESID 139 (V): CA 65.570 65.570 65.583 -0.013 RESID 139 (V): CB 31.970 31.970 31.448 0.522 RESID 139 (V): H 7.530 7.530 7.475 0.055 RESID 140 (K): N 118.910 118.910 120.995 -2.085 RESID 140 (K): HA 3.790 3.790 4.018 -0.228 RESID 140 (K): C 179.180 179.180 178.795 0.385 RESID 140 (K): CA 60.380 60.380 59.930 0.450 RESID 140 (K): CB 32.080 32.080 32.016 0.064 RESID 140 (K): H 7.320 7.320 7.478 -0.158 RESID 141 (K): N 119.300 119.300 120.119 -0.819 RESID 141 (K): HA 3.980 3.980 4.127 -0.147 RESID 141 (K): C 178.440 178.440 179.049 -0.609 RESID 141 (K): CA 59.420 59.420 59.366 0.054 RESID 141 (K): CB 32.480 32.480 32.402 0.078 RESID 141 (K): H 8.130 8.130 7.555 0.575 RESID 142 (A): N 122.910 122.910 120.911 1.999 RESID 142 (A): HA 4.090 4.090 4.184 -0.094 RESID 142 (A): C 180.100 180.100 178.493 1.607 RESID 142 (A): CA 55.000 55.000 54.459 0.541 RESID 142 (A): CB 18.180 18.180 18.102 0.078 RESID 142 (A): H 7.710 7.710 8.258 -0.548 RESID 143 (C): N 119.360 119.360 116.991 2.369 RESID 143 (C): HA 3.010 3.010 4.294 -1.284 RESID 143 (C): C 177.340 177.340 176.585 0.755 RESID 143 (C): CA 62.130 62.130 60.871 1.259 RESID 143 (C): CB 26.200 26.200 28.719 -2.519 RESID 143 (C): H 8.080 8.080 7.885 0.195 RESID 144 (C): N 118.740 118.740 119.290 -0.550 RESID 144 (C): HA 4.270 4.270 4.000 0.270 RESID 144 (C): C 177.900 177.900 177.266 0.634 RESID 144 (C): CA 62.730 62.730 63.724 -0.994 RESID 144 (C): CB 26.380 26.380 27.044 -0.664 RESID 144 (C): H 8.030 8.030 8.598 -0.568 RESID 145 (Q): N 119.020 119.020 114.903 4.117 RESID 145 (Q): HA 4.040 4.040 4.318 -0.278 RESID 145 (Q): C 178.480 178.480 176.689 1.791 RESID 145 (Q): CA 58.770 58.770 57.203 1.567 RESID 145 (Q): CB 28.430 28.430 28.350 0.080 RESID 145 (Q): H 8.150 8.150 7.813 0.337 RESID 146 (R): N 118.880 118.880 122.052 -3.172 RESID 146 (R): HA 4.200 4.200 4.327 -0.127 RESID 146 (R): C 177.030 177.030 177.213 -0.183 RESID 146 (R): CA 57.560 57.560 57.349 0.211 RESID 146 (R): CB 29.870 29.870 31.943 -2.073 RESID 146 (R): H 7.870 7.870 8.068 -0.198 RESID 147 (N): N 115.040 115.040 114.212 0.828 RESID 147 (N): HA 4.710 4.710 4.796 -0.086 RESID 147 (N): C 174.370 174.370 174.135 0.235 RESID 147 (N): CA 54.340 54.340 53.093 1.247 RESID 147 (N): CB 40.880 40.880 40.332 0.548 RESID 147 (N): H 7.560 7.560 8.471 -0.911 RESID 148 (Q): N 121.860 121.860 120.130 1.730 RESID 148 (Q): HA 4.360 4.360 4.704 -0.344 RESID 148 (Q): C 174.800 174.800 173.901 0.899 RESID 148 (Q): CA 56.760 56.760 54.855 1.905 RESID 148 (Q): CB 28.820 28.820 32.105 -3.285 RESID 148 (Q): H 7.540 7.540 7.778 -0.238 N HA C CA CB H RESID 105 (G): -0.383 ----- -0.848 0.392 ----- 0.413 RESID 106 (D): -0.765 -0.103 0.382 0.468 -0.962 -0.310 RESID 107 (V): -0.087 -0.148 -1.143 0.814 1.964 0.019 RESID 108 (V): -3.671 0.328 -0.428 -1.188 1.694 -0.506 RESID 109 (Y): -0.374 -0.409 -0.434 1.689 3.822 0.787 RESID 110 (T): -4.598 0.852 -1.329 -1.264 2.100 -0.107 RESID 111 (L): -2.651 0.268 -1.301 -1.218 3.480 0.594 RESID 112 (N): 0.476 0.763 -0.082 -1.400 1.560 0.215 RESID 113 (I): -1.282 0.066 -1.571 0.882 4.239 1.078 RESID 114 (R): -0.553 0.455 0.365 -0.139 0.185 0.042 RESID 115 (G): 2.276 ----- -0.410 0.618 ----- 0.490 RESID 116 (K): 3.509 -0.389 -0.160 1.171 0.429 0.012 RESID 117 (R): 0.077 -0.294 -0.163 0.237 0.173 -0.072 RESID 118 (K): 0.208 -0.318 -0.943 0.319 -0.560 0.067 RESID 119 (F): -1.662 -0.077 -1.116 -0.267 -0.255 -0.133 RESID 120 (E): -0.229 -0.356 1.064 0.156 -0.088 -0.456 RESID 121 (K): 0.104 0.048 0.556 1.067 0.087 0.086 RESID 122 (V): 1.339 0.141 -0.681 0.201 0.376 0.393 RESID 123 (K): 1.738 -0.027 -1.096 0.778 1.045 0.548 RESID 124 (E): -0.492 -0.014 -0.979 0.219 0.632 -0.131 RESID 125 (Y): -0.123 -0.155 -0.901 0.446 0.118 -0.032 RESID 126 (K): -0.908 -0.413 -0.239 1.180 1.194 -0.002 RESID 127 (E): -1.599 -0.081 1.133 -0.298 -0.858 0.458 RESID 128 (A): 2.589 -0.093 -0.713 0.152 -0.661 0.585 RESID 129 (L): -1.362 0.082 2.448 -0.383 -0.491 -0.420 RESID 130 (D): 1.534 -0.403 0.850 0.236 -1.071 0.263 RESID 131 (L): 3.481 0.225 0.206 1.378 -0.480 -0.046 RESID 132 (L): -0.635 -0.165 0.465 0.072 0.545 -0.387 RESID 133 (D): -0.794 -0.022 0.987 0.861 1.185 -0.964 RESID 134 (Y): 2.103 -0.376 1.943 0.859 1.919 0.182 RESID 135 (V): -4.845 0.163 -0.405 0.385 1.208 -0.057 RESID 136 (Q): 1.665 0.163 ----- -0.247 0.070 0.241 RESID 137 (P): ----- -0.085 0.869 0.769 0.229 ----- RESID 138 (D): -2.469 -0.152 0.635 -0.666 -0.925 0.088 RESID 139 (V): 6.591 0.067 0.477 -0.013 0.522 0.055 RESID 140 (K): -2.085 -0.228 0.385 0.450 0.064 -0.158 RESID 141 (K): -0.819 -0.147 -0.609 0.054 0.078 0.575 RESID 142 (A): 1.999 -0.094 1.607 0.541 0.078 -0.548 RESID 143 (C): 2.369 -1.284 0.755 1.259 -2.519 0.195 RESID 144 (C): -0.550 0.270 0.634 -0.994 -0.664 -0.568 RESID 145 (Q): 4.117 -0.278 1.791 1.567 0.080 0.337 RESID 146 (R): -3.172 -0.127 -0.183 0.211 -2.073 -0.198 RESID 147 (N): 0.828 -0.086 0.235 1.247 0.548 -0.911 RESID 148 (Q): 1.730 -0.344 0.899 1.905 -3.285 -0.238 DATA CS_STAT_INFO N RMS: 2.291 ppm Count: 44 Average Difference: 0.003 +/- 2.317 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 47 Average Difference: 0.044 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 44 Average Difference: -0.111 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 45 Average Difference: -0.344 +/- 0.796 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 43 Average Difference: -0.361 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 44 Average Difference: -0.038 +/- 0.423 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 122.751 0.129 RESID 104 (D): HA 4.660 4.660 4.613 0.047 RESID 104 (D): C 177.260 177.260 176.031 1.229 RESID 104 (D): CA 55.220 55.220 53.580 1.641 RESID 104 (D): CB 41.090 41.090 38.975 2.115 RESID 104 (D): H 8.710 8.710 8.304 0.406 RESID 105 (G): N 107.920 107.920 108.145 -0.225 RESID 105 (G): C 174.010 174.010 174.789 -0.779 RESID 105 (G): CA 45.830 45.830 45.402 0.428 RESID 105 (G): H 8.400 8.400 7.637 0.763 RESID 106 (D): N 119.480 119.480 120.355 -0.875 RESID 106 (D): HA 4.730 4.730 4.810 -0.080 RESID 106 (D): C 175.680 175.680 175.415 0.265 RESID 106 (D): CA 54.110 54.110 53.837 0.273 RESID 106 (D): CB 41.630 41.630 42.614 -0.984 RESID 106 (D): H 8.150 8.150 7.779 0.371 RESID 107 (V): N 121.270 121.270 121.608 -0.338 RESID 107 (V): HA 3.830 3.830 4.042 -0.212 RESID 107 (V): C 174.160 174.160 175.177 -1.017 RESID 107 (V): CA 62.560 62.560 61.626 0.934 RESID 107 (V): CB 33.030 33.030 31.450 1.580 RESID 107 (V): H 7.600 7.600 7.555 0.045 RESID 108 (V): N 124.760 124.760 128.217 -3.457 RESID 108 (V): HA 4.240 4.240 3.929 0.311 RESID 108 (V): C 175.140 175.140 175.796 -0.656 RESID 108 (V): CA 61.980 61.980 62.931 -0.951 RESID 108 (V): CB 32.750 32.750 30.486 2.264 RESID 108 (V): H 7.960 7.960 8.512 -0.552 RESID 109 (Y): N 128.530 128.530 128.773 -0.243 RESID 109 (Y): HA 4.290 4.290 4.717 -0.427 RESID 109 (Y): C 175.140 175.140 175.771 -0.631 RESID 109 (Y): CA 57.050 57.050 55.474 1.576 RESID 109 (Y): CB 41.490 41.490 37.909 3.581 RESID 109 (Y): H 9.110 9.110 8.212 0.898 RESID 110 (T): N 116.180 116.180 120.787 -4.607 RESID 110 (T): HA 5.170 5.170 4.348 0.822 RESID 110 (T): C 173.440 173.440 174.742 -1.302 RESID 110 (T): CA 61.780 61.780 62.930 -1.150 RESID 110 (T): CB 71.530 71.530 69.526 2.004 RESID 110 (T): H 8.430 8.430 8.580 -0.150 RESID 111 (L): N 126.460 126.460 128.763 -2.303 RESID 111 (L): HA 4.870 4.870 4.587 0.283 RESID 111 (L): C 174.090 174.090 175.314 -1.224 RESID 111 (L): CA 53.310 53.310 54.523 -1.213 RESID 111 (L): CB 46.980 46.980 43.572 3.408 RESID 111 (L): H 9.030 9.030 8.448 0.582 RESID 112 (N): N 124.480 124.480 124.485 -0.005 RESID 112 (N): HA 5.530 5.530 4.796 0.734 RESID 112 (N): C 174.960 174.960 175.092 -0.132 RESID 112 (N): CA 52.450 52.450 53.760 -1.310 RESID 112 (N): CB 40.080 40.080 38.477 1.603 RESID 112 (N): H 8.900 8.900 8.728 0.172 RESID 113 (I): N 123.500 123.500 124.891 -1.391 RESID 113 (I): HA 4.290 4.290 4.218 0.072 RESID 113 (I): C 173.790 173.790 175.426 -1.636 RESID 113 (I): CA 61.380 61.380 60.466 0.914 RESID 113 (I): CB 42.860 42.860 38.409 4.451 RESID 113 (I): H 9.460 9.460 8.364 1.096 RESID 114 (R): N 127.930 127.930 128.368 -0.438 RESID 114 (R): HA 4.810 4.810 4.282 0.528 RESID 114 (R): C 176.060 176.060 175.739 0.321 RESID 114 (R): CA 56.130 56.130 56.462 -0.332 RESID 114 (R): CB 31.110 31.110 30.723 0.387 RESID 114 (R): H 8.880 8.880 8.777 0.103 RESID 115 (G): N 115.780 115.780 113.038 2.742 RESID 115 (G): C 173.490 173.490 173.919 -0.429 RESID 115 (G): CA 44.900 44.900 44.283 0.617 RESID 115 (G): H 8.890 8.890 8.318 0.572 RESID 116 (K): N 128.040 128.040 124.550 3.490 RESID 116 (K): HA 3.600 3.600 3.987 -0.387 RESID 116 (K): C 177.760 177.760 177.918 -0.158 RESID 116 (K): CA 60.420 60.420 59.260 1.160 RESID 116 (K): CB 33.130 33.130 32.693 0.437 RESID 116 (K): H 8.650 8.650 8.642 0.008 RESID 117 (R): N 118.160 118.160 118.136 0.024 RESID 117 (R): HA 4.060 4.060 4.351 -0.291 RESID 117 (R): C 179.040 179.040 179.234 -0.194 RESID 117 (R): CA 58.950 58.950 58.796 0.154 RESID 117 (R): CB 29.320 29.320 29.100 0.220 RESID 117 (R): H 8.630 8.630 8.678 -0.048 RESID 118 (K): N 120.150 120.150 119.676 0.474 RESID 118 (K): HA 3.770 3.770 4.083 -0.313 RESID 118 (K): C 177.890 177.890 178.905 -1.015 RESID 118 (K): CA 59.890 59.890 59.587 0.303 RESID 118 (K): CB 31.440 31.440 32.023 -0.583 RESID 118 (K): H 8.030 8.030 7.979 0.051 RESID 119 (F): N 119.160 119.160 119.962 -0.802 RESID 119 (F): HA 3.990 3.990 4.089 -0.099 RESID 119 (F): C 176.080 176.080 177.271 -1.191 RESID 119 (F): CA 61.560 61.560 61.507 0.054 RESID 119 (F): CB 38.780 38.780 39.172 -0.392 RESID 119 (F): H 8.400 8.400 8.614 -0.214 RESID 120 (E): N 117.300 117.300 117.537 -0.237 RESID 120 (E): HA 3.410 3.410 3.811 -0.401 RESID 120 (E): C 179.920 179.920 178.828 1.092 RESID 120 (E): CA 59.780 59.780 59.757 0.023 RESID 120 (E): CB 29.140 29.140 29.216 -0.076 RESID 120 (E): H 8.380 8.380 8.817 -0.437 RESID 121 (K): N 119.680 119.680 119.290 0.390 RESID 121 (K): HA 4.110 4.110 4.080 0.030 RESID 121 (K): C 179.630 179.630 179.106 0.524 RESID 121 (K): CA 60.060 60.060 59.094 0.966 RESID 121 (K): CB 32.630 32.630 32.487 0.143 RESID 121 (K): H 7.610 7.610 7.486 0.124 RESID 122 (V): N 121.190 121.190 119.476 1.714 RESID 122 (V): HA 3.710 3.710 3.654 0.056 RESID 122 (V): C 177.170 177.170 177.882 -0.712 RESID 122 (V): CA 66.660 66.660 66.106 0.554 RESID 122 (V): CB 31.620 31.620 30.604 1.016 RESID 122 (V): H 8.360 8.360 7.918 0.442 RESID 123 (K): N 120.870 120.870 119.854 1.016 RESID 123 (K): HA 3.640 3.640 3.687 -0.047 RESID 123 (K): C 177.230 177.230 178.466 -1.236 RESID 123 (K): CA 60.140 60.140 59.570 0.570 RESID 123 (K): CB 32.140 32.140 31.236 0.904 RESID 123 (K): H 8.980 8.980 8.373 0.607 RESID 124 (E): N 118.340 118.340 119.681 -1.341 RESID 124 (E): HA 4.020 4.020 4.047 -0.027 RESID 124 (E): C 177.850 177.850 178.749 -0.899 RESID 124 (E): CA 59.610 59.610 59.496 0.114 RESID 124 (E): CB 29.920 29.920 29.220 0.700 RESID 124 (E): H 7.620 7.620 7.650 -0.030 RESID 125 (Y): N 119.830 119.830 120.283 -0.453 RESID 125 (Y): HA 4.160 4.160 4.248 -0.088 RESID 125 (Y): C 176.300 176.300 177.241 -0.941 RESID 125 (Y): CA 59.940 59.940 59.308 0.632 RESID 125 (Y): CB 38.590 38.590 38.441 0.149 RESID 125 (Y): H 7.470 7.470 7.784 -0.314 RESID 126 (K): N 119.020 119.020 119.776 -0.756 RESID 126 (K): HA 3.350 3.350 3.766 -0.416 RESID 126 (K): C 178.540 178.540 178.728 -0.188 RESID 126 (K): CA 60.590 60.590 59.382 1.208 RESID 126 (K): CB 32.820 32.820 31.556 1.264 RESID 126 (K): H 8.430 8.430 8.318 0.112 RESID 127 (E): N 118.370 118.370 120.537 -2.167 RESID 127 (E): HA 3.920 3.920 3.982 -0.062 RESID 127 (E): C 179.970 179.970 178.919 1.051 RESID 127 (E): CA 59.490 59.490 59.363 0.127 RESID 127 (E): CB 28.750 28.750 29.558 -0.808 RESID 127 (E): H 8.830 8.830 8.197 0.633 RESID 128 (A): N 125.230 125.230 122.802 2.428 RESID 128 (A): HA 4.030 4.030 4.117 -0.087 RESID 128 (A): C 179.300 179.300 179.908 -0.608 RESID 128 (A): CA 55.260 55.260 55.183 0.077 RESID 128 (A): CB 17.710 17.710 18.390 -0.680 RESID 128 (A): H 8.320 8.320 7.835 0.485 RESID 129 (L): N 117.660 117.660 118.957 -1.297 RESID 129 (L): HA 3.920 3.920 3.851 0.069 RESID 129 (L): C 181.420 181.420 179.203 2.217 RESID 129 (L): CA 57.740 57.740 57.860 -0.120 RESID 129 (L): CB 40.870 40.870 41.363 -0.493 RESID 129 (L): H 8.020 8.020 8.600 -0.580 RESID 130 (D): N 120.490 120.490 119.281 1.209 RESID 130 (D): HA 3.980 3.980 4.375 -0.395 RESID 130 (D): C 179.040 179.040 178.315 0.725 RESID 130 (D): CA 57.590 57.590 57.248 0.342 RESID 130 (D): CB 39.720 39.720 40.763 -1.043 RESID 130 (D): H 8.670 8.670 8.272 0.398 RESID 131 (L): N 123.210 123.210 119.866 3.344 RESID 131 (L): HA 4.540 4.540 4.270 0.270 RESID 131 (L): C 178.990 178.990 178.873 0.117 RESID 131 (L): CA 58.080 58.080 57.025 1.055 RESID 131 (L): CB 41.520 41.520 41.958 -0.438 RESID 131 (L): H 7.780 7.780 8.000 -0.220 RESID 132 (L): N 119.200 119.200 117.917 1.283 RESID 132 (L): HA 3.820 3.820 4.036 -0.216 RESID 132 (L): C 178.140 178.140 177.927 0.213 RESID 132 (L): CA 58.130 58.130 57.787 0.343 RESID 132 (L): CB 42.400 42.400 41.789 0.611 RESID 132 (L): H 7.820 7.820 8.130 -0.310 RESID 133 (D): N 114.800 114.800 116.315 -1.515 RESID 133 (D): HA 4.610 4.610 4.563 0.047 RESID 133 (D): C 176.460 176.460 175.681 0.779 RESID 133 (D): CA 55.550 55.550 54.034 1.516 RESID 133 (D): CB 41.780 41.780 41.032 0.748 RESID 133 (D): H 7.120 7.120 7.861 -0.741 RESID 134 (Y): N 121.170 121.170 118.224 2.946 RESID 134 (Y): HA 4.290 4.290 4.665 -0.375 RESID 134 (Y): C 176.620 176.620 174.896 1.724 RESID 134 (Y): CA 60.290 60.290 59.450 0.840 RESID 134 (Y): CB 42.990 42.990 41.172 1.818 RESID 134 (Y): H 7.850 7.850 7.665 0.185 RESID 135 (V): N 113.290 113.290 117.761 -4.471 RESID 135 (V): HA 4.000 4.000 3.794 0.206 RESID 135 (V): C 175.310 175.310 175.890 -0.580 RESID 135 (V): CA 62.040 62.040 61.787 0.253 RESID 135 (V): CB 33.060 33.060 31.734 1.326 RESID 135 (V): H 7.730 7.730 7.818 -0.088 RESID 136 (Q): N 122.110 122.110 119.474 2.636 RESID 136 (Q): HA 4.430 4.430 4.389 0.041 RESID 136 (Q): CA 54.780 54.780 54.443 0.337 RESID 136 (Q): CB 28.230 28.230 28.063 0.167 RESID 136 (Q): H 8.560 8.560 8.348 0.212 RESID 137 (P): HA 4.160 4.160 4.252 -0.092 RESID 137 (P): C 178.590 178.590 178.005 0.585 RESID 137 (P): CA 66.080 66.080 65.495 0.585 RESID 137 (P): CB 32.150 32.150 31.942 0.208 RESID 138 (D): N 115.890 115.890 118.679 -2.789 RESID 138 (D): HA 4.350 4.350 4.427 -0.077 RESID 138 (D): C 178.830 178.830 178.359 0.471 RESID 138 (D): CA 56.960 56.960 57.748 -0.788 RESID 138 (D): CB 39.400 39.400 40.249 -0.849 RESID 138 (D): H 8.870 8.870 8.790 0.080 RESID 139 (V): N 123.900 123.900 116.322 7.578 RESID 139 (V): HA 3.890 3.890 3.896 -0.006 RESID 139 (V): C 177.550 177.550 177.103 0.447 RESID 139 (V): CA 65.570 65.570 66.027 -0.457 RESID 139 (V): CB 31.970 31.970 31.318 0.652 RESID 139 (V): H 7.530 7.530 7.500 0.030 RESID 140 (K): N 118.910 118.910 119.824 -0.914 RESID 140 (K): HA 3.790 3.790 4.035 -0.245 RESID 140 (K): C 179.180 179.180 178.717 0.463 RESID 140 (K): CA 60.380 60.380 59.911 0.469 RESID 140 (K): CB 32.080 32.080 32.036 0.044 RESID 140 (K): H 7.320 7.320 7.414 -0.094 RESID 141 (K): N 119.300 119.300 119.761 -0.461 RESID 141 (K): HA 3.980 3.980 4.103 -0.123 RESID 141 (K): C 178.440 178.440 178.708 -0.268 RESID 141 (K): CA 59.420 59.420 59.489 -0.069 RESID 141 (K): CB 32.480 32.480 32.252 0.228 RESID 141 (K): H 8.130 8.130 7.329 0.801 RESID 142 (A): N 122.910 122.910 122.172 0.738 RESID 142 (A): HA 4.090 4.090 4.178 -0.088 RESID 142 (A): C 180.100 180.100 179.263 0.837 RESID 142 (A): CA 55.000 55.000 54.483 0.517 RESID 142 (A): CB 18.180 18.180 18.466 -0.286 RESID 142 (A): H 7.710 7.710 8.226 -0.516 RESID 143 (C): N 119.360 119.360 117.419 1.941 RESID 143 (C): HA 3.010 3.010 4.210 -1.200 RESID 143 (C): C 177.340 177.340 176.488 0.852 RESID 143 (C): CA 62.130 62.130 60.772 1.358 RESID 143 (C): CB 26.200 26.200 26.992 -0.792 RESID 143 (C): H 8.080 8.080 8.516 -0.436 RESID 144 (C): N 118.740 118.740 118.399 0.341 RESID 144 (C): HA 4.270 4.270 4.120 0.150 RESID 144 (C): C 177.900 177.900 174.905 2.995 RESID 144 (C): CA 62.730 62.730 63.531 -0.800 RESID 144 (C): CB 26.380 26.380 27.982 -1.602 RESID 144 (C): H 8.030 8.030 7.892 0.138 RESID 145 (Q): N 119.020 119.020 114.702 4.318 RESID 145 (Q): HA 4.040 4.040 4.333 -0.293 RESID 145 (Q): C 178.480 178.480 176.138 2.342 RESID 145 (Q): CA 58.770 58.770 56.488 2.282 RESID 145 (Q): CB 28.430 28.430 28.554 -0.124 RESID 145 (Q): H 8.150 8.150 7.391 0.759 RESID 146 (R): N 118.880 118.880 121.716 -2.836 RESID 146 (R): HA 4.200 4.200 4.371 -0.171 RESID 146 (R): C 177.030 177.030 177.206 -0.176 RESID 146 (R): CA 57.560 57.560 57.596 -0.036 RESID 146 (R): CB 29.870 29.870 31.824 -1.954 RESID 146 (R): H 7.870 7.870 8.248 -0.378 RESID 147 (N): N 115.040 115.040 113.160 1.880 RESID 147 (N): HA 4.710 4.710 4.836 -0.126 RESID 147 (N): C 174.370 174.370 174.700 -0.330 RESID 147 (N): CA 54.340 54.340 53.010 1.330 RESID 147 (N): CB 40.880 40.880 39.848 1.032 RESID 147 (N): H 7.560 7.560 8.182 -0.622 RESID 148 (Q): N 121.860 121.860 120.685 1.175 RESID 148 (Q): HA 4.360 4.360 4.614 -0.254 RESID 148 (Q): C 174.800 174.800 174.208 0.592 RESID 148 (Q): CA 56.760 56.760 55.108 1.652 RESID 148 (Q): CB 28.820 28.820 31.670 -2.850 RESID 148 (Q): H 7.540 7.540 7.928 -0.388 N HA C CA CB H RESID 105 (G): -0.225 ----- -0.779 0.428 ----- 0.763 RESID 106 (D): -0.875 -0.080 0.265 0.273 -0.984 0.371 RESID 107 (V): -0.338 -0.212 -1.017 0.934 1.580 0.045 RESID 108 (V): -3.457 0.311 -0.656 -0.951 2.264 -0.552 RESID 109 (Y): -0.243 -0.427 -0.631 1.576 3.581 0.898 RESID 110 (T): -4.607 0.822 -1.302 -1.150 2.004 -0.150 RESID 111 (L): -2.303 0.283 -1.224 -1.213 3.408 0.582 RESID 112 (N): -0.005 0.734 -0.132 -1.310 1.603 0.172 RESID 113 (I): -1.391 0.072 -1.636 0.914 4.451 1.096 RESID 114 (R): -0.438 0.528 0.321 -0.332 0.387 0.103 RESID 115 (G): 2.742 ----- -0.429 0.617 ----- 0.572 RESID 116 (K): 3.490 -0.387 -0.158 1.160 0.437 0.008 RESID 117 (R): 0.024 -0.291 -0.194 0.154 0.220 -0.048 RESID 118 (K): 0.474 -0.313 -1.015 0.303 -0.583 0.051 RESID 119 (F): -0.802 -0.099 -1.191 0.054 -0.392 -0.214 RESID 120 (E): -0.237 -0.401 1.092 0.023 -0.076 -0.437 RESID 121 (K): 0.390 0.030 0.524 0.966 0.143 0.124 RESID 122 (V): 1.714 0.056 -0.712 0.554 1.016 0.442 RESID 123 (K): 1.016 -0.047 -1.236 0.570 0.904 0.607 RESID 124 (E): -1.341 -0.027 -0.899 0.114 0.700 -0.030 RESID 125 (Y): -0.453 -0.088 -0.941 0.632 0.149 -0.314 RESID 126 (K): -0.756 -0.416 -0.188 1.208 1.264 0.112 RESID 127 (E): -2.167 -0.062 1.051 0.127 -0.808 0.633 RESID 128 (A): 2.428 -0.087 -0.608 0.077 -0.680 0.485 RESID 129 (L): -1.297 0.069 2.217 -0.120 -0.493 -0.580 RESID 130 (D): 1.209 -0.395 0.725 0.342 -1.043 0.398 RESID 131 (L): 3.344 0.270 0.117 1.055 -0.438 -0.220 RESID 132 (L): 1.283 -0.216 0.213 0.343 0.611 -0.310 RESID 133 (D): -1.515 0.047 0.779 1.516 0.748 -0.741 RESID 134 (Y): 2.946 -0.375 1.724 0.840 1.818 0.185 RESID 135 (V): -4.471 0.206 -0.580 0.253 1.326 -0.088 RESID 136 (Q): 2.636 0.041 ----- 0.337 0.167 0.212 RESID 137 (P): ----- -0.092 0.585 0.585 0.208 ----- RESID 138 (D): -2.789 -0.077 0.471 -0.788 -0.849 0.080 RESID 139 (V): 7.578 -0.006 0.447 -0.457 0.652 0.030 RESID 140 (K): -0.914 -0.245 0.463 0.469 0.044 -0.094 RESID 141 (K): -0.461 -0.123 -0.268 -0.069 0.228 0.801 RESID 142 (A): 0.738 -0.088 0.837 0.517 -0.286 -0.516 RESID 143 (C): 1.941 -1.200 0.852 1.358 -0.792 -0.436 RESID 144 (C): 0.341 0.150 2.995 -0.800 -1.602 0.138 RESID 145 (Q): 4.318 -0.293 2.342 2.282 -0.124 0.759 RESID 146 (R): -2.836 -0.171 -0.176 -0.036 -1.954 -0.378 RESID 147 (N): 1.880 -0.126 -0.330 1.330 1.032 -0.622 RESID 148 (Q): 1.175 -0.254 0.592 1.652 -2.850 -0.388 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 44 Average Difference: -0.179 +/- 2.334 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 47 Average Difference: 0.043 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 44 Average Difference: -0.080 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 45 Average Difference: -0.400 +/- 0.814 ppm DATA CS_STAT_INFO CB RMS: 1.486 ppm Count: 43 Average Difference: -0.444 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 44 Average Difference: -0.090 +/- 0.453 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 124.006 -1.126 RESID 104 (D): HA 4.660 4.660 4.558 0.102 RESID 104 (D): C 177.260 177.260 176.172 1.088 RESID 104 (D): CA 55.220 55.220 53.962 1.258 RESID 104 (D): CB 41.090 41.090 39.544 1.546 RESID 104 (D): H 8.710 8.710 8.604 0.106 RESID 105 (G): N 107.920 107.920 108.344 -0.424 RESID 105 (G): C 174.010 174.010 174.787 -0.777 RESID 105 (G): CA 45.830 45.830 44.983 0.847 RESID 105 (G): H 8.400 8.400 7.742 0.658 RESID 106 (D): N 119.480 119.480 120.798 -1.318 RESID 106 (D): HA 4.730 4.730 4.786 -0.056 RESID 106 (D): C 175.680 175.680 175.369 0.311 RESID 106 (D): CA 54.110 54.110 53.596 0.514 RESID 106 (D): CB 41.630 41.630 41.999 -0.369 RESID 106 (D): H 8.150 8.150 7.730 0.420 RESID 107 (V): N 121.270 121.270 121.335 -0.065 RESID 107 (V): HA 3.830 3.830 4.088 -0.258 RESID 107 (V): C 174.160 174.160 175.158 -0.998 RESID 107 (V): CA 62.560 62.560 61.175 1.385 RESID 107 (V): CB 33.030 33.030 30.376 2.654 RESID 107 (V): H 7.600 7.600 7.635 -0.035 RESID 108 (V): N 124.760 124.760 128.073 -3.313 RESID 108 (V): HA 4.240 4.240 3.847 0.393 RESID 108 (V): C 175.140 175.140 175.467 -0.327 RESID 108 (V): CA 61.980 61.980 63.160 -1.180 RESID 108 (V): CB 32.750 32.750 31.030 1.720 RESID 108 (V): H 7.960 7.960 8.503 -0.543 RESID 109 (Y): N 128.530 128.530 128.684 -0.154 RESID 109 (Y): HA 4.290 4.290 4.703 -0.413 RESID 109 (Y): C 175.140 175.140 175.599 -0.459 RESID 109 (Y): CA 57.050 57.050 55.317 1.733 RESID 109 (Y): CB 41.490 41.490 37.842 3.648 RESID 109 (Y): H 9.110 9.110 8.257 0.853 RESID 110 (T): N 116.180 116.180 120.824 -4.644 RESID 110 (T): HA 5.170 5.170 4.339 0.831 RESID 110 (T): C 173.440 173.440 174.775 -1.335 RESID 110 (T): CA 61.780 61.780 62.943 -1.163 RESID 110 (T): CB 71.530 71.530 69.464 2.066 RESID 110 (T): H 8.430 8.430 8.545 -0.115 RESID 111 (L): N 126.460 126.460 129.085 -2.625 RESID 111 (L): HA 4.870 4.870 4.598 0.272 RESID 111 (L): C 174.090 174.090 175.441 -1.351 RESID 111 (L): CA 53.310 53.310 54.500 -1.190 RESID 111 (L): CB 46.980 46.980 43.399 3.581 RESID 111 (L): H 9.030 9.030 8.457 0.573 RESID 112 (N): N 124.480 124.480 124.143 0.337 RESID 112 (N): HA 5.530 5.530 4.774 0.756 RESID 112 (N): C 174.960 174.960 175.047 -0.087 RESID 112 (N): CA 52.450 52.450 53.767 -1.317 RESID 112 (N): CB 40.080 40.080 38.433 1.647 RESID 112 (N): H 8.900 8.900 8.705 0.195 RESID 113 (I): N 123.500 123.500 124.726 -1.226 RESID 113 (I): HA 4.290 4.290 4.207 0.083 RESID 113 (I): C 173.790 173.790 175.435 -1.645 RESID 113 (I): CA 61.380 61.380 60.578 0.802 RESID 113 (I): CB 42.860 42.860 38.460 4.400 RESID 113 (I): H 9.460 9.460 8.317 1.143 RESID 114 (R): N 127.930 127.930 128.584 -0.654 RESID 114 (R): HA 4.810 4.810 4.348 0.462 RESID 114 (R): C 176.060 176.060 175.723 0.337 RESID 114 (R): CA 56.130 56.130 56.286 -0.156 RESID 114 (R): CB 31.110 31.110 30.853 0.257 RESID 114 (R): H 8.880 8.880 8.790 0.090 RESID 115 (G): N 115.780 115.780 113.570 2.210 RESID 115 (G): C 173.490 173.490 173.895 -0.405 RESID 115 (G): CA 44.900 44.900 44.293 0.607 RESID 115 (G): H 8.890 8.890 8.378 0.512 RESID 116 (K): N 128.040 128.040 124.594 3.446 RESID 116 (K): HA 3.600 3.600 3.986 -0.386 RESID 116 (K): C 177.760 177.760 177.935 -0.175 RESID 116 (K): CA 60.420 60.420 59.326 1.094 RESID 116 (K): CB 33.130 33.130 32.663 0.467 RESID 116 (K): H 8.650 8.650 8.647 0.003 RESID 117 (R): N 118.160 118.160 118.002 0.158 RESID 117 (R): HA 4.060 4.060 4.356 -0.296 RESID 117 (R): C 179.040 179.040 179.241 -0.201 RESID 117 (R): CA 58.950 58.950 58.852 0.098 RESID 117 (R): CB 29.320 29.320 29.062 0.258 RESID 117 (R): H 8.630 8.630 8.706 -0.076 RESID 118 (K): N 120.150 120.150 119.386 0.764 RESID 118 (K): HA 3.770 3.770 4.074 -0.304 RESID 118 (K): C 177.890 177.890 178.970 -1.080 RESID 118 (K): CA 59.890 59.890 59.601 0.289 RESID 118 (K): CB 31.440 31.440 32.019 -0.579 RESID 118 (K): H 8.030 8.030 7.988 0.042 RESID 119 (F): N 119.160 119.160 120.728 -1.568 RESID 119 (F): HA 3.990 3.990 4.076 -0.086 RESID 119 (F): C 176.080 176.080 177.198 -1.118 RESID 119 (F): CA 61.560 61.560 61.792 -0.232 RESID 119 (F): CB 38.780 38.780 39.056 -0.276 RESID 119 (F): H 8.400 8.400 8.458 -0.058 RESID 120 (E): N 117.300 117.300 118.739 -1.439 RESID 120 (E): HA 3.410 3.410 3.783 -0.373 RESID 120 (E): C 179.920 179.920 178.999 0.921 RESID 120 (E): CA 59.780 59.780 59.910 -0.131 RESID 120 (E): CB 29.140 29.140 29.314 -0.174 RESID 120 (E): H 8.380 8.380 8.873 -0.493 RESID 121 (K): N 119.680 119.680 119.247 0.433 RESID 121 (K): HA 4.110 4.110 4.055 0.055 RESID 121 (K): C 179.630 179.630 179.156 0.474 RESID 121 (K): CA 60.060 60.060 59.203 0.857 RESID 121 (K): CB 32.630 32.630 32.586 0.045 RESID 121 (K): H 7.610 7.610 7.543 0.067 RESID 122 (V): N 121.190 121.190 119.697 1.493 RESID 122 (V): HA 3.710 3.710 3.576 0.134 RESID 122 (V): C 177.170 177.170 177.807 -0.637 RESID 122 (V): CA 66.660 66.660 66.418 0.242 RESID 122 (V): CB 31.620 31.620 31.196 0.424 RESID 122 (V): H 8.360 8.360 7.870 0.490 RESID 123 (K): N 120.870 120.870 119.483 1.387 RESID 123 (K): HA 3.640 3.640 3.682 -0.042 RESID 123 (K): C 177.230 177.230 178.436 -1.206 RESID 123 (K): CA 60.140 60.140 59.373 0.767 RESID 123 (K): CB 32.140 32.140 31.178 0.962 RESID 123 (K): H 8.980 8.980 8.359 0.621 RESID 124 (E): N 118.340 118.340 118.748 -0.408 RESID 124 (E): HA 4.020 4.020 4.030 -0.010 RESID 124 (E): C 177.850 177.850 178.805 -0.955 RESID 124 (E): CA 59.610 59.610 59.503 0.107 RESID 124 (E): CB 29.920 29.920 29.235 0.685 RESID 124 (E): H 7.620 7.620 7.711 -0.091 RESID 125 (Y): N 119.830 119.830 119.694 0.136 RESID 125 (Y): HA 4.160 4.160 4.275 -0.115 RESID 125 (Y): C 176.300 176.300 177.236 -0.936 RESID 125 (Y): CA 59.940 59.940 59.442 0.498 RESID 125 (Y): CB 38.590 38.590 38.309 0.281 RESID 125 (Y): H 7.470 7.470 7.380 0.090 RESID 126 (K): N 119.020 119.020 119.803 -0.783 RESID 126 (K): HA 3.350 3.350 3.756 -0.406 RESID 126 (K): C 178.540 178.540 178.745 -0.205 RESID 126 (K): CA 60.590 60.590 59.361 1.229 RESID 126 (K): CB 32.820 32.820 31.547 1.272 RESID 126 (K): H 8.430 8.430 8.308 0.122 RESID 127 (E): N 118.370 118.370 120.411 -2.041 RESID 127 (E): HA 3.920 3.920 3.978 -0.058 RESID 127 (E): C 179.970 179.970 178.921 1.049 RESID 127 (E): CA 59.490 59.490 59.342 0.148 RESID 127 (E): CB 28.750 28.750 29.552 -0.802 RESID 127 (E): H 8.830 8.830 8.147 0.683 RESID 128 (A): N 125.230 125.230 122.588 2.642 RESID 128 (A): HA 4.030 4.030 4.129 -0.099 RESID 128 (A): C 179.300 179.300 179.895 -0.595 RESID 128 (A): CA 55.260 55.260 55.099 0.161 RESID 128 (A): CB 17.710 17.710 18.397 -0.687 RESID 128 (A): H 8.320 8.320 7.706 0.614 RESID 129 (L): N 117.660 117.660 118.991 -1.331 RESID 129 (L): HA 3.920 3.920 3.858 0.062 RESID 129 (L): C 181.420 181.420 179.065 2.355 RESID 129 (L): CA 57.740 57.740 57.859 -0.119 RESID 129 (L): CB 40.870 40.870 41.338 -0.468 RESID 129 (L): H 8.020 8.020 8.469 -0.449 RESID 130 (D): N 120.490 120.490 118.932 1.558 RESID 130 (D): HA 3.980 3.980 4.404 -0.424 RESID 130 (D): C 179.040 179.040 178.138 0.902 RESID 130 (D): CA 57.590 57.590 57.291 0.299 RESID 130 (D): CB 39.720 39.720 40.895 -1.175 RESID 130 (D): H 8.670 8.670 8.147 0.523 RESID 131 (L): N 123.210 123.210 119.957 3.253 RESID 131 (L): HA 4.540 4.540 4.316 0.224 RESID 131 (L): C 178.990 178.990 178.801 0.189 RESID 131 (L): CA 58.080 58.080 56.796 1.284 RESID 131 (L): CB 41.520 41.520 42.046 -0.526 RESID 131 (L): H 7.780 7.780 7.862 -0.082 RESID 132 (L): N 119.200 119.200 119.068 0.132 RESID 132 (L): HA 3.820 3.820 4.021 -0.201 RESID 132 (L): C 178.140 178.140 178.559 -0.419 RESID 132 (L): CA 58.130 58.130 58.017 0.113 RESID 132 (L): CB 42.400 42.400 41.757 0.644 RESID 132 (L): H 7.820 7.820 8.256 -0.436 RESID 133 (D): N 114.800 114.800 115.377 -0.577 RESID 133 (D): HA 4.610 4.610 4.629 -0.019 RESID 133 (D): C 176.460 176.460 176.310 0.150 RESID 133 (D): CA 55.550 55.550 55.078 0.472 RESID 133 (D): CB 41.780 41.780 41.378 0.402 RESID 133 (D): H 7.120 7.120 7.783 -0.663 RESID 134 (Y): N 121.170 121.170 119.613 1.557 RESID 134 (Y): HA 4.290 4.290 4.622 -0.332 RESID 134 (Y): C 176.620 176.620 175.511 1.109 RESID 134 (Y): CA 60.290 60.290 59.704 0.586 RESID 134 (Y): CB 42.990 42.990 41.054 1.936 RESID 134 (Y): H 7.850 7.850 7.787 0.063 RESID 135 (V): N 113.290 113.290 116.867 -3.577 RESID 135 (V): HA 4.000 4.000 3.834 0.166 RESID 135 (V): C 175.310 175.310 175.750 -0.440 RESID 135 (V): CA 62.040 62.040 61.784 0.256 RESID 135 (V): CB 33.060 33.060 32.212 0.848 RESID 135 (V): H 7.730 7.730 7.834 -0.104 RESID 136 (Q): N 122.110 122.110 120.643 1.467 RESID 136 (Q): HA 4.430 4.430 4.284 0.146 RESID 136 (Q): CA 54.780 54.780 55.056 -0.276 RESID 136 (Q): CB 28.230 28.230 28.128 0.102 RESID 136 (Q): H 8.560 8.560 8.370 0.190 RESID 137 (P): HA 4.160 4.160 4.280 -0.120 RESID 137 (P): C 178.590 178.590 177.583 1.007 RESID 137 (P): CA 66.080 66.080 65.415 0.665 RESID 137 (P): CB 32.150 32.150 31.908 0.242 RESID 138 (D): N 115.890 115.890 118.026 -2.136 RESID 138 (D): HA 4.350 4.350 4.496 -0.146 RESID 138 (D): C 178.830 178.830 178.387 0.443 RESID 138 (D): CA 56.960 56.960 57.413 -0.453 RESID 138 (D): CB 39.400 39.400 40.208 -0.808 RESID 138 (D): H 8.870 8.870 8.822 0.048 RESID 139 (V): N 123.900 123.900 117.350 6.550 RESID 139 (V): HA 3.890 3.890 3.818 0.072 RESID 139 (V): C 177.550 177.550 177.289 0.261 RESID 139 (V): CA 65.570 65.570 65.567 0.003 RESID 139 (V): CB 31.970 31.970 31.397 0.573 RESID 139 (V): H 7.530 7.530 7.396 0.134 RESID 140 (K): N 118.910 118.910 120.963 -2.053 RESID 140 (K): HA 3.790 3.790 4.019 -0.229 RESID 140 (K): C 179.180 179.180 179.075 0.105 RESID 140 (K): CA 60.380 60.380 59.983 0.397 RESID 140 (K): CB 32.080 32.080 32.005 0.075 RESID 140 (K): H 7.320 7.320 7.487 -0.167 RESID 141 (K): N 119.300 119.300 120.277 -0.977 RESID 141 (K): HA 3.980 3.980 4.086 -0.106 RESID 141 (K): C 178.440 178.440 178.957 -0.517 RESID 141 (K): CA 59.420 59.420 59.480 -0.060 RESID 141 (K): CB 32.480 32.480 32.340 0.140 RESID 141 (K): H 8.130 8.130 7.531 0.599 RESID 142 (A): N 122.910 122.910 121.212 1.698 RESID 142 (A): HA 4.090 4.090 4.439 -0.349 RESID 142 (A): C 180.100 180.100 178.609 1.491 RESID 142 (A): CA 55.000 55.000 54.239 0.761 RESID 142 (A): CB 18.180 18.180 18.544 -0.364 RESID 142 (A): H 7.710 7.710 8.130 -0.420 RESID 143 (C): N 119.360 119.360 117.105 2.255 RESID 143 (C): HA 3.010 3.010 4.250 -1.240 RESID 143 (C): C 177.340 177.340 176.260 1.080 RESID 143 (C): CA 62.130 62.130 60.631 1.499 RESID 143 (C): CB 26.200 26.200 27.765 -1.565 RESID 143 (C): H 8.080 8.080 8.181 -0.101 RESID 144 (C): N 118.740 118.740 118.830 -0.090 RESID 144 (C): HA 4.270 4.270 4.021 0.249 RESID 144 (C): C 177.900 177.900 176.638 1.262 RESID 144 (C): CA 62.730 62.730 63.846 -1.116 RESID 144 (C): CB 26.380 26.380 27.594 -1.214 RESID 144 (C): H 8.030 8.030 8.667 -0.637 RESID 145 (Q): N 119.020 119.020 115.134 3.886 RESID 145 (Q): HA 4.040 4.040 4.350 -0.310 RESID 145 (Q): C 178.480 178.480 176.300 2.180 RESID 145 (Q): CA 58.770 58.770 56.937 1.833 RESID 145 (Q): CB 28.430 28.430 28.427 0.003 RESID 145 (Q): H 8.150 8.150 7.678 0.472 RESID 146 (R): N 118.880 118.880 121.687 -2.807 RESID 146 (R): HA 4.200 4.200 4.409 -0.209 RESID 146 (R): C 177.030 177.030 177.159 -0.129 RESID 146 (R): CA 57.560 57.560 57.360 0.200 RESID 146 (R): CB 29.870 29.870 32.226 -2.356 RESID 146 (R): H 7.870 7.870 8.175 -0.305 RESID 147 (N): N 115.040 115.040 113.569 1.471 RESID 147 (N): HA 4.710 4.710 4.820 -0.110 RESID 147 (N): C 174.370 174.370 174.495 -0.125 RESID 147 (N): CA 54.340 54.340 53.259 1.081 RESID 147 (N): CB 40.880 40.880 40.250 0.630 RESID 147 (N): H 7.560 7.560 8.320 -0.760 RESID 148 (Q): N 121.860 121.860 120.620 1.240 RESID 148 (Q): HA 4.360 4.360 4.481 -0.121 RESID 148 (Q): C 174.800 174.800 173.793 1.007 RESID 148 (Q): CA 56.760 56.760 55.114 1.647 RESID 148 (Q): CB 28.820 28.820 31.776 -2.956 RESID 148 (Q): H 7.540 7.540 7.732 -0.192 N HA C CA CB H RESID 105 (G): -0.424 ----- -0.777 0.847 ----- 0.658 RESID 106 (D): -1.318 -0.056 0.311 0.514 -0.369 0.420 RESID 107 (V): -0.065 -0.258 -0.998 1.385 2.654 -0.035 RESID 108 (V): -3.313 0.393 -0.327 -1.180 1.720 -0.543 RESID 109 (Y): -0.154 -0.413 -0.459 1.733 3.648 0.853 RESID 110 (T): -4.644 0.831 -1.335 -1.163 2.066 -0.115 RESID 111 (L): -2.625 0.272 -1.351 -1.190 3.581 0.573 RESID 112 (N): 0.337 0.756 -0.087 -1.317 1.647 0.195 RESID 113 (I): -1.226 0.083 -1.645 0.802 4.400 1.143 RESID 114 (R): -0.654 0.462 0.337 -0.156 0.257 0.090 RESID 115 (G): 2.210 ----- -0.405 0.607 ----- 0.512 RESID 116 (K): 3.446 -0.386 -0.175 1.094 0.467 0.003 RESID 117 (R): 0.158 -0.296 -0.201 0.098 0.258 -0.076 RESID 118 (K): 0.764 -0.304 -1.080 0.289 -0.579 0.042 RESID 119 (F): -1.568 -0.086 -1.118 -0.232 -0.276 -0.058 RESID 120 (E): -1.439 -0.373 0.921 -0.131 -0.174 -0.493 RESID 121 (K): 0.433 0.055 0.474 0.857 0.045 0.067 RESID 122 (V): 1.493 0.134 -0.637 0.242 0.424 0.490 RESID 123 (K): 1.387 -0.042 -1.206 0.767 0.962 0.621 RESID 124 (E): -0.408 -0.010 -0.955 0.107 0.685 -0.091 RESID 125 (Y): 0.136 -0.115 -0.936 0.498 0.281 0.090 RESID 126 (K): -0.783 -0.406 -0.205 1.229 1.272 0.122 RESID 127 (E): -2.041 -0.058 1.049 0.148 -0.802 0.683 RESID 128 (A): 2.642 -0.099 -0.595 0.161 -0.687 0.614 RESID 129 (L): -1.331 0.062 2.355 -0.119 -0.468 -0.449 RESID 130 (D): 1.558 -0.424 0.902 0.299 -1.175 0.523 RESID 131 (L): 3.253 0.224 0.189 1.284 -0.526 -0.082 RESID 132 (L): 0.132 -0.201 -0.419 0.113 0.644 -0.436 RESID 133 (D): -0.577 -0.019 0.150 0.472 0.402 -0.663 RESID 134 (Y): 1.557 -0.332 1.109 0.586 1.936 0.063 RESID 135 (V): -3.577 0.166 -0.440 0.256 0.848 -0.104 RESID 136 (Q): 1.467 0.146 ----- -0.276 0.102 0.190 RESID 137 (P): ----- -0.120 1.007 0.665 0.242 ----- RESID 138 (D): -2.136 -0.146 0.443 -0.453 -0.808 0.048 RESID 139 (V): 6.550 0.072 0.261 0.003 0.573 0.134 RESID 140 (K): -2.053 -0.229 0.105 0.397 0.075 -0.167 RESID 141 (K): -0.977 -0.106 -0.517 -0.060 0.140 0.599 RESID 142 (A): 1.698 -0.349 1.491 0.761 -0.364 -0.420 RESID 143 (C): 2.255 -1.240 1.080 1.499 -1.565 -0.101 RESID 144 (C): -0.090 0.249 1.262 -1.116 -1.214 -0.637 RESID 145 (Q): 3.886 -0.310 2.180 1.833 0.003 0.472 RESID 146 (R): -2.807 -0.209 -0.129 0.200 -2.356 -0.305 RESID 147 (N): 1.471 -0.110 -0.125 1.081 0.630 -0.760 RESID 148 (Q): 1.240 -0.121 1.007 1.647 -2.956 -0.192 DATA CS_STAT_INFO N RMS: 2.146 ppm Count: 44 Average Difference: -0.062 +/- 2.170 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 47 Average Difference: 0.038 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 44 Average Difference: -0.036 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 45 Average Difference: -0.363 +/- 0.793 ppm DATA CS_STAT_INFO CB RMS: 1.501 ppm Count: 43 Average Difference: -0.400 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 44 Average Difference: -0.081 +/- 0.436 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 124.956 -2.076 RESID 104 (D): HA 4.660 4.660 4.674 -0.014 RESID 104 (D): C 177.260 177.260 175.406 1.854 RESID 104 (D): CA 55.220 55.220 54.065 1.155 RESID 104 (D): CB 41.090 41.090 40.136 0.954 RESID 104 (D): H 8.710 8.710 8.461 0.249 RESID 105 (G): N 107.920 107.920 107.873 0.047 RESID 105 (G): C 174.010 174.010 174.610 -0.600 RESID 105 (G): CA 45.830 45.830 45.332 0.498 RESID 105 (G): H 8.400 8.400 7.893 0.507 RESID 106 (D): N 119.480 119.480 119.803 -0.323 RESID 106 (D): HA 4.730 4.730 4.787 -0.057 RESID 106 (D): C 175.680 175.680 175.277 0.403 RESID 106 (D): CA 54.110 54.110 53.493 0.617 RESID 106 (D): CB 41.630 41.630 41.697 -0.067 RESID 106 (D): H 8.150 8.150 8.338 -0.188 RESID 107 (V): N 121.270 121.270 120.774 0.496 RESID 107 (V): HA 3.830 3.830 4.125 -0.295 RESID 107 (V): C 174.160 174.160 175.312 -1.152 RESID 107 (V): CA 62.560 62.560 61.553 1.007 RESID 107 (V): CB 33.030 33.030 32.198 0.832 RESID 107 (V): H 7.600 7.600 7.535 0.065 RESID 108 (V): N 124.760 124.760 128.680 -3.920 RESID 108 (V): HA 4.240 4.240 3.897 0.343 RESID 108 (V): C 175.140 175.140 175.864 -0.724 RESID 108 (V): CA 61.980 61.980 63.148 -1.168 RESID 108 (V): CB 32.750 32.750 31.323 1.427 RESID 108 (V): H 7.960 7.960 8.550 -0.590 RESID 109 (Y): N 128.530 128.530 128.559 -0.029 RESID 109 (Y): HA 4.290 4.290 4.739 -0.449 RESID 109 (Y): C 175.140 175.140 175.729 -0.589 RESID 109 (Y): CA 57.050 57.050 55.710 1.340 RESID 109 (Y): CB 41.490 41.490 37.856 3.634 RESID 109 (Y): H 9.110 9.110 8.349 0.761 RESID 110 (T): N 116.180 116.180 121.048 -4.868 RESID 110 (T): HA 5.170 5.170 4.343 0.827 RESID 110 (T): C 173.440 173.440 174.546 -1.106 RESID 110 (T): CA 61.780 61.780 62.793 -1.013 RESID 110 (T): CB 71.530 71.530 69.500 2.030 RESID 110 (T): H 8.430 8.430 8.522 -0.092 RESID 111 (L): N 126.460 126.460 129.129 -2.669 RESID 111 (L): HA 4.870 4.870 4.582 0.288 RESID 111 (L): C 174.090 174.090 175.366 -1.276 RESID 111 (L): CA 53.310 53.310 54.461 -1.151 RESID 111 (L): CB 46.980 46.980 43.467 3.513 RESID 111 (L): H 9.030 9.030 8.487 0.543 RESID 112 (N): N 124.480 124.480 124.016 0.464 RESID 112 (N): HA 5.530 5.530 4.771 0.759 RESID 112 (N): C 174.960 174.960 175.063 -0.103 RESID 112 (N): CA 52.450 52.450 53.906 -1.456 RESID 112 (N): CB 40.080 40.080 38.590 1.490 RESID 112 (N): H 8.900 8.900 8.687 0.213 RESID 113 (I): N 123.500 123.500 124.970 -1.470 RESID 113 (I): HA 4.290 4.290 4.233 0.057 RESID 113 (I): C 173.790 173.790 175.418 -1.628 RESID 113 (I): CA 61.380 61.380 60.493 0.887 RESID 113 (I): CB 42.860 42.860 38.592 4.268 RESID 113 (I): H 9.460 9.460 8.429 1.031 RESID 114 (R): N 127.930 127.930 128.524 -0.594 RESID 114 (R): HA 4.810 4.810 4.313 0.497 RESID 114 (R): C 176.060 176.060 175.684 0.376 RESID 114 (R): CA 56.130 56.130 56.367 -0.237 RESID 114 (R): CB 31.110 31.110 30.828 0.282 RESID 114 (R): H 8.880 8.880 8.825 0.055 RESID 115 (G): N 115.780 115.780 112.670 3.110 RESID 115 (G): C 173.490 173.490 174.133 -0.643 RESID 115 (G): CA 44.900 44.900 44.298 0.602 RESID 115 (G): H 8.890 8.890 8.356 0.534 RESID 116 (K): N 128.040 128.040 124.769 3.271 RESID 116 (K): HA 3.600 3.600 3.927 -0.327 RESID 116 (K): C 177.760 177.760 177.832 -0.072 RESID 116 (K): CA 60.420 60.420 59.324 1.096 RESID 116 (K): CB 33.130 33.130 32.686 0.444 RESID 116 (K): H 8.650 8.650 8.653 -0.003 RESID 117 (R): N 118.160 118.160 117.763 0.397 RESID 117 (R): HA 4.060 4.060 4.374 -0.314 RESID 117 (R): C 179.040 179.040 179.240 -0.200 RESID 117 (R): CA 58.950 58.950 58.599 0.352 RESID 117 (R): CB 29.320 29.320 29.125 0.195 RESID 117 (R): H 8.630 8.630 8.670 -0.040 RESID 118 (K): N 120.150 120.150 119.995 0.155 RESID 118 (K): HA 3.770 3.770 4.092 -0.322 RESID 118 (K): C 177.890 177.890 178.898 -1.008 RESID 118 (K): CA 59.890 59.890 59.542 0.348 RESID 118 (K): CB 31.440 31.440 32.013 -0.573 RESID 118 (K): H 8.030 8.030 7.961 0.069 RESID 119 (F): N 119.160 119.160 119.958 -0.798 RESID 119 (F): HA 3.990 3.990 4.085 -0.095 RESID 119 (F): C 176.080 176.080 177.195 -1.115 RESID 119 (F): CA 61.560 61.560 61.539 0.021 RESID 119 (F): CB 38.780 38.780 39.164 -0.385 RESID 119 (F): H 8.400 8.400 8.756 -0.356 RESID 120 (E): N 117.300 117.300 117.640 -0.340 RESID 120 (E): HA 3.410 3.410 3.754 -0.344 RESID 120 (E): C 179.920 179.920 178.738 1.182 RESID 120 (E): CA 59.780 59.780 59.757 0.023 RESID 120 (E): CB 29.140 29.140 29.182 -0.042 RESID 120 (E): H 8.380 8.380 8.668 -0.288 RESID 121 (K): N 119.680 119.680 119.129 0.551 RESID 121 (K): HA 4.110 4.110 4.003 0.107 RESID 121 (K): C 179.630 179.630 179.003 0.627 RESID 121 (K): CA 60.060 60.060 59.284 0.776 RESID 121 (K): CB 32.630 32.630 32.368 0.262 RESID 121 (K): H 7.610 7.610 7.496 0.114 RESID 122 (V): N 121.190 121.190 118.965 2.225 RESID 122 (V): HA 3.710 3.710 3.684 0.026 RESID 122 (V): C 177.170 177.170 177.801 -0.631 RESID 122 (V): CA 66.660 66.660 65.851 0.809 RESID 122 (V): CB 31.620 31.620 30.506 1.114 RESID 122 (V): H 8.360 8.360 7.782 0.578 RESID 123 (K): N 120.870 120.870 120.415 0.455 RESID 123 (K): HA 3.640 3.640 3.636 0.004 RESID 123 (K): C 177.230 177.230 178.422 -1.192 RESID 123 (K): CA 60.140 60.140 59.702 0.438 RESID 123 (K): CB 32.140 32.140 31.356 0.784 RESID 123 (K): H 8.980 8.980 8.453 0.527 RESID 124 (E): N 118.340 118.340 119.026 -0.686 RESID 124 (E): HA 4.020 4.020 4.045 -0.025 RESID 124 (E): C 177.850 177.850 178.787 -0.937 RESID 124 (E): CA 59.610 59.610 59.121 0.489 RESID 124 (E): CB 29.920 29.920 29.470 0.450 RESID 124 (E): H 7.620 7.620 7.604 0.016 RESID 125 (Y): N 119.830 119.830 121.030 -1.200 RESID 125 (Y): HA 4.160 4.160 4.223 -0.063 RESID 125 (Y): C 176.300 176.300 177.210 -0.910 RESID 125 (Y): CA 59.940 59.940 59.571 0.369 RESID 125 (Y): CB 38.590 38.590 38.425 0.165 RESID 125 (Y): H 7.470 7.470 7.716 -0.246 RESID 126 (K): N 119.020 119.020 119.694 -0.674 RESID 126 (K): HA 3.350 3.350 3.763 -0.412 RESID 126 (K): C 178.540 178.540 178.779 -0.239 RESID 126 (K): CA 60.590 60.590 59.337 1.253 RESID 126 (K): CB 32.820 32.820 31.561 1.259 RESID 126 (K): H 8.430 8.430 8.538 -0.108 RESID 127 (E): N 118.370 118.370 120.691 -2.321 RESID 127 (E): HA 3.920 3.920 3.990 -0.070 RESID 127 (E): C 179.970 179.970 178.935 1.035 RESID 127 (E): CA 59.490 59.490 59.297 0.193 RESID 127 (E): CB 28.750 28.750 29.569 -0.819 RESID 127 (E): H 8.830 8.830 8.206 0.624 RESID 128 (A): N 125.230 125.230 122.829 2.401 RESID 128 (A): HA 4.030 4.030 4.113 -0.083 RESID 128 (A): C 179.300 179.300 179.868 -0.568 RESID 128 (A): CA 55.260 55.260 55.169 0.091 RESID 128 (A): CB 17.710 17.710 18.400 -0.690 RESID 128 (A): H 8.320 8.320 8.102 0.218 RESID 129 (L): N 117.660 117.660 118.686 -1.026 RESID 129 (L): HA 3.920 3.920 3.835 0.085 RESID 129 (L): C 181.420 181.420 178.977 2.443 RESID 129 (L): CA 57.740 57.740 58.088 -0.348 RESID 129 (L): CB 40.870 40.870 41.325 -0.455 RESID 129 (L): H 8.020 8.020 8.545 -0.525 RESID 130 (D): N 120.490 120.490 119.073 1.417 RESID 130 (D): HA 3.980 3.980 4.386 -0.406 RESID 130 (D): C 179.040 179.040 178.210 0.830 RESID 130 (D): CA 57.590 57.590 57.290 0.300 RESID 130 (D): CB 39.720 39.720 40.769 -1.049 RESID 130 (D): H 8.670 8.670 8.366 0.304 RESID 131 (L): N 123.210 123.210 119.809 3.401 RESID 131 (L): HA 4.540 4.540 4.295 0.245 RESID 131 (L): C 178.990 178.990 178.826 0.164 RESID 131 (L): CA 58.080 58.080 56.723 1.357 RESID 131 (L): CB 41.520 41.520 41.983 -0.463 RESID 131 (L): H 7.780 7.780 7.878 -0.098 RESID 132 (L): N 119.200 119.200 120.486 -1.286 RESID 132 (L): HA 3.820 3.820 3.910 -0.090 RESID 132 (L): C 178.140 178.140 177.934 0.206 RESID 132 (L): CA 58.130 58.130 58.213 -0.083 RESID 132 (L): CB 42.400 42.400 41.840 0.561 RESID 132 (L): H 7.820 7.820 8.276 -0.456 RESID 133 (D): N 114.800 114.800 115.283 -0.483 RESID 133 (D): HA 4.610 4.610 4.612 -0.002 RESID 133 (D): C 176.460 176.460 175.677 0.783 RESID 133 (D): CA 55.550 55.550 54.798 0.752 RESID 133 (D): CB 41.780 41.780 40.833 0.947 RESID 133 (D): H 7.120 7.120 7.937 -0.817 RESID 134 (Y): N 121.170 121.170 119.380 1.790 RESID 134 (Y): HA 4.290 4.290 4.638 -0.348 RESID 134 (Y): C 176.620 176.620 174.940 1.680 RESID 134 (Y): CA 60.290 60.290 59.520 0.770 RESID 134 (Y): CB 42.990 42.990 40.993 1.997 RESID 134 (Y): H 7.850 7.850 7.718 0.132 RESID 135 (V): N 113.290 113.290 117.723 -4.433 RESID 135 (V): HA 4.000 4.000 3.743 0.257 RESID 135 (V): C 175.310 175.310 175.745 -0.435 RESID 135 (V): CA 62.040 62.040 61.828 0.212 RESID 135 (V): CB 33.060 33.060 31.760 1.300 RESID 135 (V): H 7.730 7.730 7.832 -0.102 RESID 136 (Q): N 122.110 122.110 120.279 1.831 RESID 136 (Q): HA 4.430 4.430 4.341 0.089 RESID 136 (Q): CA 54.780 54.780 54.520 0.260 RESID 136 (Q): CB 28.230 28.230 27.975 0.255 RESID 136 (Q): H 8.560 8.560 8.333 0.227 RESID 137 (P): HA 4.160 4.160 4.209 -0.049 RESID 137 (P): C 178.590 178.590 177.711 0.879 RESID 137 (P): CA 66.080 66.080 65.594 0.486 RESID 137 (P): CB 32.150 32.150 31.881 0.269 RESID 138 (D): N 115.890 115.890 118.064 -2.174 RESID 138 (D): HA 4.350 4.350 4.488 -0.138 RESID 138 (D): C 178.830 178.830 178.478 0.352 RESID 138 (D): CA 56.960 56.960 57.457 -0.497 RESID 138 (D): CB 39.400 39.400 40.263 -0.863 RESID 138 (D): H 8.870 8.870 8.721 0.149 RESID 139 (V): N 123.900 123.900 117.478 6.422 RESID 139 (V): HA 3.890 3.890 3.872 0.018 RESID 139 (V): C 177.550 177.550 177.414 0.136 RESID 139 (V): CA 65.570 65.570 65.864 -0.294 RESID 139 (V): CB 31.970 31.970 30.918 1.052 RESID 139 (V): H 7.530 7.530 7.576 -0.046 RESID 140 (K): N 118.910 118.910 121.258 -2.348 RESID 140 (K): HA 3.790 3.790 4.057 -0.267 RESID 140 (K): C 179.180 179.180 179.002 0.178 RESID 140 (K): CA 60.380 60.380 59.940 0.440 RESID 140 (K): CB 32.080 32.080 32.025 0.055 RESID 140 (K): H 7.320 7.320 7.466 -0.146 RESID 141 (K): N 119.300 119.300 120.101 -0.801 RESID 141 (K): HA 3.980 3.980 4.027 -0.047 RESID 141 (K): C 178.440 178.440 178.883 -0.443 RESID 141 (K): CA 59.420 59.420 59.633 -0.214 RESID 141 (K): CB 32.480 32.480 32.244 0.236 RESID 141 (K): H 8.130 8.130 7.554 0.576 RESID 142 (A): N 122.910 122.910 121.456 1.454 RESID 142 (A): HA 4.090 4.090 4.133 -0.043 RESID 142 (A): C 180.100 180.100 178.893 1.207 RESID 142 (A): CA 55.000 55.000 54.839 0.161 RESID 142 (A): CB 18.180 18.180 18.132 0.048 RESID 142 (A): H 7.710 7.710 8.208 -0.498 RESID 143 (C): N 119.360 119.360 116.518 2.842 RESID 143 (C): HA 3.010 3.010 4.137 -1.127 RESID 143 (C): C 177.340 177.340 176.625 0.715 RESID 143 (C): CA 62.130 62.130 61.896 0.234 RESID 143 (C): CB 26.200 26.200 27.801 -1.601 RESID 143 (C): H 8.080 8.080 8.402 -0.322 RESID 144 (C): N 118.740 118.740 118.557 0.183 RESID 144 (C): HA 4.270 4.270 4.145 0.125 RESID 144 (C): C 177.900 177.900 174.725 3.175 RESID 144 (C): CA 62.730 62.730 62.962 -0.232 RESID 144 (C): CB 26.380 26.380 27.941 -1.561 RESID 144 (C): H 8.030 8.030 7.993 0.037 RESID 145 (Q): N 119.020 119.020 114.481 4.539 RESID 145 (Q): HA 4.040 4.040 4.400 -0.360 RESID 145 (Q): C 178.480 178.480 175.885 2.595 RESID 145 (Q): CA 58.770 58.770 56.050 2.720 RESID 145 (Q): CB 28.430 28.430 28.582 -0.152 RESID 145 (Q): H 8.150 8.150 7.281 0.869 RESID 146 (R): N 118.880 118.880 121.949 -3.069 RESID 146 (R): HA 4.200 4.200 4.446 -0.246 RESID 146 (R): C 177.030 177.030 177.032 -0.002 RESID 146 (R): CA 57.560 57.560 57.425 0.135 RESID 146 (R): CB 29.870 29.870 32.342 -2.472 RESID 146 (R): H 7.870 7.870 8.380 -0.510 RESID 147 (N): N 115.040 115.040 113.071 1.969 RESID 147 (N): HA 4.710 4.710 4.832 -0.122 RESID 147 (N): C 174.370 174.370 174.716 -0.346 RESID 147 (N): CA 54.340 54.340 53.110 1.230 RESID 147 (N): CB 40.880 40.880 40.701 0.179 RESID 147 (N): H 7.560 7.560 8.161 -0.601 RESID 148 (Q): N 121.860 121.860 120.932 0.928 RESID 148 (Q): HA 4.360 4.360 4.703 -0.343 RESID 148 (Q): C 174.800 174.800 174.087 0.713 RESID 148 (Q): CA 56.760 56.760 54.991 1.769 RESID 148 (Q): CB 28.820 28.820 31.989 -3.169 RESID 148 (Q): H 7.540 7.540 7.814 -0.274 N HA C CA CB H RESID 105 (G): 0.047 ----- -0.600 0.498 ----- 0.507 RESID 106 (D): -0.323 -0.057 0.403 0.617 -0.067 -0.188 RESID 107 (V): 0.496 -0.295 -1.152 1.007 0.832 0.065 RESID 108 (V): -3.920 0.343 -0.724 -1.168 1.427 -0.590 RESID 109 (Y): -0.029 -0.449 -0.589 1.340 3.634 0.761 RESID 110 (T): -4.868 0.827 -1.106 -1.013 2.030 -0.092 RESID 111 (L): -2.669 0.288 -1.276 -1.151 3.513 0.543 RESID 112 (N): 0.464 0.759 -0.103 -1.456 1.490 0.213 RESID 113 (I): -1.470 0.057 -1.628 0.887 4.268 1.031 RESID 114 (R): -0.594 0.497 0.376 -0.237 0.282 0.055 RESID 115 (G): 3.110 ----- -0.643 0.602 ----- 0.534 RESID 116 (K): 3.271 -0.327 -0.072 1.096 0.444 -0.003 RESID 117 (R): 0.397 -0.314 -0.200 0.352 0.195 -0.040 RESID 118 (K): 0.155 -0.322 -1.008 0.348 -0.573 0.069 RESID 119 (F): -0.798 -0.095 -1.115 0.021 -0.385 -0.356 RESID 120 (E): -0.340 -0.344 1.182 0.023 -0.042 -0.288 RESID 121 (K): 0.551 0.107 0.627 0.776 0.262 0.114 RESID 122 (V): 2.225 0.026 -0.631 0.809 1.114 0.578 RESID 123 (K): 0.455 0.004 -1.192 0.438 0.784 0.527 RESID 124 (E): -0.686 -0.025 -0.937 0.489 0.450 0.016 RESID 125 (Y): -1.200 -0.063 -0.910 0.369 0.165 -0.246 RESID 126 (K): -0.674 -0.412 -0.239 1.253 1.259 -0.108 RESID 127 (E): -2.321 -0.070 1.035 0.193 -0.819 0.624 RESID 128 (A): 2.401 -0.083 -0.568 0.091 -0.690 0.218 RESID 129 (L): -1.026 0.085 2.443 -0.348 -0.455 -0.525 RESID 130 (D): 1.417 -0.406 0.830 0.300 -1.049 0.304 RESID 131 (L): 3.401 0.245 0.164 1.357 -0.463 -0.098 RESID 132 (L): -1.286 -0.090 0.206 -0.083 0.561 -0.456 RESID 133 (D): -0.483 -0.002 0.783 0.752 0.947 -0.817 RESID 134 (Y): 1.790 -0.348 1.680 0.770 1.997 0.132 RESID 135 (V): -4.433 0.257 -0.435 0.212 1.300 -0.102 RESID 136 (Q): 1.831 0.089 ----- 0.260 0.255 0.227 RESID 137 (P): ----- -0.049 0.879 0.486 0.269 ----- RESID 138 (D): -2.174 -0.138 0.352 -0.497 -0.863 0.149 RESID 139 (V): 6.422 0.018 0.136 -0.294 1.052 -0.046 RESID 140 (K): -2.348 -0.267 0.178 0.440 0.055 -0.146 RESID 141 (K): -0.801 -0.047 -0.443 -0.214 0.236 0.576 RESID 142 (A): 1.454 -0.043 1.207 0.161 0.048 -0.498 RESID 143 (C): 2.842 -1.127 0.715 0.234 -1.601 -0.322 RESID 144 (C): 0.183 0.125 3.175 -0.232 -1.561 0.037 RESID 145 (Q): 4.539 -0.360 2.595 2.720 -0.152 0.869 RESID 146 (R): -3.069 -0.246 -0.002 0.135 -2.472 -0.510 RESID 147 (N): 1.969 -0.122 -0.346 1.230 0.179 -0.601 RESID 148 (Q): 0.928 -0.343 0.713 1.769 -3.169 -0.274 DATA CS_STAT_INFO N RMS: 2.305 ppm Count: 44 Average Difference: -0.063 +/- 2.330 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 47 Average Difference: 0.044 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 44 Average Difference: -0.128 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 0.857 ppm Count: 45 Average Difference: -0.367 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 43 Average Difference: -0.364 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 44 Average Difference: -0.048 +/- 0.425 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 126.529 -3.649 RESID 104 (D): HA 4.660 4.660 4.568 0.092 RESID 104 (D): C 177.260 177.260 175.625 1.635 RESID 104 (D): CA 55.220 55.220 54.486 0.734 RESID 104 (D): CB 41.090 41.090 39.749 1.341 RESID 104 (D): H 8.710 8.710 8.790 -0.080 RESID 105 (G): N 107.920 107.920 107.346 0.574 RESID 105 (G): C 174.010 174.010 174.950 -0.940 RESID 105 (G): CA 45.830 45.830 45.097 0.733 RESID 105 (G): H 8.400 8.400 7.834 0.566 RESID 106 (D): N 119.480 119.480 120.786 -1.306 RESID 106 (D): HA 4.730 4.730 4.727 0.003 RESID 106 (D): C 175.680 175.680 175.849 -0.169 RESID 106 (D): CA 54.110 54.110 53.886 0.224 RESID 106 (D): CB 41.630 41.630 42.237 -0.607 RESID 106 (D): H 8.150 8.150 7.732 0.418 RESID 107 (V): N 121.270 121.270 121.285 -0.015 RESID 107 (V): HA 3.830 3.830 4.045 -0.215 RESID 107 (V): C 174.160 174.160 175.346 -1.186 RESID 107 (V): CA 62.560 62.560 61.930 0.630 RESID 107 (V): CB 33.030 33.030 31.002 2.028 RESID 107 (V): H 7.600 7.600 7.707 -0.107 RESID 108 (V): N 124.760 124.760 128.451 -3.691 RESID 108 (V): HA 4.240 4.240 3.886 0.354 RESID 108 (V): C 175.140 175.140 175.685 -0.545 RESID 108 (V): CA 61.980 61.980 63.309 -1.329 RESID 108 (V): CB 32.750 32.750 31.125 1.625 RESID 108 (V): H 7.960 7.960 8.349 -0.389 RESID 109 (Y): N 128.530 128.530 128.917 -0.387 RESID 109 (Y): HA 4.290 4.290 4.696 -0.406 RESID 109 (Y): C 175.140 175.140 175.562 -0.422 RESID 109 (Y): CA 57.050 57.050 55.452 1.598 RESID 109 (Y): CB 41.490 41.490 37.788 3.702 RESID 109 (Y): H 9.110 9.110 8.325 0.785 RESID 110 (T): N 116.180 116.180 120.743 -4.563 RESID 110 (T): HA 5.170 5.170 4.334 0.836 RESID 110 (T): C 173.440 173.440 174.805 -1.365 RESID 110 (T): CA 61.780 61.780 63.006 -1.226 RESID 110 (T): CB 71.530 71.530 69.417 2.113 RESID 110 (T): H 8.430 8.430 8.519 -0.089 RESID 111 (L): N 126.460 126.460 128.845 -2.385 RESID 111 (L): HA 4.870 4.870 4.613 0.257 RESID 111 (L): C 174.090 174.090 175.373 -1.283 RESID 111 (L): CA 53.310 53.310 54.549 -1.239 RESID 111 (L): CB 46.980 46.980 43.450 3.530 RESID 111 (L): H 9.030 9.030 8.447 0.583 RESID 112 (N): N 124.480 124.480 123.571 0.909 RESID 112 (N): HA 5.530 5.530 4.742 0.788 RESID 112 (N): C 174.960 174.960 175.097 -0.137 RESID 112 (N): CA 52.450 52.450 53.908 -1.458 RESID 112 (N): CB 40.080 40.080 38.462 1.618 RESID 112 (N): H 8.900 8.900 8.651 0.249 RESID 113 (I): N 123.500 123.500 124.657 -1.157 RESID 113 (I): HA 4.290 4.290 4.225 0.065 RESID 113 (I): C 173.790 173.790 175.406 -1.616 RESID 113 (I): CA 61.380 61.380 60.474 0.907 RESID 113 (I): CB 42.860 42.860 38.450 4.410 RESID 113 (I): H 9.460 9.460 8.397 1.063 RESID 114 (R): N 127.930 127.930 127.643 0.287 RESID 114 (R): HA 4.810 4.810 4.330 0.480 RESID 114 (R): C 176.060 176.060 176.101 -0.041 RESID 114 (R): CA 56.130 56.130 56.638 -0.508 RESID 114 (R): CB 31.110 31.110 30.805 0.305 RESID 114 (R): H 8.880 8.880 8.718 0.162 RESID 115 (G): N 115.780 115.780 113.537 2.243 RESID 115 (G): C 173.490 173.490 174.146 -0.656 RESID 115 (G): CA 44.900 44.900 44.385 0.515 RESID 115 (G): H 8.890 8.890 8.280 0.610 RESID 116 (K): N 128.040 128.040 124.557 3.483 RESID 116 (K): HA 3.600 3.600 3.972 -0.372 RESID 116 (K): C 177.760 177.760 177.897 -0.137 RESID 116 (K): CA 60.420 60.420 59.297 1.123 RESID 116 (K): CB 33.130 33.130 32.680 0.450 RESID 116 (K): H 8.650 8.650 8.646 0.004 RESID 117 (R): N 118.160 118.160 117.852 0.308 RESID 117 (R): HA 4.060 4.060 4.342 -0.282 RESID 117 (R): C 179.040 179.040 179.273 -0.233 RESID 117 (R): CA 58.950 58.950 58.737 0.213 RESID 117 (R): CB 29.320 29.320 29.108 0.211 RESID 117 (R): H 8.630 8.630 8.728 -0.098 RESID 118 (K): N 120.150 120.150 119.740 0.410 RESID 118 (K): HA 3.770 3.770 4.095 -0.325 RESID 118 (K): C 177.890 177.890 178.869 -0.979 RESID 118 (K): CA 59.890 59.890 59.521 0.369 RESID 118 (K): CB 31.440 31.440 32.001 -0.561 RESID 118 (K): H 8.030 8.030 7.948 0.082 RESID 119 (F): N 119.160 119.160 120.807 -1.647 RESID 119 (F): HA 3.990 3.990 4.065 -0.075 RESID 119 (F): C 176.080 176.080 177.280 -1.200 RESID 119 (F): CA 61.560 61.560 61.848 -0.288 RESID 119 (F): CB 38.780 38.780 39.069 -0.289 RESID 119 (F): H 8.400 8.400 8.420 -0.020 RESID 120 (E): N 117.300 117.300 117.909 -0.609 RESID 120 (E): HA 3.410 3.410 3.841 -0.431 RESID 120 (E): C 179.920 179.920 179.014 0.906 RESID 120 (E): CA 59.780 59.780 59.843 -0.063 RESID 120 (E): CB 29.140 29.140 29.181 -0.041 RESID 120 (E): H 8.380 8.380 9.030 -0.650 RESID 121 (K): N 119.680 119.680 119.214 0.466 RESID 121 (K): HA 4.110 4.110 4.044 0.066 RESID 121 (K): C 179.630 179.630 179.122 0.508 RESID 121 (K): CA 60.060 60.060 59.101 0.959 RESID 121 (K): CB 32.630 32.630 32.425 0.205 RESID 121 (K): H 7.610 7.610 7.497 0.113 RESID 122 (V): N 121.190 121.190 119.627 1.563 RESID 122 (V): HA 3.710 3.710 3.611 0.099 RESID 122 (V): C 177.170 177.170 177.783 -0.613 RESID 122 (V): CA 66.660 66.660 66.583 0.077 RESID 122 (V): CB 31.620 31.620 30.907 0.713 RESID 122 (V): H 8.360 8.360 7.858 0.502 RESID 123 (K): N 120.870 120.870 119.902 0.968 RESID 123 (K): HA 3.640 3.640 3.536 0.104 RESID 123 (K): C 177.230 177.230 178.371 -1.141 RESID 123 (K): CA 60.140 60.140 59.603 0.537 RESID 123 (K): CB 32.140 32.140 31.407 0.733 RESID 123 (K): H 8.980 8.980 8.406 0.574 RESID 124 (E): N 118.340 118.340 118.675 -0.335 RESID 124 (E): HA 4.020 4.020 4.059 -0.039 RESID 124 (E): C 177.850 177.850 178.765 -0.915 RESID 124 (E): CA 59.610 59.610 58.858 0.752 RESID 124 (E): CB 29.920 29.920 29.640 0.280 RESID 124 (E): H 7.620 7.620 7.625 -0.005 RESID 125 (Y): N 119.830 119.830 121.308 -1.478 RESID 125 (Y): HA 4.160 4.160 4.208 -0.048 RESID 125 (Y): C 176.300 176.300 177.184 -0.884 RESID 125 (Y): CA 59.940 59.940 59.606 0.334 RESID 125 (Y): CB 38.590 38.590 38.360 0.230 RESID 125 (Y): H 7.470 7.470 7.805 -0.335 RESID 126 (K): N 119.020 119.020 119.478 -0.458 RESID 126 (K): HA 3.350 3.350 3.731 -0.381 RESID 126 (K): C 178.540 178.540 178.822 -0.282 RESID 126 (K): CA 60.590 60.590 59.419 1.171 RESID 126 (K): CB 32.820 32.820 31.567 1.253 RESID 126 (K): H 8.430 8.430 8.534 -0.104 RESID 127 (E): N 118.370 118.370 120.368 -1.998 RESID 127 (E): HA 3.920 3.920 3.983 -0.063 RESID 127 (E): C 179.970 179.970 178.849 1.121 RESID 127 (E): CA 59.490 59.490 59.753 -0.263 RESID 127 (E): CB 28.750 28.750 29.628 -0.878 RESID 127 (E): H 8.830 8.830 7.985 0.845 RESID 128 (A): N 125.230 125.230 122.749 2.481 RESID 128 (A): HA 4.030 4.030 4.116 -0.086 RESID 128 (A): C 179.300 179.300 180.050 -0.750 RESID 128 (A): CA 55.260 55.260 55.217 0.043 RESID 128 (A): CB 17.710 17.710 18.383 -0.673 RESID 128 (A): H 8.320 8.320 8.069 0.251 RESID 129 (L): N 117.660 117.660 118.699 -1.039 RESID 129 (L): HA 3.920 3.920 3.880 0.040 RESID 129 (L): C 181.420 181.420 179.064 2.356 RESID 129 (L): CA 57.740 57.740 58.004 -0.264 RESID 129 (L): CB 40.870 40.870 41.367 -0.497 RESID 129 (L): H 8.020 8.020 8.544 -0.524 RESID 130 (D): N 120.490 120.490 119.380 1.110 RESID 130 (D): HA 3.980 3.980 4.372 -0.392 RESID 130 (D): C 179.040 179.040 178.258 0.782 RESID 130 (D): CA 57.590 57.590 57.259 0.331 RESID 130 (D): CB 39.720 39.720 40.756 -1.036 RESID 130 (D): H 8.670 8.670 8.297 0.373 RESID 131 (L): N 123.210 123.210 119.880 3.330 RESID 131 (L): HA 4.540 4.540 4.278 0.262 RESID 131 (L): C 178.990 178.990 178.845 0.145 RESID 131 (L): CA 58.080 58.080 56.958 1.123 RESID 131 (L): CB 41.520 41.520 41.990 -0.471 RESID 131 (L): H 7.780 7.780 8.014 -0.234 RESID 132 (L): N 119.200 119.200 119.701 -0.501 RESID 132 (L): HA 3.820 3.820 3.921 -0.101 RESID 132 (L): C 178.140 178.140 178.016 0.124 RESID 132 (L): CA 58.130 58.130 58.066 0.064 RESID 132 (L): CB 42.400 42.400 41.935 0.465 RESID 132 (L): H 7.820 7.820 8.191 -0.371 RESID 133 (D): N 114.800 114.800 115.980 -1.180 RESID 133 (D): HA 4.610 4.610 4.678 -0.068 RESID 133 (D): C 176.460 176.460 175.542 0.918 RESID 133 (D): CA 55.550 55.550 54.882 0.668 RESID 133 (D): CB 41.780 41.780 40.864 0.916 RESID 133 (D): H 7.120 7.120 7.956 -0.836 RESID 134 (Y): N 121.170 121.170 118.501 2.669 RESID 134 (Y): HA 4.290 4.290 4.648 -0.358 RESID 134 (Y): C 176.620 176.620 174.594 2.026 RESID 134 (Y): CA 60.290 60.290 59.239 1.051 RESID 134 (Y): CB 42.990 42.990 41.163 1.827 RESID 134 (Y): H 7.850 7.850 7.739 0.111 RESID 135 (V): N 113.290 113.290 118.550 -5.260 RESID 135 (V): HA 4.000 4.000 3.874 0.126 RESID 135 (V): C 175.310 175.310 175.607 -0.297 RESID 135 (V): CA 62.040 62.040 61.838 0.202 RESID 135 (V): CB 33.060 33.060 31.868 1.192 RESID 135 (V): H 7.730 7.730 7.864 -0.134 RESID 136 (Q): N 122.110 122.110 120.947 1.163 RESID 136 (Q): HA 4.430 4.430 4.337 0.093 RESID 136 (Q): CA 54.780 54.780 54.445 0.335 RESID 136 (Q): CB 28.230 28.230 28.089 0.141 RESID 136 (Q): H 8.560 8.560 8.308 0.252 RESID 137 (P): HA 4.160 4.160 4.198 -0.038 RESID 137 (P): C 178.590 178.590 177.591 0.999 RESID 137 (P): CA 66.080 66.080 65.292 0.788 RESID 137 (P): CB 32.150 32.150 31.841 0.309 RESID 138 (D): N 115.890 115.890 118.420 -2.530 RESID 138 (D): HA 4.350 4.350 4.504 -0.154 RESID 138 (D): C 178.830 178.830 178.322 0.508 RESID 138 (D): CA 56.960 56.960 57.344 -0.384 RESID 138 (D): CB 39.400 39.400 40.305 -0.905 RESID 138 (D): H 8.870 8.870 8.630 0.240 RESID 139 (V): N 123.900 123.900 116.677 7.223 RESID 139 (V): HA 3.890 3.890 3.883 0.007 RESID 139 (V): C 177.550 177.550 177.162 0.388 RESID 139 (V): CA 65.570 65.570 66.248 -0.678 RESID 139 (V): CB 31.970 31.970 31.300 0.670 RESID 139 (V): H 7.530 7.530 7.929 -0.399 RESID 140 (K): N 118.910 118.910 121.422 -2.512 RESID 140 (K): HA 3.790 3.790 4.077 -0.286 RESID 140 (K): C 179.180 179.180 178.775 0.405 RESID 140 (K): CA 60.380 60.380 60.045 0.335 RESID 140 (K): CB 32.080 32.080 32.066 0.014 RESID 140 (K): H 7.320 7.320 7.371 -0.051 RESID 141 (K): N 119.300 119.300 119.846 -0.546 RESID 141 (K): HA 3.980 3.980 4.027 -0.047 RESID 141 (K): C 178.440 178.440 178.921 -0.481 RESID 141 (K): CA 59.420 59.420 59.687 -0.267 RESID 141 (K): CB 32.480 32.480 32.209 0.271 RESID 141 (K): H 8.130 8.130 7.435 0.695 RESID 142 (A): N 122.910 122.910 121.504 1.406 RESID 142 (A): HA 4.090 4.090 4.354 -0.264 RESID 142 (A): C 180.100 180.100 178.357 1.743 RESID 142 (A): CA 55.000 55.000 54.353 0.646 RESID 142 (A): CB 18.180 18.180 18.553 -0.373 RESID 142 (A): H 7.710 7.710 8.107 -0.397 RESID 143 (C): N 119.360 119.360 116.645 2.715 RESID 143 (C): HA 3.010 3.010 4.186 -1.176 RESID 143 (C): C 177.340 177.340 176.398 0.942 RESID 143 (C): CA 62.130 62.130 62.351 -0.221 RESID 143 (C): CB 26.200 26.200 28.557 -2.357 RESID 143 (C): H 8.080 8.080 8.338 -0.258 RESID 144 (C): N 118.740 118.740 119.654 -0.914 RESID 144 (C): HA 4.270 4.270 4.120 0.150 RESID 144 (C): C 177.900 177.900 175.637 2.263 RESID 144 (C): CA 62.730 62.730 62.319 0.411 RESID 144 (C): CB 26.380 26.380 27.798 -1.418 RESID 144 (C): H 8.030 8.030 8.299 -0.269 RESID 145 (Q): N 119.020 119.020 114.626 4.394 RESID 145 (Q): HA 4.040 4.040 4.421 -0.381 RESID 145 (Q): C 178.480 178.480 176.490 1.990 RESID 145 (Q): CA 58.770 58.770 56.218 2.552 RESID 145 (Q): CB 28.430 28.430 28.659 -0.229 RESID 145 (Q): H 8.150 8.150 7.484 0.666 RESID 146 (R): N 118.880 118.880 122.280 -3.400 RESID 146 (R): HA 4.200 4.200 4.388 -0.188 RESID 146 (R): C 177.030 177.030 177.052 -0.022 RESID 146 (R): CA 57.560 57.560 57.197 0.363 RESID 146 (R): CB 29.870 29.870 32.054 -2.184 RESID 146 (R): H 7.870 7.870 8.257 -0.387 RESID 147 (N): N 115.040 115.040 114.727 0.313 RESID 147 (N): HA 4.710 4.710 4.768 -0.058 RESID 147 (N): C 174.370 174.370 174.121 0.249 RESID 147 (N): CA 54.340 54.340 53.017 1.323 RESID 147 (N): CB 40.880 40.880 40.528 0.352 RESID 147 (N): H 7.560 7.560 8.294 -0.734 RESID 148 (Q): N 121.860 121.860 119.828 2.032 RESID 148 (Q): HA 4.360 4.360 4.498 -0.138 RESID 148 (Q): C 174.800 174.800 174.153 0.647 RESID 148 (Q): CA 56.760 56.760 54.968 1.792 RESID 148 (Q): CB 28.820 28.820 31.830 -3.010 RESID 148 (Q): H 7.540 7.540 7.639 -0.099 N HA C CA CB H RESID 105 (G): 0.574 ----- -0.940 0.733 ----- 0.566 RESID 106 (D): -1.306 0.003 -0.169 0.224 -0.607 0.418 RESID 107 (V): -0.015 -0.215 -1.186 0.630 2.028 -0.107 RESID 108 (V): -3.691 0.354 -0.545 -1.329 1.625 -0.389 RESID 109 (Y): -0.387 -0.406 -0.422 1.598 3.702 0.785 RESID 110 (T): -4.563 0.836 -1.365 -1.226 2.113 -0.089 RESID 111 (L): -2.385 0.257 -1.283 -1.239 3.530 0.583 RESID 112 (N): 0.909 0.788 -0.137 -1.458 1.618 0.249 RESID 113 (I): -1.157 0.065 -1.616 0.907 4.410 1.063 RESID 114 (R): 0.287 0.480 -0.041 -0.508 0.305 0.162 RESID 115 (G): 2.243 ----- -0.656 0.515 ----- 0.610 RESID 116 (K): 3.483 -0.372 -0.137 1.123 0.450 0.004 RESID 117 (R): 0.308 -0.282 -0.233 0.213 0.211 -0.098 RESID 118 (K): 0.410 -0.325 -0.979 0.369 -0.561 0.082 RESID 119 (F): -1.647 -0.075 -1.200 -0.288 -0.289 -0.020 RESID 120 (E): -0.609 -0.431 0.906 -0.063 -0.041 -0.650 RESID 121 (K): 0.466 0.066 0.508 0.959 0.205 0.113 RESID 122 (V): 1.563 0.099 -0.613 0.077 0.713 0.502 RESID 123 (K): 0.968 0.104 -1.141 0.537 0.733 0.574 RESID 124 (E): -0.335 -0.039 -0.915 0.752 0.280 -0.005 RESID 125 (Y): -1.478 -0.048 -0.884 0.334 0.230 -0.335 RESID 126 (K): -0.458 -0.381 -0.282 1.171 1.253 -0.104 RESID 127 (E): -1.998 -0.063 1.121 -0.263 -0.878 0.845 RESID 128 (A): 2.481 -0.086 -0.750 0.043 -0.673 0.251 RESID 129 (L): -1.039 0.040 2.356 -0.264 -0.497 -0.524 RESID 130 (D): 1.110 -0.392 0.782 0.331 -1.036 0.373 RESID 131 (L): 3.330 0.262 0.145 1.123 -0.471 -0.234 RESID 132 (L): -0.501 -0.101 0.124 0.064 0.465 -0.371 RESID 133 (D): -1.180 -0.068 0.918 0.668 0.916 -0.836 RESID 134 (Y): 2.669 -0.358 2.026 1.051 1.827 0.111 RESID 135 (V): -5.260 0.126 -0.297 0.202 1.192 -0.134 RESID 136 (Q): 1.163 0.093 ----- 0.335 0.141 0.252 RESID 137 (P): ----- -0.038 0.999 0.788 0.309 ----- RESID 138 (D): -2.530 -0.154 0.508 -0.384 -0.905 0.240 RESID 139 (V): 7.223 0.007 0.388 -0.678 0.670 -0.399 RESID 140 (K): -2.512 -0.286 0.405 0.335 0.014 -0.051 RESID 141 (K): -0.546 -0.047 -0.481 -0.267 0.271 0.695 RESID 142 (A): 1.406 -0.264 1.743 0.646 -0.373 -0.397 RESID 143 (C): 2.715 -1.176 0.942 -0.221 -2.357 -0.258 RESID 144 (C): -0.914 0.150 2.263 0.411 -1.418 -0.269 RESID 145 (Q): 4.394 -0.381 1.990 2.552 -0.229 0.666 RESID 146 (R): -3.400 -0.188 -0.022 0.363 -2.184 -0.387 RESID 147 (N): 0.313 -0.058 0.249 1.323 0.352 -0.734 RESID 148 (Q): 2.032 -0.138 0.647 1.792 -3.010 -0.099 DATA CS_STAT_INFO N RMS: 2.413 ppm Count: 44 Average Difference: 0.034 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 47 Average Difference: 0.034 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 44 Average Difference: -0.099 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 45 Average Difference: -0.327 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 1.501 ppm Count: 43 Average Difference: -0.358 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 44 Average Difference: -0.058 +/- 0.446 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 124.854 -1.974 RESID 104 (D): HA 4.660 4.660 4.599 0.061 RESID 104 (D): C 177.260 177.260 175.818 1.442 RESID 104 (D): CA 55.220 55.220 54.376 0.844 RESID 104 (D): CB 41.090 41.090 39.678 1.412 RESID 104 (D): H 8.710 8.710 8.539 0.171 RESID 105 (G): N 107.920 107.920 108.120 -0.200 RESID 105 (G): C 174.010 174.010 174.896 -0.886 RESID 105 (G): CA 45.830 45.830 45.239 0.591 RESID 105 (G): H 8.400 8.400 7.821 0.579 RESID 106 (D): N 119.480 119.480 120.466 -0.986 RESID 106 (D): HA 4.730 4.730 4.878 -0.148 RESID 106 (D): C 175.680 175.680 175.178 0.502 RESID 106 (D): CA 54.110 54.110 53.606 0.504 RESID 106 (D): CB 41.630 41.630 42.816 -1.186 RESID 106 (D): H 8.150 8.150 8.079 0.071 RESID 107 (V): N 121.270 121.270 121.042 0.228 RESID 107 (V): HA 3.830 3.830 4.060 -0.230 RESID 107 (V): C 174.160 174.160 175.264 -1.104 RESID 107 (V): CA 62.560 62.560 61.477 1.083 RESID 107 (V): CB 33.030 33.030 31.384 1.646 RESID 107 (V): H 7.600 7.600 7.596 0.004 RESID 108 (V): N 124.760 124.760 128.330 -3.570 RESID 108 (V): HA 4.240 4.240 3.916 0.324 RESID 108 (V): C 175.140 175.140 175.586 -0.446 RESID 108 (V): CA 61.980 61.980 63.235 -1.255 RESID 108 (V): CB 32.750 32.750 31.051 1.699 RESID 108 (V): H 7.960 7.960 8.555 -0.595 RESID 109 (Y): N 128.530 128.530 128.782 -0.252 RESID 109 (Y): HA 4.290 4.290 4.706 -0.416 RESID 109 (Y): C 175.140 175.140 175.537 -0.397 RESID 109 (Y): CA 57.050 57.050 55.377 1.673 RESID 109 (Y): CB 41.490 41.490 37.658 3.832 RESID 109 (Y): H 9.110 9.110 8.324 0.786 RESID 110 (T): N 116.180 116.180 120.594 -4.414 RESID 110 (T): HA 5.170 5.170 4.320 0.850 RESID 110 (T): C 173.440 173.440 174.807 -1.367 RESID 110 (T): CA 61.780 61.780 63.040 -1.260 RESID 110 (T): CB 71.530 71.530 69.440 2.090 RESID 110 (T): H 8.430 8.430 8.504 -0.074 RESID 111 (L): N 126.460 126.460 128.745 -2.285 RESID 111 (L): HA 4.870 4.870 4.606 0.264 RESID 111 (L): C 174.090 174.090 175.408 -1.318 RESID 111 (L): CA 53.310 53.310 54.594 -1.284 RESID 111 (L): CB 46.980 46.980 43.496 3.483 RESID 111 (L): H 9.030 9.030 8.423 0.607 RESID 112 (N): N 124.480 124.480 123.808 0.672 RESID 112 (N): HA 5.530 5.530 4.774 0.756 RESID 112 (N): C 174.960 174.960 175.093 -0.133 RESID 112 (N): CA 52.450 52.450 53.832 -1.382 RESID 112 (N): CB 40.080 40.080 38.561 1.519 RESID 112 (N): H 8.900 8.900 8.667 0.233 RESID 113 (I): N 123.500 123.500 124.902 -1.402 RESID 113 (I): HA 4.290 4.290 4.221 0.069 RESID 113 (I): C 173.790 173.790 175.302 -1.512 RESID 113 (I): CA 61.380 61.380 60.487 0.893 RESID 113 (I): CB 42.860 42.860 38.484 4.376 RESID 113 (I): H 9.460 9.460 8.429 1.031 RESID 114 (R): N 127.930 127.930 128.546 -0.616 RESID 114 (R): HA 4.810 4.810 4.338 0.472 RESID 114 (R): C 176.060 176.060 175.688 0.372 RESID 114 (R): CA 56.130 56.130 56.344 -0.214 RESID 114 (R): CB 31.110 31.110 30.897 0.213 RESID 114 (R): H 8.880 8.880 8.799 0.081 RESID 115 (G): N 115.780 115.780 113.597 2.183 RESID 115 (G): C 173.490 173.490 173.883 -0.393 RESID 115 (G): CA 44.900 44.900 44.279 0.621 RESID 115 (G): H 8.890 8.890 8.383 0.508 RESID 116 (K): N 128.040 128.040 124.584 3.456 RESID 116 (K): HA 3.600 3.600 3.995 -0.395 RESID 116 (K): C 177.760 177.760 177.865 -0.105 RESID 116 (K): CA 60.420 60.420 59.277 1.143 RESID 116 (K): CB 33.130 33.130 32.693 0.437 RESID 116 (K): H 8.650 8.650 8.650 0.000 RESID 117 (R): N 118.160 118.160 117.953 0.207 RESID 117 (R): HA 4.060 4.060 4.365 -0.305 RESID 117 (R): C 179.040 179.040 179.242 -0.202 RESID 117 (R): CA 58.950 58.950 58.582 0.368 RESID 117 (R): CB 29.320 29.320 29.121 0.199 RESID 117 (R): H 8.630 8.630 8.708 -0.078 RESID 118 (K): N 120.150 120.150 119.981 0.169 RESID 118 (K): HA 3.770 3.770 4.086 -0.316 RESID 118 (K): C 177.890 177.890 178.863 -0.973 RESID 118 (K): CA 59.890 59.890 59.564 0.326 RESID 118 (K): CB 31.440 31.440 32.014 -0.574 RESID 118 (K): H 8.030 8.030 7.978 0.052 RESID 119 (F): N 119.160 119.160 120.877 -1.717 RESID 119 (F): HA 3.990 3.990 4.073 -0.083 RESID 119 (F): C 176.080 176.080 177.214 -1.134 RESID 119 (F): CA 61.560 61.560 61.827 -0.267 RESID 119 (F): CB 38.780 38.780 39.061 -0.281 RESID 119 (F): H 8.400 8.400 8.586 -0.186 RESID 120 (E): N 117.300 117.300 117.664 -0.364 RESID 120 (E): HA 3.410 3.410 3.776 -0.366 RESID 120 (E): C 179.920 179.920 178.875 1.045 RESID 120 (E): CA 59.780 59.780 59.747 0.033 RESID 120 (E): CB 29.140 29.140 29.216 -0.076 RESID 120 (E): H 8.380 8.380 8.974 -0.594 RESID 121 (K): N 119.680 119.680 119.208 0.472 RESID 121 (K): HA 4.110 4.110 4.051 0.059 RESID 121 (K): C 179.630 179.630 179.044 0.586 RESID 121 (K): CA 60.060 60.060 59.071 0.989 RESID 121 (K): CB 32.630 32.630 32.470 0.160 RESID 121 (K): H 7.610 7.610 7.549 0.061 RESID 122 (V): N 121.190 121.190 119.593 1.597 RESID 122 (V): HA 3.710 3.710 3.590 0.120 RESID 122 (V): C 177.170 177.170 177.855 -0.685 RESID 122 (V): CA 66.660 66.660 66.615 0.045 RESID 122 (V): CB 31.620 31.620 31.017 0.603 RESID 122 (V): H 8.360 8.360 7.887 0.473 RESID 123 (K): N 120.870 120.870 119.383 1.487 RESID 123 (K): HA 3.640 3.640 3.597 0.043 RESID 123 (K): C 177.230 177.230 178.170 -0.940 RESID 123 (K): CA 60.140 60.140 59.541 0.599 RESID 123 (K): CB 32.140 32.140 31.201 0.939 RESID 123 (K): H 8.980 8.980 8.383 0.597 RESID 124 (E): N 118.340 118.340 118.757 -0.417 RESID 124 (E): HA 4.020 4.020 4.032 -0.012 RESID 124 (E): C 177.850 177.850 178.615 -0.765 RESID 124 (E): CA 59.610 59.610 59.580 0.030 RESID 124 (E): CB 29.920 29.920 29.116 0.804 RESID 124 (E): H 7.620 7.620 7.795 -0.175 RESID 125 (Y): N 119.830 119.830 119.599 0.231 RESID 125 (Y): HA 4.160 4.160 4.283 -0.123 RESID 125 (Y): C 176.300 176.300 177.253 -0.953 RESID 125 (Y): CA 59.940 59.940 59.489 0.451 RESID 125 (Y): CB 38.590 38.590 38.333 0.257 RESID 125 (Y): H 7.470 7.470 7.428 0.042 RESID 126 (K): N 119.020 119.020 119.968 -0.948 RESID 126 (K): HA 3.350 3.350 3.760 -0.410 RESID 126 (K): C 178.540 178.540 178.668 -0.128 RESID 126 (K): CA 60.590 60.590 59.372 1.218 RESID 126 (K): CB 32.820 32.820 31.578 1.242 RESID 126 (K): H 8.430 8.430 8.252 0.178 RESID 127 (E): N 118.370 118.370 120.386 -2.016 RESID 127 (E): HA 3.920 3.920 3.968 -0.048 RESID 127 (E): C 179.970 179.970 178.907 1.063 RESID 127 (E): CA 59.490 59.490 59.389 0.101 RESID 127 (E): CB 28.750 28.750 29.525 -0.775 RESID 127 (E): H 8.830 8.830 8.335 0.495 RESID 128 (A): N 125.230 125.230 122.724 2.506 RESID 128 (A): HA 4.030 4.030 4.117 -0.087 RESID 128 (A): C 179.300 179.300 179.904 -0.604 RESID 128 (A): CA 55.260 55.260 55.140 0.120 RESID 128 (A): CB 17.710 17.710 18.363 -0.653 RESID 128 (A): H 8.320 8.320 7.760 0.560 RESID 129 (L): N 117.660 117.660 119.200 -1.540 RESID 129 (L): HA 3.920 3.920 3.828 0.092 RESID 129 (L): C 181.420 181.420 179.001 2.419 RESID 129 (L): CA 57.740 57.740 57.938 -0.198 RESID 129 (L): CB 40.870 40.870 41.335 -0.465 RESID 129 (L): H 8.020 8.020 8.422 -0.402 RESID 130 (D): N 120.490 120.490 119.112 1.378 RESID 130 (D): HA 3.980 3.980 4.370 -0.390 RESID 130 (D): C 179.040 179.040 178.303 0.737 RESID 130 (D): CA 57.590 57.590 57.365 0.225 RESID 130 (D): CB 39.720 39.720 40.889 -1.169 RESID 130 (D): H 8.670 8.670 8.302 0.368 RESID 131 (L): N 123.210 123.210 119.956 3.254 RESID 131 (L): HA 4.540 4.540 4.264 0.276 RESID 131 (L): C 178.990 178.990 178.888 0.102 RESID 131 (L): CA 58.080 58.080 56.725 1.355 RESID 131 (L): CB 41.520 41.520 41.853 -0.333 RESID 131 (L): H 7.780 7.780 8.108 -0.328 RESID 132 (L): N 119.200 119.200 119.484 -0.284 RESID 132 (L): HA 3.820 3.820 3.958 -0.138 RESID 132 (L): C 178.140 178.140 178.031 0.109 RESID 132 (L): CA 58.130 58.130 58.214 -0.083 RESID 132 (L): CB 42.400 42.400 41.944 0.456 RESID 132 (L): H 7.820 7.820 8.160 -0.340 RESID 133 (D): N 114.800 114.800 115.190 -0.390 RESID 133 (D): HA 4.610 4.610 4.596 0.014 RESID 133 (D): C 176.460 176.460 175.915 0.545 RESID 133 (D): CA 55.550 55.550 53.719 1.831 RESID 133 (D): CB 41.780 41.780 41.040 0.740 RESID 133 (D): H 7.120 7.120 7.709 -0.589 RESID 134 (Y): N 121.170 121.170 118.387 2.783 RESID 134 (Y): HA 4.290 4.290 4.604 -0.314 RESID 134 (Y): C 176.620 176.620 175.154 1.466 RESID 134 (Y): CA 60.290 60.290 59.690 0.600 RESID 134 (Y): CB 42.990 42.990 41.085 1.905 RESID 134 (Y): H 7.850 7.850 7.663 0.187 RESID 135 (V): N 113.290 113.290 116.525 -3.235 RESID 135 (V): HA 4.000 4.000 3.763 0.237 RESID 135 (V): C 175.310 175.310 175.723 -0.413 RESID 135 (V): CA 62.040 62.040 61.548 0.492 RESID 135 (V): CB 33.060 33.060 32.183 0.877 RESID 135 (V): H 7.730 7.730 7.597 0.133 RESID 136 (Q): N 122.110 122.110 119.549 2.561 RESID 136 (Q): HA 4.430 4.430 4.310 0.120 RESID 136 (Q): CA 54.780 54.780 54.793 -0.013 RESID 136 (Q): CB 28.230 28.230 27.905 0.325 RESID 136 (Q): H 8.560 8.560 8.342 0.218 RESID 137 (P): HA 4.160 4.160 4.280 -0.120 RESID 137 (P): C 178.590 178.590 177.283 1.307 RESID 137 (P): CA 66.080 66.080 65.215 0.865 RESID 137 (P): CB 32.150 32.150 31.794 0.356 RESID 138 (D): N 115.890 115.890 117.911 -2.021 RESID 138 (D): HA 4.350 4.350 4.544 -0.194 RESID 138 (D): C 178.830 178.830 178.052 0.778 RESID 138 (D): CA 56.960 56.960 57.563 -0.603 RESID 138 (D): CB 39.400 39.400 41.142 -1.742 RESID 138 (D): H 8.870 8.870 8.560 0.310 RESID 139 (V): N 123.900 123.900 116.087 7.813 RESID 139 (V): HA 3.890 3.890 3.815 0.075 RESID 139 (V): C 177.550 177.550 177.376 0.174 RESID 139 (V): CA 65.570 65.570 65.966 -0.396 RESID 139 (V): CB 31.970 31.970 31.605 0.365 RESID 139 (V): H 7.530 7.530 7.570 -0.040 RESID 140 (K): N 118.910 118.910 120.775 -1.865 RESID 140 (K): HA 3.790 3.790 4.075 -0.285 RESID 140 (K): C 179.180 179.180 178.743 0.437 RESID 140 (K): CA 60.380 60.380 59.953 0.427 RESID 140 (K): CB 32.080 32.080 31.931 0.149 RESID 140 (K): H 7.320 7.320 7.977 -0.657 RESID 141 (K): N 119.300 119.300 119.877 -0.577 RESID 141 (K): HA 3.980 3.980 4.090 -0.110 RESID 141 (K): C 178.440 178.440 178.787 -0.347 RESID 141 (K): CA 59.420 59.420 59.507 -0.087 RESID 141 (K): CB 32.480 32.480 32.263 0.217 RESID 141 (K): H 8.130 8.130 7.404 0.726 RESID 142 (A): N 122.910 122.910 121.232 1.678 RESID 142 (A): HA 4.090 4.090 4.168 -0.078 RESID 142 (A): C 180.100 180.100 178.673 1.427 RESID 142 (A): CA 55.000 55.000 54.627 0.373 RESID 142 (A): CB 18.180 18.180 18.128 0.052 RESID 142 (A): H 7.710 7.710 8.130 -0.420 RESID 143 (C): N 119.360 119.360 116.929 2.431 RESID 143 (C): HA 3.010 3.010 4.172 -1.162 RESID 143 (C): C 177.340 177.340 176.513 0.827 RESID 143 (C): CA 62.130 62.130 61.765 0.365 RESID 143 (C): CB 26.200 26.200 28.313 -2.113 RESID 143 (C): H 8.080 8.080 8.197 -0.117 RESID 144 (C): N 118.740 118.740 118.882 -0.142 RESID 144 (C): HA 4.270 4.270 3.941 0.329 RESID 144 (C): C 177.900 177.900 176.783 1.117 RESID 144 (C): CA 62.730 62.730 64.386 -1.657 RESID 144 (C): CB 26.380 26.380 27.696 -1.316 RESID 144 (C): H 8.030 8.030 8.419 -0.389 RESID 145 (Q): N 119.020 119.020 115.731 3.289 RESID 145 (Q): HA 4.040 4.040 4.293 -0.253 RESID 145 (Q): C 178.480 178.480 176.484 1.996 RESID 145 (Q): CA 58.770 58.770 57.109 1.661 RESID 145 (Q): CB 28.430 28.430 28.189 0.241 RESID 145 (Q): H 8.150 8.150 7.733 0.417 RESID 146 (R): N 118.880 118.880 122.042 -3.162 RESID 146 (R): HA 4.200 4.200 4.334 -0.134 RESID 146 (R): C 177.030 177.030 177.207 -0.177 RESID 146 (R): CA 57.560 57.560 57.368 0.192 RESID 146 (R): CB 29.870 29.870 31.930 -2.060 RESID 146 (R): H 7.870 7.870 8.122 -0.252 RESID 147 (N): N 115.040 115.040 112.908 2.132 RESID 147 (N): HA 4.710 4.710 4.815 -0.105 RESID 147 (N): C 174.370 174.370 173.976 0.394 RESID 147 (N): CA 54.340 54.340 52.907 1.433 RESID 147 (N): CB 40.880 40.880 40.136 0.744 RESID 147 (N): H 7.560 7.560 8.274 -0.714 RESID 148 (Q): N 121.860 121.860 120.198 1.662 RESID 148 (Q): HA 4.360 4.360 4.634 -0.274 RESID 148 (Q): C 174.800 174.800 174.003 0.797 RESID 148 (Q): CA 56.760 56.760 54.913 1.847 RESID 148 (Q): CB 28.820 28.820 31.754 -2.934 RESID 148 (Q): H 7.540 7.540 7.714 -0.174 N HA C CA CB H RESID 105 (G): -0.200 ----- -0.886 0.591 ----- 0.579 RESID 106 (D): -0.986 -0.148 0.502 0.504 -1.186 0.071 RESID 107 (V): 0.228 -0.230 -1.104 1.083 1.646 0.004 RESID 108 (V): -3.570 0.324 -0.446 -1.255 1.699 -0.595 RESID 109 (Y): -0.252 -0.416 -0.397 1.673 3.832 0.786 RESID 110 (T): -4.414 0.850 -1.367 -1.260 2.090 -0.074 RESID 111 (L): -2.285 0.264 -1.318 -1.284 3.483 0.607 RESID 112 (N): 0.672 0.756 -0.133 -1.382 1.519 0.233 RESID 113 (I): -1.402 0.069 -1.512 0.893 4.376 1.031 RESID 114 (R): -0.616 0.472 0.372 -0.214 0.213 0.081 RESID 115 (G): 2.183 ----- -0.393 0.621 ----- 0.508 RESID 116 (K): 3.456 -0.395 -0.105 1.143 0.437 0.000 RESID 117 (R): 0.207 -0.305 -0.202 0.368 0.199 -0.078 RESID 118 (K): 0.169 -0.316 -0.973 0.326 -0.574 0.052 RESID 119 (F): -1.717 -0.083 -1.134 -0.267 -0.281 -0.186 RESID 120 (E): -0.364 -0.366 1.045 0.033 -0.076 -0.594 RESID 121 (K): 0.472 0.059 0.586 0.989 0.160 0.061 RESID 122 (V): 1.597 0.120 -0.685 0.045 0.603 0.473 RESID 123 (K): 1.487 0.043 -0.940 0.599 0.939 0.597 RESID 124 (E): -0.417 -0.012 -0.765 0.030 0.804 -0.175 RESID 125 (Y): 0.231 -0.123 -0.953 0.451 0.257 0.042 RESID 126 (K): -0.948 -0.410 -0.128 1.218 1.242 0.178 RESID 127 (E): -2.016 -0.048 1.063 0.101 -0.775 0.495 RESID 128 (A): 2.506 -0.087 -0.604 0.120 -0.653 0.560 RESID 129 (L): -1.540 0.092 2.419 -0.198 -0.465 -0.402 RESID 130 (D): 1.378 -0.390 0.737 0.225 -1.169 0.368 RESID 131 (L): 3.254 0.276 0.102 1.355 -0.333 -0.328 RESID 132 (L): -0.284 -0.138 0.109 -0.083 0.456 -0.340 RESID 133 (D): -0.390 0.014 0.545 1.831 0.740 -0.589 RESID 134 (Y): 2.783 -0.314 1.466 0.600 1.905 0.187 RESID 135 (V): -3.235 0.237 -0.413 0.492 0.877 0.133 RESID 136 (Q): 2.561 0.120 ----- -0.013 0.325 0.218 RESID 137 (P): ----- -0.120 1.307 0.865 0.356 ----- RESID 138 (D): -2.021 -0.194 0.778 -0.603 -1.742 0.310 RESID 139 (V): 7.813 0.075 0.174 -0.396 0.365 -0.040 RESID 140 (K): -1.865 -0.285 0.437 0.427 0.149 -0.657 RESID 141 (K): -0.577 -0.110 -0.347 -0.087 0.217 0.726 RESID 142 (A): 1.678 -0.078 1.427 0.373 0.052 -0.420 RESID 143 (C): 2.431 -1.162 0.827 0.365 -2.113 -0.117 RESID 144 (C): -0.142 0.329 1.117 -1.657 -1.316 -0.389 RESID 145 (Q): 3.289 -0.253 1.996 1.661 0.241 0.417 RESID 146 (R): -3.162 -0.134 -0.177 0.192 -2.060 -0.252 RESID 147 (N): 2.132 -0.105 0.394 1.433 0.744 -0.714 RESID 148 (Q): 1.662 -0.274 0.797 1.847 -2.934 -0.174 DATA CS_STAT_INFO N RMS: 2.273 ppm Count: 44 Average Difference: -0.178 +/- 2.292 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 47 Average Difference: 0.033 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 44 Average Difference: -0.106 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 45 Average Difference: -0.324 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 1.501 ppm Count: 43 Average Difference: -0.364 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 44 Average Difference: -0.063 +/- 0.422 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 124.842 -1.962 RESID 104 (D): HA 4.660 4.660 4.601 0.059 RESID 104 (D): C 177.260 177.260 175.766 1.494 RESID 104 (D): CA 55.220 55.220 54.354 0.866 RESID 104 (D): CB 41.090 41.090 39.686 1.404 RESID 104 (D): H 8.710 8.710 8.555 0.155 RESID 105 (G): N 107.920 107.920 108.218 -0.298 RESID 105 (G): C 174.010 174.010 174.717 -0.707 RESID 105 (G): CA 45.830 45.830 45.286 0.544 RESID 105 (G): H 8.400 8.400 7.811 0.589 RESID 106 (D): N 119.480 119.480 120.014 -0.534 RESID 106 (D): HA 4.730 4.730 4.878 -0.148 RESID 106 (D): C 175.680 175.680 175.327 0.353 RESID 106 (D): CA 54.110 54.110 53.204 0.906 RESID 106 (D): CB 41.630 41.630 42.067 -0.437 RESID 106 (D): H 8.150 8.150 7.966 0.184 RESID 107 (V): N 121.270 121.270 121.367 -0.097 RESID 107 (V): HA 3.830 3.830 4.033 -0.203 RESID 107 (V): C 174.160 174.160 175.202 -1.042 RESID 107 (V): CA 62.560 62.560 61.639 0.921 RESID 107 (V): CB 33.030 33.030 30.914 2.116 RESID 107 (V): H 7.600 7.600 7.554 0.046 RESID 108 (V): N 124.760 124.760 128.525 -3.765 RESID 108 (V): HA 4.240 4.240 3.876 0.364 RESID 108 (V): C 175.140 175.140 175.779 -0.639 RESID 108 (V): CA 61.980 61.980 63.226 -1.246 RESID 108 (V): CB 32.750 32.750 31.005 1.745 RESID 108 (V): H 7.960 7.960 8.491 -0.531 RESID 109 (Y): N 128.530 128.530 129.275 -0.745 RESID 109 (Y): HA 4.290 4.290 4.714 -0.424 RESID 109 (Y): C 175.140 175.140 175.618 -0.478 RESID 109 (Y): CA 57.050 57.050 55.472 1.578 RESID 109 (Y): CB 41.490 41.490 37.699 3.791 RESID 109 (Y): H 9.110 9.110 8.266 0.844 RESID 110 (T): N 116.180 116.180 120.588 -4.408 RESID 110 (T): HA 5.170 5.170 4.297 0.873 RESID 110 (T): C 173.440 173.440 174.873 -1.433 RESID 110 (T): CA 61.780 61.780 63.164 -1.384 RESID 110 (T): CB 71.530 71.530 69.468 2.062 RESID 110 (T): H 8.430 8.430 8.545 -0.115 RESID 111 (L): N 126.460 126.460 127.799 -1.339 RESID 111 (L): HA 4.870 4.870 4.546 0.324 RESID 111 (L): C 174.090 174.090 175.348 -1.258 RESID 111 (L): CA 53.310 53.310 54.395 -1.085 RESID 111 (L): CB 46.980 46.980 43.277 3.703 RESID 111 (L): H 9.030 9.030 8.393 0.637 RESID 112 (N): N 124.480 124.480 123.565 0.915 RESID 112 (N): HA 5.530 5.530 4.745 0.785 RESID 112 (N): C 174.960 174.960 175.062 -0.102 RESID 112 (N): CA 52.450 52.450 53.767 -1.317 RESID 112 (N): CB 40.080 40.080 38.447 1.633 RESID 112 (N): H 8.900 8.900 8.684 0.216 RESID 113 (I): N 123.500 123.500 125.052 -1.552 RESID 113 (I): HA 4.290 4.290 4.220 0.070 RESID 113 (I): C 173.790 173.790 175.303 -1.513 RESID 113 (I): CA 61.380 61.380 60.482 0.898 RESID 113 (I): CB 42.860 42.860 38.297 4.563 RESID 113 (I): H 9.460 9.460 8.366 1.094 RESID 114 (R): N 127.930 127.930 128.248 -0.318 RESID 114 (R): HA 4.810 4.810 4.302 0.508 RESID 114 (R): C 176.060 176.060 175.829 0.231 RESID 114 (R): CA 56.130 56.130 56.403 -0.273 RESID 114 (R): CB 31.110 31.110 30.870 0.240 RESID 114 (R): H 8.880 8.880 8.698 0.182 RESID 115 (G): N 115.780 115.780 112.985 2.795 RESID 115 (G): C 173.490 173.490 173.927 -0.437 RESID 115 (G): CA 44.900 44.900 44.297 0.603 RESID 115 (G): H 8.890 8.890 8.374 0.516 RESID 116 (K): N 128.040 128.040 124.466 3.574 RESID 116 (K): HA 3.600 3.600 4.008 -0.408 RESID 116 (K): C 177.760 177.760 178.015 -0.255 RESID 116 (K): CA 60.420 60.420 59.288 1.132 RESID 116 (K): CB 33.130 33.130 32.699 0.431 RESID 116 (K): H 8.650 8.650 8.616 0.034 RESID 117 (R): N 118.160 118.160 118.310 -0.150 RESID 117 (R): HA 4.060 4.060 4.396 -0.336 RESID 117 (R): C 179.040 179.040 179.209 -0.169 RESID 117 (R): CA 58.950 58.950 58.912 0.038 RESID 117 (R): CB 29.320 29.320 29.129 0.191 RESID 117 (R): H 8.630 8.630 8.697 -0.067 RESID 118 (K): N 120.150 120.150 119.452 0.698 RESID 118 (K): HA 3.770 3.770 4.078 -0.308 RESID 118 (K): C 177.890 177.890 178.878 -0.988 RESID 118 (K): CA 59.890 59.890 59.587 0.303 RESID 118 (K): CB 31.440 31.440 32.014 -0.574 RESID 118 (K): H 8.030 8.030 7.970 0.060 RESID 119 (F): N 119.160 119.160 120.681 -1.521 RESID 119 (F): HA 3.990 3.990 4.077 -0.087 RESID 119 (F): C 176.080 176.080 177.245 -1.165 RESID 119 (F): CA 61.560 61.560 61.757 -0.196 RESID 119 (F): CB 38.780 38.780 39.023 -0.243 RESID 119 (F): H 8.400 8.400 8.380 0.020 RESID 120 (E): N 117.300 117.300 117.620 -0.320 RESID 120 (E): HA 3.410 3.410 3.700 -0.290 RESID 120 (E): C 179.920 179.920 178.774 1.146 RESID 120 (E): CA 59.780 59.780 59.736 0.044 RESID 120 (E): CB 29.140 29.140 29.179 -0.039 RESID 120 (E): H 8.380 8.380 8.733 -0.353 RESID 121 (K): N 119.680 119.680 119.289 0.391 RESID 121 (K): HA 4.110 4.110 3.995 0.115 RESID 121 (K): C 179.630 179.630 178.953 0.677 RESID 121 (K): CA 60.060 60.060 59.335 0.725 RESID 121 (K): CB 32.630 32.630 32.388 0.242 RESID 121 (K): H 7.610 7.610 7.522 0.088 RESID 122 (V): N 121.190 121.190 119.535 1.655 RESID 122 (V): HA 3.710 3.710 3.615 0.095 RESID 122 (V): C 177.170 177.170 177.779 -0.609 RESID 122 (V): CA 66.660 66.660 66.549 0.112 RESID 122 (V): CB 31.620 31.620 30.977 0.643 RESID 122 (V): H 8.360 8.360 7.786 0.574 RESID 123 (K): N 120.870 120.870 119.339 1.531 RESID 123 (K): HA 3.640 3.640 3.618 0.022 RESID 123 (K): C 177.230 177.230 178.500 -1.270 RESID 123 (K): CA 60.140 60.140 59.395 0.744 RESID 123 (K): CB 32.140 32.140 31.149 0.991 RESID 123 (K): H 8.980 8.980 8.400 0.580 RESID 124 (E): N 118.340 118.340 119.185 -0.845 RESID 124 (E): HA 4.020 4.020 4.035 -0.015 RESID 124 (E): C 177.850 177.850 178.651 -0.801 RESID 124 (E): CA 59.610 59.610 58.905 0.705 RESID 124 (E): CB 29.920 29.920 29.674 0.246 RESID 124 (E): H 7.620 7.620 7.546 0.074 RESID 125 (Y): N 119.830 119.830 121.114 -1.284 RESID 125 (Y): HA 4.160 4.160 4.162 -0.002 RESID 125 (Y): C 176.300 176.300 177.322 -1.022 RESID 125 (Y): CA 59.940 59.940 59.773 0.167 RESID 125 (Y): CB 38.590 38.590 38.238 0.352 RESID 125 (Y): H 7.470 7.470 7.784 -0.314 RESID 126 (K): N 119.020 119.020 119.360 -0.340 RESID 126 (K): HA 3.350 3.350 3.800 -0.450 RESID 126 (K): C 178.540 178.540 178.761 -0.221 RESID 126 (K): CA 60.590 60.590 59.330 1.260 RESID 126 (K): CB 32.820 32.820 31.557 1.263 RESID 126 (K): H 8.430 8.430 8.291 0.139 RESID 127 (E): N 118.370 118.370 120.872 -2.502 RESID 127 (E): HA 3.920 3.920 3.993 -0.073 RESID 127 (E): C 179.970 179.970 179.018 0.952 RESID 127 (E): CA 59.490 59.490 59.284 0.206 RESID 127 (E): CB 28.750 28.750 29.562 -0.812 RESID 127 (E): H 8.830 8.830 7.884 0.946 RESID 128 (A): N 125.230 125.230 122.775 2.455 RESID 128 (A): HA 4.030 4.030 4.115 -0.085 RESID 128 (A): C 179.300 179.300 179.908 -0.608 RESID 128 (A): CA 55.260 55.260 55.204 0.056 RESID 128 (A): CB 17.710 17.710 18.423 -0.713 RESID 128 (A): H 8.320 8.320 8.435 -0.115 RESID 129 (L): N 117.660 117.660 118.880 -1.220 RESID 129 (L): HA 3.920 3.920 3.900 0.020 RESID 129 (L): C 181.420 181.420 178.995 2.425 RESID 129 (L): CA 57.740 57.740 57.855 -0.115 RESID 129 (L): CB 40.870 40.870 41.418 -0.548 RESID 129 (L): H 8.020 8.020 8.570 -0.550 RESID 130 (D): N 120.490 120.490 118.972 1.518 RESID 130 (D): HA 3.980 3.980 4.413 -0.433 RESID 130 (D): C 179.040 179.040 178.125 0.915 RESID 130 (D): CA 57.590 57.590 57.249 0.341 RESID 130 (D): CB 39.720 39.720 40.830 -1.110 RESID 130 (D): H 8.670 8.670 8.336 0.334 RESID 131 (L): N 123.210 123.210 119.787 3.423 RESID 131 (L): HA 4.540 4.540 4.323 0.217 RESID 131 (L): C 178.990 178.990 178.730 0.260 RESID 131 (L): CA 58.080 58.080 56.691 1.389 RESID 131 (L): CB 41.520 41.520 42.042 -0.522 RESID 131 (L): H 7.780 7.780 7.879 -0.099 RESID 132 (L): N 119.200 119.200 119.186 0.014 RESID 132 (L): HA 3.820 3.820 3.993 -0.173 RESID 132 (L): C 178.140 178.140 178.148 -0.008 RESID 132 (L): CA 58.130 58.130 58.087 0.043 RESID 132 (L): CB 42.400 42.400 41.819 0.581 RESID 132 (L): H 7.820 7.820 8.127 -0.307 RESID 133 (D): N 114.800 114.800 115.981 -1.181 RESID 133 (D): HA 4.610 4.610 4.540 0.070 RESID 133 (D): C 176.460 176.460 176.165 0.295 RESID 133 (D): CA 55.550 55.550 54.392 1.158 RESID 133 (D): CB 41.780 41.780 41.210 0.570 RESID 133 (D): H 7.120 7.120 7.816 -0.696 RESID 134 (Y): N 121.170 121.170 118.282 2.888 RESID 134 (Y): HA 4.290 4.290 4.612 -0.322 RESID 134 (Y): C 176.620 176.620 175.008 1.612 RESID 134 (Y): CA 60.290 60.290 59.767 0.523 RESID 134 (Y): CB 42.990 42.990 41.279 1.711 RESID 134 (Y): H 7.850 7.850 7.683 0.167 RESID 135 (V): N 113.290 113.290 116.786 -3.496 RESID 135 (V): HA 4.000 4.000 3.839 0.161 RESID 135 (V): C 175.310 175.310 175.831 -0.521 RESID 135 (V): CA 62.040 62.040 61.711 0.329 RESID 135 (V): CB 33.060 33.060 32.184 0.876 RESID 135 (V): H 7.730 7.730 7.840 -0.110 RESID 136 (Q): N 122.110 122.110 120.076 2.034 RESID 136 (Q): HA 4.430 4.430 4.314 0.116 RESID 136 (Q): CA 54.780 54.780 54.816 -0.036 RESID 136 (Q): CB 28.230 28.230 28.081 0.149 RESID 136 (Q): H 8.560 8.560 8.384 0.176 RESID 137 (P): HA 4.160 4.160 4.289 -0.129 RESID 137 (P): C 178.590 178.590 177.976 0.614 RESID 137 (P): CA 66.080 66.080 65.500 0.580 RESID 137 (P): CB 32.150 32.150 31.951 0.199 RESID 138 (D): N 115.890 115.890 118.865 -2.975 RESID 138 (D): HA 4.350 4.350 4.441 -0.091 RESID 138 (D): C 178.830 178.830 178.372 0.458 RESID 138 (D): CA 56.960 56.960 57.705 -0.745 RESID 138 (D): CB 39.400 39.400 40.086 -0.686 RESID 138 (D): H 8.870 8.870 8.754 0.116 RESID 139 (V): N 123.900 123.900 116.640 7.260 RESID 139 (V): HA 3.890 3.890 3.803 0.087 RESID 139 (V): C 177.550 177.550 177.045 0.505 RESID 139 (V): CA 65.570 65.570 65.477 0.093 RESID 139 (V): CB 31.970 31.970 31.444 0.526 RESID 139 (V): H 7.530 7.530 7.222 0.308 RESID 140 (K): N 118.910 118.910 120.247 -1.337 RESID 140 (K): HA 3.790 3.790 3.980 -0.190 RESID 140 (K): C 179.180 179.180 178.609 0.571 RESID 140 (K): CA 60.380 60.380 60.247 0.133 RESID 140 (K): CB 32.080 32.080 32.032 0.048 RESID 140 (K): H 7.320 7.320 7.450 -0.130 RESID 141 (K): N 119.300 119.300 119.618 -0.318 RESID 141 (K): HA 3.980 3.980 4.057 -0.077 RESID 141 (K): C 178.440 178.440 179.001 -0.561 RESID 141 (K): CA 59.420 59.420 59.499 -0.079 RESID 141 (K): CB 32.480 32.480 32.124 0.356 RESID 141 (K): H 8.130 8.130 7.452 0.678 RESID 142 (A): N 122.910 122.910 121.211 1.699 RESID 142 (A): HA 4.090 4.090 4.173 -0.083 RESID 142 (A): C 180.100 180.100 178.920 1.180 RESID 142 (A): CA 55.000 55.000 54.705 0.295 RESID 142 (A): CB 18.180 18.180 18.229 -0.049 RESID 142 (A): H 7.710 7.710 8.069 -0.359 RESID 143 (C): N 119.360 119.360 116.974 2.386 RESID 143 (C): HA 3.010 3.010 4.183 -1.173 RESID 143 (C): C 177.340 177.340 176.610 0.730 RESID 143 (C): CA 62.130 62.130 61.737 0.393 RESID 143 (C): CB 26.200 26.200 27.716 -1.516 RESID 143 (C): H 8.080 8.080 8.357 -0.277 RESID 144 (C): N 118.740 118.740 118.343 0.397 RESID 144 (C): HA 4.270 4.270 4.105 0.165 RESID 144 (C): C 177.900 177.900 175.665 2.235 RESID 144 (C): CA 62.730 62.730 62.937 -0.207 RESID 144 (C): CB 26.380 26.380 27.112 -0.732 RESID 144 (C): H 8.030 8.030 8.485 -0.455 RESID 145 (Q): N 119.020 119.020 113.801 5.219 RESID 145 (Q): HA 4.040 4.040 4.426 -0.386 RESID 145 (Q): C 178.480 178.480 176.041 2.439 RESID 145 (Q): CA 58.770 58.770 56.065 2.705 RESID 145 (Q): CB 28.430 28.430 28.713 -0.283 RESID 145 (Q): H 8.150 8.150 7.393 0.757 RESID 146 (R): N 118.880 118.880 121.798 -2.918 RESID 146 (R): HA 4.200 4.200 4.480 -0.280 RESID 146 (R): C 177.030 177.030 176.880 0.150 RESID 146 (R): CA 57.560 57.560 57.219 0.341 RESID 146 (R): CB 29.870 29.870 32.449 -2.579 RESID 146 (R): H 7.870 7.870 8.378 -0.508 RESID 147 (N): N 115.040 115.040 114.232 0.808 RESID 147 (N): HA 4.710 4.710 4.844 -0.134 RESID 147 (N): C 174.370 174.370 174.682 -0.312 RESID 147 (N): CA 54.340 54.340 53.159 1.181 RESID 147 (N): CB 40.880 40.880 40.423 0.457 RESID 147 (N): H 7.560 7.560 8.259 -0.699 RESID 148 (Q): N 121.860 121.860 120.815 1.045 RESID 148 (Q): HA 4.360 4.360 4.475 -0.115 RESID 148 (Q): C 174.800 174.800 173.841 0.959 RESID 148 (Q): CA 56.760 56.760 55.198 1.562 RESID 148 (Q): CB 28.820 28.820 31.627 -2.807 RESID 148 (Q): H 7.540 7.540 7.833 -0.293 N HA C CA CB H RESID 105 (G): -0.298 ----- -0.707 0.544 ----- 0.589 RESID 106 (D): -0.534 -0.148 0.353 0.906 -0.437 0.184 RESID 107 (V): -0.097 -0.203 -1.042 0.921 2.116 0.046 RESID 108 (V): -3.765 0.364 -0.639 -1.246 1.745 -0.531 RESID 109 (Y): -0.745 -0.424 -0.478 1.578 3.791 0.844 RESID 110 (T): -4.408 0.873 -1.433 -1.384 2.062 -0.115 RESID 111 (L): -1.339 0.324 -1.258 -1.085 3.703 0.637 RESID 112 (N): 0.915 0.785 -0.102 -1.317 1.633 0.216 RESID 113 (I): -1.552 0.070 -1.513 0.898 4.563 1.094 RESID 114 (R): -0.318 0.508 0.231 -0.273 0.240 0.182 RESID 115 (G): 2.795 ----- -0.437 0.603 ----- 0.516 RESID 116 (K): 3.574 -0.408 -0.255 1.132 0.431 0.034 RESID 117 (R): -0.150 -0.336 -0.169 0.038 0.191 -0.067 RESID 118 (K): 0.698 -0.308 -0.988 0.303 -0.574 0.060 RESID 119 (F): -1.521 -0.087 -1.165 -0.196 -0.243 0.020 RESID 120 (E): -0.320 -0.290 1.146 0.044 -0.039 -0.353 RESID 121 (K): 0.391 0.115 0.677 0.725 0.242 0.088 RESID 122 (V): 1.655 0.095 -0.609 0.112 0.643 0.574 RESID 123 (K): 1.531 0.022 -1.270 0.744 0.991 0.580 RESID 124 (E): -0.845 -0.015 -0.801 0.705 0.246 0.074 RESID 125 (Y): -1.284 -0.002 -1.022 0.167 0.352 -0.314 RESID 126 (K): -0.340 -0.450 -0.221 1.260 1.263 0.139 RESID 127 (E): -2.502 -0.073 0.952 0.206 -0.812 0.946 RESID 128 (A): 2.455 -0.085 -0.608 0.056 -0.713 -0.115 RESID 129 (L): -1.220 0.020 2.425 -0.115 -0.548 -0.550 RESID 130 (D): 1.518 -0.433 0.915 0.341 -1.110 0.334 RESID 131 (L): 3.423 0.217 0.260 1.389 -0.522 -0.099 RESID 132 (L): 0.014 -0.173 -0.008 0.043 0.581 -0.307 RESID 133 (D): -1.181 0.070 0.295 1.158 0.570 -0.696 RESID 134 (Y): 2.888 -0.322 1.612 0.523 1.711 0.167 RESID 135 (V): -3.496 0.161 -0.521 0.329 0.876 -0.110 RESID 136 (Q): 2.034 0.116 ----- -0.036 0.149 0.176 RESID 137 (P): ----- -0.129 0.614 0.580 0.199 ----- RESID 138 (D): -2.975 -0.091 0.458 -0.745 -0.686 0.116 RESID 139 (V): 7.260 0.087 0.505 0.093 0.526 0.308 RESID 140 (K): -1.337 -0.190 0.571 0.133 0.048 -0.130 RESID 141 (K): -0.318 -0.077 -0.561 -0.079 0.356 0.678 RESID 142 (A): 1.699 -0.083 1.180 0.295 -0.049 -0.359 RESID 143 (C): 2.386 -1.173 0.730 0.393 -1.516 -0.277 RESID 144 (C): 0.397 0.165 2.235 -0.207 -0.732 -0.455 RESID 145 (Q): 5.219 -0.386 2.439 2.705 -0.283 0.757 RESID 146 (R): -2.918 -0.280 0.150 0.341 -2.579 -0.508 RESID 147 (N): 0.808 -0.134 -0.312 1.181 0.457 -0.699 RESID 148 (Q): 1.045 -0.115 0.959 1.562 -2.807 -0.293 DATA CS_STAT_INFO N RMS: 2.327 ppm Count: 44 Average Difference: -0.165 +/- 2.348 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 47 Average Difference: 0.032 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 44 Average Difference: -0.093 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 0.866 ppm Count: 45 Average Difference: -0.360 +/- 0.797 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 43 Average Difference: -0.406 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 44 Average Difference: -0.080 +/- 0.442 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 122.804 0.076 RESID 104 (D): HA 4.660 4.660 4.674 -0.014 RESID 104 (D): C 177.260 177.260 176.261 0.999 RESID 104 (D): CA 55.220 55.220 54.283 0.937 RESID 104 (D): CB 41.090 41.090 41.650 -0.560 RESID 104 (D): H 8.710 8.710 8.566 0.144 RESID 105 (G): N 107.920 107.920 107.506 0.414 RESID 105 (G): C 174.010 174.010 174.603 -0.593 RESID 105 (G): CA 45.830 45.830 45.092 0.738 RESID 105 (G): H 8.400 8.400 7.895 0.505 RESID 106 (D): N 119.480 119.480 120.359 -0.879 RESID 106 (D): HA 4.730 4.730 4.666 0.064 RESID 106 (D): C 175.680 175.680 175.332 0.348 RESID 106 (D): CA 54.110 54.110 54.176 -0.066 RESID 106 (D): CB 41.630 41.630 41.661 -0.031 RESID 106 (D): H 8.150 8.150 8.239 -0.089 RESID 107 (V): N 121.270 121.270 121.570 -0.300 RESID 107 (V): HA 3.830 3.830 4.025 -0.195 RESID 107 (V): C 174.160 174.160 175.221 -1.061 RESID 107 (V): CA 62.560 62.560 61.882 0.678 RESID 107 (V): CB 33.030 33.030 30.645 2.385 RESID 107 (V): H 7.600 7.600 7.497 0.103 RESID 108 (V): N 124.760 124.760 128.658 -3.898 RESID 108 (V): HA 4.240 4.240 3.856 0.384 RESID 108 (V): C 175.140 175.140 175.723 -0.583 RESID 108 (V): CA 61.980 61.980 63.232 -1.252 RESID 108 (V): CB 32.750 32.750 30.895 1.855 RESID 108 (V): H 7.960 7.960 8.329 -0.369 RESID 109 (Y): N 128.530 128.530 129.008 -0.478 RESID 109 (Y): HA 4.290 4.290 4.708 -0.418 RESID 109 (Y): C 175.140 175.140 175.624 -0.484 RESID 109 (Y): CA 57.050 57.050 55.355 1.695 RESID 109 (Y): CB 41.490 41.490 37.824 3.666 RESID 109 (Y): H 9.110 9.110 8.206 0.904 RESID 110 (T): N 116.180 116.180 120.686 -4.506 RESID 110 (T): HA 5.170 5.170 4.347 0.823 RESID 110 (T): C 173.440 173.440 174.804 -1.364 RESID 110 (T): CA 61.780 61.780 62.919 -1.139 RESID 110 (T): CB 71.530 71.530 69.462 2.068 RESID 110 (T): H 8.430 8.430 8.542 -0.112 RESID 111 (L): N 126.460 126.460 128.739 -2.279 RESID 111 (L): HA 4.870 4.870 4.611 0.259 RESID 111 (L): C 174.090 174.090 175.422 -1.332 RESID 111 (L): CA 53.310 53.310 54.578 -1.268 RESID 111 (L): CB 46.980 46.980 43.458 3.522 RESID 111 (L): H 9.030 9.030 8.452 0.578 RESID 112 (N): N 124.480 124.480 123.953 0.527 RESID 112 (N): HA 5.530 5.530 4.753 0.777 RESID 112 (N): C 174.960 174.960 175.057 -0.097 RESID 112 (N): CA 52.450 52.450 53.828 -1.378 RESID 112 (N): CB 40.080 40.080 38.357 1.723 RESID 112 (N): H 8.900 8.900 8.695 0.205 RESID 113 (I): N 123.500 123.500 124.549 -1.049 RESID 113 (I): HA 4.290 4.290 4.207 0.083 RESID 113 (I): C 173.790 173.790 175.442 -1.652 RESID 113 (I): CA 61.380 61.380 60.548 0.832 RESID 113 (I): CB 42.860 42.860 38.413 4.447 RESID 113 (I): H 9.460 9.460 8.290 1.170 RESID 114 (R): N 127.930 127.930 128.679 -0.749 RESID 114 (R): HA 4.810 4.810 4.322 0.488 RESID 114 (R): C 176.060 176.060 175.816 0.244 RESID 114 (R): CA 56.130 56.130 56.394 -0.264 RESID 114 (R): CB 31.110 31.110 30.900 0.210 RESID 114 (R): H 8.880 8.880 8.771 0.109 RESID 115 (G): N 115.780 115.780 113.605 2.175 RESID 115 (G): C 173.490 173.490 173.973 -0.483 RESID 115 (G): CA 44.900 44.900 44.300 0.600 RESID 115 (G): H 8.890 8.890 8.410 0.480 RESID 116 (K): N 128.040 128.040 124.751 3.289 RESID 116 (K): HA 3.600 3.600 3.967 -0.367 RESID 116 (K): C 177.760 177.760 177.850 -0.090 RESID 116 (K): CA 60.420 60.420 59.285 1.135 RESID 116 (K): CB 33.130 33.130 32.672 0.459 RESID 116 (K): H 8.650 8.650 8.644 0.006 RESID 117 (R): N 118.160 118.160 117.965 0.195 RESID 117 (R): HA 4.060 4.060 4.298 -0.238 RESID 117 (R): C 179.040 179.040 179.233 -0.193 RESID 117 (R): CA 58.950 58.950 58.752 0.198 RESID 117 (R): CB 29.320 29.320 29.049 0.271 RESID 117 (R): H 8.630 8.630 8.712 -0.082 RESID 118 (K): N 120.150 120.150 119.753 0.397 RESID 118 (K): HA 3.770 3.770 4.089 -0.319 RESID 118 (K): C 177.890 177.890 178.876 -0.986 RESID 118 (K): CA 59.890 59.890 59.525 0.365 RESID 118 (K): CB 31.440 31.440 32.023 -0.583 RESID 118 (K): H 8.030 8.030 7.947 0.083 RESID 119 (F): N 119.160 119.160 120.923 -1.763 RESID 119 (F): HA 3.990 3.990 4.059 -0.069 RESID 119 (F): C 176.080 176.080 177.269 -1.189 RESID 119 (F): CA 61.560 61.560 61.891 -0.331 RESID 119 (F): CB 38.780 38.780 39.076 -0.296 RESID 119 (F): H 8.400 8.400 8.577 -0.177 RESID 120 (E): N 117.300 117.300 117.556 -0.256 RESID 120 (E): HA 3.410 3.410 3.787 -0.377 RESID 120 (E): C 179.920 179.920 178.833 1.087 RESID 120 (E): CA 59.780 59.780 59.827 -0.047 RESID 120 (E): CB 29.140 29.140 29.232 -0.092 RESID 120 (E): H 8.380 8.380 9.041 -0.661 RESID 121 (K): N 119.680 119.680 119.147 0.533 RESID 121 (K): HA 4.110 4.110 4.076 0.034 RESID 121 (K): C 179.630 179.630 179.110 0.520 RESID 121 (K): CA 60.060 60.060 59.113 0.947 RESID 121 (K): CB 32.630 32.630 32.478 0.152 RESID 121 (K): H 7.610 7.610 7.485 0.125 RESID 122 (V): N 121.190 121.190 119.595 1.595 RESID 122 (V): HA 3.710 3.710 3.652 0.058 RESID 122 (V): C 177.170 177.170 177.884 -0.714 RESID 122 (V): CA 66.660 66.660 66.020 0.640 RESID 122 (V): CB 31.620 31.620 30.505 1.115 RESID 122 (V): H 8.360 8.360 7.838 0.522 RESID 123 (K): N 120.870 120.870 119.957 0.913 RESID 123 (K): HA 3.640 3.640 3.609 0.031 RESID 123 (K): C 177.230 177.230 178.494 -1.264 RESID 123 (K): CA 60.140 60.140 59.532 0.608 RESID 123 (K): CB 32.140 32.140 31.284 0.856 RESID 123 (K): H 8.980 8.980 8.453 0.527 RESID 124 (E): N 118.340 118.340 118.684 -0.344 RESID 124 (E): HA 4.020 4.020 4.060 -0.040 RESID 124 (E): C 177.850 177.850 178.763 -0.913 RESID 124 (E): CA 59.610 59.610 58.929 0.680 RESID 124 (E): CB 29.920 29.920 29.443 0.477 RESID 124 (E): H 7.620 7.620 7.620 0.000 RESID 125 (Y): N 119.830 119.830 121.086 -1.256 RESID 125 (Y): HA 4.160 4.160 4.228 -0.068 RESID 125 (Y): C 176.300 176.300 177.165 -0.865 RESID 125 (Y): CA 59.940 59.940 59.581 0.359 RESID 125 (Y): CB 38.590 38.590 38.369 0.221 RESID 125 (Y): H 7.470 7.470 7.953 -0.483 RESID 126 (K): N 119.020 119.020 119.782 -0.762 RESID 126 (K): HA 3.350 3.350 3.765 -0.415 RESID 126 (K): C 178.540 178.540 178.769 -0.229 RESID 126 (K): CA 60.590 60.590 59.286 1.304 RESID 126 (K): CB 32.820 32.820 31.554 1.266 RESID 126 (K): H 8.430 8.430 8.426 0.004 RESID 127 (E): N 118.370 118.370 120.487 -2.117 RESID 127 (E): HA 3.920 3.920 3.963 -0.043 RESID 127 (E): C 179.970 179.970 178.855 1.115 RESID 127 (E): CA 59.490 59.490 59.446 0.044 RESID 127 (E): CB 28.750 28.750 29.561 -0.811 RESID 127 (E): H 8.830 8.830 8.186 0.644 RESID 128 (A): N 125.230 125.230 122.785 2.445 RESID 128 (A): HA 4.030 4.030 4.107 -0.077 RESID 128 (A): C 179.300 179.300 179.976 -0.676 RESID 128 (A): CA 55.260 55.260 55.214 0.046 RESID 128 (A): CB 17.710 17.710 18.396 -0.686 RESID 128 (A): H 8.320 8.320 8.100 0.220 RESID 129 (L): N 117.660 117.660 118.761 -1.101 RESID 129 (L): HA 3.920 3.920 3.855 0.065 RESID 129 (L): C 181.420 181.420 179.145 2.275 RESID 129 (L): CA 57.740 57.740 57.853 -0.113 RESID 129 (L): CB 40.870 40.870 41.355 -0.485 RESID 129 (L): H 8.020 8.020 8.588 -0.568 RESID 130 (D): N 120.490 120.490 119.356 1.134 RESID 130 (D): HA 3.980 3.980 4.356 -0.376 RESID 130 (D): C 179.040 179.040 178.317 0.723 RESID 130 (D): CA 57.590 57.590 57.407 0.183 RESID 130 (D): CB 39.720 39.720 40.926 -1.206 RESID 130 (D): H 8.670 8.670 8.225 0.445 RESID 131 (L): N 123.210 123.210 119.930 3.280 RESID 131 (L): HA 4.540 4.540 4.271 0.269 RESID 131 (L): C 178.990 178.990 178.924 0.066 RESID 131 (L): CA 58.080 58.080 57.076 1.004 RESID 131 (L): CB 41.520 41.520 41.970 -0.450 RESID 131 (L): H 7.780 7.780 8.202 -0.422 RESID 132 (L): N 119.200 119.200 117.637 1.563 RESID 132 (L): HA 3.820 3.820 4.082 -0.262 RESID 132 (L): C 178.140 178.140 177.852 0.288 RESID 132 (L): CA 58.130 58.130 57.471 0.659 RESID 132 (L): CB 42.400 42.400 41.909 0.491 RESID 132 (L): H 7.820 7.820 8.108 -0.288 RESID 133 (D): N 114.800 114.800 116.641 -1.841 RESID 133 (D): HA 4.610 4.610 4.609 0.001 RESID 133 (D): C 176.460 176.460 175.387 1.073 RESID 133 (D): CA 55.550 55.550 53.596 1.954 RESID 133 (D): CB 41.780 41.780 40.892 0.888 RESID 133 (D): H 7.120 7.120 7.844 -0.724 RESID 134 (Y): N 121.170 121.170 118.108 3.062 RESID 134 (Y): HA 4.290 4.290 4.683 -0.393 RESID 134 (Y): C 176.620 176.620 174.735 1.885 RESID 134 (Y): CA 60.290 60.290 59.350 0.940 RESID 134 (Y): CB 42.990 42.990 41.207 1.783 RESID 134 (Y): H 7.850 7.850 7.682 0.168 RESID 135 (V): N 113.290 113.290 117.902 -4.612 RESID 135 (V): HA 4.000 4.000 3.805 0.195 RESID 135 (V): C 175.310 175.310 175.790 -0.480 RESID 135 (V): CA 62.040 62.040 61.710 0.330 RESID 135 (V): CB 33.060 33.060 31.762 1.298 RESID 135 (V): H 7.730 7.730 7.892 -0.162 RESID 136 (Q): N 122.110 122.110 119.802 2.308 RESID 136 (Q): HA 4.430 4.430 4.386 0.044 RESID 136 (Q): CA 54.780 54.780 54.289 0.491 RESID 136 (Q): CB 28.230 28.230 27.802 0.428 RESID 136 (Q): H 8.560 8.560 8.354 0.206 RESID 137 (P): HA 4.160 4.160 4.255 -0.095 RESID 137 (P): C 178.590 178.590 177.655 0.935 RESID 137 (P): CA 66.080 66.080 65.426 0.654 RESID 137 (P): CB 32.150 32.150 31.892 0.258 RESID 138 (D): N 115.890 115.890 118.369 -2.479 RESID 138 (D): HA 4.350 4.350 4.531 -0.181 RESID 138 (D): C 178.830 178.830 178.222 0.608 RESID 138 (D): CA 56.960 56.960 57.186 -0.226 RESID 138 (D): CB 39.400 39.400 40.407 -1.006 RESID 138 (D): H 8.870 8.870 8.637 0.233 RESID 139 (V): N 123.900 123.900 116.996 6.904 RESID 139 (V): HA 3.890 3.890 3.884 0.006 RESID 139 (V): C 177.550 177.550 177.080 0.470 RESID 139 (V): CA 65.570 65.570 66.281 -0.711 RESID 139 (V): CB 31.970 31.970 31.394 0.576 RESID 139 (V): H 7.530 7.530 7.750 -0.220 RESID 140 (K): N 118.910 118.910 120.493 -1.583 RESID 140 (K): HA 3.790 3.790 4.093 -0.303 RESID 140 (K): C 179.180 179.180 178.922 0.258 RESID 140 (K): CA 60.380 60.380 60.102 0.278 RESID 140 (K): CB 32.080 32.080 32.054 0.026 RESID 140 (K): H 7.320 7.320 7.409 -0.089 RESID 141 (K): N 119.300 119.300 120.222 -0.922 RESID 141 (K): HA 3.980 3.980 4.099 -0.119 RESID 141 (K): C 178.440 178.440 178.937 -0.497 RESID 141 (K): CA 59.420 59.420 59.206 0.213 RESID 141 (K): CB 32.480 32.480 32.334 0.146 RESID 141 (K): H 8.130 8.130 7.422 0.708 RESID 142 (A): N 122.910 122.910 121.379 1.531 RESID 142 (A): HA 4.090 4.090 4.313 -0.223 RESID 142 (A): C 180.100 180.100 178.747 1.353 RESID 142 (A): CA 55.000 55.000 54.681 0.319 RESID 142 (A): CB 18.180 18.180 18.153 0.027 RESID 142 (A): H 7.710 7.710 8.183 -0.473 RESID 143 (C): N 119.360 119.360 116.885 2.475 RESID 143 (C): HA 3.010 3.010 4.251 -1.241 RESID 143 (C): C 177.340 177.340 176.441 0.899 RESID 143 (C): CA 62.130 62.130 61.410 0.720 RESID 143 (C): CB 26.200 26.200 28.414 -2.214 RESID 143 (C): H 8.080 8.080 8.380 -0.300 RESID 144 (C): N 118.740 118.740 120.090 -1.350 RESID 144 (C): HA 4.270 4.270 4.033 0.237 RESID 144 (C): C 177.900 177.900 175.731 2.169 RESID 144 (C): CA 62.730 62.730 62.476 0.254 RESID 144 (C): CB 26.380 26.380 27.572 -1.192 RESID 144 (C): H 8.030 8.030 8.152 -0.122 RESID 145 (Q): N 119.020 119.020 114.444 4.576 RESID 145 (Q): HA 4.040 4.040 4.423 -0.383 RESID 145 (Q): C 178.480 178.480 176.569 1.911 RESID 145 (Q): CA 58.770 58.770 56.436 2.334 RESID 145 (Q): CB 28.430 28.430 28.767 -0.337 RESID 145 (Q): H 8.150 8.150 7.504 0.646 RESID 146 (R): N 118.880 118.880 122.188 -3.308 RESID 146 (R): HA 4.200 4.200 4.365 -0.165 RESID 146 (R): C 177.030 177.030 177.159 -0.129 RESID 146 (R): CA 57.560 57.560 57.273 0.287 RESID 146 (R): CB 29.870 29.870 32.174 -2.304 RESID 146 (R): H 7.870 7.870 8.185 -0.315 RESID 147 (N): N 115.040 115.040 113.830 1.210 RESID 147 (N): HA 4.710 4.710 4.754 -0.044 RESID 147 (N): C 174.370 174.370 174.002 0.368 RESID 147 (N): CA 54.340 54.340 53.159 1.181 RESID 147 (N): CB 40.880 40.880 40.459 0.421 RESID 147 (N): H 7.560 7.560 8.424 -0.864 RESID 148 (Q): N 121.860 121.860 119.899 1.961 RESID 148 (Q): HA 4.360 4.360 4.498 -0.138 RESID 148 (Q): C 174.800 174.800 174.183 0.617 RESID 148 (Q): CA 56.760 56.760 54.980 1.780 RESID 148 (Q): CB 28.820 28.820 31.744 -2.924 RESID 148 (Q): H 7.540 7.540 7.761 -0.221 N HA C CA CB H RESID 105 (G): 0.414 ----- -0.593 0.738 ----- 0.505 RESID 106 (D): -0.879 0.064 0.348 -0.066 -0.031 -0.089 RESID 107 (V): -0.300 -0.195 -1.061 0.678 2.385 0.103 RESID 108 (V): -3.898 0.384 -0.583 -1.252 1.855 -0.369 RESID 109 (Y): -0.478 -0.418 -0.484 1.695 3.666 0.904 RESID 110 (T): -4.506 0.823 -1.364 -1.139 2.068 -0.112 RESID 111 (L): -2.279 0.259 -1.332 -1.268 3.522 0.578 RESID 112 (N): 0.527 0.777 -0.097 -1.378 1.723 0.205 RESID 113 (I): -1.049 0.083 -1.652 0.832 4.447 1.170 RESID 114 (R): -0.749 0.488 0.244 -0.264 0.210 0.109 RESID 115 (G): 2.175 ----- -0.483 0.600 ----- 0.480 RESID 116 (K): 3.289 -0.367 -0.090 1.135 0.459 0.006 RESID 117 (R): 0.195 -0.238 -0.193 0.198 0.271 -0.082 RESID 118 (K): 0.397 -0.319 -0.986 0.365 -0.583 0.083 RESID 119 (F): -1.763 -0.069 -1.189 -0.331 -0.296 -0.177 RESID 120 (E): -0.256 -0.377 1.087 -0.047 -0.092 -0.661 RESID 121 (K): 0.533 0.034 0.520 0.947 0.152 0.125 RESID 122 (V): 1.595 0.058 -0.714 0.640 1.115 0.522 RESID 123 (K): 0.913 0.031 -1.264 0.608 0.856 0.527 RESID 124 (E): -0.344 -0.040 -0.913 0.680 0.477 0.000 RESID 125 (Y): -1.256 -0.068 -0.865 0.359 0.221 -0.483 RESID 126 (K): -0.762 -0.415 -0.229 1.304 1.266 0.004 RESID 127 (E): -2.117 -0.043 1.115 0.044 -0.811 0.644 RESID 128 (A): 2.445 -0.077 -0.676 0.046 -0.686 0.220 RESID 129 (L): -1.101 0.065 2.275 -0.113 -0.485 -0.568 RESID 130 (D): 1.134 -0.376 0.723 0.183 -1.206 0.445 RESID 131 (L): 3.280 0.269 0.066 1.004 -0.450 -0.422 RESID 132 (L): 1.563 -0.262 0.288 0.659 0.491 -0.288 RESID 133 (D): -1.841 0.001 1.073 1.954 0.888 -0.724 RESID 134 (Y): 3.062 -0.393 1.885 0.940 1.783 0.168 RESID 135 (V): -4.612 0.195 -0.480 0.330 1.298 -0.162 RESID 136 (Q): 2.308 0.044 ----- 0.491 0.428 0.206 RESID 137 (P): ----- -0.095 0.935 0.654 0.258 ----- RESID 138 (D): -2.479 -0.181 0.608 -0.226 -1.006 0.233 RESID 139 (V): 6.904 0.006 0.470 -0.711 0.576 -0.220 RESID 140 (K): -1.583 -0.303 0.258 0.278 0.026 -0.089 RESID 141 (K): -0.922 -0.119 -0.497 0.213 0.146 0.708 RESID 142 (A): 1.531 -0.223 1.353 0.319 0.027 -0.473 RESID 143 (C): 2.475 -1.241 0.899 0.720 -2.214 -0.300 RESID 144 (C): -1.350 0.237 2.169 0.254 -1.192 -0.122 RESID 145 (Q): 4.576 -0.383 1.911 2.334 -0.337 0.646 RESID 146 (R): -3.308 -0.165 -0.129 0.287 -2.304 -0.315 RESID 147 (N): 1.210 -0.044 0.368 1.181 0.421 -0.864 RESID 148 (Q): 1.961 -0.138 0.617 1.780 -2.924 -0.221 DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 44 Average Difference: -0.108 +/- 2.355 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 47 Average Difference: 0.039 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 44 Average Difference: -0.099 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 45 Average Difference: -0.413 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 1.509 ppm Count: 43 Average Difference: -0.369 +/- 1.481 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 44 Average Difference: -0.045 +/- 0.446 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 121.796 1.084 RESID 104 (D): HA 4.660 4.660 4.715 -0.055 RESID 104 (D): C 177.260 177.260 176.158 1.102 RESID 104 (D): CA 55.220 55.220 54.644 0.576 RESID 104 (D): CB 41.090 41.090 40.119 0.971 RESID 104 (D): H 8.710 8.710 8.178 0.532 RESID 105 (G): N 107.920 107.920 108.267 -0.347 RESID 105 (G): C 174.010 174.010 174.584 -0.574 RESID 105 (G): CA 45.830 45.830 45.175 0.655 RESID 105 (G): H 8.400 8.400 8.459 -0.059 RESID 106 (D): N 119.480 119.480 119.439 0.041 RESID 106 (D): HA 4.730 4.730 4.744 -0.014 RESID 106 (D): C 175.680 175.680 175.055 0.625 RESID 106 (D): CA 54.110 54.110 53.525 0.585 RESID 106 (D): CB 41.630 41.630 41.725 -0.095 RESID 106 (D): H 8.150 8.150 8.344 -0.194 RESID 107 (V): N 121.270 121.270 121.575 -0.305 RESID 107 (V): HA 3.830 3.830 3.995 -0.165 RESID 107 (V): C 174.160 174.160 175.123 -0.963 RESID 107 (V): CA 62.560 62.560 61.608 0.952 RESID 107 (V): CB 33.030 33.030 31.421 1.609 RESID 107 (V): H 7.600 7.600 7.463 0.137 RESID 108 (V): N 124.760 124.760 128.561 -3.801 RESID 108 (V): HA 4.240 4.240 3.859 0.381 RESID 108 (V): C 175.140 175.140 175.793 -0.653 RESID 108 (V): CA 61.980 61.980 63.232 -1.252 RESID 108 (V): CB 32.750 32.750 30.606 2.144 RESID 108 (V): H 7.960 7.960 8.323 -0.363 RESID 109 (Y): N 128.530 128.530 128.741 -0.211 RESID 109 (Y): HA 4.290 4.290 4.713 -0.423 RESID 109 (Y): C 175.140 175.140 175.720 -0.580 RESID 109 (Y): CA 57.050 57.050 55.556 1.494 RESID 109 (Y): CB 41.490 41.490 38.083 3.407 RESID 109 (Y): H 9.110 9.110 8.212 0.898 RESID 110 (T): N 116.180 116.180 120.770 -4.590 RESID 110 (T): HA 5.170 5.170 4.355 0.815 RESID 110 (T): C 173.440 173.440 174.791 -1.351 RESID 110 (T): CA 61.780 61.780 62.896 -1.116 RESID 110 (T): CB 71.530 71.530 69.488 2.042 RESID 110 (T): H 8.430 8.430 8.549 -0.119 RESID 111 (L): N 126.460 126.460 128.556 -2.096 RESID 111 (L): HA 4.870 4.870 4.588 0.282 RESID 111 (L): C 174.090 174.090 175.313 -1.223 RESID 111 (L): CA 53.310 53.310 54.636 -1.326 RESID 111 (L): CB 46.980 46.980 43.612 3.368 RESID 111 (L): H 9.030 9.030 8.434 0.596 RESID 112 (N): N 124.480 124.480 123.937 0.543 RESID 112 (N): HA 5.530 5.530 4.778 0.752 RESID 112 (N): C 174.960 174.960 175.074 -0.114 RESID 112 (N): CA 52.450 52.450 53.827 -1.377 RESID 112 (N): CB 40.080 40.080 38.529 1.551 RESID 112 (N): H 8.900 8.900 8.679 0.221 RESID 113 (I): N 123.500 123.500 124.855 -1.355 RESID 113 (I): HA 4.290 4.290 4.226 0.064 RESID 113 (I): C 173.790 173.790 175.344 -1.554 RESID 113 (I): CA 61.380 61.380 60.520 0.860 RESID 113 (I): CB 42.860 42.860 38.616 4.244 RESID 113 (I): H 9.460 9.460 8.399 1.060 RESID 114 (R): N 127.930 127.930 128.668 -0.738 RESID 114 (R): HA 4.810 4.810 4.344 0.466 RESID 114 (R): C 176.060 176.060 175.679 0.381 RESID 114 (R): CA 56.130 56.130 56.327 -0.197 RESID 114 (R): CB 31.110 31.110 30.842 0.268 RESID 114 (R): H 8.880 8.880 8.836 0.044 RESID 115 (G): N 115.780 115.780 113.527 2.253 RESID 115 (G): C 173.490 173.490 173.876 -0.386 RESID 115 (G): CA 44.900 44.900 44.274 0.626 RESID 115 (G): H 8.890 8.890 8.357 0.533 RESID 116 (K): N 128.040 128.040 124.575 3.465 RESID 116 (K): HA 3.600 3.600 3.983 -0.383 RESID 116 (K): C 177.760 177.760 177.921 -0.161 RESID 116 (K): CA 60.420 60.420 59.228 1.192 RESID 116 (K): CB 33.130 33.130 32.697 0.433 RESID 116 (K): H 8.650 8.650 8.637 0.013 RESID 117 (R): N 118.160 118.160 118.160 0.000 RESID 117 (R): HA 4.060 4.060 4.297 -0.237 RESID 117 (R): C 179.040 179.040 179.024 0.016 RESID 117 (R): CA 58.950 58.950 58.834 0.116 RESID 117 (R): CB 29.320 29.320 29.094 0.226 RESID 117 (R): H 8.630 8.630 8.664 -0.034 RESID 118 (K): N 120.150 120.150 119.858 0.292 RESID 118 (K): HA 3.770 3.770 4.095 -0.325 RESID 118 (K): C 177.890 177.890 178.851 -0.961 RESID 118 (K): CA 59.890 59.890 59.554 0.336 RESID 118 (K): CB 31.440 31.440 32.008 -0.568 RESID 118 (K): H 8.030 8.030 7.974 0.056 RESID 119 (F): N 119.160 119.160 120.881 -1.721 RESID 119 (F): HA 3.990 3.990 4.068 -0.078 RESID 119 (F): C 176.080 176.080 177.188 -1.108 RESID 119 (F): CA 61.560 61.560 61.787 -0.227 RESID 119 (F): CB 38.780 38.780 39.049 -0.269 RESID 119 (F): H 8.400 8.400 8.605 -0.205 RESID 120 (E): N 117.300 117.300 117.594 -0.294 RESID 120 (E): HA 3.410 3.410 3.794 -0.384 RESID 120 (E): C 179.920 179.920 178.833 1.087 RESID 120 (E): CA 59.780 59.780 59.699 0.081 RESID 120 (E): CB 29.140 29.140 29.213 -0.073 RESID 120 (E): H 8.380 8.380 8.804 -0.424 RESID 121 (K): N 119.680 119.680 119.306 0.374 RESID 121 (K): HA 4.110 4.110 4.064 0.046 RESID 121 (K): C 179.630 179.630 179.119 0.511 RESID 121 (K): CA 60.060 60.060 59.099 0.962 RESID 121 (K): CB 32.630 32.630 32.461 0.169 RESID 121 (K): H 7.610 7.610 7.504 0.106 RESID 122 (V): N 121.190 121.190 119.139 2.051 RESID 122 (V): HA 3.710 3.710 3.675 0.035 RESID 122 (V): C 177.170 177.170 177.900 -0.730 RESID 122 (V): CA 66.660 66.660 66.022 0.638 RESID 122 (V): CB 31.620 31.620 30.596 1.024 RESID 122 (V): H 8.360 8.360 7.863 0.497 RESID 123 (K): N 120.870 120.870 120.004 0.866 RESID 123 (K): HA 3.640 3.640 3.690 -0.050 RESID 123 (K): C 177.230 177.230 178.423 -1.193 RESID 123 (K): CA 60.140 60.140 59.560 0.580 RESID 123 (K): CB 32.140 32.140 31.140 1.000 RESID 123 (K): H 8.980 8.980 8.431 0.549 RESID 124 (E): N 118.340 118.340 119.384 -1.044 RESID 124 (E): HA 4.020 4.020 4.066 -0.046 RESID 124 (E): C 177.850 177.850 178.761 -0.911 RESID 124 (E): CA 59.610 59.610 59.184 0.426 RESID 124 (E): CB 29.920 29.920 29.181 0.739 RESID 124 (E): H 7.620 7.620 7.671 -0.051 RESID 125 (Y): N 119.830 119.830 120.377 -0.547 RESID 125 (Y): HA 4.160 4.160 4.296 -0.136 RESID 125 (Y): C 176.300 176.300 177.158 -0.858 RESID 125 (Y): CA 59.940 59.940 59.281 0.659 RESID 125 (Y): CB 38.590 38.590 38.551 0.039 RESID 125 (Y): H 7.470 7.470 7.730 -0.260 RESID 126 (K): N 119.020 119.020 119.990 -0.970 RESID 126 (K): HA 3.350 3.350 3.762 -0.412 RESID 126 (K): C 178.540 178.540 178.739 -0.199 RESID 126 (K): CA 60.590 60.590 59.394 1.196 RESID 126 (K): CB 32.820 32.820 31.576 1.244 RESID 126 (K): H 8.430 8.430 8.328 0.102 RESID 127 (E): N 118.370 118.370 120.274 -1.904 RESID 127 (E): HA 3.920 3.920 4.022 -0.102 RESID 127 (E): C 179.970 179.970 178.883 1.087 RESID 127 (E): CA 59.490 59.490 59.247 0.243 RESID 127 (E): CB 28.750 28.750 29.514 -0.764 RESID 127 (E): H 8.830 8.830 8.260 0.570 RESID 128 (A): N 125.230 125.230 122.895 2.335 RESID 128 (A): HA 4.030 4.030 4.139 -0.109 RESID 128 (A): C 179.300 179.300 179.894 -0.594 RESID 128 (A): CA 55.260 55.260 55.096 0.164 RESID 128 (A): CB 17.710 17.710 18.383 -0.673 RESID 128 (A): H 8.320 8.320 7.694 0.626 RESID 129 (L): N 117.660 117.660 119.158 -1.498 RESID 129 (L): HA 3.920 3.920 3.860 0.060 RESID 129 (L): C 181.420 181.420 179.011 2.409 RESID 129 (L): CA 57.740 57.740 57.868 -0.128 RESID 129 (L): CB 40.870 40.870 41.349 -0.479 RESID 129 (L): H 8.020 8.020 8.500 -0.480 RESID 130 (D): N 120.490 120.490 119.336 1.154 RESID 130 (D): HA 3.980 3.980 4.387 -0.407 RESID 130 (D): C 179.040 179.040 178.269 0.771 RESID 130 (D): CA 57.590 57.590 57.348 0.242 RESID 130 (D): CB 39.720 39.720 40.829 -1.109 RESID 130 (D): H 8.670 8.670 8.344 0.326 RESID 131 (L): N 123.210 123.210 119.889 3.321 RESID 131 (L): HA 4.540 4.540 4.268 0.272 RESID 131 (L): C 178.990 178.990 178.849 0.141 RESID 131 (L): CA 58.080 58.080 56.899 1.181 RESID 131 (L): CB 41.520 41.520 41.942 -0.422 RESID 131 (L): H 7.780 7.780 8.071 -0.291 RESID 132 (L): N 119.200 119.200 119.030 0.170 RESID 132 (L): HA 3.820 3.820 3.989 -0.169 RESID 132 (L): C 178.140 178.140 177.633 0.507 RESID 132 (L): CA 58.130 58.130 57.945 0.185 RESID 132 (L): CB 42.400 42.400 41.800 0.600 RESID 132 (L): H 7.820 7.820 8.232 -0.412 RESID 133 (D): N 114.800 114.800 115.239 -0.439 RESID 133 (D): HA 4.610 4.610 4.679 -0.069 RESID 133 (D): C 176.460 176.460 175.452 1.008 RESID 133 (D): CA 55.550 55.550 54.469 1.081 RESID 133 (D): CB 41.780 41.780 40.892 0.888 RESID 133 (D): H 7.120 7.120 7.938 -0.818 RESID 134 (Y): N 121.170 121.170 119.214 1.956 RESID 134 (Y): HA 4.290 4.290 4.657 -0.367 RESID 134 (Y): C 176.620 176.620 174.832 1.788 RESID 134 (Y): CA 60.290 60.290 59.474 0.816 RESID 134 (Y): CB 42.990 42.990 41.217 1.774 RESID 134 (Y): H 7.850 7.850 7.811 0.039 RESID 135 (V): N 113.290 113.290 118.209 -4.919 RESID 135 (V): HA 4.000 4.000 3.937 0.063 RESID 135 (V): C 175.310 175.310 175.678 -0.368 RESID 135 (V): CA 62.040 62.040 61.395 0.645 RESID 135 (V): CB 33.060 33.060 31.914 1.146 RESID 135 (V): H 7.730 7.730 7.784 -0.054 RESID 136 (Q): N 122.110 122.110 121.211 0.899 RESID 136 (Q): HA 4.430 4.430 4.312 0.118 RESID 136 (Q): CA 54.780 54.780 54.732 0.048 RESID 136 (Q): CB 28.230 28.230 28.129 0.101 RESID 136 (Q): H 8.560 8.560 8.316 0.244 RESID 137 (P): HA 4.160 4.160 4.190 -0.030 RESID 137 (P): C 178.590 178.590 177.496 1.094 RESID 137 (P): CA 66.080 66.080 65.377 0.703 RESID 137 (P): CB 32.150 32.150 31.805 0.345 RESID 138 (D): N 115.890 115.890 118.190 -2.300 RESID 138 (D): HA 4.350 4.350 4.485 -0.135 RESID 138 (D): C 178.830 178.830 178.617 0.213 RESID 138 (D): CA 56.960 56.960 57.470 -0.510 RESID 138 (D): CB 39.400 39.400 40.385 -0.984 RESID 138 (D): H 8.870 8.870 8.760 0.110 RESID 139 (V): N 123.900 123.900 115.842 8.058 RESID 139 (V): HA 3.890 3.890 3.837 0.053 RESID 139 (V): C 177.550 177.550 177.399 0.151 RESID 139 (V): CA 65.570 65.570 66.041 -0.471 RESID 139 (V): CB 31.970 31.970 31.646 0.324 RESID 139 (V): H 7.530 7.530 7.675 -0.145 RESID 140 (K): N 118.910 118.910 120.544 -1.634 RESID 140 (K): HA 3.790 3.790 4.075 -0.285 RESID 140 (K): C 179.180 179.180 178.784 0.396 RESID 140 (K): CA 60.380 60.380 59.958 0.422 RESID 140 (K): CB 32.080 32.080 32.105 -0.025 RESID 140 (K): H 7.320 7.320 7.374 -0.054 RESID 141 (K): N 119.300 119.300 120.272 -0.972 RESID 141 (K): HA 3.980 3.980 4.026 -0.046 RESID 141 (K): C 178.440 178.440 179.099 -0.659 RESID 141 (K): CA 59.420 59.420 59.364 0.056 RESID 141 (K): CB 32.480 32.480 32.260 0.220 RESID 141 (K): H 8.130 8.130 7.574 0.556 RESID 142 (A): N 122.910 122.910 121.091 1.819 RESID 142 (A): HA 4.090 4.090 4.169 -0.079 RESID 142 (A): C 180.100 180.100 178.715 1.385 RESID 142 (A): CA 55.000 55.000 54.609 0.391 RESID 142 (A): CB 18.180 18.180 18.232 -0.052 RESID 142 (A): H 7.710 7.710 8.107 -0.397 RESID 143 (C): N 119.360 119.360 116.674 2.686 RESID 143 (C): HA 3.010 3.010 4.195 -1.185 RESID 143 (C): C 177.340 177.340 176.406 0.934 RESID 143 (C): CA 62.130 62.130 62.050 0.081 RESID 143 (C): CB 26.200 26.200 28.604 -2.404 RESID 143 (C): H 8.080 8.080 8.227 -0.147 RESID 144 (C): N 118.740 118.740 119.745 -1.005 RESID 144 (C): HA 4.270 4.270 4.022 0.248 RESID 144 (C): C 177.900 177.900 175.602 2.298 RESID 144 (C): CA 62.730 62.730 62.318 0.412 RESID 144 (C): CB 26.380 26.380 27.736 -1.356 RESID 144 (C): H 8.030 8.030 8.457 -0.427 RESID 145 (Q): N 119.020 119.020 114.533 4.487 RESID 145 (Q): HA 4.040 4.040 4.405 -0.365 RESID 145 (Q): C 178.480 178.480 176.647 1.833 RESID 145 (Q): CA 58.770 58.770 56.363 2.407 RESID 145 (Q): CB 28.430 28.430 28.678 -0.248 RESID 145 (Q): H 8.150 8.150 7.454 0.696 RESID 146 (R): N 118.880 118.880 122.223 -3.343 RESID 146 (R): HA 4.200 4.200 4.346 -0.146 RESID 146 (R): C 177.030 177.030 177.225 -0.195 RESID 146 (R): CA 57.560 57.560 57.390 0.170 RESID 146 (R): CB 29.870 29.870 32.035 -2.165 RESID 146 (R): H 7.870 7.870 8.181 -0.311 RESID 147 (N): N 115.040 115.040 112.156 2.884 RESID 147 (N): HA 4.710 4.710 4.784 -0.074 RESID 147 (N): C 174.370 174.370 174.351 0.019 RESID 147 (N): CA 54.340 54.340 52.944 1.395 RESID 147 (N): CB 40.880 40.880 40.377 0.503 RESID 147 (N): H 7.560 7.560 8.310 -0.750 RESID 148 (Q): N 121.860 121.860 120.394 1.466 RESID 148 (Q): HA 4.360 4.360 4.674 -0.314 RESID 148 (Q): C 174.800 174.800 174.076 0.724 RESID 148 (Q): CA 56.760 56.760 55.063 1.697 RESID 148 (Q): CB 28.820 28.820 31.794 -2.974 RESID 148 (Q): H 7.540 7.540 7.746 -0.206 N HA C CA CB H RESID 105 (G): -0.347 ----- -0.574 0.655 ----- -0.059 RESID 106 (D): 0.041 -0.014 0.625 0.585 -0.095 -0.194 RESID 107 (V): -0.305 -0.165 -0.963 0.952 1.609 0.137 RESID 108 (V): -3.801 0.381 -0.653 -1.252 2.144 -0.363 RESID 109 (Y): -0.211 -0.423 -0.580 1.494 3.407 0.898 RESID 110 (T): -4.590 0.815 -1.351 -1.116 2.042 -0.119 RESID 111 (L): -2.096 0.282 -1.223 -1.326 3.368 0.596 RESID 112 (N): 0.543 0.752 -0.114 -1.377 1.551 0.221 RESID 113 (I): -1.355 0.064 -1.554 0.860 4.244 1.060 RESID 114 (R): -0.738 0.466 0.381 -0.197 0.268 0.044 RESID 115 (G): 2.253 ----- -0.386 0.626 ----- 0.533 RESID 116 (K): 3.465 -0.383 -0.161 1.192 0.433 0.013 RESID 117 (R): 0.000 -0.237 0.016 0.116 0.226 -0.034 RESID 118 (K): 0.292 -0.325 -0.961 0.336 -0.568 0.056 RESID 119 (F): -1.721 -0.078 -1.108 -0.227 -0.269 -0.205 RESID 120 (E): -0.294 -0.384 1.087 0.081 -0.073 -0.424 RESID 121 (K): 0.374 0.046 0.511 0.962 0.169 0.106 RESID 122 (V): 2.051 0.035 -0.730 0.638 1.024 0.497 RESID 123 (K): 0.866 -0.050 -1.193 0.580 1.000 0.549 RESID 124 (E): -1.044 -0.046 -0.911 0.426 0.739 -0.051 RESID 125 (Y): -0.547 -0.136 -0.858 0.659 0.039 -0.260 RESID 126 (K): -0.970 -0.412 -0.199 1.196 1.244 0.102 RESID 127 (E): -1.904 -0.102 1.087 0.243 -0.764 0.570 RESID 128 (A): 2.335 -0.109 -0.594 0.164 -0.673 0.626 RESID 129 (L): -1.498 0.060 2.409 -0.128 -0.479 -0.480 RESID 130 (D): 1.154 -0.407 0.771 0.242 -1.109 0.326 RESID 131 (L): 3.321 0.272 0.141 1.181 -0.422 -0.291 RESID 132 (L): 0.170 -0.169 0.507 0.185 0.600 -0.412 RESID 133 (D): -0.439 -0.069 1.008 1.081 0.888 -0.818 RESID 134 (Y): 1.956 -0.367 1.788 0.816 1.774 0.039 RESID 135 (V): -4.919 0.063 -0.368 0.645 1.146 -0.054 RESID 136 (Q): 0.899 0.118 ----- 0.048 0.101 0.244 RESID 137 (P): ----- -0.030 1.094 0.703 0.345 ----- RESID 138 (D): -2.300 -0.135 0.213 -0.510 -0.984 0.110 RESID 139 (V): 8.058 0.053 0.151 -0.471 0.324 -0.145 RESID 140 (K): -1.634 -0.285 0.396 0.422 -0.025 -0.054 RESID 141 (K): -0.972 -0.046 -0.659 0.056 0.220 0.556 RESID 142 (A): 1.819 -0.079 1.385 0.391 -0.052 -0.397 RESID 143 (C): 2.686 -1.185 0.934 0.081 -2.404 -0.147 RESID 144 (C): -1.005 0.248 2.298 0.412 -1.356 -0.427 RESID 145 (Q): 4.487 -0.365 1.833 2.407 -0.248 0.696 RESID 146 (R): -3.343 -0.146 -0.195 0.170 -2.165 -0.311 RESID 147 (N): 2.884 -0.074 0.019 1.395 0.503 -0.750 RESID 148 (Q): 1.466 -0.314 0.724 1.697 -2.974 -0.206 DATA CS_STAT_INFO N RMS: 2.391 ppm Count: 44 Average Difference: -0.140 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 47 Average Difference: 0.042 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 44 Average Difference: -0.117 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 45 Average Difference: -0.393 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 43 Average Difference: -0.366 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 44 Average Difference: -0.052 +/- 0.426 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 122.693 0.187 RESID 104 (D): HA 4.660 4.660 4.734 -0.074 RESID 104 (D): C 177.260 177.260 175.354 1.906 RESID 104 (D): CA 55.220 55.220 54.711 0.509 RESID 104 (D): CB 41.090 41.090 41.142 -0.052 RESID 104 (D): H 8.710 8.710 8.371 0.339 RESID 105 (G): N 107.920 107.920 109.530 -1.610 RESID 105 (G): C 174.010 174.010 174.783 -0.773 RESID 105 (G): CA 45.830 45.830 45.642 0.188 RESID 105 (G): H 8.400 8.400 8.645 -0.245 RESID 106 (D): N 119.480 119.480 120.380 -0.900 RESID 106 (D): HA 4.730 4.730 4.761 -0.031 RESID 106 (D): C 175.680 175.680 175.806 -0.126 RESID 106 (D): CA 54.110 54.110 54.018 0.092 RESID 106 (D): CB 41.630 41.630 42.239 -0.609 RESID 106 (D): H 8.150 8.150 8.478 -0.328 RESID 107 (V): N 121.270 121.270 121.334 -0.064 RESID 107 (V): HA 3.830 3.830 3.950 -0.120 RESID 107 (V): C 174.160 174.160 175.080 -0.920 RESID 107 (V): CA 62.560 62.560 61.716 0.844 RESID 107 (V): CB 33.030 33.030 31.204 1.826 RESID 107 (V): H 7.600 7.600 7.525 0.075 RESID 108 (V): N 124.760 124.760 128.835 -4.075 RESID 108 (V): HA 4.240 4.240 3.883 0.357 RESID 108 (V): C 175.140 175.140 175.803 -0.663 RESID 108 (V): CA 61.980 61.980 63.221 -1.241 RESID 108 (V): CB 32.750 32.750 31.151 1.599 RESID 108 (V): H 7.960 7.960 8.373 -0.413 RESID 109 (Y): N 128.530 128.530 128.859 -0.329 RESID 109 (Y): HA 4.290 4.290 4.707 -0.417 RESID 109 (Y): C 175.140 175.140 175.669 -0.529 RESID 109 (Y): CA 57.050 57.050 55.451 1.599 RESID 109 (Y): CB 41.490 41.490 38.144 3.346 RESID 109 (Y): H 9.110 9.110 8.274 0.836 RESID 110 (T): N 116.180 116.180 120.896 -4.716 RESID 110 (T): HA 5.170 5.170 4.368 0.802 RESID 110 (T): C 173.440 173.440 174.672 -1.232 RESID 110 (T): CA 61.780 61.780 62.842 -1.062 RESID 110 (T): CB 71.530 71.530 69.480 2.050 RESID 110 (T): H 8.430 8.430 8.525 -0.095 RESID 111 (L): N 126.460 126.460 129.150 -2.690 RESID 111 (L): HA 4.870 4.870 4.607 0.263 RESID 111 (L): C 174.090 174.090 175.435 -1.345 RESID 111 (L): CA 53.310 53.310 54.572 -1.262 RESID 111 (L): CB 46.980 46.980 43.425 3.555 RESID 111 (L): H 9.030 9.030 8.467 0.563 RESID 112 (N): N 124.480 124.480 124.241 0.239 RESID 112 (N): HA 5.530 5.530 4.798 0.732 RESID 112 (N): C 174.960 174.960 175.084 -0.124 RESID 112 (N): CA 52.450 52.450 53.732 -1.282 RESID 112 (N): CB 40.080 40.080 38.528 1.552 RESID 112 (N): H 8.900 8.900 8.716 0.184 RESID 113 (I): N 123.500 123.500 124.910 -1.410 RESID 113 (I): HA 4.290 4.290 4.208 0.082 RESID 113 (I): C 173.790 173.790 175.371 -1.581 RESID 113 (I): CA 61.380 61.380 60.523 0.857 RESID 113 (I): CB 42.860 42.860 38.262 4.598 RESID 113 (I): H 9.460 9.460 8.381 1.079 RESID 114 (R): N 127.930 127.930 128.605 -0.675 RESID 114 (R): HA 4.810 4.810 4.314 0.496 RESID 114 (R): C 176.060 176.060 175.773 0.287 RESID 114 (R): CA 56.130 56.130 56.436 -0.306 RESID 114 (R): CB 31.110 31.110 30.875 0.235 RESID 114 (R): H 8.880 8.880 8.724 0.156 RESID 115 (G): N 115.780 115.780 113.460 2.320 RESID 115 (G): C 173.490 173.490 173.879 -0.389 RESID 115 (G): CA 44.900 44.900 44.271 0.629 RESID 115 (G): H 8.890 8.890 8.373 0.517 RESID 116 (K): N 128.040 128.040 124.388 3.652 RESID 116 (K): HA 3.600 3.600 4.007 -0.407 RESID 116 (K): C 177.760 177.760 177.899 -0.139 RESID 116 (K): CA 60.420 60.420 59.185 1.235 RESID 116 (K): CB 33.130 33.130 32.700 0.430 RESID 116 (K): H 8.650 8.650 8.640 0.010 RESID 117 (R): N 118.160 118.160 118.070 0.090 RESID 117 (R): HA 4.060 4.060 4.383 -0.323 RESID 117 (R): C 179.040 179.040 179.290 -0.250 RESID 117 (R): CA 58.950 58.950 58.581 0.369 RESID 117 (R): CB 29.320 29.320 29.075 0.245 RESID 117 (R): H 8.630 8.630 8.712 -0.082 RESID 118 (K): N 120.150 120.150 119.850 0.300 RESID 118 (K): HA 3.770 3.770 4.089 -0.319 RESID 118 (K): C 177.890 177.890 178.839 -0.949 RESID 118 (K): CA 59.890 59.890 59.557 0.333 RESID 118 (K): CB 31.440 31.440 32.005 -0.565 RESID 118 (K): H 8.030 8.030 7.970 0.060 RESID 119 (F): N 119.160 119.160 120.066 -0.906 RESID 119 (F): HA 3.990 3.990 4.070 -0.080 RESID 119 (F): C 176.080 176.080 177.309 -1.229 RESID 119 (F): CA 61.560 61.560 61.511 0.049 RESID 119 (F): CB 38.780 38.780 39.149 -0.369 RESID 119 (F): H 8.400 8.400 8.371 0.029 RESID 120 (E): N 117.300 117.300 117.586 -0.286 RESID 120 (E): HA 3.410 3.410 3.785 -0.375 RESID 120 (E): C 179.920 179.920 178.878 1.042 RESID 120 (E): CA 59.780 59.780 59.806 -0.026 RESID 120 (E): CB 29.140 29.140 29.211 -0.071 RESID 120 (E): H 8.380 8.380 8.914 -0.534 RESID 121 (K): N 119.680 119.680 119.186 0.494 RESID 121 (K): HA 4.110 4.110 4.048 0.062 RESID 121 (K): C 179.630 179.630 179.097 0.533 RESID 121 (K): CA 60.060 60.060 59.049 1.011 RESID 121 (K): CB 32.630 32.630 32.444 0.186 RESID 121 (K): H 7.610 7.610 7.506 0.104 RESID 122 (V): N 121.190 121.190 119.601 1.589 RESID 122 (V): HA 3.710 3.710 3.599 0.111 RESID 122 (V): C 177.170 177.170 177.847 -0.677 RESID 122 (V): CA 66.660 66.660 66.558 0.102 RESID 122 (V): CB 31.620 31.620 31.001 0.619 RESID 122 (V): H 8.360 8.360 7.923 0.437 RESID 123 (K): N 120.870 120.870 119.511 1.359 RESID 123 (K): HA 3.640 3.640 3.590 0.050 RESID 123 (K): C 177.230 177.230 178.241 -1.011 RESID 123 (K): CA 60.140 60.140 59.571 0.569 RESID 123 (K): CB 32.140 32.140 31.215 0.925 RESID 123 (K): H 8.980 8.980 8.371 0.609 RESID 124 (E): N 118.340 118.340 118.626 -0.286 RESID 124 (E): HA 4.020 4.020 4.026 -0.006 RESID 124 (E): C 177.850 177.850 178.821 -0.971 RESID 124 (E): CA 59.610 59.610 59.445 0.165 RESID 124 (E): CB 29.920 29.920 29.282 0.638 RESID 124 (E): H 7.620 7.620 7.737 -0.117 RESID 125 (Y): N 119.830 119.830 119.844 -0.014 RESID 125 (Y): HA 4.160 4.160 4.288 -0.128 RESID 125 (Y): C 176.300 176.300 177.193 -0.893 RESID 125 (Y): CA 59.940 59.940 59.504 0.436 RESID 125 (Y): CB 38.590 38.590 38.382 0.208 RESID 125 (Y): H 7.470 7.470 7.481 -0.011 RESID 126 (K): N 119.020 119.020 119.985 -0.965 RESID 126 (K): HA 3.350 3.350 3.737 -0.387 RESID 126 (K): C 178.540 178.540 178.636 -0.096 RESID 126 (K): CA 60.590 60.590 59.501 1.089 RESID 126 (K): CB 32.820 32.820 31.587 1.232 RESID 126 (K): H 8.430 8.430 8.298 0.132 RESID 127 (E): N 118.370 118.370 120.586 -2.216 RESID 127 (E): HA 3.920 3.920 3.968 -0.048 RESID 127 (E): C 179.970 179.970 178.952 1.018 RESID 127 (E): CA 59.490 59.490 59.326 0.164 RESID 127 (E): CB 28.750 28.750 29.534 -0.784 RESID 127 (E): H 8.830 8.830 8.220 0.610 RESID 128 (A): N 125.230 125.230 122.747 2.483 RESID 128 (A): HA 4.030 4.030 4.108 -0.078 RESID 128 (A): C 179.300 179.300 179.850 -0.550 RESID 128 (A): CA 55.260 55.260 55.153 0.107 RESID 128 (A): CB 17.710 17.710 18.362 -0.652 RESID 128 (A): H 8.320 8.320 7.781 0.539 RESID 129 (L): N 117.660 117.660 119.060 -1.400 RESID 129 (L): HA 3.920 3.920 3.810 0.110 RESID 129 (L): C 181.420 181.420 179.126 2.294 RESID 129 (L): CA 57.740 57.740 57.882 -0.142 RESID 129 (L): CB 40.870 40.870 41.285 -0.415 RESID 129 (L): H 8.020 8.020 8.509 -0.489 RESID 130 (D): N 120.490 120.490 119.277 1.213 RESID 130 (D): HA 3.980 3.980 4.353 -0.373 RESID 130 (D): C 179.040 179.040 178.302 0.738 RESID 130 (D): CA 57.590 57.590 57.270 0.320 RESID 130 (D): CB 39.720 39.720 40.808 -1.088 RESID 130 (D): H 8.670 8.670 8.188 0.482 RESID 131 (L): N 123.210 123.210 119.920 3.290 RESID 131 (L): HA 4.540 4.540 4.251 0.289 RESID 131 (L): C 178.990 178.990 178.969 0.021 RESID 131 (L): CA 58.080 58.080 57.003 1.077 RESID 131 (L): CB 41.520 41.520 41.921 -0.401 RESID 131 (L): H 7.780 7.780 8.047 -0.267 RESID 132 (L): N 119.200 119.200 118.151 1.049 RESID 132 (L): HA 3.820 3.820 4.012 -0.192 RESID 132 (L): C 178.140 178.140 177.853 0.287 RESID 132 (L): CA 58.130 58.130 58.006 0.124 RESID 132 (L): CB 42.400 42.400 41.920 0.480 RESID 132 (L): H 7.820 7.820 8.175 -0.355 RESID 133 (D): N 114.800 114.800 115.424 -0.624 RESID 133 (D): HA 4.610 4.610 4.684 -0.074 RESID 133 (D): C 176.460 176.460 175.570 0.890 RESID 133 (D): CA 55.550 55.550 53.993 1.557 RESID 133 (D): CB 41.780 41.780 41.124 0.655 RESID 133 (D): H 7.120 7.120 7.753 -0.633 RESID 134 (Y): N 121.170 121.170 118.399 2.771 RESID 134 (Y): HA 4.290 4.290 4.629 -0.339 RESID 134 (Y): C 176.620 176.620 174.765 1.855 RESID 134 (Y): CA 60.290 60.290 59.509 0.781 RESID 134 (Y): CB 42.990 42.990 41.196 1.794 RESID 134 (Y): H 7.850 7.850 7.759 0.091 RESID 135 (V): N 113.290 113.290 117.205 -3.915 RESID 135 (V): HA 4.000 4.000 3.825 0.175 RESID 135 (V): C 175.310 175.310 175.763 -0.453 RESID 135 (V): CA 62.040 62.040 61.662 0.378 RESID 135 (V): CB 33.060 33.060 32.234 0.826 RESID 135 (V): H 7.730 7.730 7.712 0.018 RESID 136 (Q): N 122.110 122.110 119.964 2.146 RESID 136 (Q): HA 4.430 4.430 4.300 0.130 RESID 136 (Q): CA 54.780 54.780 54.994 -0.214 RESID 136 (Q): CB 28.230 28.230 28.032 0.198 RESID 136 (Q): H 8.560 8.560 8.355 0.205 RESID 137 (P): HA 4.160 4.160 4.254 -0.094 RESID 137 (P): C 178.590 178.590 177.708 0.882 RESID 137 (P): CA 66.080 66.080 65.429 0.651 RESID 137 (P): CB 32.150 32.150 31.889 0.261 RESID 138 (D): N 115.890 115.890 118.827 -2.937 RESID 138 (D): HA 4.350 4.350 4.430 -0.080 RESID 138 (D): C 178.830 178.830 178.506 0.324 RESID 138 (D): CA 56.960 56.960 57.663 -0.703 RESID 138 (D): CB 39.400 39.400 40.243 -0.843 RESID 138 (D): H 8.870 8.870 8.841 0.029 RESID 139 (V): N 123.900 123.900 116.117 7.783 RESID 139 (V): HA 3.890 3.890 3.806 0.084 RESID 139 (V): C 177.550 177.550 177.412 0.138 RESID 139 (V): CA 65.570 65.570 65.978 -0.408 RESID 139 (V): CB 31.970 31.970 31.704 0.266 RESID 139 (V): H 7.530 7.530 7.544 -0.014 RESID 140 (K): N 118.910 118.910 120.705 -1.795 RESID 140 (K): HA 3.790 3.790 4.074 -0.284 RESID 140 (K): C 179.180 179.180 178.684 0.496 RESID 140 (K): CA 60.380 60.380 60.019 0.361 RESID 140 (K): CB 32.080 32.080 31.988 0.092 RESID 140 (K): H 7.320 7.320 7.530 -0.210 RESID 141 (K): N 119.300 119.300 119.294 0.006 RESID 141 (K): HA 3.980 3.980 4.057 -0.077 RESID 141 (K): C 178.440 178.440 178.917 -0.477 RESID 141 (K): CA 59.420 59.420 59.578 -0.158 RESID 141 (K): CB 32.480 32.480 32.141 0.339 RESID 141 (K): H 8.130 8.130 7.412 0.718 RESID 142 (A): N 122.910 122.910 121.387 1.523 RESID 142 (A): HA 4.090 4.090 4.402 -0.312 RESID 142 (A): C 180.100 180.100 178.408 1.692 RESID 142 (A): CA 55.000 55.000 54.288 0.712 RESID 142 (A): CB 18.180 18.180 18.561 -0.381 RESID 142 (A): H 7.710 7.710 8.252 -0.542 RESID 143 (C): N 119.360 119.360 116.391 2.969 RESID 143 (C): HA 3.010 3.010 4.167 -1.157 RESID 143 (C): C 177.340 177.340 176.427 0.913 RESID 143 (C): CA 62.130 62.130 62.179 -0.049 RESID 143 (C): CB 26.200 26.200 28.335 -2.135 RESID 143 (C): H 8.080 8.080 8.391 -0.311 RESID 144 (C): N 118.740 118.740 118.752 -0.012 RESID 144 (C): HA 4.270 4.270 4.099 0.171 RESID 144 (C): C 177.900 177.900 175.231 2.669 RESID 144 (C): CA 62.730 62.730 62.605 0.125 RESID 144 (C): CB 26.380 26.380 28.233 -1.853 RESID 144 (C): H 8.030 8.030 8.097 -0.067 RESID 145 (Q): N 119.020 119.020 114.912 4.108 RESID 145 (Q): HA 4.040 4.040 4.409 -0.369 RESID 145 (Q): C 178.480 178.480 176.160 2.320 RESID 145 (Q): CA 58.770 58.770 56.092 2.678 RESID 145 (Q): CB 28.430 28.430 28.615 -0.185 RESID 145 (Q): H 8.150 8.150 7.442 0.708 RESID 146 (R): N 118.880 118.880 121.946 -3.066 RESID 146 (R): HA 4.200 4.200 4.461 -0.261 RESID 146 (R): C 177.030 177.030 176.986 0.044 RESID 146 (R): CA 57.560 57.560 57.300 0.260 RESID 146 (R): CB 29.870 29.870 32.215 -2.345 RESID 146 (R): H 7.870 7.870 8.334 -0.464 RESID 147 (N): N 115.040 115.040 114.411 0.629 RESID 147 (N): HA 4.710 4.710 4.864 -0.154 RESID 147 (N): C 174.370 174.370 174.731 -0.361 RESID 147 (N): CA 54.340 54.340 53.067 1.273 RESID 147 (N): CB 40.880 40.880 40.315 0.565 RESID 147 (N): H 7.560 7.560 8.271 -0.711 RESID 148 (Q): N 121.860 121.860 120.569 1.291 RESID 148 (Q): HA 4.360 4.360 4.474 -0.114 RESID 148 (Q): C 174.800 174.800 173.831 0.969 RESID 148 (Q): CA 56.760 56.760 55.079 1.681 RESID 148 (Q): CB 28.820 28.820 31.788 -2.968 RESID 148 (Q): H 7.540 7.540 7.712 -0.172 N HA C CA CB H RESID 105 (G): -1.610 ----- -0.773 0.188 ----- -0.245 RESID 106 (D): -0.900 -0.031 -0.126 0.092 -0.609 -0.328 RESID 107 (V): -0.064 -0.120 -0.920 0.844 1.826 0.075 RESID 108 (V): -4.075 0.357 -0.663 -1.241 1.599 -0.413 RESID 109 (Y): -0.329 -0.417 -0.529 1.599 3.346 0.836 RESID 110 (T): -4.716 0.802 -1.232 -1.062 2.050 -0.095 RESID 111 (L): -2.690 0.263 -1.345 -1.262 3.555 0.563 RESID 112 (N): 0.239 0.732 -0.124 -1.282 1.552 0.184 RESID 113 (I): -1.410 0.082 -1.581 0.857 4.598 1.079 RESID 114 (R): -0.675 0.496 0.287 -0.306 0.235 0.156 RESID 115 (G): 2.320 ----- -0.389 0.629 ----- 0.517 RESID 116 (K): 3.652 -0.407 -0.139 1.235 0.430 0.010 RESID 117 (R): 0.090 -0.323 -0.250 0.369 0.245 -0.082 RESID 118 (K): 0.300 -0.319 -0.949 0.333 -0.565 0.060 RESID 119 (F): -0.906 -0.080 -1.229 0.049 -0.369 0.029 RESID 120 (E): -0.286 -0.375 1.042 -0.026 -0.071 -0.534 RESID 121 (K): 0.494 0.062 0.533 1.011 0.186 0.104 RESID 122 (V): 1.589 0.111 -0.677 0.102 0.619 0.437 RESID 123 (K): 1.359 0.050 -1.011 0.569 0.925 0.609 RESID 124 (E): -0.286 -0.006 -0.971 0.165 0.638 -0.117 RESID 125 (Y): -0.014 -0.128 -0.893 0.436 0.208 -0.011 RESID 126 (K): -0.965 -0.387 -0.096 1.089 1.232 0.132 RESID 127 (E): -2.216 -0.048 1.018 0.164 -0.784 0.610 RESID 128 (A): 2.483 -0.078 -0.550 0.107 -0.652 0.539 RESID 129 (L): -1.400 0.110 2.294 -0.142 -0.415 -0.489 RESID 130 (D): 1.213 -0.373 0.738 0.320 -1.088 0.482 RESID 131 (L): 3.290 0.289 0.021 1.077 -0.401 -0.267 RESID 132 (L): 1.049 -0.192 0.287 0.124 0.480 -0.355 RESID 133 (D): -0.624 -0.074 0.890 1.557 0.655 -0.633 RESID 134 (Y): 2.771 -0.339 1.855 0.781 1.794 0.091 RESID 135 (V): -3.915 0.175 -0.453 0.378 0.826 0.018 RESID 136 (Q): 2.146 0.130 ----- -0.214 0.198 0.205 RESID 137 (P): ----- -0.094 0.882 0.651 0.261 ----- RESID 138 (D): -2.937 -0.080 0.324 -0.703 -0.843 0.029 RESID 139 (V): 7.783 0.084 0.138 -0.408 0.266 -0.014 RESID 140 (K): -1.795 -0.284 0.496 0.361 0.092 -0.210 RESID 141 (K): 0.006 -0.077 -0.477 -0.158 0.339 0.718 RESID 142 (A): 1.523 -0.312 1.692 0.712 -0.381 -0.542 RESID 143 (C): 2.969 -1.157 0.913 -0.049 -2.135 -0.311 RESID 144 (C): -0.012 0.171 2.669 0.125 -1.853 -0.067 RESID 145 (Q): 4.108 -0.369 2.320 2.678 -0.185 0.708 RESID 146 (R): -3.066 -0.261 0.044 0.260 -2.345 -0.464 RESID 147 (N): 0.629 -0.154 -0.361 1.273 0.565 -0.711 RESID 148 (Q): 1.291 -0.114 0.969 1.681 -2.968 -0.172 DATA CS_STAT_INFO N RMS: 2.354 ppm Count: 44 Average Difference: -0.150 +/- 2.376 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 47 Average Difference: 0.043 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 44 Average Difference: -0.127 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 45 Average Difference: -0.344 +/- 0.797 ppm DATA CS_STAT_INFO CB RMS: 1.469 ppm Count: 43 Average Difference: -0.302 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 44 Average Difference: -0.056 +/- 0.424 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 120.828 2.052 RESID 104 (D): HA 4.660 4.660 4.615 0.045 RESID 104 (D): C 177.260 177.260 176.521 0.739 RESID 104 (D): CA 55.220 55.220 54.556 0.664 RESID 104 (D): CB 41.090 41.090 40.910 0.180 RESID 104 (D): H 8.710 8.710 8.340 0.370 RESID 105 (G): N 107.920 107.920 108.152 -0.232 RESID 105 (G): C 174.010 174.010 174.220 -0.210 RESID 105 (G): CA 45.830 45.830 45.170 0.659 RESID 105 (G): H 8.400 8.400 7.847 0.553 RESID 106 (D): N 119.480 119.480 119.024 0.456 RESID 106 (D): HA 4.730 4.730 4.698 0.032 RESID 106 (D): C 175.680 175.680 175.285 0.395 RESID 106 (D): CA 54.110 54.110 53.385 0.725 RESID 106 (D): CB 41.630 41.630 41.616 0.014 RESID 106 (D): H 8.150 8.150 8.073 0.077 RESID 107 (V): N 121.270 121.270 121.441 -0.171 RESID 107 (V): HA 3.830 3.830 4.065 -0.235 RESID 107 (V): C 174.160 174.160 175.214 -1.054 RESID 107 (V): CA 62.560 62.560 61.810 0.750 RESID 107 (V): CB 33.030 33.030 31.701 1.329 RESID 107 (V): H 7.600 7.600 7.483 0.117 RESID 108 (V): N 124.760 124.760 129.075 -4.315 RESID 108 (V): HA 4.240 4.240 3.901 0.339 RESID 108 (V): C 175.140 175.140 175.817 -0.677 RESID 108 (V): CA 61.980 61.980 63.503 -1.523 RESID 108 (V): CB 32.750 32.750 30.986 1.764 RESID 108 (V): H 7.960 7.960 8.514 -0.554 RESID 109 (Y): N 128.530 128.530 129.239 -0.709 RESID 109 (Y): HA 4.290 4.290 4.692 -0.402 RESID 109 (Y): C 175.140 175.140 175.635 -0.495 RESID 109 (Y): CA 57.050 57.050 55.484 1.566 RESID 109 (Y): CB 41.490 41.490 37.796 3.694 RESID 109 (Y): H 9.110 9.110 8.326 0.784 RESID 110 (T): N 116.180 116.180 120.957 -4.777 RESID 110 (T): HA 5.170 5.170 4.331 0.839 RESID 110 (T): C 173.440 173.440 174.655 -1.215 RESID 110 (T): CA 61.780 61.780 62.973 -1.193 RESID 110 (T): CB 71.530 71.530 69.403 2.127 RESID 110 (T): H 8.430 8.430 8.538 -0.108 RESID 111 (L): N 126.460 126.460 128.269 -1.809 RESID 111 (L): HA 4.870 4.870 4.580 0.290 RESID 111 (L): C 174.090 174.090 175.345 -1.255 RESID 111 (L): CA 53.310 53.310 54.250 -0.940 RESID 111 (L): CB 46.980 46.980 43.240 3.740 RESID 111 (L): H 9.030 9.030 8.471 0.559 RESID 112 (N): N 124.480 124.480 123.973 0.507 RESID 112 (N): HA 5.530 5.530 4.764 0.766 RESID 112 (N): C 174.960 174.960 175.048 -0.088 RESID 112 (N): CA 52.450 52.450 53.710 -1.260 RESID 112 (N): CB 40.080 40.080 38.450 1.630 RESID 112 (N): H 8.900 8.900 8.717 0.183 RESID 113 (I): N 123.500 123.500 124.661 -1.161 RESID 113 (I): HA 4.290 4.290 4.234 0.056 RESID 113 (I): C 173.790 173.790 175.272 -1.482 RESID 113 (I): CA 61.380 61.380 60.415 0.965 RESID 113 (I): CB 42.860 42.860 38.506 4.354 RESID 113 (I): H 9.460 9.460 8.422 1.038 RESID 114 (R): N 127.930 127.930 127.555 0.375 RESID 114 (R): HA 4.810 4.810 4.315 0.495 RESID 114 (R): C 176.060 176.060 176.115 -0.055 RESID 114 (R): CA 56.130 56.130 56.703 -0.573 RESID 114 (R): CB 31.110 31.110 30.754 0.356 RESID 114 (R): H 8.880 8.880 8.726 0.154 RESID 115 (G): N 115.780 115.780 113.318 2.462 RESID 115 (G): C 173.490 173.490 174.157 -0.667 RESID 115 (G): CA 44.900 44.900 44.383 0.517 RESID 115 (G): H 8.890 8.890 8.250 0.640 RESID 116 (K): N 128.040 128.040 124.538 3.502 RESID 116 (K): HA 3.600 3.600 3.947 -0.347 RESID 116 (K): C 177.760 177.760 177.980 -0.220 RESID 116 (K): CA 60.420 60.420 59.217 1.203 RESID 116 (K): CB 33.130 33.130 32.658 0.472 RESID 116 (K): H 8.650 8.650 8.633 0.017 RESID 117 (R): N 118.160 118.160 118.101 0.059 RESID 117 (R): HA 4.060 4.060 4.369 -0.309 RESID 117 (R): C 179.040 179.040 179.187 -0.147 RESID 117 (R): CA 58.950 58.950 59.184 -0.234 RESID 117 (R): CB 29.320 29.320 29.312 0.008 RESID 117 (R): H 8.630 8.630 8.696 -0.066 RESID 118 (K): N 120.150 120.150 119.626 0.524 RESID 118 (K): HA 3.770 3.770 4.090 -0.320 RESID 118 (K): C 177.890 177.890 178.883 -0.993 RESID 118 (K): CA 59.890 59.890 59.566 0.323 RESID 118 (K): CB 31.440 31.440 32.002 -0.562 RESID 118 (K): H 8.030 8.030 7.969 0.061 RESID 119 (F): N 119.160 119.160 120.813 -1.653 RESID 119 (F): HA 3.990 3.990 4.069 -0.079 RESID 119 (F): C 176.080 176.080 177.195 -1.115 RESID 119 (F): CA 61.560 61.560 61.765 -0.205 RESID 119 (F): CB 38.780 38.780 39.026 -0.246 RESID 119 (F): H 8.400 8.400 8.445 -0.045 RESID 120 (E): N 117.300 117.300 117.656 -0.356 RESID 120 (E): HA 3.410 3.410 3.841 -0.431 RESID 120 (E): C 179.920 179.920 178.862 1.058 RESID 120 (E): CA 59.780 59.780 59.795 -0.015 RESID 120 (E): CB 29.140 29.140 29.235 -0.095 RESID 120 (E): H 8.380 8.380 8.975 -0.595 RESID 121 (K): N 119.680 119.680 119.194 0.486 RESID 121 (K): HA 4.110 4.110 4.070 0.040 RESID 121 (K): C 179.630 179.630 179.143 0.487 RESID 121 (K): CA 60.060 60.060 59.068 0.992 RESID 121 (K): CB 32.630 32.630 32.452 0.179 RESID 121 (K): H 7.610 7.610 7.505 0.105 RESID 122 (V): N 121.190 121.190 119.414 1.776 RESID 122 (V): HA 3.710 3.710 3.648 0.062 RESID 122 (V): C 177.170 177.170 177.849 -0.679 RESID 122 (V): CA 66.660 66.660 66.070 0.590 RESID 122 (V): CB 31.620 31.620 30.604 1.016 RESID 122 (V): H 8.360 8.360 7.933 0.427 RESID 123 (K): N 120.870 120.870 119.745 1.125 RESID 123 (K): HA 3.640 3.640 3.610 0.030 RESID 123 (K): C 177.230 177.230 178.396 -1.166 RESID 123 (K): CA 60.140 60.140 59.659 0.481 RESID 123 (K): CB 32.140 32.140 31.118 1.022 RESID 123 (K): H 8.980 8.980 8.425 0.555 RESID 124 (E): N 118.340 118.340 118.634 -0.294 RESID 124 (E): HA 4.020 4.020 4.032 -0.012 RESID 124 (E): C 177.850 177.850 178.869 -1.019 RESID 124 (E): CA 59.610 59.610 59.328 0.282 RESID 124 (E): CB 29.920 29.920 29.277 0.643 RESID 124 (E): H 7.620 7.620 7.738 -0.118 RESID 125 (Y): N 119.830 119.830 119.997 -0.167 RESID 125 (Y): HA 4.160 4.160 4.297 -0.137 RESID 125 (Y): C 176.300 176.300 177.197 -0.897 RESID 125 (Y): CA 59.940 59.940 59.444 0.495 RESID 125 (Y): CB 38.590 38.590 38.459 0.132 RESID 125 (Y): H 7.470 7.470 7.515 -0.045 RESID 126 (K): N 119.020 119.020 119.886 -0.866 RESID 126 (K): HA 3.350 3.350 3.720 -0.370 RESID 126 (K): C 178.540 178.540 178.710 -0.170 RESID 126 (K): CA 60.590 60.590 59.447 1.143 RESID 126 (K): CB 32.820 32.820 31.560 1.260 RESID 126 (K): H 8.430 8.430 8.345 0.085 RESID 127 (E): N 118.370 118.370 120.160 -1.790 RESID 127 (E): HA 3.920 3.920 4.001 -0.081 RESID 127 (E): C 179.970 179.970 178.919 1.051 RESID 127 (E): CA 59.490 59.490 59.235 0.255 RESID 127 (E): CB 28.750 28.750 29.538 -0.787 RESID 127 (E): H 8.830 8.830 8.344 0.486 RESID 128 (A): N 125.230 125.230 122.780 2.450 RESID 128 (A): HA 4.030 4.030 4.126 -0.096 RESID 128 (A): C 179.300 179.300 179.825 -0.525 RESID 128 (A): CA 55.260 55.260 55.078 0.182 RESID 128 (A): CB 17.710 17.710 18.387 -0.677 RESID 128 (A): H 8.320 8.320 7.632 0.688 RESID 129 (L): N 117.660 117.660 119.243 -1.583 RESID 129 (L): HA 3.920 3.920 3.831 0.089 RESID 129 (L): C 181.420 181.420 179.009 2.411 RESID 129 (L): CA 57.740 57.740 57.950 -0.210 RESID 129 (L): CB 40.870 40.870 41.323 -0.453 RESID 129 (L): H 8.020 8.020 8.441 -0.421 RESID 130 (D): N 120.490 120.490 119.017 1.473 RESID 130 (D): HA 3.980 3.980 4.374 -0.394 RESID 130 (D): C 179.040 179.040 178.240 0.800 RESID 130 (D): CA 57.590 57.590 57.321 0.269 RESID 130 (D): CB 39.720 39.720 40.780 -1.060 RESID 130 (D): H 8.670 8.670 8.325 0.345 RESID 131 (L): N 123.210 123.210 119.944 3.266 RESID 131 (L): HA 4.540 4.540 4.306 0.234 RESID 131 (L): C 178.990 178.990 178.818 0.172 RESID 131 (L): CA 58.080 58.080 56.784 1.296 RESID 131 (L): CB 41.520 41.520 42.005 -0.485 RESID 131 (L): H 7.780 7.780 7.793 -0.013 RESID 132 (L): N 119.200 119.200 119.278 -0.078 RESID 132 (L): HA 3.820 3.820 3.981 -0.161 RESID 132 (L): C 178.140 178.140 177.657 0.483 RESID 132 (L): CA 58.130 58.130 58.005 0.125 RESID 132 (L): CB 42.400 42.400 41.858 0.542 RESID 132 (L): H 7.820 7.820 8.222 -0.402 RESID 133 (D): N 114.800 114.800 115.051 -0.251 RESID 133 (D): HA 4.610 4.610 4.688 -0.078 RESID 133 (D): C 176.460 176.460 175.445 1.015 RESID 133 (D): CA 55.550 55.550 54.163 1.387 RESID 133 (D): CB 41.780 41.780 40.533 1.247 RESID 133 (D): H 7.120 7.120 7.911 -0.791 RESID 134 (Y): N 121.170 121.170 119.561 1.609 RESID 134 (Y): HA 4.290 4.290 4.667 -0.377 RESID 134 (Y): C 176.620 176.620 174.820 1.800 RESID 134 (Y): CA 60.290 60.290 59.570 0.720 RESID 134 (Y): CB 42.990 42.990 40.902 2.088 RESID 134 (Y): H 7.850 7.850 7.770 0.080 RESID 135 (V): N 113.290 113.290 117.211 -3.921 RESID 135 (V): HA 4.000 4.000 3.727 0.273 RESID 135 (V): C 175.310 175.310 175.944 -0.634 RESID 135 (V): CA 62.040 62.040 61.306 0.734 RESID 135 (V): CB 33.060 33.060 32.099 0.961 RESID 135 (V): H 7.730 7.730 7.717 0.013 RESID 136 (Q): N 122.110 122.110 119.156 2.954 RESID 136 (Q): HA 4.430 4.430 4.310 0.120 RESID 136 (Q): CA 54.780 54.780 54.662 0.118 RESID 136 (Q): CB 28.230 28.230 27.848 0.382 RESID 136 (Q): H 8.560 8.560 8.295 0.265 RESID 137 (P): HA 4.160 4.160 4.256 -0.096 RESID 137 (P): C 178.590 178.590 177.412 1.178 RESID 137 (P): CA 66.080 66.080 65.313 0.767 RESID 137 (P): CB 32.150 32.150 31.900 0.250 RESID 138 (D): N 115.890 115.890 118.110 -2.220 RESID 138 (D): HA 4.350 4.350 4.550 -0.200 RESID 138 (D): C 178.830 178.830 178.389 0.441 RESID 138 (D): CA 56.960 56.960 57.182 -0.222 RESID 138 (D): CB 39.400 39.400 40.620 -1.220 RESID 138 (D): H 8.870 8.870 8.724 0.146 RESID 139 (V): N 123.900 123.900 115.884 8.016 RESID 139 (V): HA 3.890 3.890 3.857 0.033 RESID 139 (V): C 177.550 177.550 177.403 0.147 RESID 139 (V): CA 65.570 65.570 65.856 -0.285 RESID 139 (V): CB 31.970 31.970 31.606 0.364 RESID 139 (V): H 7.530 7.530 7.621 -0.091 RESID 140 (K): N 118.910 118.910 120.718 -1.808 RESID 140 (K): HA 3.790 3.790 4.083 -0.293 RESID 140 (K): C 179.180 179.180 178.730 0.450 RESID 140 (K): CA 60.380 60.380 59.787 0.593 RESID 140 (K): CB 32.080 32.080 32.125 -0.045 RESID 140 (K): H 7.320 7.320 7.627 -0.307 RESID 141 (K): N 119.300 119.300 119.708 -0.408 RESID 141 (K): HA 3.980 3.980 4.012 -0.032 RESID 141 (K): C 178.440 178.440 178.888 -0.448 RESID 141 (K): CA 59.420 59.420 59.691 -0.272 RESID 141 (K): CB 32.480 32.480 32.200 0.280 RESID 141 (K): H 8.130 8.130 7.415 0.715 RESID 142 (A): N 122.910 122.910 121.285 1.625 RESID 142 (A): HA 4.090 4.090 4.185 -0.095 RESID 142 (A): C 180.100 180.100 178.657 1.443 RESID 142 (A): CA 55.000 55.000 54.623 0.377 RESID 142 (A): CB 18.180 18.180 18.223 -0.043 RESID 142 (A): H 7.710 7.710 8.141 -0.431 RESID 143 (C): N 119.360 119.360 116.598 2.762 RESID 143 (C): HA 3.010 3.010 4.149 -1.139 RESID 143 (C): C 177.340 177.340 176.359 0.981 RESID 143 (C): CA 62.130 62.130 61.960 0.170 RESID 143 (C): CB 26.200 26.200 28.326 -2.126 RESID 143 (C): H 8.080 8.080 8.362 -0.282 RESID 144 (C): N 118.740 118.740 119.090 -0.350 RESID 144 (C): HA 4.270 4.270 3.979 0.291 RESID 144 (C): C 177.900 177.900 176.292 1.608 RESID 144 (C): CA 62.730 62.730 63.865 -1.135 RESID 144 (C): CB 26.380 26.380 28.084 -1.704 RESID 144 (C): H 8.030 8.030 8.223 -0.193 RESID 145 (Q): N 119.020 119.020 116.494 2.526 RESID 145 (Q): HA 4.040 4.040 4.340 -0.300 RESID 145 (Q): C 178.480 178.480 176.401 2.079 RESID 145 (Q): CA 58.770 58.770 56.920 1.850 RESID 145 (Q): CB 28.430 28.430 28.190 0.240 RESID 145 (Q): H 8.150 8.150 7.772 0.378 RESID 146 (R): N 118.880 118.880 121.978 -3.098 RESID 146 (R): HA 4.200 4.200 4.347 -0.147 RESID 146 (R): C 177.030 177.030 177.143 -0.113 RESID 146 (R): CA 57.560 57.560 57.247 0.313 RESID 146 (R): CB 29.870 29.870 32.057 -2.187 RESID 146 (R): H 7.870 7.870 8.082 -0.211 RESID 147 (N): N 115.040 115.040 112.321 2.719 RESID 147 (N): HA 4.710 4.710 4.778 -0.068 RESID 147 (N): C 174.370 174.370 174.020 0.350 RESID 147 (N): CA 54.340 54.340 52.845 1.495 RESID 147 (N): CB 40.880 40.880 39.743 1.137 RESID 147 (N): H 7.560 7.560 8.233 -0.673 RESID 148 (Q): N 121.860 121.860 120.210 1.650 RESID 148 (Q): HA 4.360 4.360 4.442 -0.082 RESID 148 (Q): C 174.800 174.800 174.049 0.751 RESID 148 (Q): CA 56.760 56.760 55.129 1.631 RESID 148 (Q): CB 28.820 28.820 31.021 -2.201 RESID 148 (Q): H 7.540 7.540 7.657 -0.117 N HA C CA CB H RESID 105 (G): -0.232 ----- -0.210 0.659 ----- 0.553 RESID 106 (D): 0.456 0.032 0.395 0.725 0.014 0.077 RESID 107 (V): -0.171 -0.235 -1.054 0.750 1.329 0.117 RESID 108 (V): -4.315 0.339 -0.677 -1.523 1.764 -0.554 RESID 109 (Y): -0.709 -0.402 -0.495 1.566 3.694 0.784 RESID 110 (T): -4.777 0.839 -1.215 -1.193 2.127 -0.108 RESID 111 (L): -1.809 0.290 -1.255 -0.940 3.740 0.559 RESID 112 (N): 0.507 0.766 -0.088 -1.260 1.630 0.183 RESID 113 (I): -1.161 0.056 -1.482 0.965 4.354 1.038 RESID 114 (R): 0.375 0.495 -0.055 -0.573 0.356 0.154 RESID 115 (G): 2.462 ----- -0.667 0.517 ----- 0.640 RESID 116 (K): 3.502 -0.347 -0.220 1.203 0.472 0.017 RESID 117 (R): 0.059 -0.309 -0.147 -0.234 0.008 -0.066 RESID 118 (K): 0.524 -0.320 -0.993 0.323 -0.562 0.061 RESID 119 (F): -1.653 -0.079 -1.115 -0.205 -0.246 -0.045 RESID 120 (E): -0.356 -0.431 1.058 -0.015 -0.095 -0.595 RESID 121 (K): 0.486 0.040 0.487 0.992 0.179 0.105 RESID 122 (V): 1.776 0.062 -0.679 0.590 1.016 0.427 RESID 123 (K): 1.125 0.030 -1.166 0.481 1.022 0.555 RESID 124 (E): -0.294 -0.012 -1.019 0.282 0.643 -0.118 RESID 125 (Y): -0.167 -0.137 -0.897 0.495 0.132 -0.045 RESID 126 (K): -0.866 -0.370 -0.170 1.143 1.260 0.085 RESID 127 (E): -1.790 -0.081 1.051 0.255 -0.787 0.486 RESID 128 (A): 2.450 -0.096 -0.525 0.182 -0.677 0.688 RESID 129 (L): -1.583 0.089 2.411 -0.210 -0.453 -0.421 RESID 130 (D): 1.473 -0.394 0.800 0.269 -1.060 0.345 RESID 131 (L): 3.266 0.234 0.172 1.296 -0.485 -0.013 RESID 132 (L): -0.078 -0.161 0.483 0.125 0.542 -0.402 RESID 133 (D): -0.251 -0.078 1.015 1.387 1.247 -0.791 RESID 134 (Y): 1.609 -0.377 1.800 0.720 2.088 0.080 RESID 135 (V): -3.921 0.273 -0.634 0.734 0.961 0.013 RESID 136 (Q): 2.954 0.120 ----- 0.118 0.382 0.265 RESID 137 (P): ----- -0.096 1.178 0.767 0.250 ----- RESID 138 (D): -2.220 -0.200 0.441 -0.222 -1.220 0.146 RESID 139 (V): 8.016 0.033 0.147 -0.285 0.364 -0.091 RESID 140 (K): -1.808 -0.293 0.450 0.593 -0.045 -0.307 RESID 141 (K): -0.408 -0.032 -0.448 -0.272 0.280 0.715 RESID 142 (A): 1.625 -0.095 1.443 0.377 -0.043 -0.431 RESID 143 (C): 2.762 -1.139 0.981 0.170 -2.126 -0.282 RESID 144 (C): -0.350 0.291 1.608 -1.135 -1.704 -0.193 RESID 145 (Q): 2.526 -0.300 2.079 1.850 0.240 0.378 RESID 146 (R): -3.098 -0.147 -0.113 0.313 -2.187 -0.211 RESID 147 (N): 2.719 -0.068 0.350 1.495 1.137 -0.673 RESID 148 (Q): 1.650 -0.082 0.751 1.631 -2.201 -0.117 DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 44 Average Difference: -0.281 +/- 2.340 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 47 Average Difference: 0.017 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 44 Average Difference: -0.103 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 0.855 ppm Count: 45 Average Difference: -0.346 +/- 0.791 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 43 Average Difference: -0.407 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 44 Average Difference: -0.077 +/- 0.413 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 126.664 -3.784 RESID 104 (D): HA 4.660 4.660 4.579 0.081 RESID 104 (D): C 177.260 177.260 175.673 1.587 RESID 104 (D): CA 55.220 55.220 54.339 0.881 RESID 104 (D): CB 41.090 41.090 39.704 1.386 RESID 104 (D): H 8.710 8.710 8.795 -0.085 RESID 105 (G): N 107.920 107.920 107.823 0.097 RESID 105 (G): C 174.010 174.010 175.093 -1.083 RESID 105 (G): CA 45.830 45.830 45.166 0.664 RESID 105 (G): H 8.400 8.400 7.843 0.557 RESID 106 (D): N 119.480 119.480 120.961 -1.481 RESID 106 (D): HA 4.730 4.730 4.772 -0.042 RESID 106 (D): C 175.680 175.680 175.528 0.152 RESID 106 (D): CA 54.110 54.110 53.754 0.356 RESID 106 (D): CB 41.630 41.630 42.355 -0.725 RESID 106 (D): H 8.150 8.150 7.752 0.398 RESID 107 (V): N 121.270 121.270 122.188 -0.918 RESID 107 (V): HA 3.830 3.830 4.009 -0.179 RESID 107 (V): C 174.160 174.160 175.355 -1.195 RESID 107 (V): CA 62.560 62.560 61.645 0.915 RESID 107 (V): CB 33.030 33.030 30.816 2.214 RESID 107 (V): H 7.600 7.600 7.719 -0.119 RESID 108 (V): N 124.760 124.760 128.111 -3.351 RESID 108 (V): HA 4.240 4.240 3.898 0.342 RESID 108 (V): C 175.140 175.140 175.746 -0.606 RESID 108 (V): CA 61.980 61.980 63.055 -1.075 RESID 108 (V): CB 32.750 32.750 30.364 2.386 RESID 108 (V): H 7.960 7.960 8.338 -0.378 RESID 109 (Y): N 128.530 128.530 128.556 -0.026 RESID 109 (Y): HA 4.290 4.290 4.693 -0.403 RESID 109 (Y): C 175.140 175.140 175.597 -0.457 RESID 109 (Y): CA 57.050 57.050 55.392 1.658 RESID 109 (Y): CB 41.490 41.490 37.885 3.605 RESID 109 (Y): H 9.110 9.110 8.217 0.893 RESID 110 (T): N 116.180 116.180 120.744 -4.564 RESID 110 (T): HA 5.170 5.170 4.344 0.826 RESID 110 (T): C 173.440 173.440 174.826 -1.386 RESID 110 (T): CA 61.780 61.780 62.929 -1.149 RESID 110 (T): CB 71.530 71.530 69.456 2.074 RESID 110 (T): H 8.430 8.430 8.519 -0.089 RESID 111 (L): N 126.460 126.460 128.717 -2.257 RESID 111 (L): HA 4.870 4.870 4.606 0.264 RESID 111 (L): C 174.090 174.090 175.454 -1.364 RESID 111 (L): CA 53.310 53.310 54.553 -1.243 RESID 111 (L): CB 46.980 46.980 43.404 3.576 RESID 111 (L): H 9.030 9.030 8.448 0.582 RESID 112 (N): N 124.480 124.480 123.923 0.557 RESID 112 (N): HA 5.530 5.530 4.751 0.779 RESID 112 (N): C 174.960 174.960 175.089 -0.129 RESID 112 (N): CA 52.450 52.450 53.863 -1.413 RESID 112 (N): CB 40.080 40.080 38.383 1.697 RESID 112 (N): H 8.900 8.900 8.691 0.209 RESID 113 (I): N 123.500 123.500 124.833 -1.333 RESID 113 (I): HA 4.290 4.290 4.203 0.087 RESID 113 (I): C 173.790 173.790 175.343 -1.553 RESID 113 (I): CA 61.380 61.380 60.556 0.824 RESID 113 (I): CB 42.860 42.860 38.346 4.514 RESID 113 (I): H 9.460 9.460 8.297 1.163 RESID 114 (R): N 127.930 127.930 128.769 -0.839 RESID 114 (R): HA 4.810 4.810 4.330 0.480 RESID 114 (R): C 176.060 176.060 175.696 0.364 RESID 114 (R): CA 56.130 56.130 56.393 -0.263 RESID 114 (R): CB 31.110 31.110 30.868 0.242 RESID 114 (R): H 8.880 8.880 8.745 0.135 RESID 115 (G): N 115.780 115.780 113.734 2.046 RESID 115 (G): C 173.490 173.490 173.900 -0.410 RESID 115 (G): CA 44.900 44.900 44.264 0.637 RESID 115 (G): H 8.890 8.890 8.381 0.509 RESID 116 (K): N 128.040 128.040 124.746 3.294 RESID 116 (K): HA 3.600 3.600 3.957 -0.357 RESID 116 (K): C 177.760 177.760 177.907 -0.147 RESID 116 (K): CA 60.420 60.420 59.332 1.088 RESID 116 (K): CB 33.130 33.130 32.687 0.443 RESID 116 (K): H 8.650 8.650 8.634 0.016 RESID 117 (R): N 118.160 118.160 118.075 0.085 RESID 117 (R): HA 4.060 4.060 4.287 -0.227 RESID 117 (R): C 179.040 179.040 178.992 0.048 RESID 117 (R): CA 58.950 58.950 58.845 0.105 RESID 117 (R): CB 29.320 29.320 29.050 0.270 RESID 117 (R): H 8.630 8.630 8.671 -0.041 RESID 118 (K): N 120.150 120.150 119.714 0.436 RESID 118 (K): HA 3.770 3.770 4.078 -0.308 RESID 118 (K): C 177.890 177.890 178.883 -0.993 RESID 118 (K): CA 59.890 59.890 59.555 0.335 RESID 118 (K): CB 31.440 31.440 31.989 -0.549 RESID 118 (K): H 8.030 8.030 7.975 0.055 RESID 119 (F): N 119.160 119.160 120.760 -1.600 RESID 119 (F): HA 3.990 3.990 4.068 -0.078 RESID 119 (F): C 176.080 176.080 177.210 -1.130 RESID 119 (F): CA 61.560 61.560 61.837 -0.277 RESID 119 (F): CB 38.780 38.780 39.034 -0.254 RESID 119 (F): H 8.400 8.400 8.506 -0.106 RESID 120 (E): N 117.300 117.300 117.717 -0.417 RESID 120 (E): HA 3.410 3.410 3.795 -0.385 RESID 120 (E): C 179.920 179.920 178.817 1.103 RESID 120 (E): CA 59.780 59.780 59.895 -0.115 RESID 120 (E): CB 29.140 29.140 29.255 -0.115 RESID 120 (E): H 8.380 8.380 8.810 -0.430 RESID 121 (K): N 119.680 119.680 119.153 0.527 RESID 121 (K): HA 4.110 4.110 4.047 0.063 RESID 121 (K): C 179.630 179.630 179.073 0.557 RESID 121 (K): CA 60.060 60.060 59.063 0.997 RESID 121 (K): CB 32.630 32.630 32.442 0.188 RESID 121 (K): H 7.610 7.610 7.480 0.130 RESID 122 (V): N 121.190 121.190 119.696 1.494 RESID 122 (V): HA 3.710 3.710 3.597 0.113 RESID 122 (V): C 177.170 177.170 177.817 -0.647 RESID 122 (V): CA 66.660 66.660 66.664 -0.004 RESID 122 (V): CB 31.620 31.620 30.984 0.636 RESID 122 (V): H 8.360 8.360 7.885 0.475 RESID 123 (K): N 120.870 120.870 119.495 1.375 RESID 123 (K): HA 3.640 3.640 3.601 0.039 RESID 123 (K): C 177.230 177.230 178.283 -1.053 RESID 123 (K): CA 60.140 60.140 59.539 0.600 RESID 123 (K): CB 32.140 32.140 31.231 0.909 RESID 123 (K): H 8.980 8.980 8.377 0.603 RESID 124 (E): N 118.340 118.340 118.795 -0.455 RESID 124 (E): HA 4.020 4.020 4.041 -0.021 RESID 124 (E): C 177.850 177.850 178.790 -0.940 RESID 124 (E): CA 59.610 59.610 59.393 0.217 RESID 124 (E): CB 29.920 29.920 29.194 0.726 RESID 124 (E): H 7.620 7.620 7.731 -0.111 RESID 125 (Y): N 119.830 119.830 119.916 -0.086 RESID 125 (Y): HA 4.160 4.160 4.272 -0.112 RESID 125 (Y): C 176.300 176.300 177.236 -0.936 RESID 125 (Y): CA 59.940 59.940 59.560 0.379 RESID 125 (Y): CB 38.590 38.590 38.303 0.287 RESID 125 (Y): H 7.470 7.470 7.414 0.056 RESID 126 (K): N 119.020 119.020 119.829 -0.809 RESID 126 (K): HA 3.350 3.350 3.741 -0.391 RESID 126 (K): C 178.540 178.540 178.730 -0.190 RESID 126 (K): CA 60.590 60.590 59.422 1.168 RESID 126 (K): CB 32.820 32.820 31.538 1.282 RESID 126 (K): H 8.430 8.430 8.379 0.051 RESID 127 (E): N 118.370 118.370 120.720 -2.350 RESID 127 (E): HA 3.920 3.920 3.995 -0.075 RESID 127 (E): C 179.970 179.970 178.920 1.050 RESID 127 (E): CA 59.490 59.490 59.329 0.161 RESID 127 (E): CB 28.750 28.750 29.596 -0.846 RESID 127 (E): H 8.830 8.830 8.273 0.557 RESID 128 (A): N 125.230 125.230 122.893 2.337 RESID 128 (A): HA 4.030 4.030 4.124 -0.094 RESID 128 (A): C 179.300 179.300 179.867 -0.567 RESID 128 (A): CA 55.260 55.260 55.172 0.088 RESID 128 (A): CB 17.710 17.710 18.380 -0.669 RESID 128 (A): H 8.320 8.320 7.911 0.409 RESID 129 (L): N 117.660 117.660 119.141 -1.481 RESID 129 (L): HA 3.920 3.920 3.813 0.107 RESID 129 (L): C 181.420 181.420 179.124 2.296 RESID 129 (L): CA 57.740 57.740 57.866 -0.126 RESID 129 (L): CB 40.870 40.870 41.309 -0.439 RESID 129 (L): H 8.020 8.020 8.636 -0.616 RESID 130 (D): N 120.490 120.490 119.198 1.292 RESID 130 (D): HA 3.980 3.980 4.352 -0.372 RESID 130 (D): C 179.040 179.040 178.288 0.752 RESID 130 (D): CA 57.590 57.590 57.344 0.246 RESID 130 (D): CB 39.720 39.720 40.821 -1.101 RESID 130 (D): H 8.670 8.670 8.243 0.427 RESID 131 (L): N 123.210 123.210 119.875 3.335 RESID 131 (L): HA 4.540 4.540 4.251 0.289 RESID 131 (L): C 178.990 178.990 178.959 0.031 RESID 131 (L): CA 58.080 58.080 57.091 0.989 RESID 131 (L): CB 41.520 41.520 41.947 -0.427 RESID 131 (L): H 7.780 7.780 8.025 -0.245 RESID 132 (L): N 119.200 119.200 117.899 1.301 RESID 132 (L): HA 3.820 3.820 4.073 -0.253 RESID 132 (L): C 178.140 178.140 178.226 -0.086 RESID 132 (L): CA 58.130 58.130 57.704 0.426 RESID 132 (L): CB 42.400 42.400 41.752 0.648 RESID 132 (L): H 7.820 7.820 8.298 -0.478 RESID 133 (D): N 114.800 114.800 116.383 -1.583 RESID 133 (D): HA 4.610 4.610 4.634 -0.024 RESID 133 (D): C 176.460 176.460 175.717 0.743 RESID 133 (D): CA 55.550 55.550 54.037 1.513 RESID 133 (D): CB 41.780 41.780 41.259 0.521 RESID 133 (D): H 7.120 7.120 7.810 -0.690 RESID 134 (Y): N 121.170 121.170 118.014 3.156 RESID 134 (Y): HA 4.290 4.290 4.642 -0.352 RESID 134 (Y): C 176.620 176.620 174.741 1.879 RESID 134 (Y): CA 60.290 60.290 59.542 0.748 RESID 134 (Y): CB 42.990 42.990 41.390 1.600 RESID 134 (Y): H 7.850 7.850 7.704 0.146 RESID 135 (V): N 113.290 113.290 117.297 -4.007 RESID 135 (V): HA 4.000 4.000 3.811 0.189 RESID 135 (V): C 175.310 175.310 175.607 -0.297 RESID 135 (V): CA 62.040 62.040 61.781 0.259 RESID 135 (V): CB 33.060 33.060 32.196 0.864 RESID 135 (V): H 7.730 7.730 7.763 -0.033 RESID 136 (Q): N 122.110 122.110 120.426 1.684 RESID 136 (Q): HA 4.430 4.430 4.253 0.177 RESID 136 (Q): CA 54.780 54.780 54.836 -0.056 RESID 136 (Q): CB 28.230 28.230 28.130 0.100 RESID 136 (Q): H 8.560 8.560 8.316 0.244 RESID 137 (P): HA 4.160 4.160 4.224 -0.064 RESID 137 (P): C 178.590 178.590 177.106 1.484 RESID 137 (P): CA 66.080 66.080 65.190 0.890 RESID 137 (P): CB 32.150 32.150 31.834 0.316 RESID 138 (D): N 115.890 115.890 118.043 -2.153 RESID 138 (D): HA 4.350 4.350 4.581 -0.231 RESID 138 (D): C 178.830 178.830 178.289 0.541 RESID 138 (D): CA 56.960 56.960 57.033 -0.073 RESID 138 (D): CB 39.400 39.400 40.625 -1.225 RESID 138 (D): H 8.870 8.870 8.523 0.347 RESID 139 (V): N 123.900 123.900 116.653 7.247 RESID 139 (V): HA 3.890 3.890 3.799 0.091 RESID 139 (V): C 177.550 177.550 177.327 0.223 RESID 139 (V): CA 65.570 65.570 65.814 -0.244 RESID 139 (V): CB 31.970 31.970 31.053 0.917 RESID 139 (V): H 7.530 7.530 7.864 -0.334 RESID 140 (K): N 118.910 118.910 120.924 -2.014 RESID 140 (K): HA 3.790 3.790 4.068 -0.278 RESID 140 (K): C 179.180 179.180 178.609 0.571 RESID 140 (K): CA 60.380 60.380 60.161 0.219 RESID 140 (K): CB 32.080 32.080 31.941 0.139 RESID 140 (K): H 7.320 7.320 7.795 -0.475 RESID 141 (K): N 119.300 119.300 119.911 -0.611 RESID 141 (K): HA 3.980 3.980 4.101 -0.121 RESID 141 (K): C 178.440 178.440 178.815 -0.375 RESID 141 (K): CA 59.420 59.420 59.131 0.289 RESID 141 (K): CB 32.480 32.480 32.216 0.264 RESID 141 (K): H 8.130 8.130 7.351 0.779 RESID 142 (A): N 122.910 122.910 121.621 1.289 RESID 142 (A): HA 4.090 4.090 4.353 -0.263 RESID 142 (A): C 180.100 180.100 178.274 1.826 RESID 142 (A): CA 55.000 55.000 54.341 0.659 RESID 142 (A): CB 18.180 18.180 18.505 -0.325 RESID 142 (A): H 7.710 7.710 8.116 -0.406 RESID 143 (C): N 119.360 119.360 116.560 2.800 RESID 143 (C): HA 3.010 3.010 4.200 -1.190 RESID 143 (C): C 177.340 177.340 176.403 0.937 RESID 143 (C): CA 62.130 62.130 62.056 0.074 RESID 143 (C): CB 26.200 26.200 28.620 -2.420 RESID 143 (C): H 8.080 8.080 8.327 -0.247 RESID 144 (C): N 118.740 118.740 119.696 -0.956 RESID 144 (C): HA 4.270 4.270 4.018 0.252 RESID 144 (C): C 177.900 177.900 175.681 2.219 RESID 144 (C): CA 62.730 62.730 62.325 0.405 RESID 144 (C): CB 26.380 26.380 27.756 -1.375 RESID 144 (C): H 8.030 8.030 8.242 -0.212 RESID 145 (Q): N 119.020 119.020 114.551 4.469 RESID 145 (Q): HA 4.040 4.040 4.420 -0.380 RESID 145 (Q): C 178.480 178.480 176.571 1.909 RESID 145 (Q): CA 58.770 58.770 56.354 2.416 RESID 145 (Q): CB 28.430 28.430 28.653 -0.223 RESID 145 (Q): H 8.150 8.150 7.512 0.638 RESID 146 (R): N 118.880 118.880 122.159 -3.279 RESID 146 (R): HA 4.200 4.200 4.383 -0.183 RESID 146 (R): C 177.030 177.030 177.035 -0.005 RESID 146 (R): CA 57.560 57.560 57.164 0.396 RESID 146 (R): CB 29.870 29.870 32.181 -2.311 RESID 146 (R): H 7.870 7.870 8.268 -0.398 RESID 147 (N): N 115.040 115.040 114.719 0.321 RESID 147 (N): HA 4.710 4.710 4.804 -0.094 RESID 147 (N): C 174.370 174.370 174.151 0.219 RESID 147 (N): CA 54.340 54.340 53.168 1.172 RESID 147 (N): CB 40.880 40.880 40.228 0.652 RESID 147 (N): H 7.560 7.560 8.430 -0.870 RESID 148 (Q): N 121.860 121.860 120.025 1.835 RESID 148 (Q): HA 4.360 4.360 4.745 -0.385 RESID 148 (Q): C 174.800 174.800 173.947 0.853 RESID 148 (Q): CA 56.760 56.760 54.774 1.986 RESID 148 (Q): CB 28.820 28.820 32.332 -3.512 RESID 148 (Q): H 7.540 7.540 7.812 -0.272 N HA C CA CB H RESID 105 (G): 0.097 ----- -1.083 0.664 ----- 0.557 RESID 106 (D): -1.481 -0.042 0.152 0.356 -0.725 0.398 RESID 107 (V): -0.918 -0.179 -1.195 0.915 2.214 -0.119 RESID 108 (V): -3.351 0.342 -0.606 -1.075 2.386 -0.378 RESID 109 (Y): -0.026 -0.403 -0.457 1.658 3.605 0.893 RESID 110 (T): -4.564 0.826 -1.386 -1.149 2.074 -0.089 RESID 111 (L): -2.257 0.264 -1.364 -1.243 3.576 0.582 RESID 112 (N): 0.557 0.779 -0.129 -1.413 1.697 0.209 RESID 113 (I): -1.333 0.087 -1.553 0.824 4.514 1.163 RESID 114 (R): -0.839 0.480 0.364 -0.263 0.242 0.135 RESID 115 (G): 2.046 ----- -0.410 0.637 ----- 0.509 RESID 116 (K): 3.294 -0.357 -0.147 1.088 0.443 0.016 RESID 117 (R): 0.085 -0.227 0.048 0.105 0.270 -0.041 RESID 118 (K): 0.436 -0.308 -0.993 0.335 -0.549 0.055 RESID 119 (F): -1.600 -0.078 -1.130 -0.277 -0.254 -0.106 RESID 120 (E): -0.417 -0.385 1.103 -0.115 -0.115 -0.430 RESID 121 (K): 0.527 0.063 0.557 0.997 0.188 0.130 RESID 122 (V): 1.494 0.113 -0.647 -0.004 0.636 0.475 RESID 123 (K): 1.375 0.039 -1.053 0.600 0.909 0.603 RESID 124 (E): -0.455 -0.021 -0.940 0.217 0.726 -0.111 RESID 125 (Y): -0.086 -0.112 -0.936 0.379 0.287 0.056 RESID 126 (K): -0.809 -0.391 -0.190 1.168 1.282 0.051 RESID 127 (E): -2.350 -0.075 1.050 0.161 -0.846 0.557 RESID 128 (A): 2.337 -0.094 -0.567 0.088 -0.669 0.409 RESID 129 (L): -1.481 0.107 2.296 -0.126 -0.439 -0.616 RESID 130 (D): 1.292 -0.372 0.752 0.246 -1.101 0.427 RESID 131 (L): 3.335 0.289 0.031 0.989 -0.427 -0.245 RESID 132 (L): 1.301 -0.253 -0.086 0.426 0.648 -0.478 RESID 133 (D): -1.583 -0.024 0.743 1.513 0.521 -0.690 RESID 134 (Y): 3.156 -0.352 1.879 0.748 1.600 0.146 RESID 135 (V): -4.007 0.189 -0.297 0.259 0.864 -0.033 RESID 136 (Q): 1.684 0.177 ----- -0.056 0.100 0.244 RESID 137 (P): ----- -0.064 1.484 0.890 0.316 ----- RESID 138 (D): -2.153 -0.231 0.541 -0.073 -1.225 0.347 RESID 139 (V): 7.247 0.091 0.223 -0.244 0.917 -0.334 RESID 140 (K): -2.014 -0.278 0.571 0.219 0.139 -0.475 RESID 141 (K): -0.611 -0.121 -0.375 0.289 0.264 0.779 RESID 142 (A): 1.289 -0.263 1.826 0.659 -0.325 -0.406 RESID 143 (C): 2.800 -1.190 0.937 0.074 -2.420 -0.247 RESID 144 (C): -0.956 0.252 2.219 0.405 -1.375 -0.212 RESID 145 (Q): 4.469 -0.380 1.909 2.416 -0.223 0.638 RESID 146 (R): -3.279 -0.183 -0.005 0.396 -2.311 -0.398 RESID 147 (N): 0.321 -0.094 0.219 1.172 0.652 -0.870 RESID 148 (Q): 1.835 -0.385 0.853 1.986 -3.512 -0.272 DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 44 Average Difference: -0.014 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 47 Average Difference: 0.039 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 44 Average Difference: -0.132 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 45 Average Difference: -0.394 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 1.569 ppm Count: 43 Average Difference: -0.371 +/- 1.543 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 44 Average Difference: -0.062 +/- 0.450 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 121.420 1.460 RESID 104 (D): HA 4.660 4.660 4.584 0.076 RESID 104 (D): C 177.260 177.260 176.217 1.043 RESID 104 (D): CA 55.220 55.220 54.440 0.781 RESID 104 (D): CB 41.090 41.090 40.883 0.207 RESID 104 (D): H 8.710 8.710 8.395 0.315 RESID 105 (G): N 107.920 107.920 108.916 -0.996 RESID 105 (G): C 174.010 174.010 174.167 -0.157 RESID 105 (G): CA 45.830 45.830 45.312 0.518 RESID 105 (G): H 8.400 8.400 7.850 0.550 RESID 106 (D): N 119.480 119.480 119.443 0.037 RESID 106 (D): HA 4.730 4.730 4.706 0.024 RESID 106 (D): C 175.680 175.680 175.355 0.325 RESID 106 (D): CA 54.110 54.110 53.343 0.767 RESID 106 (D): CB 41.630 41.630 41.531 0.099 RESID 106 (D): H 8.150 8.150 8.098 0.052 RESID 107 (V): N 121.270 121.270 121.173 0.097 RESID 107 (V): HA 3.830 3.830 4.049 -0.219 RESID 107 (V): C 174.160 174.160 175.020 -0.860 RESID 107 (V): CA 62.560 62.560 61.443 1.117 RESID 107 (V): CB 33.030 33.030 31.356 1.674 RESID 107 (V): H 7.600 7.600 7.478 0.122 RESID 108 (V): N 124.760 124.760 128.652 -3.892 RESID 108 (V): HA 4.240 4.240 3.882 0.358 RESID 108 (V): C 175.140 175.140 175.825 -0.685 RESID 108 (V): CA 61.980 61.980 63.368 -1.388 RESID 108 (V): CB 32.750 32.750 30.969 1.781 RESID 108 (V): H 7.960 7.960 8.479 -0.519 RESID 109 (Y): N 128.530 128.530 129.272 -0.742 RESID 109 (Y): HA 4.290 4.290 4.711 -0.421 RESID 109 (Y): C 175.140 175.140 175.624 -0.484 RESID 109 (Y): CA 57.050 57.050 55.434 1.616 RESID 109 (Y): CB 41.490 41.490 37.700 3.790 RESID 109 (Y): H 9.110 9.110 8.258 0.852 RESID 110 (T): N 116.180 116.180 120.643 -4.463 RESID 110 (T): HA 5.170 5.170 4.311 0.859 RESID 110 (T): C 173.440 173.440 174.820 -1.380 RESID 110 (T): CA 61.780 61.780 63.093 -1.313 RESID 110 (T): CB 71.530 71.530 69.478 2.052 RESID 110 (T): H 8.430 8.430 8.557 -0.127 RESID 111 (L): N 126.460 126.460 128.801 -2.341 RESID 111 (L): HA 4.870 4.870 4.584 0.286 RESID 111 (L): C 174.090 174.090 175.300 -1.210 RESID 111 (L): CA 53.310 53.310 54.547 -1.237 RESID 111 (L): CB 46.980 46.980 43.547 3.433 RESID 111 (L): H 9.030 9.030 8.415 0.615 RESID 112 (N): N 124.480 124.480 124.140 0.340 RESID 112 (N): HA 5.530 5.530 4.761 0.769 RESID 112 (N): C 174.960 174.960 175.083 -0.123 RESID 112 (N): CA 52.450 52.450 53.817 -1.367 RESID 112 (N): CB 40.080 40.080 38.424 1.656 RESID 112 (N): H 8.900 8.900 8.705 0.195 RESID 113 (I): N 123.500 123.500 124.807 -1.307 RESID 113 (I): HA 4.290 4.290 4.201 0.089 RESID 113 (I): C 173.790 173.790 175.364 -1.574 RESID 113 (I): CA 61.380 61.380 60.559 0.821 RESID 113 (I): CB 42.860 42.860 38.358 4.502 RESID 113 (I): H 9.460 9.460 8.342 1.118 RESID 114 (R): N 127.930 127.930 128.667 -0.737 RESID 114 (R): HA 4.810 4.810 4.333 0.477 RESID 114 (R): C 176.060 176.060 175.653 0.407 RESID 114 (R): CA 56.130 56.130 56.341 -0.211 RESID 114 (R): CB 31.110 31.110 30.793 0.318 RESID 114 (R): H 8.880 8.880 8.748 0.132 RESID 115 (G): N 115.780 115.780 113.716 2.064 RESID 115 (G): C 173.490 173.490 173.831 -0.341 RESID 115 (G): CA 44.900 44.900 44.245 0.655 RESID 115 (G): H 8.890 8.890 8.348 0.542 RESID 116 (K): N 128.040 128.040 124.717 3.323 RESID 116 (K): HA 3.600 3.600 3.963 -0.363 RESID 116 (K): C 177.760 177.760 177.941 -0.181 RESID 116 (K): CA 60.420 60.420 59.336 1.084 RESID 116 (K): CB 33.130 33.130 32.671 0.459 RESID 116 (K): H 8.650 8.650 8.625 0.025 RESID 117 (R): N 118.160 118.160 118.030 0.130 RESID 117 (R): HA 4.060 4.060 4.376 -0.316 RESID 117 (R): C 179.040 179.040 179.253 -0.213 RESID 117 (R): CA 58.950 58.950 59.007 -0.057 RESID 117 (R): CB 29.320 29.320 29.108 0.212 RESID 117 (R): H 8.630 8.630 8.716 -0.086 RESID 118 (K): N 120.150 120.150 119.256 0.894 RESID 118 (K): HA 3.770 3.770 4.076 -0.306 RESID 118 (K): C 177.890 177.890 178.913 -1.023 RESID 118 (K): CA 59.890 59.890 59.554 0.336 RESID 118 (K): CB 31.440 31.440 32.012 -0.572 RESID 118 (K): H 8.030 8.030 7.965 0.065 RESID 119 (F): N 119.160 119.160 120.744 -1.584 RESID 119 (F): HA 3.990 3.990 4.062 -0.072 RESID 119 (F): C 176.080 176.080 177.230 -1.150 RESID 119 (F): CA 61.560 61.560 61.862 -0.302 RESID 119 (F): CB 38.780 38.780 39.046 -0.266 RESID 119 (F): H 8.400 8.400 8.487 -0.087 RESID 120 (E): N 117.300 117.300 117.584 -0.284 RESID 120 (E): HA 3.410 3.410 3.808 -0.398 RESID 120 (E): C 179.920 179.920 178.848 1.072 RESID 120 (E): CA 59.780 59.780 59.872 -0.092 RESID 120 (E): CB 29.140 29.140 29.241 -0.102 RESID 120 (E): H 8.380 8.380 8.868 -0.488 RESID 121 (K): N 119.680 119.680 119.153 0.527 RESID 121 (K): HA 4.110 4.110 4.062 0.048 RESID 121 (K): C 179.630 179.630 179.060 0.570 RESID 121 (K): CA 60.060 60.060 59.036 1.024 RESID 121 (K): CB 32.630 32.630 32.475 0.155 RESID 121 (K): H 7.610 7.610 7.551 0.059 RESID 122 (V): N 121.190 121.190 119.781 1.409 RESID 122 (V): HA 3.710 3.710 3.590 0.120 RESID 122 (V): C 177.170 177.170 177.837 -0.667 RESID 122 (V): CA 66.660 66.660 66.669 -0.009 RESID 122 (V): CB 31.620 31.620 30.984 0.636 RESID 122 (V): H 8.360 8.360 7.950 0.410 RESID 123 (K): N 120.870 120.870 119.450 1.420 RESID 123 (K): HA 3.640 3.640 3.600 0.040 RESID 123 (K): C 177.230 177.230 178.227 -0.997 RESID 123 (K): CA 60.140 60.140 59.571 0.569 RESID 123 (K): CB 32.140 32.140 31.257 0.883 RESID 123 (K): H 8.980 8.980 8.369 0.611 RESID 124 (E): N 118.340 118.340 118.607 -0.267 RESID 124 (E): HA 4.020 4.020 4.030 -0.010 RESID 124 (E): C 177.850 177.850 178.865 -1.015 RESID 124 (E): CA 59.610 59.610 59.443 0.167 RESID 124 (E): CB 29.920 29.920 29.276 0.643 RESID 124 (E): H 7.620 7.620 7.710 -0.090 RESID 125 (Y): N 119.830 119.830 119.729 0.101 RESID 125 (Y): HA 4.160 4.160 4.300 -0.140 RESID 125 (Y): C 176.300 176.300 177.187 -0.887 RESID 125 (Y): CA 59.940 59.940 59.479 0.461 RESID 125 (Y): CB 38.590 38.590 38.385 0.205 RESID 125 (Y): H 7.470 7.470 7.408 0.062 RESID 126 (K): N 119.020 119.020 119.954 -0.934 RESID 126 (K): HA 3.350 3.350 3.733 -0.383 RESID 126 (K): C 178.540 178.540 178.688 -0.148 RESID 126 (K): CA 60.590 60.590 59.411 1.179 RESID 126 (K): CB 32.820 32.820 31.542 1.278 RESID 126 (K): H 8.430 8.430 8.406 0.024 RESID 127 (E): N 118.370 118.370 120.349 -1.979 RESID 127 (E): HA 3.920 3.920 3.994 -0.074 RESID 127 (E): C 179.970 179.970 178.928 1.042 RESID 127 (E): CA 59.490 59.490 59.269 0.221 RESID 127 (E): CB 28.750 28.750 29.508 -0.758 RESID 127 (E): H 8.830 8.830 8.178 0.652 RESID 128 (A): N 125.230 125.230 122.741 2.489 RESID 128 (A): HA 4.030 4.030 4.119 -0.089 RESID 128 (A): C 179.300 179.300 179.868 -0.568 RESID 128 (A): CA 55.260 55.260 55.085 0.175 RESID 128 (A): CB 17.710 17.710 18.379 -0.669 RESID 128 (A): H 8.320 8.320 7.665 0.655 RESID 129 (L): N 117.660 117.660 118.945 -1.285 RESID 129 (L): HA 3.920 3.920 3.851 0.069 RESID 129 (L): C 181.420 181.420 179.043 2.377 RESID 129 (L): CA 57.740 57.740 57.793 -0.053 RESID 129 (L): CB 40.870 40.870 41.356 -0.486 RESID 129 (L): H 8.020 8.020 8.348 -0.328 RESID 130 (D): N 120.490 120.490 119.186 1.304 RESID 130 (D): HA 3.980 3.980 4.369 -0.389 RESID 130 (D): C 179.040 179.040 178.220 0.820 RESID 130 (D): CA 57.590 57.590 57.397 0.193 RESID 130 (D): CB 39.720 39.720 40.906 -1.186 RESID 130 (D): H 8.670 8.670 8.292 0.378 RESID 131 (L): N 123.210 123.210 119.813 3.397 RESID 131 (L): HA 4.540 4.540 4.293 0.247 RESID 131 (L): C 178.990 178.990 178.834 0.156 RESID 131 (L): CA 58.080 58.080 56.851 1.229 RESID 131 (L): CB 41.520 41.520 41.972 -0.452 RESID 131 (L): H 7.780 7.780 8.003 -0.223 RESID 132 (L): N 119.200 119.200 118.531 0.669 RESID 132 (L): HA 3.820 3.820 3.999 -0.179 RESID 132 (L): C 178.140 178.140 178.053 0.087 RESID 132 (L): CA 58.130 58.130 57.973 0.157 RESID 132 (L): CB 42.400 42.400 41.788 0.612 RESID 132 (L): H 7.820 7.820 8.039 -0.219 RESID 133 (D): N 114.800 114.800 115.786 -0.986 RESID 133 (D): HA 4.610 4.610 4.557 0.053 RESID 133 (D): C 176.460 176.460 176.150 0.310 RESID 133 (D): CA 55.550 55.550 54.322 1.228 RESID 133 (D): CB 41.780 41.780 41.288 0.492 RESID 133 (D): H 7.120 7.120 7.751 -0.631 RESID 134 (Y): N 121.170 121.170 118.798 2.372 RESID 134 (Y): HA 4.290 4.290 4.625 -0.335 RESID 134 (Y): C 176.620 176.620 175.224 1.396 RESID 134 (Y): CA 60.290 60.290 59.653 0.637 RESID 134 (Y): CB 42.990 42.990 41.129 1.861 RESID 134 (Y): H 7.850 7.850 7.717 0.133 RESID 135 (V): N 113.290 113.290 117.713 -4.423 RESID 135 (V): HA 4.000 4.000 3.825 0.175 RESID 135 (V): C 175.310 175.310 175.716 -0.406 RESID 135 (V): CA 62.040 62.040 61.599 0.441 RESID 135 (V): CB 33.060 33.060 31.784 1.276 RESID 135 (V): H 7.730 7.730 7.739 -0.009 RESID 136 (Q): N 122.110 122.110 120.627 1.483 RESID 136 (Q): HA 4.430 4.430 4.264 0.166 RESID 136 (Q): CA 54.780 54.780 55.080 -0.300 RESID 136 (Q): CB 28.230 28.230 28.031 0.199 RESID 136 (Q): H 8.560 8.560 8.314 0.246 RESID 137 (P): HA 4.160 4.160 4.181 -0.021 RESID 137 (P): C 178.590 178.590 177.530 1.060 RESID 137 (P): CA 66.080 66.080 65.353 0.727 RESID 137 (P): CB 32.150 32.150 31.831 0.319 RESID 138 (D): N 115.890 115.890 118.113 -2.223 RESID 138 (D): HA 4.350 4.350 4.478 -0.128 RESID 138 (D): C 178.830 178.830 178.548 0.282 RESID 138 (D): CA 56.960 56.960 57.473 -0.513 RESID 138 (D): CB 39.400 39.400 40.504 -1.104 RESID 138 (D): H 8.870 8.870 8.742 0.128 RESID 139 (V): N 123.900 123.900 115.804 8.096 RESID 139 (V): HA 3.890 3.890 3.837 0.053 RESID 139 (V): C 177.550 177.550 177.408 0.142 RESID 139 (V): CA 65.570 65.570 65.749 -0.179 RESID 139 (V): CB 31.970 31.970 31.563 0.407 RESID 139 (V): H 7.530 7.530 7.630 -0.100 RESID 140 (K): N 118.910 118.910 119.710 -0.800 RESID 140 (K): HA 3.790 3.790 4.112 -0.322 RESID 140 (K): C 179.180 179.180 178.640 0.540 RESID 140 (K): CA 60.380 60.380 59.713 0.667 RESID 140 (K): CB 32.080 32.080 32.117 -0.037 RESID 140 (K): H 7.320 7.320 7.470 -0.150 RESID 141 (K): N 119.300 119.300 120.348 -1.048 RESID 141 (K): HA 3.980 3.980 4.116 -0.136 RESID 141 (K): C 178.440 178.440 178.787 -0.347 RESID 141 (K): CA 59.420 59.420 59.077 0.343 RESID 141 (K): CB 32.480 32.480 32.339 0.141 RESID 141 (K): H 8.130 8.130 7.364 0.766 RESID 142 (A): N 122.910 122.910 121.635 1.275 RESID 142 (A): HA 4.090 4.090 4.191 -0.101 RESID 142 (A): C 180.100 180.100 178.871 1.229 RESID 142 (A): CA 55.000 55.000 54.623 0.377 RESID 142 (A): CB 18.180 18.180 18.391 -0.211 RESID 142 (A): H 7.710 7.710 8.305 -0.595 RESID 143 (C): N 119.360 119.360 116.283 3.077 RESID 143 (C): HA 3.010 3.010 4.193 -1.183 RESID 143 (C): C 177.340 177.340 176.430 0.910 RESID 143 (C): CA 62.130 62.130 61.490 0.639 RESID 143 (C): CB 26.200 26.200 28.130 -1.929 RESID 143 (C): H 8.080 8.080 8.440 -0.360 RESID 144 (C): N 118.740 118.740 119.339 -0.599 RESID 144 (C): HA 4.270 4.270 4.044 0.226 RESID 144 (C): C 177.900 177.900 175.413 2.487 RESID 144 (C): CA 62.730 62.730 62.153 0.577 RESID 144 (C): CB 26.380 26.380 27.801 -1.421 RESID 144 (C): H 8.030 8.030 7.935 0.095 RESID 145 (Q): N 119.020 119.020 114.430 4.590 RESID 145 (Q): HA 4.040 4.040 4.437 -0.397 RESID 145 (Q): C 178.480 178.480 176.315 2.165 RESID 145 (Q): CA 58.770 58.770 56.157 2.613 RESID 145 (Q): CB 28.430 28.430 28.725 -0.295 RESID 145 (Q): H 8.150 8.150 7.443 0.707 RESID 146 (R): N 118.880 118.880 121.802 -2.922 RESID 146 (R): HA 4.200 4.200 4.459 -0.259 RESID 146 (R): C 177.030 177.030 176.977 0.053 RESID 146 (R): CA 57.560 57.560 57.277 0.283 RESID 146 (R): CB 29.870 29.870 32.393 -2.523 RESID 146 (R): H 7.870 7.870 8.311 -0.441 RESID 147 (N): N 115.040 115.040 113.901 1.139 RESID 147 (N): HA 4.710 4.710 4.843 -0.133 RESID 147 (N): C 174.370 174.370 174.644 -0.274 RESID 147 (N): CA 54.340 54.340 53.199 1.141 RESID 147 (N): CB 40.880 40.880 40.416 0.464 RESID 147 (N): H 7.560 7.560 8.320 -0.760 RESID 148 (Q): N 121.860 121.860 120.763 1.097 RESID 148 (Q): HA 4.360 4.360 4.479 -0.119 RESID 148 (Q): C 174.800 174.800 173.828 0.972 RESID 148 (Q): CA 56.760 56.760 55.103 1.657 RESID 148 (Q): CB 28.820 28.820 31.718 -2.898 RESID 148 (Q): H 7.540 7.540 7.863 -0.323 N HA C CA CB H RESID 105 (G): -0.996 ----- -0.157 0.518 ----- 0.550 RESID 106 (D): 0.037 0.024 0.325 0.767 0.099 0.052 RESID 107 (V): 0.097 -0.219 -0.860 1.117 1.674 0.122 RESID 108 (V): -3.892 0.358 -0.685 -1.388 1.781 -0.519 RESID 109 (Y): -0.742 -0.421 -0.484 1.616 3.790 0.852 RESID 110 (T): -4.463 0.859 -1.380 -1.313 2.052 -0.127 RESID 111 (L): -2.341 0.286 -1.210 -1.237 3.433 0.615 RESID 112 (N): 0.340 0.769 -0.123 -1.367 1.656 0.195 RESID 113 (I): -1.307 0.089 -1.574 0.821 4.502 1.118 RESID 114 (R): -0.737 0.477 0.407 -0.211 0.318 0.132 RESID 115 (G): 2.064 ----- -0.341 0.655 ----- 0.542 RESID 116 (K): 3.323 -0.363 -0.181 1.084 0.459 0.025 RESID 117 (R): 0.130 -0.316 -0.213 -0.057 0.212 -0.086 RESID 118 (K): 0.894 -0.306 -1.023 0.336 -0.572 0.065 RESID 119 (F): -1.584 -0.072 -1.150 -0.302 -0.266 -0.087 RESID 120 (E): -0.284 -0.398 1.072 -0.092 -0.102 -0.488 RESID 121 (K): 0.527 0.048 0.570 1.024 0.155 0.059 RESID 122 (V): 1.409 0.120 -0.667 -0.009 0.636 0.410 RESID 123 (K): 1.420 0.040 -0.997 0.569 0.883 0.611 RESID 124 (E): -0.267 -0.010 -1.015 0.167 0.643 -0.090 RESID 125 (Y): 0.101 -0.140 -0.887 0.461 0.205 0.062 RESID 126 (K): -0.934 -0.383 -0.148 1.179 1.278 0.024 RESID 127 (E): -1.979 -0.074 1.042 0.221 -0.758 0.652 RESID 128 (A): 2.489 -0.089 -0.568 0.175 -0.669 0.655 RESID 129 (L): -1.285 0.069 2.377 -0.053 -0.486 -0.328 RESID 130 (D): 1.304 -0.389 0.820 0.193 -1.186 0.378 RESID 131 (L): 3.397 0.247 0.156 1.229 -0.452 -0.223 RESID 132 (L): 0.669 -0.179 0.087 0.157 0.612 -0.219 RESID 133 (D): -0.986 0.053 0.310 1.228 0.492 -0.631 RESID 134 (Y): 2.372 -0.335 1.396 0.637 1.861 0.133 RESID 135 (V): -4.423 0.175 -0.406 0.441 1.276 -0.009 RESID 136 (Q): 1.483 0.166 ----- -0.300 0.199 0.246 RESID 137 (P): ----- -0.021 1.060 0.727 0.319 ----- RESID 138 (D): -2.223 -0.128 0.282 -0.513 -1.104 0.128 RESID 139 (V): 8.096 0.053 0.142 -0.179 0.407 -0.100 RESID 140 (K): -0.800 -0.322 0.540 0.667 -0.037 -0.150 RESID 141 (K): -1.048 -0.136 -0.347 0.343 0.141 0.766 RESID 142 (A): 1.275 -0.101 1.229 0.377 -0.211 -0.595 RESID 143 (C): 3.077 -1.183 0.910 0.639 -1.929 -0.360 RESID 144 (C): -0.599 0.226 2.487 0.577 -1.421 0.095 RESID 145 (Q): 4.590 -0.397 2.165 2.613 -0.295 0.707 RESID 146 (R): -2.922 -0.259 0.053 0.283 -2.523 -0.441 RESID 147 (N): 1.139 -0.133 -0.274 1.141 0.464 -0.760 RESID 148 (Q): 1.097 -0.119 0.972 1.657 -2.898 -0.323 DATA CS_STAT_INFO N RMS: 2.336 ppm Count: 44 Average Difference: -0.204 +/- 2.354 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 47 Average Difference: 0.023 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 44 Average Difference: -0.108 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 45 Average Difference: -0.386 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 1.482 ppm Count: 43 Average Difference: -0.345 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 44 Average Difference: -0.090 +/- 0.433 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 104 (D): N 122.880 122.880 123.481 -0.601 RESID 104 (D): HA 4.660 4.660 4.690 -0.030 RESID 104 (D): C 177.260 177.260 176.427 0.833 RESID 104 (D): CA 55.220 55.220 54.163 1.056 RESID 104 (D): CB 41.090 41.090 41.614 -0.524 RESID 104 (D): H 8.710 8.710 8.314 0.396 RESID 105 (G): N 107.920 107.920 107.297 0.623 RESID 105 (G): C 174.010 174.010 174.333 -0.323 RESID 105 (G): CA 45.830 45.830 45.052 0.778 RESID 105 (G): H 8.400 8.400 7.900 0.500 RESID 106 (D): N 119.480 119.480 119.727 -0.247 RESID 106 (D): HA 4.730 4.730 4.746 -0.016 RESID 106 (D): C 175.680 175.680 175.211 0.469 RESID 106 (D): CA 54.110 54.110 53.573 0.537 RESID 106 (D): CB 41.630 41.630 41.588 0.042 RESID 106 (D): H 8.150 8.150 8.339 -0.189 RESID 107 (V): N 121.270 121.270 121.220 0.050 RESID 107 (V): HA 3.830 3.830 4.167 -0.337 RESID 107 (V): C 174.160 174.160 175.230 -1.070 RESID 107 (V): CA 62.560 62.560 61.370 1.190 RESID 107 (V): CB 33.030 33.030 32.373 0.657 RESID 107 (V): H 7.600 7.600 7.475 0.125 RESID 108 (V): N 124.760 124.760 128.573 -3.813 RESID 108 (V): HA 4.240 4.240 3.935 0.305 RESID 108 (V): C 175.140 175.140 175.880 -0.740 RESID 108 (V): CA 61.980 61.980 63.246 -1.266 RESID 108 (V): CB 32.750 32.750 30.770 1.980 RESID 108 (V): H 7.960 7.960 8.585 -0.625 RESID 109 (Y): N 128.530 128.530 128.385 0.145 RESID 109 (Y): HA 4.290 4.290 4.747 -0.457 RESID 109 (Y): C 175.140 175.140 175.682 -0.542 RESID 109 (Y): CA 57.050 57.050 55.869 1.181 RESID 109 (Y): CB 41.490 41.490 37.919 3.571 RESID 109 (Y): H 9.110 9.110 8.328 0.782 RESID 110 (T): N 116.180 116.180 120.920 -4.740 RESID 110 (T): HA 5.170 5.170 4.354 0.816 RESID 110 (T): C 173.440 173.440 174.513 -1.073 RESID 110 (T): CA 61.780 61.780 62.720 -0.940 RESID 110 (T): CB 71.530 71.530 69.492 2.038 RESID 110 (T): H 8.430 8.430 8.499 -0.069 RESID 111 (L): N 126.460 126.460 128.617 -2.157 RESID 111 (L): HA 4.870 4.870 4.588 0.282 RESID 111 (L): C 174.090 174.090 175.368 -1.278 RESID 111 (L): CA 53.310 53.310 54.581 -1.271 RESID 111 (L): CB 46.980 46.980 43.547 3.433 RESID 111 (L): H 9.030 9.030 8.481 0.549 RESID 112 (N): N 124.480 124.480 124.102 0.378 RESID 112 (N): HA 5.530 5.530 4.762 0.768 RESID 112 (N): C 174.960 174.960 175.121 -0.161 RESID 112 (N): CA 52.450 52.450 53.807 -1.357 RESID 112 (N): CB 40.080 40.080 38.404 1.676 RESID 112 (N): H 8.900 8.900 8.695 0.205 RESID 113 (I): N 123.500 123.500 124.835 -1.335 RESID 113 (I): HA 4.290 4.290 4.201 0.089 RESID 113 (I): C 173.790 173.790 175.321 -1.531 RESID 113 (I): CA 61.380 61.380 60.541 0.839 RESID 113 (I): CB 42.860 42.860 38.257 4.603 RESID 113 (I): H 9.460 9.460 8.337 1.123 RESID 114 (R): N 127.930 127.930 128.640 -0.710 RESID 114 (R): HA 4.810 4.810 4.311 0.499 RESID 114 (R): C 176.060 176.060 175.717 0.343 RESID 114 (R): CA 56.130 56.130 56.439 -0.309 RESID 114 (R): CB 31.110 31.110 30.846 0.265 RESID 114 (R): H 8.880 8.880 8.682 0.198 RESID 115 (G): N 115.780 115.780 113.761 2.019 RESID 115 (G): C 173.490 173.490 173.838 -0.348 RESID 115 (G): CA 44.900 44.900 44.256 0.644 RESID 115 (G): H 8.890 8.890 8.370 0.520 RESID 116 (K): N 128.040 128.040 124.547 3.493 RESID 116 (K): HA 3.600 3.600 3.996 -0.396 RESID 116 (K): C 177.760 177.760 177.858 -0.098 RESID 116 (K): CA 60.420 60.420 59.259 1.161 RESID 116 (K): CB 33.130 33.130 32.702 0.428 RESID 116 (K): H 8.650 8.650 8.649 0.001 RESID 117 (R): N 118.160 118.160 117.851 0.309 RESID 117 (R): HA 4.060 4.060 4.339 -0.279 RESID 117 (R): C 179.040 179.040 179.234 -0.194 RESID 117 (R): CA 58.950 58.950 58.454 0.496 RESID 117 (R): CB 29.320 29.320 29.067 0.253 RESID 117 (R): H 8.630 8.630 8.698 -0.068 RESID 118 (K): N 120.150 120.150 120.062 0.088 RESID 118 (K): HA 3.770 3.770 4.087 -0.317 RESID 118 (K): C 177.890 177.890 178.847 -0.957 RESID 118 (K): CA 59.890 59.890 59.569 0.321 RESID 118 (K): CB 31.440 31.440 32.004 -0.564 RESID 118 (K): H 8.030 8.030 7.977 0.053 RESID 119 (F): N 119.160 119.160 120.774 -1.614 RESID 119 (F): HA 3.990 3.990 4.071 -0.081 RESID 119 (F): C 176.080 176.080 177.247 -1.167 RESID 119 (F): CA 61.560 61.560 61.838 -0.278 RESID 119 (F): CB 38.780 38.780 39.063 -0.283 RESID 119 (F): H 8.400 8.400 8.537 -0.137 RESID 120 (E): N 117.300 117.300 117.583 -0.283 RESID 120 (E): HA 3.410 3.410 3.750 -0.340 RESID 120 (E): C 179.920 179.920 178.759 1.161 RESID 120 (E): CA 59.780 59.780 59.794 -0.014 RESID 120 (E): CB 29.140 29.140 29.210 -0.070 RESID 120 (E): H 8.380 8.380 8.923 -0.543 RESID 121 (K): N 119.680 119.680 119.182 0.498 RESID 121 (K): HA 4.110 4.110 4.048 0.062 RESID 121 (K): C 179.630 179.630 179.114 0.516 RESID 121 (K): CA 60.060 60.060 59.035 1.025 RESID 121 (K): CB 32.630 32.630 32.433 0.197 RESID 121 (K): H 7.610 7.610 7.558 0.052 RESID 122 (V): N 121.190 121.190 119.693 1.497 RESID 122 (V): HA 3.710 3.710 3.603 0.107 RESID 122 (V): C 177.170 177.170 177.842 -0.672 RESID 122 (V): CA 66.660 66.660 66.640 0.020 RESID 122 (V): CB 31.620 31.620 30.999 0.621 RESID 122 (V): H 8.360 8.360 7.885 0.475 RESID 123 (K): N 120.870 120.870 119.587 1.283 RESID 123 (K): HA 3.640 3.640 3.583 0.057 RESID 123 (K): C 177.230 177.230 178.236 -1.006 RESID 123 (K): CA 60.140 60.140 59.474 0.666 RESID 123 (K): CB 32.140 32.140 31.273 0.867 RESID 123 (K): H 8.980 8.980 8.376 0.604 RESID 124 (E): N 118.340 118.340 117.872 0.468 RESID 124 (E): HA 4.020 4.020 4.088 -0.068 RESID 124 (E): C 177.850 177.850 178.417 -0.567 RESID 124 (E): CA 59.610 59.610 58.759 0.851 RESID 124 (E): CB 29.920 29.920 29.455 0.465 RESID 124 (E): H 7.620 7.620 7.768 -0.148 RESID 125 (Y): N 119.830 119.830 120.717 -0.887 RESID 125 (Y): HA 4.160 4.160 4.304 -0.144 RESID 125 (Y): C 176.300 176.300 177.083 -0.783 RESID 125 (Y): CA 59.940 59.940 59.494 0.446 RESID 125 (Y): CB 38.590 38.590 38.416 0.173 RESID 125 (Y): H 7.470 7.470 7.493 -0.023 RESID 126 (K): N 119.020 119.020 119.957 -0.937 RESID 126 (K): HA 3.350 3.350 3.756 -0.406 RESID 126 (K): C 178.540 178.540 178.712 -0.172 RESID 126 (K): CA 60.590 60.590 59.425 1.165 RESID 126 (K): CB 32.820 32.820 31.539 1.281 RESID 126 (K): H 8.430 8.430 8.445 -0.015 RESID 127 (E): N 118.370 118.370 120.276 -1.906 RESID 127 (E): HA 3.920 3.920 3.997 -0.077 RESID 127 (E): C 179.970 179.970 178.875 1.095 RESID 127 (E): CA 59.490 59.490 59.291 0.199 RESID 127 (E): CB 28.750 28.750 29.558 -0.808 RESID 127 (E): H 8.830 8.830 8.102 0.728 RESID 128 (A): N 125.230 125.230 122.759 2.471 RESID 128 (A): HA 4.030 4.030 4.120 -0.090 RESID 128 (A): C 179.300 179.300 179.907 -0.607 RESID 128 (A): CA 55.260 55.260 55.108 0.152 RESID 128 (A): CB 17.710 17.710 18.395 -0.685 RESID 128 (A): H 8.320 8.320 7.751 0.569 RESID 129 (L): N 117.660 117.660 119.135 -1.475 RESID 129 (L): HA 3.920 3.920 3.860 0.060 RESID 129 (L): C 181.420 181.420 178.946 2.474 RESID 129 (L): CA 57.740 57.740 57.930 -0.190 RESID 129 (L): CB 40.870 40.870 41.369 -0.499 RESID 129 (L): H 8.020 8.020 8.581 -0.561 RESID 130 (D): N 120.490 120.490 118.919 1.571 RESID 130 (D): HA 3.980 3.980 4.398 -0.418 RESID 130 (D): C 179.040 179.040 178.137 0.903 RESID 130 (D): CA 57.590 57.590 57.324 0.266 RESID 130 (D): CB 39.720 39.720 40.814 -1.094 RESID 130 (D): H 8.670 8.670 8.462 0.208 RESID 131 (L): N 123.210 123.210 119.793 3.417 RESID 131 (L): HA 4.540 4.540 4.342 0.198 RESID 131 (L): C 178.990 178.990 178.710 0.280 RESID 131 (L): CA 58.080 58.080 56.664 1.415 RESID 131 (L): CB 41.520 41.520 42.083 -0.563 RESID 131 (L): H 7.780 7.780 7.856 -0.076 RESID 132 (L): N 119.200 119.200 119.624 -0.424 RESID 132 (L): HA 3.820 3.820 3.985 -0.165 RESID 132 (L): C 178.140 178.140 177.727 0.413 RESID 132 (L): CA 58.130 58.130 58.051 0.079 RESID 132 (L): CB 42.400 42.400 41.788 0.612 RESID 132 (L): H 7.820 7.820 8.198 -0.378 RESID 133 (D): N 114.800 114.800 115.325 -0.525 RESID 133 (D): HA 4.610 4.610 4.641 -0.031 RESID 133 (D): C 176.460 176.460 175.555 0.905 RESID 133 (D): CA 55.550 55.550 54.672 0.878 RESID 133 (D): CB 41.780 41.780 40.825 0.955 RESID 133 (D): H 7.120 7.120 8.038 -0.918 RESID 134 (Y): N 121.170 121.170 119.476 1.694 RESID 134 (Y): HA 4.290 4.290 4.658 -0.368 RESID 134 (Y): C 176.620 176.620 174.719 1.901 RESID 134 (Y): CA 60.290 60.290 59.603 0.687 RESID 134 (Y): CB 42.990 42.990 40.979 2.011 RESID 134 (Y): H 7.850 7.850 7.757 0.093 RESID 135 (V): N 113.290 113.290 117.457 -4.167 RESID 135 (V): HA 4.000 4.000 3.792 0.208 RESID 135 (V): C 175.310 175.310 175.914 -0.604 RESID 135 (V): CA 62.040 62.040 61.228 0.812 RESID 135 (V): CB 33.060 33.060 32.114 0.946 RESID 135 (V): H 7.730 7.730 7.816 -0.086 RESID 136 (Q): N 122.110 122.110 120.145 1.965 RESID 136 (Q): HA 4.430 4.430 4.305 0.125 RESID 136 (Q): CA 54.780 54.780 54.628 0.152 RESID 136 (Q): CB 28.230 28.230 27.752 0.478 RESID 136 (Q): H 8.560 8.560 8.305 0.255 RESID 137 (P): HA 4.160 4.160 4.243 -0.083 RESID 137 (P): C 178.590 178.590 177.406 1.184 RESID 137 (P): CA 66.080 66.080 65.376 0.704 RESID 137 (P): CB 32.150 32.150 31.910 0.240 RESID 138 (D): N 115.890 115.890 117.820 -1.930 RESID 138 (D): HA 4.350 4.350 4.522 -0.172 RESID 138 (D): C 178.830 178.830 178.312 0.518 RESID 138 (D): CA 56.960 56.960 57.266 -0.306 RESID 138 (D): CB 39.400 39.400 40.433 -1.033 RESID 138 (D): H 8.870 8.870 8.686 0.184 RESID 139 (V): N 123.900 123.900 116.454 7.446 RESID 139 (V): HA 3.890 3.890 3.871 0.019 RESID 139 (V): C 177.550 177.550 177.080 0.470 RESID 139 (V): CA 65.570 65.570 65.786 -0.216 RESID 139 (V): CB 31.970 31.970 31.390 0.580 RESID 139 (V): H 7.530 7.530 7.583 -0.053 RESID 140 (K): N 118.910 118.910 120.485 -1.575 RESID 140 (K): HA 3.790 3.790 4.080 -0.290 RESID 140 (K): C 179.180 179.180 178.576 0.604 RESID 140 (K): CA 60.380 60.380 60.013 0.367 RESID 140 (K): CB 32.080 32.080 31.915 0.165 RESID 140 (K): H 7.320 7.320 7.556 -0.236 RESID 141 (K): N 119.300 119.300 120.224 -0.924 RESID 141 (K): HA 3.980 3.980 4.093 -0.113 RESID 141 (K): C 178.440 178.440 178.715 -0.275 RESID 141 (K): CA 59.420 59.420 59.155 0.265 RESID 141 (K): CB 32.480 32.480 32.223 0.257 RESID 141 (K): H 8.130 8.130 7.304 0.826 RESID 142 (A): N 122.910 122.910 121.566 1.344 RESID 142 (A): HA 4.090 4.090 4.152 -0.062 RESID 142 (A): C 180.100 180.100 179.587 0.513 RESID 142 (A): CA 55.000 55.000 54.712 0.288 RESID 142 (A): CB 18.180 18.180 18.240 -0.060 RESID 142 (A): H 7.710 7.710 8.195 -0.485 RESID 143 (C): N 119.360 119.360 116.992 2.368 RESID 143 (C): HA 3.010 3.010 4.130 -1.120 RESID 143 (C): C 177.340 177.340 176.590 0.750 RESID 143 (C): CA 62.130 62.130 62.795 -0.665 RESID 143 (C): CB 26.200 26.200 28.198 -1.998 RESID 143 (C): H 8.080 8.080 8.510 -0.430 RESID 144 (C): N 118.740 118.740 118.865 -0.125 RESID 144 (C): HA 4.270 4.270 4.047 0.223 RESID 144 (C): C 177.900 177.900 175.168 2.732 RESID 144 (C): CA 62.730 62.730 62.385 0.345 RESID 144 (C): CB 26.380 26.380 27.766 -1.386 RESID 144 (C): H 8.030 8.030 8.013 0.017 RESID 145 (Q): N 119.020 119.020 114.319 4.701 RESID 145 (Q): HA 4.040 4.040 4.412 -0.372 RESID 145 (Q): C 178.480 178.480 176.169 2.311 RESID 145 (Q): CA 58.770 58.770 56.173 2.597 RESID 145 (Q): CB 28.430 28.430 28.556 -0.126 RESID 145 (Q): H 8.150 8.150 7.339 0.811 RESID 146 (R): N 118.880 118.880 122.234 -3.354 RESID 146 (R): HA 4.200 4.200 4.375 -0.175 RESID 146 (R): C 177.030 177.030 177.183 -0.153 RESID 146 (R): CA 57.560 57.560 57.311 0.249 RESID 146 (R): CB 29.870 29.870 31.992 -2.122 RESID 146 (R): H 7.870 7.870 8.240 -0.370 RESID 147 (N): N 115.040 115.040 114.143 0.897 RESID 147 (N): HA 4.710 4.710 4.807 -0.097 RESID 147 (N): C 174.370 174.370 174.607 -0.237 RESID 147 (N): CA 54.340 54.340 53.127 1.212 RESID 147 (N): CB 40.880 40.880 40.625 0.255 RESID 147 (N): H 7.560 7.560 8.378 -0.818 RESID 148 (Q): N 121.860 121.860 119.855 2.005 RESID 148 (Q): HA 4.360 4.360 4.473 -0.113 RESID 148 (Q): C 174.800 174.800 173.772 1.028 RESID 148 (Q): CA 56.760 56.760 55.199 1.562 RESID 148 (Q): CB 28.820 28.820 31.593 -2.773 RESID 148 (Q): H 7.540 7.540 7.741 -0.201 N HA C CA CB H RESID 105 (G): 0.623 ----- -0.323 0.778 ----- 0.500 RESID 106 (D): -0.247 -0.016 0.469 0.537 0.042 -0.189 RESID 107 (V): 0.050 -0.337 -1.070 1.190 0.657 0.125 RESID 108 (V): -3.813 0.305 -0.740 -1.266 1.980 -0.625 RESID 109 (Y): 0.145 -0.457 -0.542 1.181 3.571 0.782 RESID 110 (T): -4.740 0.816 -1.073 -0.940 2.038 -0.069 RESID 111 (L): -2.157 0.282 -1.278 -1.271 3.433 0.549 RESID 112 (N): 0.378 0.768 -0.161 -1.357 1.676 0.205 RESID 113 (I): -1.335 0.089 -1.531 0.839 4.603 1.123 RESID 114 (R): -0.710 0.499 0.343 -0.309 0.265 0.198 RESID 115 (G): 2.019 ----- -0.348 0.644 ----- 0.520 RESID 116 (K): 3.493 -0.396 -0.098 1.161 0.428 0.001 RESID 117 (R): 0.309 -0.279 -0.194 0.496 0.253 -0.068 RESID 118 (K): 0.088 -0.317 -0.957 0.321 -0.564 0.053 RESID 119 (F): -1.614 -0.081 -1.167 -0.278 -0.283 -0.137 RESID 120 (E): -0.283 -0.340 1.161 -0.014 -0.070 -0.543 RESID 121 (K): 0.498 0.062 0.516 1.025 0.197 0.052 RESID 122 (V): 1.497 0.107 -0.672 0.020 0.621 0.475 RESID 123 (K): 1.283 0.057 -1.006 0.666 0.867 0.604 RESID 124 (E): 0.468 -0.068 -0.567 0.851 0.465 -0.148 RESID 125 (Y): -0.887 -0.144 -0.783 0.446 0.173 -0.023 RESID 126 (K): -0.937 -0.406 -0.172 1.165 1.281 -0.015 RESID 127 (E): -1.906 -0.077 1.095 0.199 -0.808 0.728 RESID 128 (A): 2.471 -0.090 -0.607 0.152 -0.685 0.569 RESID 129 (L): -1.475 0.060 2.474 -0.190 -0.499 -0.561 RESID 130 (D): 1.571 -0.418 0.903 0.266 -1.094 0.208 RESID 131 (L): 3.417 0.198 0.280 1.415 -0.563 -0.076 RESID 132 (L): -0.424 -0.165 0.413 0.079 0.612 -0.378 RESID 133 (D): -0.525 -0.031 0.905 0.878 0.955 -0.918 RESID 134 (Y): 1.694 -0.368 1.901 0.687 2.011 0.093 RESID 135 (V): -4.167 0.208 -0.604 0.812 0.946 -0.086 RESID 136 (Q): 1.965 0.125 ----- 0.152 0.478 0.255 RESID 137 (P): ----- -0.083 1.184 0.704 0.240 ----- RESID 138 (D): -1.930 -0.172 0.518 -0.306 -1.033 0.184 RESID 139 (V): 7.446 0.019 0.470 -0.216 0.580 -0.053 RESID 140 (K): -1.575 -0.290 0.604 0.367 0.165 -0.236 RESID 141 (K): -0.924 -0.113 -0.275 0.265 0.257 0.826 RESID 142 (A): 1.344 -0.062 0.513 0.288 -0.060 -0.485 RESID 143 (C): 2.368 -1.120 0.750 -0.665 -1.998 -0.430 RESID 144 (C): -0.125 0.223 2.732 0.345 -1.386 0.017 RESID 145 (Q): 4.701 -0.372 2.311 2.597 -0.126 0.811 RESID 146 (R): -3.354 -0.175 -0.153 0.249 -2.122 -0.370 RESID 147 (N): 0.897 -0.097 -0.237 1.212 0.255 -0.818 RESID 148 (Q): 2.005 -0.113 1.028 1.562 -2.773 -0.201 DATA CS_STAT_INFO N RMS: 2.280 ppm Count: 44 Average Difference: -0.159 +/- 2.301 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 47 Average Difference: 0.041 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 44 Average Difference: -0.156 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 45 Average Difference: -0.395 +/- 0.780 ppm DATA CS_STAT_INFO CB RMS: 1.448 ppm Count: 43 Average Difference: -0.336 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 44 Average Difference: -0.065 +/- 0.460 ppm